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 3maf_1_B DATA FIRST_RESID 64 DATA SEQUENCE FPSHARLPRA GLPRAEILAE IAAMGAXXXX XXXXXXXXGA VYXXDEHHIA DATA SEQUENCE FLNEVYALQS QSNPLHPDLW PSTAKFEAEV VAMTAHMLGG DAAGGTVCGT DATA SEQUENCE VTSGGTESLL LAMKTYRDWA RATKGITAPE AVVPVSAHAA FDKAAQYFGI DATA SEQUENCE KLVRTPLDAD YRADVAAMRE AITPNTVVVA GSAPGYPHGV VDPIPEIAAL DATA SEQUENCE AAEHGIGCHV DACLGGFILP WAERLGYPVP PFDFRLEGVT SVSADTHKYG DATA SEQUENCE YGAKGTSVIL YRRPDLLHYQ YFIAADWPGG LYFSPTFAGS RPGALSATAW DATA SEQUENCE AAMLSLGEEG YLDATRRILQ AADRLKAGVR AIPSLKILGD PLWVIAVASD DATA SEQUENCE ELNIYQVMEE MAGRGWRLNG LHRPPAFHVA LTLRHTEPGV VDRFLADLQD DATA SEQUENCE AVAQVRAHP 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 64 F HA 0.000 nan 4.527 nan 0.000 0.279 64 F C 0.000 175.768 175.800 -0.053 0.000 0.967 64 F CA 0.000 57.988 58.000 -0.021 0.000 1.383 64 F CB 0.000 39.000 39.000 0.000 0.000 1.145 65 P HA 0.203 nan 4.420 nan 0.000 0.262 65 P C -0.449 176.721 177.300 -0.217 0.000 1.182 65 P CA -0.029 63.022 63.100 -0.082 0.000 0.761 65 P CB 0.941 32.568 31.700 -0.123 0.000 0.795 66 S N 2.219 117.784 115.700 -0.225 0.000 2.578 66 S HA 0.324 4.867 4.470 0.122 0.000 0.283 66 S C -0.501 173.888 174.600 -0.352 0.000 1.195 66 S CA -0.724 57.360 58.200 -0.192 0.000 1.050 66 S CB 0.575 63.738 63.200 -0.061 0.000 1.012 66 S HN 0.511 nan 8.310 nan 0.000 0.511 67 H N 1.622 120.703 119.070 0.019 0.000 2.685 67 H HA 0.629 5.258 4.556 0.122 0.000 0.307 67 H C 0.689 176.023 175.328 0.009 0.000 1.017 67 H CA -0.213 55.842 56.048 0.012 0.000 1.237 67 H CB 1.402 31.168 29.762 0.007 0.000 1.409 67 H HN 0.807 nan 8.280 nan 0.000 0.488 68 A N 3.978 126.848 122.820 0.085 0.000 2.147 68 A HA 0.115 4.508 4.320 0.122 0.000 0.211 68 A C 0.861 178.479 177.584 0.056 0.000 1.160 68 A CA 0.224 52.294 52.037 0.055 0.000 0.781 68 A CB 0.080 19.097 19.000 0.028 0.000 0.842 68 A HN 0.710 nan 8.150 nan 0.000 0.475 69 R N -1.521 119.023 120.500 0.074 0.000 2.663 69 R HA 0.506 4.919 4.340 0.122 0.000 0.267 69 R C -1.556 174.782 176.300 0.064 0.000 1.038 69 R CA -0.955 55.178 56.100 0.055 0.000 0.886 69 R CB 0.281 30.604 30.300 0.037 0.000 1.249 69 R HN -0.047 nan 8.270 nan 0.000 0.463 70 L N 2.701 123.946 121.223 0.036 0.000 2.615 70 L HA 0.109 4.522 4.340 0.122 0.000 0.284 70 L C -1.918 174.972 176.870 0.033 0.000 1.237 70 L CA -0.589 54.263 54.840 0.020 0.000 0.905 70 L CB -0.473 41.591 42.059 0.008 0.000 1.149 70 L HN 0.592 nan 8.230 nan 0.000 0.499 71 P HA 0.129 nan 4.420 nan 0.000 0.269 71 P C 0.263 177.577 177.300 0.022 0.000 1.215 71 P CA -0.301 62.824 63.100 0.040 0.000 0.780 71 P CB 0.543 32.257 31.700 0.023 0.000 0.898 72 R N 2.064 122.579 120.500 0.025 0.000 2.073 72 R HA -0.067 4.346 4.340 0.122 0.000 0.229 72 R C 1.923 178.230 176.300 0.012 0.000 1.120 72 R CA 2.023 58.133 56.100 0.016 0.000 0.967 72 R CB -0.879 29.431 30.300 0.017 0.000 0.862 72 R HN 0.601 nan 8.270 nan 0.000 0.436 73 A N -0.876 121.952 122.820 0.014 0.000 1.844 73 A HA 0.369 4.762 4.320 0.122 0.000 0.212 73 A C 0.713 178.299 177.584 0.004 0.000 1.221 73 A CA 0.991 53.034 52.037 0.010 0.000 0.607 73 A CB -0.557 18.451 19.000 0.014 0.000 0.878 73 A HN 0.486 nan 8.150 nan 0.000 0.451 74 G N -1.245 107.556 108.800 0.000 0.000 3.363 74 G HA2 0.126 4.159 3.960 0.122 0.000 0.685 74 G HA3 0.126 4.159 3.960 0.122 0.000 0.685 74 G C -0.735 174.161 174.900 -0.006 0.000 1.199 74 G CA -0.380 44.714 45.100 -0.010 0.000 0.946 74 G HN 0.579 nan 8.290 nan 0.000 0.558 75 L N 2.778 123.991 121.223 -0.016 0.000 2.379 75 L HA 0.526 4.939 4.340 0.122 0.000 0.269 75 L C -1.546 175.319 176.870 -0.008 0.000 1.084 75 L CA -2.067 52.769 54.840 -0.007 0.000 0.802 75 L CB 1.094 43.146 42.059 -0.011 0.000 1.175 75 L HN 0.339 nan 8.230 nan 0.000 0.448 76 P HA 0.076 nan 4.420 nan 0.000 0.262 76 P C 0.228 177.523 177.300 -0.008 0.000 1.182 76 P CA 0.081 63.181 63.100 -0.001 0.000 0.761 76 P CB 0.490 32.193 31.700 0.006 0.000 0.795 77 R N 2.809 123.303 120.500 -0.010 0.000 2.105 77 R HA -0.196 4.217 4.340 0.122 0.000 0.239 77 R C 2.064 178.355 176.300 -0.015 0.000 1.135 77 R CA 1.817 57.908 56.100 -0.015 0.000 0.967 77 R CB -0.761 29.532 30.300 -0.011 0.000 0.861 77 R HN 0.552 nan 8.270 nan 0.000 0.442 78 A N 1.486 124.301 122.820 -0.008 0.000 1.865 78 A HA -0.243 4.150 4.320 0.122 0.000 0.217 78 A C 1.963 179.543 177.584 -0.006 0.000 1.191 78 A CA 1.634 53.668 52.037 -0.005 0.000 0.623 78 A CB -0.495 18.506 19.000 0.001 0.000 0.826 78 A HN 0.339 nan 8.150 nan 0.000 0.444 79 E N -0.456 119.744 120.200 0.001 0.000 2.085 79 E HA -0.201 4.222 4.350 0.122 0.000 0.194 79 E C 1.986 178.580 176.600 -0.010 0.000 0.994 79 E CA 1.397 57.802 56.400 0.009 0.000 0.801 79 E CB -0.371 29.342 29.700 0.022 0.000 0.743 79 E HN 0.724 nan 8.360 nan 0.000 0.453 80 I N 0.973 121.528 120.570 -0.025 0.000 2.113 80 I HA -0.311 3.932 4.170 0.122 0.000 0.238 80 I C 2.486 178.562 176.117 -0.068 0.000 1.070 80 I CA 1.117 62.385 61.300 -0.053 0.000 1.332 80 I CB -0.317 37.648 38.000 -0.058 0.000 1.044 80 I HN 0.098 nan 8.210 nan 0.000 0.402 81 L N 0.555 121.748 121.223 -0.051 0.000 2.127 81 L HA -0.246 4.167 4.340 0.122 0.000 0.211 81 L C 2.801 179.637 176.870 -0.057 0.000 1.089 81 L CA 1.337 56.146 54.840 -0.053 0.000 0.757 81 L CB -0.698 41.340 42.059 -0.035 0.000 0.899 81 L HN 0.284 nan 8.230 nan 0.000 0.434 82 A N -0.290 122.505 122.820 -0.042 0.000 1.877 82 A HA -0.225 4.168 4.320 0.122 0.000 0.216 82 A C 2.204 179.745 177.584 -0.071 0.000 1.186 82 A CA 1.681 53.702 52.037 -0.027 0.000 0.620 82 A CB -0.425 18.581 19.000 0.010 0.000 0.822 82 A HN 0.432 nan 8.150 nan 0.000 0.443 83 E N -0.335 119.779 120.200 -0.144 0.000 2.051 83 E HA -0.159 4.264 4.350 0.122 0.000 0.192 83 E C 1.942 178.289 176.600 -0.422 0.000 0.991 83 E CA 1.284 57.436 56.400 -0.412 0.000 0.799 83 E CB -0.295 29.124 29.700 -0.468 0.000 0.748 83 E HN 0.694 nan 8.360 nan 0.000 0.449 84 I N 1.030 121.450 120.570 -0.249 0.000 2.163 84 I HA -0.290 3.953 4.170 0.122 0.000 0.243 84 I C 2.585 178.622 176.117 -0.133 0.000 1.085 84 I CA 1.037 62.226 61.300 -0.185 0.000 1.347 84 I CB -0.399 37.524 38.000 -0.129 0.000 1.044 84 I HN 0.094 nan 8.210 nan 0.000 0.408 85 A N 0.819 123.580 122.820 -0.097 0.000 1.902 85 A HA -0.163 4.230 4.320 0.122 0.000 0.217 85 A C 2.571 180.134 177.584 -0.035 0.000 1.181 85 A CA 1.843 53.846 52.037 -0.058 0.000 0.623 85 A CB -0.817 18.160 19.000 -0.038 0.000 0.818 85 A HN 0.444 nan 8.150 nan 0.000 0.443 86 A N -0.322 122.481 122.820 -0.028 0.000 1.883 86 A HA -0.187 4.205 4.320 0.122 0.000 0.217 86 A C 2.259 179.894 177.584 0.084 0.000 1.186 86 A CA 2.049 54.132 52.037 0.076 0.000 0.624 86 A CB -0.587 18.559 19.000 0.244 0.000 0.822 86 A HN 0.557 nan 8.150 nan 0.000 0.444 87 M N -0.627 118.963 119.600 -0.016 0.000 2.132 87 M HA -0.052 4.501 4.480 0.122 0.000 0.263 87 M C 2.313 178.614 176.300 0.002 0.000 1.065 87 M CA 1.424 56.733 55.300 0.015 0.000 1.122 87 M CB -0.688 31.870 32.600 -0.070 0.000 1.365 87 M HN 0.460 nan 8.290 nan 0.000 0.411 88 G N 0.470 109.253 108.800 -0.030 0.000 2.450 88 G HA2 0.005 4.038 3.960 0.122 0.000 0.220 88 G HA3 0.005 4.038 3.960 0.122 0.000 0.220 88 G C 0.822 175.711 174.900 -0.018 0.000 1.130 88 G CA 0.808 45.890 45.100 -0.030 0.000 0.760 88 G HN 0.570 nan 8.290 nan 0.000 0.557 103 A N -1.843 120.825 122.820 -0.252 0.000 1.346 103 A HA -0.207 4.186 4.320 0.122 0.000 0.342 103 A C 0.973 178.428 177.584 -0.216 0.000 1.689 103 A CA 2.494 54.450 52.037 -0.135 0.000 1.090 103 A CB -1.959 17.004 19.000 -0.062 0.000 1.472 103 A HN 1.950 nan 8.150 nan 0.000 0.721 104 V N 0.268 120.014 119.914 -0.280 0.000 2.398 104 V HA 0.633 4.826 4.120 0.122 0.000 0.286 104 V C -0.079 175.821 176.094 -0.323 0.000 1.026 104 V CA -0.370 61.816 62.300 -0.190 0.000 0.868 104 V CB 1.229 32.996 31.823 -0.092 0.000 0.982 104 V HN 0.527 nan 8.190 nan 0.000 0.443 109 E N 1.473 121.659 120.200 -0.023 0.000 2.049 109 E HA -0.312 4.111 4.350 0.122 0.000 0.198 109 E C 0.617 177.112 176.600 -0.176 0.000 1.007 109 E CA 1.743 58.049 56.400 -0.157 0.000 0.809 109 E CB 0.022 29.533 29.700 -0.316 0.000 0.749 109 E HN 0.656 nan 8.360 nan 0.000 0.450 110 H N -2.021 117.073 119.070 0.040 0.000 2.436 110 H HA -0.006 4.623 4.556 0.121 0.000 0.294 110 H C 1.953 177.346 175.328 0.109 0.000 1.048 110 H CA 1.317 57.395 56.048 0.051 0.000 1.353 110 H CB -0.219 29.553 29.762 0.018 0.000 1.414 110 H HN 0.323 nan 8.280 nan 0.000 0.536 111 H N 0.740 119.892 119.070 0.136 0.000 2.270 111 H HA -0.096 4.533 4.556 0.121 0.000 0.299 111 H C 2.027 177.466 175.328 0.185 0.000 1.077 111 H CA 1.908 58.045 56.048 0.149 0.000 1.294 111 H CB -0.410 29.384 29.762 0.054 0.000 1.371 111 H HN 0.246 nan 8.280 nan 0.000 0.491 112 I N 0.476 121.049 120.570 0.005 0.000 2.118 112 I HA -0.350 3.893 4.170 0.122 0.000 0.241 112 I C 2.780 178.855 176.117 -0.069 0.000 1.070 112 I CA 1.315 62.566 61.300 -0.082 0.000 1.327 112 I CB -0.711 37.273 38.000 -0.026 0.000 1.034 112 I HN 0.485 nan 8.210 nan 0.000 0.405 113 A N 0.679 123.491 122.820 -0.013 0.000 1.927 113 A HA -0.309 4.084 4.320 0.122 0.000 0.220 113 A C 2.232 179.848 177.584 0.053 0.000 1.185 113 A CA 2.174 54.216 52.037 0.008 0.000 0.639 113 A CB -1.090 17.921 19.000 0.018 0.000 0.820 113 A HN 0.536 nan 8.150 nan 0.000 0.451 114 F N 0.393 120.301 119.950 -0.070 0.000 2.084 114 F HA -0.075 4.527 4.527 0.125 0.000 0.296 114 F C 1.903 177.652 175.800 -0.085 0.000 1.111 114 F CA 1.616 59.579 58.000 -0.061 0.000 1.224 114 F CB -0.520 38.446 39.000 -0.057 0.000 0.991 114 F HN 0.129 nan 8.300 nan 0.000 0.471 115 L N 0.469 121.409 121.223 -0.473 0.000 2.079 115 L HA -0.272 4.141 4.340 0.122 0.000 0.210 115 L C 2.231 178.944 176.870 -0.261 0.000 1.081 115 L CA 1.391 55.931 54.840 -0.500 0.000 0.752 115 L CB -0.940 40.907 42.059 -0.353 0.000 0.896 115 L HN 0.231 nan 8.230 nan 0.000 0.433 116 N N -0.076 118.526 118.700 -0.163 0.000 2.166 116 N HA -0.216 4.597 4.740 0.122 0.000 0.186 116 N C 1.818 177.315 175.510 -0.021 0.000 1.019 116 N CA 1.176 54.179 53.050 -0.078 0.000 0.856 116 N CB -0.153 38.289 38.487 -0.074 0.000 0.993 116 N HN 0.290 nan 8.380 nan 0.000 0.426 117 E N 0.847 121.008 120.200 -0.064 0.000 2.107 117 E HA -0.022 4.401 4.350 0.122 0.000 0.191 117 E C 1.831 178.395 176.600 -0.061 0.000 0.982 117 E CA 0.430 56.813 56.400 -0.029 0.000 0.809 117 E CB -0.188 29.514 29.700 0.004 0.000 0.756 117 E HN 0.034 nan 8.360 nan 0.000 0.459 118 V N 0.649 120.449 119.914 -0.189 0.000 2.233 118 V HA -0.305 3.888 4.120 0.122 0.000 0.247 118 V C 2.143 178.193 176.094 -0.075 0.000 1.050 118 V CA 2.277 64.467 62.300 -0.184 0.000 1.010 118 V CB -0.996 30.620 31.823 -0.345 0.000 0.637 118 V HN 0.406 nan 8.190 nan 0.000 0.444 119 Y N 1.431 121.642 120.300 -0.148 0.000 2.030 119 Y HA -0.398 4.220 4.550 0.114 0.000 0.272 119 Y C 2.438 178.301 175.900 -0.061 0.000 1.185 119 Y CA 2.424 60.466 58.100 -0.095 0.000 1.120 119 Y CB -0.835 37.569 38.460 -0.093 0.000 0.955 119 Y HN 0.160 nan 8.280 nan 0.000 0.495 120 A N 0.470 123.375 122.820 0.141 0.000 1.915 120 A HA -0.266 4.127 4.320 0.122 0.000 0.220 120 A C 2.330 179.882 177.584 -0.052 0.000 1.198 120 A CA 2.330 54.405 52.037 0.063 0.000 0.647 120 A CB -1.339 17.713 19.000 0.087 0.000 0.825 120 A HN 0.629 nan 8.150 nan 0.000 0.456 121 L N -1.449 119.749 121.223 -0.042 0.000 2.141 121 L HA -0.144 4.269 4.340 0.122 0.000 0.209 121 L C 2.144 178.990 176.870 -0.041 0.000 1.094 121 L CA 1.065 55.895 54.840 -0.017 0.000 0.763 121 L CB -0.407 41.663 42.059 0.017 0.000 0.908 121 L HN 0.434 nan 8.230 nan 0.000 0.437 122 Q N -0.557 119.165 119.800 -0.130 0.000 2.220 122 Q HA 0.052 4.465 4.340 0.122 0.000 0.205 122 Q C 2.062 177.851 176.000 -0.352 0.000 0.865 122 Q CA 0.498 56.207 55.803 -0.156 0.000 0.960 122 Q CB 0.674 29.352 28.738 -0.100 0.000 1.097 122 Q HN 0.538 nan 8.270 nan 0.000 0.493 123 S N 0.685 116.119 115.700 -0.443 0.000 2.372 123 S HA -0.228 4.315 4.470 0.122 0.000 0.227 123 S C 1.638 176.033 174.600 -0.342 0.000 1.044 123 S CA 1.097 58.958 58.200 -0.565 0.000 1.050 123 S CB -0.097 62.910 63.200 -0.321 0.000 0.901 123 S HN 0.228 nan 8.310 nan 0.000 0.447 124 Q N 1.462 121.144 119.800 -0.196 0.000 2.472 124 Q HA 0.302 4.715 4.340 0.122 0.000 0.208 124 Q C 1.054 176.743 176.000 -0.518 0.000 0.958 124 Q CA 0.223 55.943 55.803 -0.139 0.000 0.932 124 Q CB -0.618 28.197 28.738 0.128 0.000 1.007 124 Q HN 0.633 nan 8.270 nan 0.000 0.508 125 S N 1.908 117.150 115.700 -0.764 0.000 2.566 125 S HA 0.077 4.620 4.470 0.122 0.000 0.280 125 S C 0.115 173.997 174.600 -1.197 0.000 1.343 125 S CA -0.099 57.201 58.200 -1.500 0.000 1.036 125 S CB 0.264 63.010 63.200 -0.757 0.000 0.866 125 S HN 0.315 nan 8.310 nan 0.000 0.526 126 N N 3.371 121.306 118.700 -1.275 0.000 3.112 126 N HA 0.297 5.110 4.740 0.122 0.000 0.231 126 N C -2.689 172.734 175.510 -0.145 0.000 1.385 126 N CA -1.312 51.424 53.050 -0.523 0.000 0.790 126 N CB 1.372 39.636 38.487 -0.371 0.000 1.563 126 N HN 0.187 nan 8.380 nan 0.000 0.613 127 P HA -0.088 nan 4.420 nan 0.000 0.224 127 P C 1.507 178.804 177.300 -0.005 0.000 1.142 127 P CA 0.395 63.505 63.100 0.017 0.000 0.778 127 P CB 0.410 32.113 31.700 0.006 0.000 0.764 128 L N -0.876 120.280 121.223 -0.111 0.000 2.201 128 L HA -0.086 4.327 4.340 0.122 0.000 0.212 128 L C 0.752 177.401 176.870 -0.369 0.000 1.105 128 L CA 1.699 56.356 54.840 -0.306 0.000 0.775 128 L CB -0.819 40.981 42.059 -0.431 0.000 0.913 128 L HN 0.107 nan 8.230 nan 0.000 0.440 129 H N 0.294 119.458 119.070 0.157 0.000 2.486 129 H HA 0.301 4.939 4.556 0.136 0.000 0.239 129 H C -1.767 173.695 175.328 0.223 0.000 1.480 129 H CA -1.986 54.175 56.048 0.189 0.000 1.324 129 H CB 0.288 30.217 29.762 0.278 0.000 1.486 129 H HN 0.262 nan 8.280 nan 0.000 0.544 130 P HA -0.151 nan 4.420 nan 0.000 0.220 130 P C 1.102 178.456 177.300 0.090 0.000 1.148 130 P CA 0.948 64.141 63.100 0.156 0.000 0.803 130 P CB 0.438 32.213 31.700 0.124 0.000 0.782 131 D N 0.270 120.713 120.400 0.072 0.000 2.218 131 D HA -0.125 4.588 4.640 0.122 0.000 0.204 131 D C 1.921 178.156 176.300 -0.108 0.000 0.976 131 D CA 0.927 54.923 54.000 -0.008 0.000 0.853 131 D CB -0.726 40.075 40.800 0.002 0.000 0.939 131 D HN 0.267 nan 8.370 nan 0.000 0.481 132 L N -1.671 119.448 121.223 -0.173 0.000 2.253 132 L HA 0.122 4.535 4.340 0.122 0.000 0.205 132 L C 1.068 177.550 176.870 -0.647 0.000 1.078 132 L CA 0.183 54.697 54.840 -0.545 0.000 0.805 132 L CB 0.062 41.536 42.059 -0.975 0.000 0.963 132 L HN 0.015 nan 8.230 nan 0.000 0.459 133 W N 1.541 122.829 121.300 -0.021 0.000 1.986 133 W HA 0.311 5.052 4.660 0.135 0.000 0.287 133 W C -1.899 174.552 176.519 -0.114 0.000 0.866 133 W CA -1.448 55.858 57.345 -0.065 0.000 2.056 133 W CB 0.141 29.574 29.460 -0.045 0.000 2.290 133 W HN -0.014 nan 8.180 nan 0.000 0.396 134 P HA -0.168 nan 4.420 nan 0.000 0.226 134 P C 1.751 178.928 177.300 -0.205 0.000 1.153 134 P CA 1.416 64.470 63.100 -0.077 0.000 0.777 134 P CB 0.155 31.803 31.700 -0.086 0.000 0.794 135 S N -0.398 115.153 115.700 -0.250 0.000 2.359 135 S HA -0.156 4.387 4.470 0.122 0.000 0.224 135 S C 1.998 175.950 174.600 -1.081 0.000 1.035 135 S CA 2.028 59.865 58.200 -0.604 0.000 1.018 135 S CB -2.010 60.962 63.200 -0.379 0.000 0.876 135 S HN 0.109 nan 8.310 nan 0.000 0.448 136 T N 2.847 117.098 114.554 -0.505 0.000 2.701 136 T HA 0.133 4.556 4.350 0.122 0.000 0.263 136 T C 2.252 176.817 174.700 -0.225 0.000 1.040 136 T CA 1.352 63.270 62.100 -0.302 0.000 1.147 136 T CB -0.980 67.871 68.868 -0.028 0.000 0.865 136 T HN 0.630 nan 8.240 nan 0.000 0.426 137 A N 1.591 124.327 122.820 -0.140 0.000 2.042 137 A HA -0.216 4.177 4.320 0.122 0.000 0.222 137 A C 2.177 179.694 177.584 -0.112 0.000 1.167 137 A CA 2.130 54.123 52.037 -0.073 0.000 0.649 137 A CB -0.575 18.403 19.000 -0.037 0.000 0.809 137 A HN 0.549 nan 8.150 nan 0.000 0.457 138 K N -1.071 119.167 120.400 -0.271 0.000 2.044 138 K HA -0.020 4.373 4.320 0.122 0.000 0.204 138 K C 1.760 178.265 176.600 -0.159 0.000 1.045 138 K CA 1.004 57.144 56.287 -0.245 0.000 0.951 138 K CB -0.391 31.873 32.500 -0.393 0.000 0.738 138 K HN 0.441 nan 8.250 nan 0.000 0.443 139 F N 1.920 121.669 119.950 -0.334 0.000 2.063 139 F HA -0.285 4.311 4.527 0.115 0.000 0.298 139 F C 2.393 178.188 175.800 -0.008 0.000 1.109 139 F CA 1.468 59.225 58.000 -0.406 0.000 1.212 139 F CB -0.280 38.493 39.000 -0.378 0.000 0.973 139 F HN 0.238 nan 8.300 nan 0.000 0.480 140 E N 0.408 120.728 120.200 0.199 0.000 2.058 140 E HA -0.241 4.182 4.350 0.122 0.000 0.194 140 E C 2.371 179.078 176.600 0.179 0.000 0.997 140 E CA 1.046 57.557 56.400 0.184 0.000 0.801 140 E CB -0.342 29.437 29.700 0.131 0.000 0.746 140 E HN 0.424 nan 8.360 nan 0.000 0.450 141 A N 1.477 124.377 122.820 0.134 0.000 1.902 141 A HA -0.235 4.158 4.320 0.122 0.000 0.217 141 A C 1.929 179.621 177.584 0.180 0.000 1.181 141 A CA 1.460 53.575 52.037 0.130 0.000 0.623 141 A CB -0.383 18.667 19.000 0.083 0.000 0.818 141 A HN 0.180 nan 8.150 nan 0.000 0.443 142 E N -0.353 119.996 120.200 0.248 0.000 2.107 142 E HA -0.088 4.334 4.350 0.122 0.000 0.191 142 E C 1.979 178.783 176.600 0.340 0.000 0.982 142 E CA 1.118 57.717 56.400 0.333 0.000 0.809 142 E CB -0.264 29.761 29.700 0.542 0.000 0.756 142 E HN 0.406 nan 8.360 nan 0.000 0.459 143 V N 1.215 121.356 119.914 0.378 0.000 2.343 143 V HA -0.211 3.982 4.120 0.122 0.000 0.247 143 V C 2.374 178.616 176.094 0.248 0.000 1.051 143 V CA 1.208 63.704 62.300 0.327 0.000 1.036 143 V CB -0.257 31.759 31.823 0.322 0.000 0.654 143 V HN 0.109 nan 8.190 nan 0.000 0.451 144 V N 0.172 120.212 119.914 0.211 0.000 2.295 144 V HA -0.244 3.949 4.120 0.122 0.000 0.246 144 V C 2.695 178.877 176.094 0.146 0.000 1.049 144 V CA 1.982 64.382 62.300 0.167 0.000 1.024 144 V CB -1.089 30.823 31.823 0.148 0.000 0.648 144 V HN 0.557 nan 8.190 nan 0.000 0.447 145 A N -0.290 122.618 122.820 0.148 0.000 1.865 145 A HA -0.282 4.111 4.320 0.122 0.000 0.217 145 A C 2.243 179.908 177.584 0.135 0.000 1.191 145 A CA 2.497 54.609 52.037 0.125 0.000 0.623 145 A CB -0.545 18.528 19.000 0.122 0.000 0.826 145 A HN 0.496 nan 8.150 nan 0.000 0.444 146 M N -0.832 118.861 119.600 0.155 0.000 2.159 146 M HA -0.119 4.434 4.480 0.122 0.000 0.263 146 M C 2.173 178.563 176.300 0.150 0.000 1.063 146 M CA 1.871 57.263 55.300 0.153 0.000 1.110 146 M CB -0.686 32.018 32.600 0.173 0.000 1.374 146 M HN 0.466 nan 8.290 nan 0.000 0.411 147 T N 0.780 115.415 114.554 0.136 0.000 2.812 147 T HA -0.029 4.394 4.350 0.122 0.000 0.264 147 T C 1.987 176.687 174.700 -0.000 0.000 1.042 147 T CA 1.422 63.542 62.100 0.034 0.000 1.140 147 T CB -0.322 68.602 68.868 0.093 0.000 0.870 147 T HN 0.478 nan 8.240 nan 0.000 0.445 148 A N 1.389 124.250 122.820 0.068 0.000 1.883 148 A HA -0.215 4.178 4.320 0.122 0.000 0.217 148 A C 2.020 179.632 177.584 0.047 0.000 1.186 148 A CA 2.381 54.460 52.037 0.070 0.000 0.624 148 A CB -1.123 17.905 19.000 0.047 0.000 0.822 148 A HN 0.724 nan 8.150 nan 0.000 0.444 149 H N -1.050 118.008 119.070 -0.020 0.000 2.387 149 H HA -0.076 4.552 4.556 0.121 0.000 0.299 149 H C 1.892 177.171 175.328 -0.082 0.000 1.099 149 H CA 1.944 57.971 56.048 -0.034 0.000 1.315 149 H CB -0.188 29.573 29.762 -0.001 0.000 1.380 149 H HN 0.429 nan 8.280 nan 0.000 0.513 150 M N 0.014 119.597 119.600 -0.028 0.000 2.460 150 M HA -0.021 4.532 4.480 0.122 0.000 0.263 150 M C 0.146 176.236 176.300 -0.350 0.000 1.071 150 M CA 1.254 56.425 55.300 -0.215 0.000 1.096 150 M CB 0.276 32.733 32.600 -0.239 0.000 1.408 150 M HN 0.355 nan 8.290 nan 0.000 0.463 151 L N -0.183 120.886 121.223 -0.257 0.000 3.141 151 L HA 0.379 4.791 4.340 0.122 0.000 0.267 151 L C 0.883 177.636 176.870 -0.194 0.000 1.281 151 L CA 0.032 54.694 54.840 -0.296 0.000 1.037 151 L CB 0.307 42.221 42.059 -0.242 0.000 1.407 151 L HN 0.492 nan 8.230 nan 0.000 0.566 152 G N -0.248 108.419 108.800 -0.221 0.000 2.136 152 G HA2 -0.290 3.743 3.960 0.122 0.000 0.242 152 G HA3 -0.290 3.743 3.960 0.122 0.000 0.242 152 G C 1.017 175.880 174.900 -0.063 0.000 0.989 152 G CA 0.225 45.227 45.100 -0.164 0.000 0.682 152 G HN 0.523 nan 8.290 nan 0.000 0.522 153 G N 0.208 108.972 108.800 -0.060 0.000 2.507 153 G HA2 -0.190 3.843 3.960 0.122 0.000 0.221 153 G HA3 -0.190 3.843 3.960 0.122 0.000 0.221 153 G C 1.253 176.072 174.900 -0.135 0.000 1.119 153 G CA 1.683 46.703 45.100 -0.134 0.000 0.751 153 G HN 0.498 nan 8.290 nan 0.000 0.574 154 D N 0.760 121.100 120.400 -0.100 0.000 2.178 154 D HA 0.026 4.739 4.640 0.122 0.000 0.202 154 D C 2.802 179.059 176.300 -0.072 0.000 0.974 154 D CA 1.002 54.962 54.000 -0.067 0.000 0.841 154 D CB -0.441 40.332 40.800 -0.045 0.000 0.953 154 D HN 0.306 nan 8.370 nan 0.000 0.478 155 A N 1.158 123.930 122.820 -0.080 0.000 1.917 155 A HA -0.146 4.247 4.320 0.122 0.000 0.219 155 A C 2.260 179.808 177.584 -0.060 0.000 1.182 155 A CA 2.182 54.183 52.037 -0.061 0.000 0.633 155 A CB -0.701 18.267 19.000 -0.053 0.000 0.819 155 A HN 0.240 nan 8.150 nan 0.000 0.448 156 A N -1.624 121.139 122.820 -0.094 0.000 2.172 156 A HA 0.359 4.752 4.320 0.122 0.000 0.216 156 A C 1.783 179.307 177.584 -0.100 0.000 1.154 156 A CA 1.346 53.309 52.037 -0.123 0.000 0.701 156 A CB -1.142 17.698 19.000 -0.265 0.000 0.789 156 A HN 2.086 nan 8.150 nan 0.000 0.465 157 G N -2.280 106.471 108.800 -0.081 0.000 2.248 157 G HA2 0.205 4.238 3.960 0.122 0.000 0.263 157 G HA3 0.205 4.238 3.960 0.122 0.000 0.263 157 G C 1.384 176.249 174.900 -0.058 0.000 1.082 157 G CA 0.718 45.784 45.100 -0.057 0.000 0.863 157 G HN 2.049 nan 8.290 nan 0.000 0.495 158 G N -1.565 107.194 108.800 -0.069 0.000 2.234 158 G HA2 -0.183 3.850 3.960 0.122 0.000 0.260 158 G HA3 -0.183 3.850 3.960 0.122 0.000 0.260 158 G C 1.652 176.506 174.900 -0.076 0.000 0.987 158 G CA 1.768 46.834 45.100 -0.056 0.000 0.625 158 G HN 2.213 nan 8.290 nan 0.000 0.532 159 T N -1.237 113.255 114.554 -0.103 0.000 3.055 159 T HA 0.374 4.797 4.350 0.122 0.000 0.265 159 T C 1.262 175.864 174.700 -0.162 0.000 1.111 159 T CA 0.630 62.663 62.100 -0.112 0.000 1.118 159 T CB 0.313 69.118 68.868 -0.105 0.000 0.909 159 T HN 0.655 nan 8.240 nan 0.000 0.501 160 V N 3.012 122.782 119.914 -0.240 0.000 2.599 160 V HA 0.251 4.444 4.120 0.122 0.000 0.300 160 V C 0.992 176.986 176.094 -0.167 0.000 1.034 160 V CA -0.525 61.570 62.300 -0.341 0.000 1.115 160 V CB -0.843 30.636 31.823 -0.573 0.000 0.934 160 V HN 0.887 nan 8.190 nan 0.000 0.485 161 C N 2.977 122.215 119.300 -0.104 0.000 3.321 161 C HA 1.111 5.644 4.460 0.122 0.000 0.363 161 C C 0.304 175.342 174.990 0.079 0.000 1.705 161 C CA -0.103 58.913 59.018 -0.004 0.000 1.298 161 C CB 1.110 28.843 27.740 -0.011 0.000 2.086 161 C HN 1.313 nan 8.230 nan 0.000 0.438 162 G N -0.708 108.173 108.800 0.134 0.000 2.344 162 G HA2 0.555 4.588 3.960 0.122 0.000 0.282 162 G HA3 0.555 4.588 3.960 0.122 0.000 0.282 162 G C -1.369 173.653 174.900 0.203 0.000 1.281 162 G CA 0.273 45.491 45.100 0.196 0.000 0.877 162 G HN 1.127 nan 8.290 nan 0.000 0.494 163 T N -0.681 113.991 114.554 0.198 0.000 2.923 163 T HA 0.540 4.963 4.350 0.122 0.000 0.311 163 T C -0.768 174.032 174.700 0.167 0.000 1.183 163 T CA -0.331 61.891 62.100 0.203 0.000 1.020 163 T CB 1.998 71.021 68.868 0.258 0.000 1.165 163 T HN 0.813 nan 8.240 nan 0.000 0.482 164 V N 3.905 123.915 119.914 0.159 0.000 2.432 164 V HA 0.446 4.639 4.120 0.122 0.000 0.271 164 V C 1.126 177.301 176.094 0.135 0.000 1.046 164 V CA -0.208 62.177 62.300 0.143 0.000 0.945 164 V CB 0.779 32.688 31.823 0.144 0.000 0.992 164 V HN 1.122 nan 8.190 nan 0.000 0.471 165 T N 1.303 115.926 114.554 0.116 0.000 2.893 165 T HA 0.320 4.743 4.350 0.122 0.000 0.281 165 T C 0.990 175.742 174.700 0.088 0.000 1.027 165 T CA 0.138 62.301 62.100 0.105 0.000 0.953 165 T CB 1.480 70.397 68.868 0.082 0.000 1.434 165 T HN 0.644 nan 8.240 nan 0.000 0.597 166 S N -1.593 114.146 115.700 0.066 0.000 2.539 166 S HA 0.587 5.130 4.470 0.122 0.000 0.221 166 S C 0.736 175.383 174.600 0.078 0.000 0.987 166 S CA 0.074 58.314 58.200 0.067 0.000 0.929 166 S CB -0.489 62.738 63.200 0.044 0.000 0.832 166 S HN 1.576 nan 8.310 nan 0.000 0.492 167 G N -0.694 108.142 108.800 0.060 0.000 2.325 167 G HA2 0.432 4.465 3.960 0.122 0.000 0.297 167 G HA3 0.432 4.465 3.960 0.122 0.000 0.297 167 G C 0.474 175.366 174.900 -0.015 0.000 1.448 167 G CA -0.157 44.995 45.100 0.087 0.000 0.838 167 G HN 0.366 nan 8.290 nan 0.000 0.579 168 G N -0.562 108.215 108.800 -0.038 0.000 2.469 168 G HA2 -0.093 3.940 3.960 0.122 0.000 0.219 168 G HA3 -0.093 3.940 3.960 0.122 0.000 0.219 168 G C 1.775 176.563 174.900 -0.187 0.000 1.150 168 G CA 2.619 47.646 45.100 -0.121 0.000 0.763 168 G HN 0.937 nan 8.290 nan 0.000 0.561 169 T N 0.309 114.737 114.554 -0.210 0.000 2.652 169 T HA -0.143 4.280 4.350 0.122 0.000 0.267 169 T C 2.120 176.672 174.700 -0.246 0.000 1.039 169 T CA 1.652 63.598 62.100 -0.255 0.000 1.153 169 T CB -0.261 68.478 68.868 -0.214 0.000 0.863 169 T HN 0.571 nan 8.240 nan 0.000 0.428 170 E N 0.548 120.617 120.200 -0.218 0.000 2.085 170 E HA -0.154 4.269 4.350 0.122 0.000 0.194 170 E C 2.381 178.908 176.600 -0.122 0.000 0.994 170 E CA 1.332 57.575 56.400 -0.262 0.000 0.801 170 E CB -0.118 29.475 29.700 -0.179 0.000 0.743 170 E HN 0.325 nan 8.360 nan 0.000 0.453 171 S N 0.551 116.204 115.700 -0.078 0.000 2.359 171 S HA -0.185 4.358 4.470 0.122 0.000 0.223 171 S C 1.938 176.477 174.600 -0.102 0.000 1.039 171 S CA 1.334 59.510 58.200 -0.040 0.000 1.042 171 S CB -0.334 62.850 63.200 -0.027 0.000 0.915 171 S HN 0.276 nan 8.310 nan 0.000 0.439 172 L N 1.115 122.214 121.223 -0.206 0.000 2.012 172 L HA -0.137 4.276 4.340 0.122 0.000 0.210 172 L C 2.359 179.089 176.870 -0.234 0.000 1.073 172 L CA 1.123 55.742 54.840 -0.368 0.000 0.748 172 L CB -0.661 41.052 42.059 -0.576 0.000 0.891 172 L HN 0.304 nan 8.230 nan 0.000 0.431 173 L N -0.583 120.564 121.223 -0.127 0.000 2.012 173 L HA -0.267 4.146 4.340 0.122 0.000 0.210 173 L C 2.606 179.609 176.870 0.222 0.000 1.073 173 L CA 1.412 56.331 54.840 0.133 0.000 0.748 173 L CB -0.608 41.504 42.059 0.087 0.000 0.891 173 L HN 0.296 nan 8.230 nan 0.000 0.431 174 L N -0.279 121.079 121.223 0.224 0.000 2.012 174 L HA -0.251 4.161 4.340 0.122 0.000 0.210 174 L C 2.928 179.868 176.870 0.117 0.000 1.073 174 L CA 1.380 56.376 54.840 0.261 0.000 0.748 174 L CB -0.721 41.512 42.059 0.290 0.000 0.891 174 L HN 0.275 nan 8.230 nan 0.000 0.431 175 A N -0.295 122.564 122.820 0.065 0.000 1.851 175 A HA -0.267 4.126 4.320 0.122 0.000 0.216 175 A C 2.306 179.950 177.584 0.101 0.000 1.195 175 A CA 1.959 54.024 52.037 0.046 0.000 0.622 175 A CB -0.506 18.415 19.000 -0.132 0.000 0.831 175 A HN 0.299 nan 8.150 nan 0.000 0.444 176 M N -0.467 119.205 119.600 0.120 0.000 2.082 176 M HA -0.171 4.382 4.480 0.122 0.000 0.258 176 M C 2.177 178.525 176.300 0.079 0.000 1.069 176 M CA 1.884 57.310 55.300 0.210 0.000 1.102 176 M CB -1.165 31.576 32.600 0.235 0.000 1.336 176 M HN 0.421 nan 8.290 nan 0.000 0.404 177 K N 0.087 120.367 120.400 -0.199 0.000 2.020 177 K HA -0.145 4.248 4.320 0.122 0.000 0.212 177 K C 1.903 178.405 176.600 -0.164 0.000 1.050 177 K CA 2.017 58.013 56.287 -0.485 0.000 0.929 177 K CB -0.493 31.500 32.500 -0.846 0.000 0.714 177 K HN 0.312 nan 8.250 nan 0.000 0.443 178 T N 0.584 115.075 114.554 -0.104 0.000 2.607 178 T HA -0.178 4.245 4.350 0.122 0.000 0.267 178 T C 1.869 176.545 174.700 -0.040 0.000 1.049 178 T CA 1.935 63.972 62.100 -0.105 0.000 1.162 178 T CB -0.576 68.153 68.868 -0.233 0.000 0.863 178 T HN 0.321 nan 8.240 nan 0.000 0.424 179 Y N 1.148 121.525 120.300 0.128 0.000 2.193 179 Y HA -0.201 4.424 4.550 0.125 0.000 0.285 179 Y C 2.829 178.864 175.900 0.225 0.000 1.166 179 Y CA 1.420 59.660 58.100 0.232 0.000 1.181 179 Y CB -0.193 38.388 38.460 0.202 0.000 0.976 179 Y HN 0.069 nan 8.280 nan 0.000 0.520 180 R N 0.689 121.334 120.500 0.243 0.000 2.088 180 R HA -0.203 4.210 4.340 0.122 0.000 0.232 180 R C 1.626 177.951 176.300 0.042 0.000 1.136 180 R CA 2.343 58.522 56.100 0.131 0.000 0.926 180 R CB -0.394 29.962 30.300 0.093 0.000 0.837 180 R HN 0.255 nan 8.270 nan 0.000 0.429 181 D N -0.402 120.003 120.400 0.007 0.000 2.104 181 D HA -0.214 4.499 4.640 0.122 0.000 0.194 181 D C 1.412 177.543 176.300 -0.282 0.000 0.994 181 D CA 1.371 55.344 54.000 -0.046 0.000 0.830 181 D CB -0.656 40.177 40.800 0.055 0.000 0.959 181 D HN 0.440 nan 8.370 nan 0.000 0.452 182 W N 2.051 122.982 121.300 -0.615 0.000 2.318 182 W HA -0.215 4.517 4.660 0.119 0.000 0.313 182 W C 2.322 178.558 176.519 -0.472 0.000 1.221 182 W CA 2.603 59.340 57.345 -1.013 0.000 1.266 182 W CB -0.521 28.591 29.460 -0.580 0.000 1.150 182 W HN -0.035 nan 8.180 nan 0.000 0.496 183 A N 0.595 123.129 122.820 -0.477 0.000 1.969 183 A HA -0.142 4.251 4.320 0.122 0.000 0.218 183 A C 2.050 179.370 177.584 -0.441 0.000 1.169 183 A CA 1.873 53.497 52.037 -0.687 0.000 0.635 183 A CB -0.923 17.922 19.000 -0.259 0.000 0.810 183 A HN 0.471 nan 8.150 nan 0.000 0.445 184 R N -0.065 120.275 120.500 -0.267 0.000 2.070 184 R HA -0.046 4.367 4.340 0.122 0.000 0.232 184 R C 2.265 178.450 176.300 -0.191 0.000 1.138 184 R CA 1.808 57.806 56.100 -0.170 0.000 0.936 184 R CB -0.630 29.621 30.300 -0.081 0.000 0.839 184 R HN 0.331 nan 8.270 nan 0.000 0.429 185 A N -0.565 122.129 122.820 -0.210 0.000 1.917 185 A HA -0.164 4.229 4.320 0.122 0.000 0.219 185 A C 2.207 179.679 177.584 -0.186 0.000 1.182 185 A CA 2.216 54.175 52.037 -0.130 0.000 0.633 185 A CB -0.868 18.131 19.000 -0.001 0.000 0.819 185 A HN 0.530 nan 8.150 nan 0.000 0.448 186 T N -1.414 112.901 114.554 -0.398 0.000 3.033 186 T HA 0.087 4.510 4.350 0.122 0.000 0.248 186 T C 1.609 176.106 174.700 -0.338 0.000 1.040 186 T CA 1.172 63.030 62.100 -0.403 0.000 1.133 186 T CB 0.046 68.445 68.868 -0.782 0.000 0.895 186 T HN 0.508 nan 8.240 nan 0.000 0.465 187 K N -0.041 120.124 120.400 -0.392 0.000 2.402 187 K HA 0.347 4.740 4.320 0.122 0.000 0.203 187 K C 1.270 177.767 176.600 -0.171 0.000 1.077 187 K CA 0.423 56.550 56.287 -0.267 0.000 1.051 187 K CB 1.198 33.509 32.500 -0.315 0.000 0.907 187 K HN 0.287 nan 8.250 nan 0.000 0.554 188 G N 2.529 111.229 108.800 -0.165 0.000 2.168 188 G HA2 -0.271 3.762 3.960 0.122 0.000 0.263 188 G HA3 -0.271 3.762 3.960 0.122 0.000 0.263 188 G C 0.218 175.067 174.900 -0.085 0.000 0.977 188 G CA -0.014 45.025 45.100 -0.102 0.000 0.659 188 G HN 0.261 nan 8.290 nan 0.000 0.533 189 I N 1.761 122.265 120.570 -0.110 0.000 2.598 189 I HA 0.195 4.438 4.170 0.122 0.000 0.284 189 I C 1.697 177.787 176.117 -0.044 0.000 1.140 189 I CA 1.185 62.442 61.300 -0.071 0.000 1.420 189 I CB 0.818 38.771 38.000 -0.080 0.000 1.387 189 I HN 0.282 nan 8.210 nan 0.000 0.553 190 T N 1.154 115.697 114.554 -0.019 0.000 3.004 190 T HA 0.319 4.742 4.350 0.122 0.000 0.266 190 T C 0.593 175.303 174.700 0.017 0.000 0.986 190 T CA 0.004 62.104 62.100 -0.000 0.000 0.902 190 T CB 0.551 69.419 68.868 0.000 0.000 1.118 190 T HN 0.606 nan 8.240 nan 0.000 0.522 191 A N 2.662 125.491 122.820 0.015 0.000 3.215 191 A HA 0.683 5.076 4.320 0.122 0.000 0.320 191 A C -2.916 174.688 177.584 0.033 0.000 1.084 191 A CA -1.543 50.510 52.037 0.026 0.000 0.969 191 A CB -0.037 18.975 19.000 0.020 0.000 1.064 191 A HN 0.226 nan 8.150 nan 0.000 0.513 192 P HA 0.208 nan 4.420 nan 0.000 0.266 192 P C -0.237 177.102 177.300 0.064 0.000 1.195 192 P CA 0.604 63.739 63.100 0.059 0.000 0.768 192 P CB 0.631 32.384 31.700 0.087 0.000 0.838 193 E N 0.676 120.909 120.200 0.055 0.000 2.343 193 E HA 0.745 5.168 4.350 0.122 0.000 0.270 193 E C -1.168 175.459 176.600 0.045 0.000 0.895 193 E CA -1.151 55.276 56.400 0.046 0.000 0.767 193 E CB 2.412 32.126 29.700 0.023 0.000 1.248 193 E HN 0.373 nan 8.360 nan 0.000 0.440 194 A N 1.375 124.218 122.820 0.037 0.000 2.422 194 A HA 0.604 4.997 4.320 0.122 0.000 0.302 194 A C -1.197 176.369 177.584 -0.030 0.000 1.041 194 A CA -0.629 51.418 52.037 0.018 0.000 0.708 194 A CB 1.409 20.451 19.000 0.070 0.000 1.257 194 A HN 0.288 nan 8.150 nan 0.000 0.414 195 V N 3.015 122.888 119.914 -0.070 0.000 2.350 195 V HA 0.582 4.775 4.120 0.122 0.000 0.285 195 V C -0.060 175.944 176.094 -0.149 0.000 1.014 195 V CA -0.436 61.807 62.300 -0.095 0.000 0.831 195 V CB 0.847 32.616 31.823 -0.089 0.000 1.000 195 V HN 1.110 nan 8.190 nan 0.000 0.433 196 V N 3.518 123.321 119.914 -0.185 0.000 2.914 196 V HA 0.779 4.972 4.120 0.122 0.000 0.314 196 V C -2.874 173.118 176.094 -0.169 0.000 1.084 196 V CA -3.077 59.062 62.300 -0.269 0.000 0.963 196 V CB 2.218 33.709 31.823 -0.554 0.000 1.025 196 V HN 0.567 nan 8.190 nan 0.000 0.432 197 P HA 0.109 nan 4.420 nan 0.000 0.269 197 P C 0.931 178.195 177.300 -0.060 0.000 1.209 197 P CA 0.146 63.202 63.100 -0.073 0.000 0.776 197 P CB 1.039 32.712 31.700 -0.045 0.000 0.876 198 V N 2.728 122.628 119.914 -0.024 0.000 2.546 198 V HA -0.252 3.941 4.120 0.122 0.000 0.254 198 V C 1.870 177.971 176.094 0.012 0.000 1.076 198 V CA 2.864 65.163 62.300 -0.001 0.000 1.087 198 V CB -1.146 30.689 31.823 0.020 0.000 0.674 198 V HN 0.726 nan 8.190 nan 0.000 0.470 199 S N 0.518 116.230 115.700 0.020 0.000 2.481 199 S HA 0.214 4.757 4.470 0.122 0.000 0.231 199 S C 1.154 175.772 174.600 0.030 0.000 0.996 199 S CA 0.465 58.675 58.200 0.018 0.000 0.942 199 S CB -0.582 62.646 63.200 0.047 0.000 0.768 199 S HN 0.947 nan 8.310 nan 0.000 0.520 200 A N 3.118 125.952 122.820 0.023 0.000 2.565 200 A HA 0.110 4.503 4.320 0.122 0.000 0.237 200 A C 0.537 178.277 177.584 0.259 0.000 1.053 200 A CA -0.113 51.976 52.037 0.086 0.000 0.755 200 A CB -0.455 18.417 19.000 -0.212 0.000 0.980 200 A HN 0.592 nan 8.150 nan 0.000 0.506 201 H N 1.814 121.097 119.070 0.355 0.000 3.092 201 H HA 0.041 4.672 4.556 0.125 0.000 0.332 201 H C 1.490 176.958 175.328 0.233 0.000 1.029 201 H CA 0.844 57.033 56.048 0.235 0.000 1.376 201 H CB 0.744 30.586 29.762 0.134 0.000 1.329 201 H HN 0.732 nan 8.280 nan 0.000 0.598 202 A N 4.911 127.598 122.820 -0.222 0.000 2.024 202 A HA -0.132 4.261 4.320 0.122 0.000 0.220 202 A C 2.468 180.126 177.584 0.122 0.000 1.164 202 A CA 1.425 53.435 52.037 -0.045 0.000 0.643 202 A CB -0.748 18.135 19.000 -0.195 0.000 0.806 202 A HN 0.820 nan 8.150 nan 0.000 0.451 203 A N -1.203 121.824 122.820 0.345 0.000 2.076 203 A HA -0.072 4.321 4.320 0.122 0.000 0.220 203 A C 1.833 179.370 177.584 -0.079 0.000 1.160 203 A CA 1.341 53.405 52.037 0.045 0.000 0.653 203 A CB -0.799 18.135 19.000 -0.111 0.000 0.801 203 A HN 0.527 nan 8.150 nan 0.000 0.455 204 F N 0.274 120.263 119.950 0.064 0.000 2.171 204 F HA -0.165 4.441 4.527 0.131 0.000 0.300 204 F C 2.160 177.970 175.800 0.017 0.000 1.090 204 F CA 1.612 59.636 58.000 0.040 0.000 1.293 204 F CB -0.035 38.998 39.000 0.056 0.000 1.013 204 F HN 0.264 nan 8.300 nan 0.000 0.486 205 D N 0.037 120.544 120.400 0.178 0.000 2.183 205 D HA -0.117 4.596 4.640 0.122 0.000 0.203 205 D C 2.040 178.345 176.300 0.009 0.000 0.969 205 D CA 0.900 54.956 54.000 0.093 0.000 0.842 205 D CB -0.141 40.700 40.800 0.068 0.000 0.957 205 D HN 0.313 nan 8.370 nan 0.000 0.484 206 K N 1.131 121.470 120.400 -0.101 0.000 1.978 206 K HA -0.126 4.267 4.320 0.122 0.000 0.214 206 K C 2.290 178.617 176.600 -0.456 0.000 1.049 206 K CA 1.253 57.320 56.287 -0.366 0.000 0.939 206 K CB -0.204 31.952 32.500 -0.573 0.000 0.721 206 K HN -0.030 nan 8.250 nan 0.000 0.441 207 A N 1.607 124.259 122.820 -0.280 0.000 1.903 207 A HA -0.287 4.106 4.320 0.122 0.000 0.219 207 A C 2.386 180.068 177.584 0.163 0.000 1.191 207 A CA 2.414 54.471 52.037 0.034 0.000 0.638 207 A CB -1.050 18.100 19.000 0.251 0.000 0.823 207 A HN 0.429 nan 8.150 nan 0.000 0.451 208 A N -0.792 122.115 122.820 0.144 0.000 1.873 208 A HA -0.275 4.118 4.320 0.122 0.000 0.218 208 A C 2.139 179.801 177.584 0.131 0.000 1.193 208 A CA 1.961 54.095 52.037 0.161 0.000 0.629 208 A CB -0.713 18.366 19.000 0.133 0.000 0.826 208 A HN 0.703 nan 8.150 nan 0.000 0.447 209 Q N -1.944 117.917 119.800 0.101 0.000 2.083 209 Q HA -0.140 4.273 4.340 0.122 0.000 0.198 209 Q C 2.033 178.113 176.000 0.133 0.000 0.969 209 Q CA 1.495 57.371 55.803 0.122 0.000 0.838 209 Q CB -0.343 28.480 28.738 0.140 0.000 0.900 209 Q HN 0.747 nan 8.270 nan 0.000 0.436 210 Y N -0.281 119.876 120.300 -0.237 0.000 2.097 210 Y HA -0.175 4.440 4.550 0.109 0.000 0.282 210 Y C 1.530 177.163 175.900 -0.445 0.000 1.152 210 Y CA 0.891 58.688 58.100 -0.504 0.000 1.136 210 Y CB -0.326 37.507 38.460 -1.045 0.000 0.975 210 Y HN 0.097 nan 8.280 nan 0.000 0.498 211 F N -1.292 118.817 119.950 0.266 0.000 2.653 211 F HA 0.402 4.993 4.527 0.106 0.000 0.304 211 F C 1.428 177.305 175.800 0.128 0.000 1.092 211 F CA 0.135 58.241 58.000 0.177 0.000 1.279 211 F CB 0.225 39.335 39.000 0.185 0.000 1.044 211 F HN 0.034 nan 8.300 nan 0.000 0.564 212 G N 2.491 111.426 108.800 0.225 0.000 2.353 212 G HA2 -0.283 3.750 3.960 0.122 0.000 0.294 212 G HA3 -0.283 3.750 3.960 0.122 0.000 0.294 212 G C -0.450 174.548 174.900 0.163 0.000 1.077 212 G CA -0.245 44.950 45.100 0.158 0.000 1.098 212 G HN 0.393 nan 8.290 nan 0.000 0.511 213 I N -0.094 120.581 120.570 0.175 0.000 2.436 213 I HA 0.314 4.557 4.170 0.122 0.000 0.289 213 I C 0.539 176.727 176.117 0.119 0.000 1.010 213 I CA -1.029 60.364 61.300 0.155 0.000 1.098 213 I CB 1.956 40.077 38.000 0.202 0.000 1.266 213 I HN 0.181 nan 8.210 nan 0.000 0.434 214 K N 6.301 126.754 120.400 0.087 0.000 2.402 214 K HA 0.209 4.602 4.320 0.122 0.000 0.285 214 K C -0.989 175.648 176.600 0.063 0.000 1.054 214 K CA -0.353 55.973 56.287 0.065 0.000 1.001 214 K CB 0.563 33.091 32.500 0.046 0.000 0.946 214 K HN 0.431 nan 8.250 nan 0.000 0.473 215 L N 6.045 127.305 121.223 0.062 0.000 2.264 215 L HA 0.301 4.714 4.340 0.122 0.000 0.289 215 L C -1.302 175.580 176.870 0.020 0.000 1.044 215 L CA -0.371 54.499 54.840 0.050 0.000 0.807 215 L CB 1.600 43.704 42.059 0.075 0.000 1.192 215 L HN 0.377 nan 8.230 nan 0.000 0.425 216 V N 6.146 126.057 119.914 -0.005 0.000 2.334 216 V HA 0.503 4.696 4.120 0.122 0.000 0.281 216 V C 0.145 176.215 176.094 -0.039 0.000 1.016 216 V CA -0.649 61.641 62.300 -0.017 0.000 0.832 216 V CB 1.104 32.914 31.823 -0.021 0.000 0.999 216 V HN 0.654 nan 8.190 nan 0.000 0.439 217 R N 2.898 123.380 120.500 -0.030 0.000 2.229 217 R HA 0.522 4.935 4.340 0.122 0.000 0.328 217 R C 0.397 176.676 176.300 -0.034 0.000 1.009 217 R CA -0.317 55.758 56.100 -0.041 0.000 0.864 217 R CB 1.557 31.844 30.300 -0.022 0.000 1.085 217 R HN 0.851 nan 8.270 nan 0.000 0.453 218 T N 0.695 115.222 114.554 -0.045 0.000 2.927 218 T HA 0.483 4.905 4.350 0.122 0.000 0.281 218 T C -2.362 172.320 174.700 -0.030 0.000 0.998 218 T CA -2.325 59.752 62.100 -0.037 0.000 1.019 218 T CB 1.723 70.564 68.868 -0.045 0.000 1.061 218 T HN 0.185 nan 8.240 nan 0.000 0.518 219 P HA 0.339 nan 4.420 nan 0.000 0.274 219 P C -0.417 176.859 177.300 -0.039 0.000 1.237 219 P CA -0.618 62.463 63.100 -0.032 0.000 0.793 219 P CB 0.432 32.109 31.700 -0.039 0.000 0.977 220 L N 1.038 122.230 121.223 -0.053 0.000 2.400 220 L HA 0.426 4.839 4.340 0.122 0.000 0.264 220 L C 0.840 177.636 176.870 -0.123 0.000 1.061 220 L CA -0.732 54.065 54.840 -0.071 0.000 0.799 220 L CB 0.600 42.618 42.059 -0.069 0.000 1.240 220 L HN 0.449 nan 8.230 nan 0.000 0.461 221 D N -0.283 120.041 120.400 -0.125 0.000 2.549 221 D HA 0.327 5.040 4.640 0.122 0.000 0.270 221 D C 0.752 176.915 176.300 -0.228 0.000 1.181 221 D CA -0.257 53.661 54.000 -0.136 0.000 1.070 221 D CB 0.938 41.692 40.800 -0.077 0.000 1.154 221 D HN 0.501 nan 8.370 nan 0.000 0.602 222 A N -0.181 122.534 122.820 -0.175 0.000 1.986 222 A HA -0.180 4.213 4.320 0.122 0.000 0.220 222 A C 1.203 178.685 177.584 -0.171 0.000 1.171 222 A CA 1.881 53.802 52.037 -0.194 0.000 0.640 222 A CB -0.818 18.123 19.000 -0.098 0.000 0.811 222 A HN 0.688 nan 8.150 nan 0.000 0.451 223 D N -3.271 117.090 120.400 -0.064 0.000 2.388 223 D HA 0.181 4.894 4.640 0.122 0.000 0.221 223 D C -0.561 175.864 176.300 0.209 0.000 1.133 223 D CA -0.336 53.721 54.000 0.095 0.000 0.831 223 D CB -0.405 40.427 40.800 0.053 0.000 0.962 223 D HN 0.497 nan 8.370 nan 0.000 0.502 224 Y N 0.226 120.492 120.300 -0.057 0.000 4.032 224 Y HA -0.275 4.347 4.550 0.121 0.000 0.230 224 Y C 0.394 176.298 175.900 0.006 0.000 1.202 224 Y CA 0.279 58.357 58.100 -0.037 0.000 1.878 224 Y CB -1.994 36.402 38.460 -0.107 0.000 1.586 224 Y HN 0.120 nan 8.280 nan 0.000 0.673 225 R N 0.543 121.084 120.500 0.069 0.000 2.668 225 R HA 0.791 5.204 4.340 0.122 0.000 0.279 225 R C 0.379 176.687 176.300 0.013 0.000 0.976 225 R CA -0.414 55.714 56.100 0.047 0.000 0.978 225 R CB 1.206 31.523 30.300 0.028 0.000 1.133 225 R HN 0.209 nan 8.270 nan 0.000 0.484 226 A N 1.760 124.586 122.820 0.010 0.000 2.567 226 A HA -0.075 4.318 4.320 0.122 0.000 0.240 226 A C 0.101 177.673 177.584 -0.019 0.000 1.053 226 A CA 0.145 52.176 52.037 -0.009 0.000 0.755 226 A CB -0.080 18.910 19.000 -0.016 0.000 0.978 226 A HN 0.661 nan 8.150 nan 0.000 0.507 227 D N 3.075 123.458 120.400 -0.029 0.000 2.352 227 D HA 0.194 4.907 4.640 0.122 0.000 0.245 227 D C 1.035 177.319 176.300 -0.027 0.000 1.224 227 D CA -0.191 53.790 54.000 -0.031 0.000 0.879 227 D CB 0.943 41.719 40.800 -0.039 0.000 1.057 227 D HN 0.149 nan 8.370 nan 0.000 0.491 228 V N 4.587 124.489 119.914 -0.021 0.000 2.453 228 V HA -0.174 4.019 4.120 0.122 0.000 0.247 228 V C 2.514 178.597 176.094 -0.017 0.000 1.048 228 V CA 1.691 63.980 62.300 -0.019 0.000 1.049 228 V CB -0.743 31.075 31.823 -0.010 0.000 0.672 228 V HN 0.676 nan 8.190 nan 0.000 0.457 229 A N 0.619 123.430 122.820 -0.014 0.000 1.865 229 A HA -0.184 4.209 4.320 0.122 0.000 0.217 229 A C 2.496 180.069 177.584 -0.017 0.000 1.191 229 A CA 2.347 54.377 52.037 -0.011 0.000 0.623 229 A CB -1.003 17.990 19.000 -0.011 0.000 0.826 229 A HN 0.577 nan 8.150 nan 0.000 0.444 230 A N -0.770 122.036 122.820 -0.024 0.000 1.892 230 A HA -0.237 4.156 4.320 0.122 0.000 0.218 230 A C 2.311 179.874 177.584 -0.035 0.000 1.188 230 A CA 2.131 54.151 52.037 -0.028 0.000 0.631 230 A CB -0.597 18.384 19.000 -0.031 0.000 0.822 230 A HN 0.561 nan 8.150 nan 0.000 0.447 231 M N -1.630 117.946 119.600 -0.040 0.000 2.086 231 M HA -0.187 4.366 4.480 0.122 0.000 0.261 231 M C 2.463 178.723 176.300 -0.066 0.000 1.067 231 M CA 2.082 57.349 55.300 -0.055 0.000 1.116 231 M CB -0.353 32.214 32.600 -0.055 0.000 1.348 231 M HN 0.571 nan 8.290 nan 0.000 0.407 232 R N 0.732 121.204 120.500 -0.047 0.000 2.096 232 R HA -0.214 4.199 4.340 0.122 0.000 0.240 232 R C 1.701 177.973 176.300 -0.047 0.000 1.139 232 R CA 2.153 58.228 56.100 -0.043 0.000 0.952 232 R CB -0.241 30.067 30.300 0.014 0.000 0.854 232 R HN 0.436 nan 8.270 nan 0.000 0.436 233 E N -0.406 119.777 120.200 -0.028 0.000 2.160 233 E HA -0.174 4.249 4.350 0.122 0.000 0.195 233 E C 1.748 178.327 176.600 -0.035 0.000 0.991 233 E CA 1.230 57.617 56.400 -0.021 0.000 0.810 233 E CB -0.047 29.643 29.700 -0.016 0.000 0.742 233 E HN 0.522 nan 8.360 nan 0.000 0.466 234 A N 1.093 123.883 122.820 -0.051 0.000 2.123 234 A HA 0.058 4.451 4.320 0.122 0.000 0.214 234 A C 1.207 178.748 177.584 -0.070 0.000 1.152 234 A CA -0.168 51.837 52.037 -0.052 0.000 0.728 234 A CB -0.423 18.547 19.000 -0.050 0.000 0.814 234 A HN 0.297 nan 8.150 nan 0.000 0.464 235 I N -1.475 119.025 120.570 -0.116 0.000 2.696 235 I HA 0.499 4.742 4.170 0.122 0.000 0.284 235 I C -0.051 176.004 176.117 -0.103 0.000 1.129 235 I CA 0.668 61.872 61.300 -0.161 0.000 1.410 235 I CB 0.929 38.718 38.000 -0.353 0.000 1.399 235 I HN -0.022 nan 8.210 nan 0.000 0.579 236 T N 5.029 119.542 114.554 -0.068 0.000 2.841 236 T HA 0.541 4.964 4.350 0.122 0.000 0.296 236 T C -2.304 172.395 174.700 -0.001 0.000 1.166 236 T CA -1.238 60.850 62.100 -0.021 0.000 1.007 236 T CB 1.783 70.643 68.868 -0.014 0.000 1.253 236 T HN 0.495 nan 8.240 nan 0.000 0.511 237 P HA 0.036 nan 4.420 nan 0.000 0.226 237 P C 0.774 178.078 177.300 0.006 0.000 1.146 237 P CA 0.829 63.940 63.100 0.019 0.000 0.773 237 P CB 0.199 31.907 31.700 0.014 0.000 0.772 238 N N -2.177 116.525 118.700 0.003 0.000 2.236 238 N HA 0.035 4.848 4.740 0.122 0.000 0.196 238 N C 0.023 175.539 175.510 0.010 0.000 1.114 238 N CA 0.407 53.458 53.050 0.002 0.000 0.859 238 N CB -0.050 38.440 38.487 0.005 0.000 0.982 238 N HN 0.066 nan 8.380 nan 0.000 0.493 239 T N 1.044 115.601 114.554 0.005 0.000 2.853 239 T HA 0.066 4.489 4.350 0.122 0.000 0.298 239 T C 1.782 176.505 174.700 0.039 0.000 0.978 239 T CA -0.031 62.072 62.100 0.005 0.000 1.152 239 T CB 1.334 70.181 68.868 -0.036 0.000 0.914 239 T HN 0.043 nan 8.240 nan 0.000 0.539 240 V N 2.296 122.251 119.914 0.069 0.000 3.565 240 V HA 0.541 4.734 4.120 0.122 0.000 0.260 240 V C 0.512 176.676 176.094 0.116 0.000 1.231 240 V CA 0.144 62.539 62.300 0.159 0.000 1.100 240 V CB 0.134 32.080 31.823 0.206 0.000 0.807 240 V HN 0.568 nan 8.190 nan 0.000 0.454 241 V N 0.232 120.134 119.914 -0.020 0.000 3.167 241 V HA 0.679 4.872 4.120 0.122 0.000 0.293 241 V C -1.259 174.758 176.094 -0.128 0.000 1.379 241 V CA 0.033 62.217 62.300 -0.193 0.000 1.019 241 V CB 2.298 33.855 31.823 -0.444 0.000 1.115 241 V HN 0.667 nan 8.190 nan 0.000 0.442 242 V N 2.208 122.036 119.914 -0.143 0.000 2.960 242 V HA 1.118 5.311 4.120 0.122 0.000 0.315 242 V C -0.140 175.905 176.094 -0.083 0.000 1.087 242 V CA -0.161 62.074 62.300 -0.108 0.000 0.982 242 V CB 1.455 33.222 31.823 -0.092 0.000 1.039 242 V HN 2.047 nan 8.190 nan 0.000 0.437 243 A N 0.722 123.486 122.820 -0.092 0.000 2.566 243 A HA 1.062 5.455 4.320 0.122 0.000 0.292 243 A C -0.171 177.380 177.584 -0.055 0.000 1.112 243 A CA -0.250 51.768 52.037 -0.032 0.000 0.707 243 A CB 1.804 20.772 19.000 -0.054 0.000 1.302 243 A HN 2.154 nan 8.150 nan 0.000 0.409 244 G N -0.292 108.512 108.800 0.006 0.000 2.696 244 G HA2 0.579 4.612 3.960 0.122 0.000 0.295 244 G HA3 0.579 4.612 3.960 0.122 0.000 0.295 244 G C -0.926 174.006 174.900 0.053 0.000 1.398 244 G CA -0.318 44.785 45.100 0.005 0.000 0.920 244 G HN 0.947 nan 8.290 nan 0.000 0.492 245 S N -0.493 115.241 115.700 0.055 0.000 2.489 245 S HA 0.704 5.247 4.470 0.122 0.000 0.291 245 S C 0.132 174.748 174.600 0.027 0.000 1.151 245 S CA -0.286 57.962 58.200 0.081 0.000 1.082 245 S CB 1.860 65.125 63.200 0.108 0.000 1.019 245 S HN 1.431 nan 8.310 nan 0.000 0.492 246 A N 3.797 126.621 122.820 0.007 0.000 3.030 246 A HA 0.661 5.054 4.320 0.122 0.000 0.335 246 A C -2.920 174.612 177.584 -0.086 0.000 1.089 246 A CA -1.420 50.563 52.037 -0.089 0.000 0.807 246 A CB 0.200 19.109 19.000 -0.151 0.000 1.099 246 A HN 0.512 nan 8.150 nan 0.000 0.474 247 P HA 0.533 nan 4.420 nan 0.000 0.304 247 P C 0.543 177.845 177.300 0.003 0.000 1.310 247 P CA -0.353 62.713 63.100 -0.057 0.000 0.796 247 P CB 0.844 32.444 31.700 -0.168 0.000 1.297 248 G N -1.290 107.514 108.800 0.007 0.000 2.503 248 G HA2 0.074 4.107 3.960 0.122 0.000 0.257 248 G HA3 0.074 4.107 3.960 0.122 0.000 0.257 248 G C 0.147 175.078 174.900 0.052 0.000 1.214 248 G CA -0.184 44.953 45.100 0.062 0.000 0.839 248 G HN 0.540 nan 8.290 nan 0.000 0.559 249 Y N 2.668 122.977 120.300 0.015 0.000 2.163 249 Y HA -0.034 4.591 4.550 0.126 0.000 0.288 249 Y C -0.010 175.824 175.900 -0.111 0.000 1.136 249 Y CA 1.760 59.872 58.100 0.020 0.000 1.147 249 Y CB -0.649 37.871 38.460 0.101 0.000 0.987 249 Y HN 0.439 nan 8.280 nan 0.000 0.509 250 P HA -0.173 nan 4.420 nan 0.000 0.213 250 P C 0.523 177.437 177.300 -0.643 0.000 1.170 250 P CA 2.589 65.288 63.100 -0.668 0.000 0.902 250 P CB -0.132 31.095 31.700 -0.790 0.000 0.789 251 H N -3.858 115.093 119.070 -0.198 0.000 2.755 251 H HA 0.409 5.039 4.556 0.123 0.000 0.273 251 H C 1.171 176.365 175.328 -0.222 0.000 1.055 251 H CA 0.230 56.145 56.048 -0.222 0.000 1.191 251 H CB 0.203 29.823 29.762 -0.237 0.000 1.536 251 H HN 0.119 nan 8.280 nan 0.000 0.529 252 G N 1.756 110.462 108.800 -0.155 0.000 2.153 252 G HA2 -0.313 3.720 3.960 0.122 0.000 0.252 252 G HA3 -0.313 3.720 3.960 0.122 0.000 0.252 252 G C 0.414 175.171 174.900 -0.240 0.000 0.994 252 G CA 0.480 45.405 45.100 -0.291 0.000 0.698 252 G HN 0.479 nan 8.290 nan 0.000 0.521 253 V N -1.811 118.042 119.914 -0.102 0.000 2.743 253 V HA 0.826 5.019 4.120 0.122 0.000 0.301 253 V C 0.725 176.792 176.094 -0.046 0.000 1.057 253 V CA -0.923 61.343 62.300 -0.058 0.000 1.006 253 V CB 2.036 33.866 31.823 0.012 0.000 1.024 253 V HN 0.531 nan 8.190 nan 0.000 0.473 254 V N 4.190 124.080 119.914 -0.040 0.000 2.465 254 V HA 0.332 4.525 4.120 0.122 0.000 0.279 254 V C 0.303 176.394 176.094 -0.005 0.000 1.045 254 V CA -0.333 61.946 62.300 -0.035 0.000 0.938 254 V CB 0.949 32.736 31.823 -0.060 0.000 0.986 254 V HN 1.020 nan 8.190 nan 0.000 0.467 255 D N 5.759 126.161 120.400 0.003 0.000 2.371 255 D HA 0.207 4.920 4.640 0.122 0.000 0.242 255 D C -2.196 174.111 176.300 0.012 0.000 1.218 255 D CA -1.468 52.538 54.000 0.011 0.000 0.945 255 D CB 0.765 41.570 40.800 0.009 0.000 1.137 255 D HN 0.311 nan 8.370 nan 0.000 0.464 256 P HA 0.054 nan 4.420 nan 0.000 0.235 256 P C 0.952 178.257 177.300 0.008 0.000 1.720 256 P CA -0.066 63.039 63.100 0.009 0.000 1.003 256 P CB -0.146 31.555 31.700 0.002 0.000 1.968 257 I N 1.580 122.160 120.570 0.018 0.000 2.194 257 I HA -0.175 4.068 4.170 0.122 0.000 0.246 257 I C -0.603 175.513 176.117 -0.002 0.000 1.093 257 I CA 1.687 62.995 61.300 0.012 0.000 1.355 257 I CB -2.612 35.414 38.000 0.042 0.000 1.046 257 I HN 0.195 nan 8.210 nan 0.000 0.413 258 P HA -0.161 nan 4.420 nan 0.000 0.214 258 P C 1.527 178.826 177.300 -0.003 0.000 1.163 258 P CA 1.566 64.663 63.100 -0.005 0.000 0.883 258 P CB -0.192 31.508 31.700 0.000 0.000 0.788 259 E N -0.275 119.926 120.200 0.001 0.000 2.208 259 E HA -0.097 4.326 4.350 0.122 0.000 0.193 259 E C 2.138 178.740 176.600 0.005 0.000 0.988 259 E CA 0.984 57.387 56.400 0.004 0.000 0.828 259 E CB -1.136 28.566 29.700 0.004 0.000 0.763 259 E HN 0.306 nan 8.360 nan 0.000 0.478 260 I N 1.798 122.367 120.570 -0.003 0.000 2.202 260 I HA -0.209 4.034 4.170 0.122 0.000 0.242 260 I C 2.648 178.761 176.117 -0.006 0.000 1.091 260 I CA 1.238 62.533 61.300 -0.009 0.000 1.368 260 I CB -0.430 37.558 38.000 -0.019 0.000 1.058 260 I HN 0.081 nan 8.210 nan 0.000 0.410 261 A N 0.670 123.483 122.820 -0.011 0.000 2.015 261 A HA -0.075 4.318 4.320 0.122 0.000 0.219 261 A C 2.491 180.080 177.584 0.007 0.000 1.163 261 A CA 1.642 53.672 52.037 -0.012 0.000 0.646 261 A CB -0.586 18.397 19.000 -0.027 0.000 0.806 261 A HN 0.447 nan 8.150 nan 0.000 0.448 262 A N -0.241 122.586 122.820 0.012 0.000 1.854 262 A HA 0.008 4.401 4.320 0.122 0.000 0.214 262 A C 2.134 179.747 177.584 0.050 0.000 1.192 262 A CA 1.260 53.310 52.037 0.022 0.000 0.611 262 A CB -0.658 18.351 19.000 0.015 0.000 0.832 262 A HN 0.459 nan 8.150 nan 0.000 0.442 263 L N -0.538 120.722 121.223 0.062 0.000 2.021 263 L HA -0.309 4.104 4.340 0.122 0.000 0.215 263 L C 2.977 179.957 176.870 0.183 0.000 1.074 263 L CA 1.829 56.744 54.840 0.126 0.000 0.760 263 L CB -0.635 41.461 42.059 0.062 0.000 0.889 263 L HN 0.487 nan 8.230 nan 0.000 0.433 264 A N -0.285 122.585 122.820 0.084 0.000 1.849 264 A HA -0.288 4.105 4.320 0.122 0.000 0.217 264 A C 2.457 180.107 177.584 0.110 0.000 1.202 264 A CA 2.371 54.451 52.037 0.071 0.000 0.629 264 A CB -1.141 17.866 19.000 0.012 0.000 0.834 264 A HN 0.557 nan 8.150 nan 0.000 0.447 265 A N -0.604 122.260 122.820 0.072 0.000 1.917 265 A HA -0.261 4.132 4.320 0.122 0.000 0.219 265 A C 2.062 179.681 177.584 0.059 0.000 1.182 265 A CA 2.086 54.160 52.037 0.062 0.000 0.633 265 A CB -0.720 18.303 19.000 0.037 0.000 0.819 265 A HN 0.726 nan 8.150 nan 0.000 0.448 266 E N -1.266 118.961 120.200 0.046 0.000 2.267 266 E HA -0.255 4.168 4.350 0.122 0.000 0.197 266 E C 1.174 177.681 176.600 -0.156 0.000 0.998 266 E CA 1.428 57.798 56.400 -0.051 0.000 0.830 266 E CB -0.103 29.551 29.700 -0.077 0.000 0.751 266 E HN 0.847 nan 8.360 nan 0.000 0.491 267 H N -1.794 117.294 119.070 0.030 0.000 2.705 267 H HA 0.275 4.904 4.556 0.122 0.000 0.269 267 H C 0.846 176.212 175.328 0.064 0.000 0.998 267 H CA 0.552 56.622 56.048 0.037 0.000 1.193 267 H CB 1.426 31.206 29.762 0.030 0.000 1.485 267 H HN 0.266 nan 8.280 nan 0.000 0.521 268 G N 1.437 110.340 108.800 0.171 0.000 2.221 268 G HA2 -0.272 3.761 3.960 0.122 0.000 0.265 268 G HA3 -0.272 3.761 3.960 0.122 0.000 0.265 268 G C 0.280 175.348 174.900 0.280 0.000 1.041 268 G CA 0.683 45.897 45.100 0.189 0.000 0.807 268 G HN 0.557 nan 8.290 nan 0.000 0.502 269 I N -2.724 117.983 120.570 0.229 0.000 3.023 269 I HA 0.910 5.153 4.170 0.122 0.000 0.312 269 I C 0.861 177.019 176.117 0.068 0.000 1.056 269 I CA -1.090 60.356 61.300 0.243 0.000 1.033 269 I CB 1.601 39.686 38.000 0.142 0.000 1.233 269 I HN 0.195 nan 8.210 nan 0.000 0.462 270 G N 0.972 109.722 108.800 -0.083 0.000 2.491 270 G HA2 0.329 4.362 3.960 0.122 0.000 0.242 270 G HA3 0.329 4.362 3.960 0.122 0.000 0.242 270 G C -0.814 173.900 174.900 -0.310 0.000 1.266 270 G CA -0.271 44.589 45.100 -0.400 0.000 0.844 270 G HN 0.817 nan 8.290 nan 0.000 0.571 271 C N 2.752 121.941 119.300 -0.185 0.000 2.344 271 C HA 0.620 5.153 4.460 0.122 0.000 0.326 271 C C -0.313 174.671 174.990 -0.010 0.000 1.201 271 C CA -1.016 57.943 59.018 -0.098 0.000 1.410 271 C CB -0.451 27.260 27.740 -0.050 0.000 2.070 271 C HN 0.921 nan 8.230 nan 0.000 0.445 272 H N 3.791 122.823 119.070 -0.063 0.000 2.488 272 H HA 0.667 5.297 4.556 0.122 0.000 0.322 272 H C -0.811 174.543 175.328 0.042 0.000 1.078 272 H CA -0.246 55.839 56.048 0.061 0.000 1.260 272 H CB 1.286 31.173 29.762 0.208 0.000 1.425 272 H HN 0.513 nan 8.280 nan 0.000 0.471 273 V N 5.225 124.780 119.914 -0.598 0.000 2.383 273 V HA 0.077 4.269 4.120 0.122 0.000 0.275 273 V C 0.040 175.859 176.094 -0.458 0.000 1.036 273 V CA -0.760 61.319 62.300 -0.369 0.000 0.889 273 V CB 1.131 32.797 31.823 -0.261 0.000 0.985 273 V HN 0.830 nan 8.190 nan 0.000 0.459 274 D N 4.717 125.109 120.400 -0.013 0.000 2.422 274 D HA 0.409 5.122 4.640 0.122 0.000 0.227 274 D C 0.487 176.826 176.300 0.065 0.000 1.190 274 D CA -0.180 53.906 54.000 0.143 0.000 0.905 274 D CB 1.287 42.293 40.800 0.344 0.000 1.034 274 D HN 0.644 nan 8.370 nan 0.000 0.507 275 A N 3.296 126.126 122.820 0.017 0.000 2.713 275 A HA 0.175 4.568 4.320 0.122 0.000 0.296 275 A C 1.915 179.532 177.584 0.055 0.000 1.255 275 A CA -0.457 51.596 52.037 0.028 0.000 0.955 275 A CB -0.567 18.458 19.000 0.043 0.000 1.149 275 A HN 0.698 nan 8.150 nan 0.000 0.538 276 C N -1.419 117.920 119.300 0.065 0.000 2.429 276 C HA -0.112 4.421 4.460 0.122 0.000 0.277 276 C C 2.383 177.434 174.990 0.102 0.000 1.262 276 C CA 1.389 60.436 59.018 0.047 0.000 1.733 276 C CB -0.943 26.796 27.740 -0.002 0.000 2.010 276 C HN 0.712 nan 8.230 nan 0.000 0.483 277 L N 1.018 122.346 121.223 0.176 0.000 2.102 277 L HA 0.223 4.636 4.340 0.122 0.000 0.202 277 L C 2.373 179.488 176.870 0.407 0.000 1.076 277 L CA 2.355 57.392 54.840 0.327 0.000 0.761 277 L CB -1.289 40.970 42.059 0.334 0.000 0.921 277 L HN 0.285 nan 8.230 nan 0.000 0.444 278 G N -1.751 107.214 108.800 0.274 0.000 2.880 278 G HA2 0.030 4.063 3.960 0.122 0.000 0.209 278 G HA3 0.030 4.063 3.960 0.122 0.000 0.209 278 G C 1.449 176.318 174.900 -0.052 0.000 1.157 278 G CA 0.398 45.608 45.100 0.184 0.000 0.779 278 G HN 0.544 nan 8.290 nan 0.000 0.539 279 G N 0.838 109.653 108.800 0.026 0.000 2.505 279 G HA2 -0.224 3.809 3.960 0.122 0.000 0.220 279 G HA3 -0.224 3.809 3.960 0.122 0.000 0.220 279 G C 1.139 175.900 174.900 -0.231 0.000 1.145 279 G CA 0.515 45.580 45.100 -0.059 0.000 0.761 279 G HN 0.404 nan 8.290 nan 0.000 0.571 280 F N -0.123 119.771 119.950 -0.092 0.000 2.639 280 F HA 0.337 4.936 4.527 0.119 0.000 0.302 280 F C 1.712 177.534 175.800 0.037 0.000 1.097 280 F CA -0.395 57.567 58.000 -0.065 0.000 1.294 280 F CB 0.615 39.541 39.000 -0.124 0.000 1.027 280 F HN 0.240 nan 8.300 nan 0.000 0.550 281 I N -4.144 116.380 120.570 -0.076 0.000 4.197 281 I HA 0.146 4.389 4.170 0.122 0.000 0.307 281 I C 1.465 177.430 176.117 -0.254 0.000 1.236 281 I CA 0.683 61.872 61.300 -0.185 0.000 1.321 281 I CB -0.452 37.033 38.000 -0.857 0.000 1.309 281 I HN -0.165 nan 8.210 nan 0.000 0.450 282 L N 1.864 122.872 121.223 -0.359 0.000 2.013 282 L HA -0.024 4.389 4.340 0.122 0.000 0.212 282 L C -0.323 176.418 176.870 -0.215 0.000 1.073 282 L CA 2.571 57.209 54.840 -0.336 0.000 0.753 282 L CB -2.225 39.419 42.059 -0.692 0.000 0.890 282 L HN 0.217 nan 8.230 nan 0.000 0.432 283 P HA -0.175 nan 4.420 nan 0.000 0.218 283 P C 1.048 178.038 177.300 -0.517 0.000 1.148 283 P CA 1.594 64.383 63.100 -0.519 0.000 0.822 283 P CB -0.179 30.913 31.700 -1.012 0.000 0.784 284 W N -0.716 120.571 121.300 -0.021 0.000 2.576 284 W HA 0.299 5.031 4.660 0.119 0.000 0.275 284 W C 2.456 178.982 176.519 0.012 0.000 1.241 284 W CA 0.346 57.694 57.345 0.005 0.000 1.328 284 W CB -1.253 28.218 29.460 0.018 0.000 1.092 284 W HN -0.175 nan 8.180 nan 0.000 0.586 285 A N 0.877 123.765 122.820 0.114 0.000 1.933 285 A HA -0.240 4.153 4.320 0.122 0.000 0.218 285 A C 1.869 179.566 177.584 0.188 0.000 1.175 285 A CA 1.982 54.066 52.037 0.077 0.000 0.628 285 A CB -0.802 18.135 19.000 -0.105 0.000 0.814 285 A HN 0.400 nan 8.150 nan 0.000 0.444 286 E N -0.611 119.647 120.200 0.097 0.000 2.023 286 E HA -0.239 4.184 4.350 0.122 0.000 0.196 286 E C 2.126 178.789 176.600 0.104 0.000 1.003 286 E CA 1.263 57.718 56.400 0.091 0.000 0.809 286 E CB -0.107 29.618 29.700 0.042 0.000 0.755 286 E HN 0.384 nan 8.360 nan 0.000 0.449 287 R N -0.306 120.255 120.500 0.102 0.000 2.355 287 R HA -0.086 4.327 4.340 0.122 0.000 0.219 287 R C 1.333 177.722 176.300 0.149 0.000 1.107 287 R CA 0.482 56.656 56.100 0.123 0.000 1.021 287 R CB -0.023 30.386 30.300 0.182 0.000 0.852 287 R HN 0.176 nan 8.270 nan 0.000 0.475 288 L N -2.105 119.233 121.223 0.191 0.000 2.731 288 L HA 0.374 4.787 4.340 0.122 0.000 0.240 288 L C 1.099 178.051 176.870 0.137 0.000 1.120 288 L CA 1.059 56.033 54.840 0.223 0.000 0.913 288 L CB 0.924 43.200 42.059 0.360 0.000 1.213 288 L HN 0.304 nan 8.230 nan 0.000 0.515 289 G N -1.928 106.926 108.800 0.090 0.000 2.195 289 G HA2 -0.297 3.736 3.960 0.122 0.000 0.224 289 G HA3 -0.297 3.736 3.960 0.122 0.000 0.224 289 G C 0.096 174.927 174.900 -0.114 0.000 0.990 289 G CA -0.046 45.024 45.100 -0.050 0.000 0.639 289 G HN 0.205 nan 8.290 nan 0.000 0.514 290 Y N 1.234 121.551 120.300 0.029 0.000 2.326 290 Y HA 0.491 5.114 4.550 0.123 0.000 0.333 290 Y C -1.763 174.151 175.900 0.023 0.000 1.240 290 Y CA -1.767 56.349 58.100 0.027 0.000 1.365 290 Y CB 0.594 39.074 38.460 0.033 0.000 1.289 290 Y HN -0.033 nan 8.280 nan 0.000 0.548 291 P HA 0.172 nan 4.420 nan 0.000 0.274 291 P C -1.159 176.197 177.300 0.093 0.000 1.470 291 P CA -0.044 63.114 63.100 0.098 0.000 1.001 291 P CB 0.661 32.405 31.700 0.073 0.000 1.332 292 V N 5.397 125.360 119.914 0.082 0.000 2.577 292 V HA 0.625 4.818 4.120 0.122 0.000 0.303 292 V C -2.692 173.452 176.094 0.083 0.000 1.042 292 V CA -2.653 59.685 62.300 0.064 0.000 0.872 292 V CB 2.029 33.873 31.823 0.035 0.000 0.998 292 V HN 0.220 nan 8.190 nan 0.000 0.423 293 P HA 0.400 nan 4.420 nan 0.000 0.272 293 P C -2.835 174.560 177.300 0.158 0.000 1.223 293 P CA -1.498 61.655 63.100 0.087 0.000 0.784 293 P CB -0.209 31.530 31.700 0.066 0.000 0.923 294 P HA -0.004 nan 4.420 nan 0.000 0.261 294 P C -0.275 177.057 177.300 0.053 0.000 1.183 294 P CA 0.455 63.565 63.100 0.016 0.000 0.761 294 P CB -0.201 31.468 31.700 -0.053 0.000 0.785 295 F N 0.642 120.518 119.950 -0.123 0.000 2.856 295 F HA 0.312 4.911 4.527 0.120 0.000 0.338 295 F C 0.140 175.809 175.800 -0.219 0.000 1.100 295 F CA -0.551 57.362 58.000 -0.144 0.000 1.150 295 F CB 0.018 38.942 39.000 -0.127 0.000 1.101 295 F HN 0.126 nan 8.300 nan 0.000 0.548 296 D N -0.078 119.787 120.400 -0.892 0.000 2.636 296 D HA 0.226 4.939 4.640 0.122 0.000 0.236 296 D C 0.480 176.454 176.300 -0.544 0.000 1.176 296 D CA -0.618 52.877 54.000 -0.841 0.000 1.081 296 D CB -0.408 39.767 40.800 -1.042 0.000 1.213 296 D HN -0.121 nan 8.370 nan 0.000 0.633 297 F N -0.251 119.510 119.950 -0.316 0.000 2.771 297 F HA 0.198 4.796 4.527 0.118 0.000 0.299 297 F C 2.218 177.906 175.800 -0.186 0.000 1.177 297 F CA 0.222 58.096 58.000 -0.209 0.000 1.450 297 F CB -0.410 38.482 39.000 -0.180 0.000 1.114 297 F HN 0.063 nan 8.300 nan 0.000 0.587 298 R N 0.002 120.449 120.500 -0.088 0.000 2.159 298 R HA -0.070 4.343 4.340 0.122 0.000 0.237 298 R C 0.355 176.619 176.300 -0.060 0.000 1.131 298 R CA 0.661 56.705 56.100 -0.092 0.000 0.982 298 R CB -0.323 29.886 30.300 -0.152 0.000 0.868 298 R HN 0.216 nan 8.270 nan 0.000 0.453 299 L N 1.010 122.192 121.223 -0.069 0.000 2.265 299 L HA 0.127 4.540 4.340 0.122 0.000 0.288 299 L C 1.242 178.112 176.870 0.000 0.000 1.058 299 L CA -0.248 54.567 54.840 -0.042 0.000 0.809 299 L CB 1.256 43.277 42.059 -0.064 0.000 1.179 299 L HN 0.067 nan 8.230 nan 0.000 0.429 300 E N 2.955 123.158 120.200 0.005 0.000 2.147 300 E HA -0.220 4.203 4.350 0.122 0.000 0.199 300 E C 1.903 178.523 176.600 0.032 0.000 1.005 300 E CA 1.602 58.015 56.400 0.022 0.000 0.810 300 E CB 0.108 29.815 29.700 0.012 0.000 0.736 300 E HN 1.011 nan 8.360 nan 0.000 0.460 301 G N 0.761 109.571 108.800 0.016 0.000 2.408 301 G HA2 -0.154 3.879 3.960 0.122 0.000 0.217 301 G HA3 -0.154 3.879 3.960 0.122 0.000 0.217 301 G C 0.778 175.686 174.900 0.014 0.000 1.150 301 G CA 0.122 45.231 45.100 0.016 0.000 0.776 301 G HN 0.068 nan 8.290 nan 0.000 0.542 302 V N 2.231 122.142 119.914 -0.005 0.000 2.458 302 V HA 0.120 4.313 4.120 0.122 0.000 0.287 302 V C 1.673 177.822 176.094 0.092 0.000 1.009 302 V CA 1.220 63.495 62.300 -0.041 0.000 1.091 302 V CB 0.623 32.331 31.823 -0.192 0.000 0.960 302 V HN 0.499 nan 8.190 nan 0.000 0.476 303 T N 0.081 114.707 114.554 0.121 0.000 3.015 303 T HA 0.191 4.614 4.350 0.122 0.000 0.250 303 T C 0.586 175.511 174.700 0.375 0.000 1.057 303 T CA 0.441 62.687 62.100 0.244 0.000 1.066 303 T CB 0.312 69.288 68.868 0.180 0.000 0.959 303 T HN 0.775 nan 8.240 nan 0.000 0.488 304 S N 0.077 115.921 115.700 0.241 0.000 2.537 304 S HA 0.716 5.259 4.470 0.122 0.000 0.270 304 S C -1.371 173.078 174.600 -0.252 0.000 1.142 304 S CA -0.579 57.694 58.200 0.120 0.000 0.870 304 S CB 2.091 65.400 63.200 0.182 0.000 1.112 304 S HN 0.850 nan 8.310 nan 0.000 0.466 305 V N 1.115 120.816 119.914 -0.355 0.000 2.932 305 V HA 0.900 5.093 4.120 0.122 0.000 0.307 305 V C -0.878 175.076 176.094 -0.232 0.000 1.147 305 V CA 0.085 62.073 62.300 -0.520 0.000 0.951 305 V CB 1.990 33.447 31.823 -0.610 0.000 1.031 305 V HN 1.626 nan 8.190 nan 0.000 0.426 306 S N 4.994 120.610 115.700 -0.141 0.000 2.472 306 S HA 0.974 5.517 4.470 0.122 0.000 0.303 306 S C -0.326 174.272 174.600 -0.002 0.000 1.099 306 S CA -0.103 58.105 58.200 0.014 0.000 1.077 306 S CB 1.706 64.987 63.200 0.135 0.000 1.031 306 S HN 2.227 nan 8.310 nan 0.000 0.487 307 A N 1.906 124.740 122.820 0.024 0.000 2.422 307 A HA 0.667 5.060 4.320 0.122 0.000 0.302 307 A C -1.516 176.130 177.584 0.104 0.000 1.041 307 A CA -0.839 51.240 52.037 0.069 0.000 0.708 307 A CB 1.177 20.196 19.000 0.031 0.000 1.257 307 A HN 0.745 nan 8.150 nan 0.000 0.414 308 D N 2.524 122.949 120.400 0.043 0.000 2.380 308 D HA 0.317 5.030 4.640 0.122 0.000 0.230 308 D C 1.514 177.655 176.300 -0.264 0.000 1.154 308 D CA 0.442 54.314 54.000 -0.213 0.000 0.859 308 D CB 1.411 41.945 40.800 -0.444 0.000 1.045 308 D HN 0.610 nan 8.370 nan 0.000 0.495 309 T N -0.303 114.095 114.554 -0.260 0.000 2.962 309 T HA -0.200 4.223 4.350 0.122 0.000 0.270 309 T C 1.548 176.033 174.700 -0.358 0.000 1.088 309 T CA 1.142 62.969 62.100 -0.455 0.000 1.127 309 T CB -0.275 68.486 68.868 -0.180 0.000 0.883 309 T HN 0.492 nan 8.240 nan 0.000 0.493 310 H N 1.239 120.217 119.070 -0.153 0.000 2.317 310 H HA 0.337 4.962 4.556 0.115 0.000 0.304 310 H C 1.976 177.209 175.328 -0.159 0.000 1.067 310 H CA 0.637 56.628 56.048 -0.095 0.000 1.352 310 H CB -0.516 29.230 29.762 -0.026 0.000 1.398 310 H HN 0.259 nan 8.280 nan 0.000 0.510 311 K N 0.176 120.546 120.400 -0.049 0.000 1.994 311 K HA -0.183 4.210 4.320 0.122 0.000 0.229 311 K C 1.825 177.965 176.600 -0.766 0.000 1.007 311 K CA 2.124 57.975 56.287 -0.727 0.000 1.072 311 K CB -0.571 31.301 32.500 -1.048 0.000 0.735 311 K HN 0.284 nan 8.250 nan 0.000 0.461 312 Y N 0.009 119.970 120.300 -0.565 0.000 2.511 312 Y HA 0.063 4.687 4.550 0.123 0.000 0.279 312 Y C 2.125 177.343 175.900 -1.136 0.000 1.157 312 Y CA 0.233 57.925 58.100 -0.679 0.000 1.300 312 Y CB 0.209 38.479 38.460 -0.316 0.000 1.052 312 Y HN 0.382 nan 8.280 nan 0.000 0.529 313 G N -1.230 107.080 108.800 -0.817 0.000 2.509 313 G HA2 -0.226 3.807 3.960 0.122 0.000 0.218 313 G HA3 -0.226 3.807 3.960 0.122 0.000 0.218 313 G C 0.049 174.707 174.900 -0.404 0.000 1.124 313 G CA 0.630 45.066 45.100 -1.106 0.000 0.776 313 G HN 0.553 nan 8.290 nan 0.000 0.547 314 Y N -1.671 118.612 120.300 -0.029 0.000 4.668 314 Y HA -0.210 4.413 4.550 0.122 0.000 0.234 314 Y C 1.571 177.579 175.900 0.179 0.000 1.056 314 Y CA -0.376 57.773 58.100 0.082 0.000 2.025 314 Y CB -1.998 36.448 38.460 -0.022 0.000 1.613 314 Y HN 0.350 nan 8.280 nan 0.000 0.653 315 G N -0.140 108.754 108.800 0.157 0.000 2.572 315 G HA2 0.614 4.647 3.960 0.122 0.000 0.261 315 G HA3 0.614 4.647 3.960 0.122 0.000 0.261 315 G C 0.280 175.274 174.900 0.157 0.000 1.197 315 G CA -0.190 44.997 45.100 0.144 0.000 0.870 315 G HN 0.756 nan 8.290 nan 0.000 0.548 316 A N 0.447 123.326 122.820 0.100 0.000 2.466 316 A HA 0.468 4.861 4.320 0.122 0.000 0.238 316 A C 0.789 178.422 177.584 0.082 0.000 1.074 316 A CA -0.107 51.968 52.037 0.064 0.000 0.774 316 A CB 0.246 19.252 19.000 0.010 0.000 1.015 316 A HN 0.628 nan 8.150 nan 0.000 0.498 317 K N 0.441 120.850 120.400 0.015 0.000 2.485 317 K HA 0.359 4.752 4.320 0.122 0.000 0.277 317 K C 0.940 177.514 176.600 -0.043 0.000 0.990 317 K CA 1.616 57.847 56.287 -0.093 0.000 0.994 317 K CB 0.005 32.413 32.500 -0.152 0.000 0.906 317 K HN 1.879 nan 8.250 nan 0.000 0.488 318 G N 1.359 110.130 108.800 -0.048 0.000 2.215 318 G HA2 -0.152 3.881 3.960 0.122 0.000 0.198 318 G HA3 -0.152 3.881 3.960 0.122 0.000 0.198 318 G C -0.176 174.813 174.900 0.149 0.000 1.047 318 G CA -0.010 45.120 45.100 0.050 0.000 0.747 318 G HN 0.797 nan 8.290 nan 0.000 0.495 319 T N -1.034 113.696 114.554 0.293 0.000 3.012 319 T HA 0.767 5.190 4.350 0.122 0.000 0.330 319 T C -0.642 174.120 174.700 0.103 0.000 1.321 319 T CA 0.795 63.002 62.100 0.177 0.000 1.067 319 T CB 1.886 70.838 68.868 0.139 0.000 1.235 319 T HN 1.567 nan 8.240 nan 0.000 0.479 320 S N 2.032 117.767 115.700 0.059 0.000 2.655 320 S HA 0.815 5.358 4.470 0.122 0.000 0.266 320 S C -2.088 172.552 174.600 0.066 0.000 1.149 320 S CA -0.452 57.750 58.200 0.004 0.000 0.818 320 S CB 1.152 64.328 63.200 -0.041 0.000 1.130 320 S HN 0.710 nan 8.310 nan 0.000 0.476 321 V N 1.918 121.874 119.914 0.069 0.000 2.760 321 V HA 0.713 4.906 4.120 0.122 0.000 0.309 321 V C -1.128 175.001 176.094 0.058 0.000 1.077 321 V CA -0.633 61.723 62.300 0.093 0.000 0.910 321 V CB 1.586 33.488 31.823 0.131 0.000 1.008 321 V HN 0.824 nan 8.190 nan 0.000 0.424 322 I N 4.947 125.549 120.570 0.052 0.000 2.436 322 I HA 0.665 4.908 4.170 0.122 0.000 0.289 322 I C -0.999 175.070 176.117 -0.080 0.000 1.010 322 I CA -0.266 61.018 61.300 -0.027 0.000 1.098 322 I CB 1.304 39.285 38.000 -0.031 0.000 1.266 322 I HN 0.552 nan 8.210 nan 0.000 0.434 323 L N 7.656 128.793 121.223 -0.142 0.000 2.346 323 L HA 0.550 4.963 4.340 0.122 0.000 0.274 323 L C -1.382 175.404 176.870 -0.139 0.000 1.007 323 L CA -0.808 54.018 54.840 -0.023 0.000 0.818 323 L CB 1.747 43.945 42.059 0.232 0.000 1.284 323 L HN 0.472 nan 8.230 nan 0.000 0.424 324 Y N 0.142 120.514 120.300 0.119 0.000 2.485 324 Y HA 0.371 4.989 4.550 0.114 0.000 0.345 324 Y C 0.841 176.653 175.900 -0.145 0.000 0.998 324 Y CA -0.819 57.314 58.100 0.055 0.000 1.059 324 Y CB 2.012 40.420 38.460 -0.087 0.000 1.234 324 Y HN 0.489 nan 8.280 nan 0.000 0.461 325 R N 1.590 122.123 120.500 0.054 0.000 2.096 325 R HA -0.009 4.404 4.340 0.122 0.000 0.235 325 R C -0.314 175.868 176.300 -0.196 0.000 1.127 325 R CA 1.273 57.234 56.100 -0.231 0.000 0.968 325 R CB 0.232 30.530 30.300 -0.004 0.000 0.861 325 R HN 0.805 nan 8.270 nan 0.000 0.440 326 R N -1.759 118.677 120.500 -0.107 0.000 2.771 326 R HA 0.354 4.767 4.340 0.122 0.000 0.274 326 R C -2.573 173.616 176.300 -0.185 0.000 0.987 326 R CA -2.117 53.905 56.100 -0.129 0.000 0.908 326 R CB 1.248 31.492 30.300 -0.094 0.000 1.213 326 R HN -0.201 nan 8.270 nan 0.000 0.468 327 P HA -0.226 nan 4.420 nan 0.000 0.217 327 P C 0.470 177.372 177.300 -0.664 0.000 1.148 327 P CA 1.566 64.394 63.100 -0.454 0.000 0.828 327 P CB 0.031 31.548 31.700 -0.304 0.000 0.783 328 D N -0.671 119.541 120.400 -0.314 0.000 2.182 328 D HA -0.167 4.546 4.640 0.122 0.000 0.201 328 D C 1.720 177.920 176.300 -0.167 0.000 0.986 328 D CA 1.133 55.033 54.000 -0.167 0.000 0.847 328 D CB -0.859 39.961 40.800 0.034 0.000 0.942 328 D HN 0.125 nan 8.370 nan 0.000 0.467 329 L N 0.797 121.864 121.223 -0.260 0.000 2.023 329 L HA -0.027 4.386 4.340 0.122 0.000 0.205 329 L C 2.745 179.187 176.870 -0.713 0.000 1.073 329 L CA 0.898 55.513 54.840 -0.376 0.000 0.745 329 L CB -1.055 40.720 42.059 -0.474 0.000 0.900 329 L HN 0.070 nan 8.230 nan 0.000 0.435 330 L N -0.915 119.757 121.223 -0.919 0.000 2.051 330 L HA -0.329 4.084 4.340 0.122 0.000 0.214 330 L C 2.783 179.079 176.870 -0.957 0.000 1.076 330 L CA 1.530 55.767 54.840 -1.005 0.000 0.758 330 L CB -0.525 41.138 42.059 -0.659 0.000 0.890 330 L HN 0.467 nan 8.230 nan 0.000 0.433 331 H N -1.418 117.192 119.070 -0.766 0.000 2.422 331 H HA -0.197 4.430 4.556 0.118 0.000 0.298 331 H C 1.974 176.963 175.328 -0.565 0.000 1.098 331 H CA 1.443 57.032 56.048 -0.764 0.000 1.315 331 H CB -0.705 28.760 29.762 -0.495 0.000 1.382 331 H HN 0.486 nan 8.280 nan 0.000 0.523 332 Y N 0.947 121.112 120.300 -0.226 0.000 2.483 332 Y HA -0.177 4.444 4.550 0.119 0.000 0.291 332 Y C 2.806 178.614 175.900 -0.152 0.000 1.143 332 Y CA 1.076 59.097 58.100 -0.132 0.000 1.289 332 Y CB 0.146 38.557 38.460 -0.082 0.000 0.983 332 Y HN 0.283 nan 8.280 nan 0.000 0.556 333 Q N -0.624 119.079 119.800 -0.162 0.000 2.212 333 Q HA -0.079 4.334 4.340 0.122 0.000 0.199 333 Q C -0.179 175.891 176.000 0.117 0.000 0.950 333 Q CA 0.217 55.981 55.803 -0.064 0.000 0.863 333 Q CB -0.003 28.673 28.738 -0.104 0.000 0.944 333 Q HN 0.258 nan 8.270 nan 0.000 0.465 334 Y N 0.431 120.766 120.300 0.058 0.000 2.578 334 Y HA 0.093 4.712 4.550 0.115 0.000 0.339 334 Y C -0.317 175.663 175.900 0.134 0.000 1.231 334 Y CA -0.673 57.482 58.100 0.091 0.000 1.461 334 Y CB -0.075 38.407 38.460 0.038 0.000 1.323 334 Y HN 0.121 nan 8.280 nan 0.000 0.590 335 F N 4.172 124.241 119.950 0.198 0.000 2.482 335 F HA 0.720 5.326 4.527 0.131 0.000 0.331 335 F C -1.183 174.700 175.800 0.138 0.000 1.115 335 F CA -1.163 56.912 58.000 0.125 0.000 0.955 335 F CB 0.611 39.659 39.000 0.081 0.000 1.136 335 F HN 0.294 nan 8.300 nan 0.000 0.452 336 I N 5.334 125.370 120.570 -0.891 0.000 2.582 336 I HA 0.653 4.896 4.170 0.122 0.000 0.292 336 I C -1.019 174.605 176.117 -0.822 0.000 1.066 336 I CA -1.110 59.786 61.300 -0.674 0.000 1.053 336 I CB 2.131 39.986 38.000 -0.241 0.000 1.241 336 I HN 0.790 nan 8.210 nan 0.000 0.421 337 A N 3.771 126.328 122.820 -0.437 0.000 2.335 337 A HA 0.828 5.221 4.320 0.122 0.000 0.304 337 A C 0.251 177.870 177.584 0.057 0.000 1.118 337 A CA -0.151 51.799 52.037 -0.144 0.000 0.757 337 A CB 1.500 20.524 19.000 0.040 0.000 1.188 337 A HN 0.887 nan 8.150 nan 0.000 0.460 338 A N 2.088 124.936 122.820 0.047 0.000 1.849 338 A HA 0.169 4.562 4.320 0.122 0.000 0.214 338 A C 1.003 178.663 177.584 0.127 0.000 1.269 338 A CA 1.382 53.464 52.037 0.075 0.000 0.605 338 A CB -0.490 18.531 19.000 0.035 0.000 0.937 338 A HN 0.803 nan 8.150 nan 0.000 0.461 339 D N -1.490 118.981 120.400 0.119 0.000 2.870 339 D HA 0.141 4.854 4.640 0.122 0.000 0.241 339 D C -0.368 176.050 176.300 0.197 0.000 1.234 339 D CA -0.406 53.667 54.000 0.121 0.000 0.844 339 D CB -0.636 40.211 40.800 0.078 0.000 1.051 339 D HN 0.399 nan 8.370 nan 0.000 0.469 340 W N 1.837 123.154 121.300 0.028 0.000 2.311 340 W HA 0.364 5.103 4.660 0.132 0.000 0.310 340 W C -1.882 174.649 176.519 0.020 0.000 1.274 340 W CA -2.799 54.559 57.345 0.021 0.000 1.215 340 W CB 1.234 30.706 29.460 0.020 0.000 1.227 340 W HN -0.052 nan 8.180 nan 0.000 0.523 341 P HA -0.077 nan 4.420 nan 0.000 0.226 341 P C 1.387 178.261 177.300 -0.709 0.000 1.146 341 P CA 1.657 64.521 63.100 -0.393 0.000 0.773 341 P CB 0.087 31.622 31.700 -0.275 0.000 0.772 342 G N -1.432 106.413 108.800 -1.592 0.000 3.026 342 G HA2 0.383 4.416 3.960 0.122 0.000 0.208 342 G HA3 0.383 4.416 3.960 0.122 0.000 0.208 342 G C 0.694 175.170 174.900 -0.707 0.000 1.169 342 G CA 0.347 44.449 45.100 -1.663 0.000 0.788 342 G HN 0.566 nan 8.290 nan 0.000 0.533 343 G N -0.688 107.913 108.800 -0.331 0.000 2.566 343 G HA2 -0.125 3.908 3.960 0.122 0.000 0.599 343 G HA3 -0.125 3.908 3.960 0.122 0.000 0.599 343 G C -0.287 174.727 174.900 0.190 0.000 1.292 343 G CA -0.766 44.318 45.100 -0.027 0.000 0.922 343 G HN 0.527 nan 8.290 nan 0.000 0.514 344 L N -0.096 121.231 121.223 0.174 0.000 2.453 344 L HA 0.475 4.888 4.340 0.122 0.000 0.272 344 L C 0.068 177.126 176.870 0.314 0.000 1.182 344 L CA -0.185 54.787 54.840 0.219 0.000 0.858 344 L CB 0.562 42.715 42.059 0.156 0.000 1.120 344 L HN 0.579 nan 8.230 nan 0.000 0.474 345 Y N 4.690 125.093 120.300 0.172 0.000 2.346 345 Y HA 0.520 5.128 4.550 0.097 0.000 0.332 345 Y C -0.721 175.217 175.900 0.063 0.000 0.985 345 Y CA -1.161 57.006 58.100 0.111 0.000 1.112 345 Y CB 1.324 39.901 38.460 0.196 0.000 1.170 345 Y HN 0.396 nan 8.280 nan 0.000 0.447 346 F N 2.655 122.366 119.950 -0.399 0.000 2.563 346 F HA 0.873 5.474 4.527 0.124 0.000 0.316 346 F C -1.125 174.435 175.800 -0.400 0.000 1.076 346 F CA -1.001 56.805 58.000 -0.323 0.000 0.921 346 F CB 1.948 40.793 39.000 -0.259 0.000 1.209 346 F HN 0.337 nan 8.300 nan 0.000 0.462 347 S N 1.600 117.358 115.700 0.097 0.000 2.668 347 S HA 0.489 5.032 4.470 0.122 0.000 0.277 347 S C -2.820 171.909 174.600 0.216 0.000 1.170 347 S CA -1.258 56.997 58.200 0.092 0.000 0.994 347 S CB 2.088 65.343 63.200 0.091 0.000 1.051 347 S HN 0.440 nan 8.310 nan 0.000 0.484 348 P HA 0.041 nan 4.420 nan 0.000 0.221 348 P C 0.891 178.380 177.300 0.316 0.000 1.150 348 P CA 1.242 64.492 63.100 0.250 0.000 0.800 348 P CB -0.007 31.795 31.700 0.170 0.000 0.787 349 T N -5.586 109.116 114.554 0.246 0.000 2.718 349 T HA 0.350 4.773 4.350 0.122 0.000 0.267 349 T C 0.694 175.552 174.700 0.264 0.000 0.957 349 T CA -0.551 61.720 62.100 0.284 0.000 1.025 349 T CB -0.060 68.967 68.868 0.266 0.000 1.355 349 T HN -0.276 nan 8.240 nan 0.000 0.572 350 F N 1.647 121.666 119.950 0.115 0.000 2.113 350 F HA 0.349 4.898 4.527 0.037 0.000 0.297 350 F C 2.149 177.986 175.800 0.063 0.000 1.103 350 F CA 1.011 59.067 58.000 0.094 0.000 1.248 350 F CB -0.870 38.195 39.000 0.109 0.000 0.999 350 F HN 0.759 nan 8.300 nan 0.000 0.475 351 A N -0.087 122.896 122.820 0.273 0.000 2.425 351 A HA 0.450 4.843 4.320 0.122 0.000 0.242 351 A C 1.340 178.988 177.584 0.107 0.000 1.077 351 A CA 0.302 52.432 52.037 0.156 0.000 0.781 351 A CB -0.335 18.736 19.000 0.119 0.000 1.020 351 A HN 0.398 nan 8.150 nan 0.000 0.494 352 G N 0.268 109.118 108.800 0.083 0.000 2.549 352 G HA2 0.324 4.357 3.960 0.122 0.000 0.219 352 G HA3 0.324 4.357 3.960 0.122 0.000 0.219 352 G C 0.914 175.819 174.900 0.007 0.000 1.677 352 G CA 0.732 45.877 45.100 0.075 0.000 0.929 352 G HN 1.421 nan 8.290 nan 0.000 0.549 353 S N 0.300 116.007 115.700 0.012 0.000 2.592 353 S HA 0.606 5.149 4.470 0.122 0.000 0.271 353 S C 0.031 174.628 174.600 -0.005 0.000 1.326 353 S CA -0.172 58.016 58.200 -0.021 0.000 1.024 353 S CB 1.127 64.332 63.200 0.009 0.000 0.921 353 S HN 0.962 nan 8.310 nan 0.000 0.527 354 R N -0.114 120.368 120.500 -0.029 0.000 2.752 354 R HA 0.477 4.890 4.340 0.122 0.000 0.277 354 R C -3.566 172.703 176.300 -0.052 0.000 1.024 354 R CA -1.873 54.219 56.100 -0.015 0.000 0.866 354 R CB 0.115 30.424 30.300 0.014 0.000 1.278 354 R HN 0.406 nan 8.270 nan 0.000 0.473 355 P HA 0.193 nan 4.420 nan 0.000 0.258 355 P C 0.593 177.856 177.300 -0.062 0.000 1.647 355 P CA -0.178 62.891 63.100 -0.051 0.000 1.099 355 P CB 1.035 32.750 31.700 0.025 0.000 1.604 356 G N 3.316 112.030 108.800 -0.144 0.000 2.469 356 G HA2 -0.334 3.699 3.960 0.122 0.000 0.220 356 G HA3 -0.334 3.699 3.960 0.122 0.000 0.220 356 G C 1.502 176.367 174.900 -0.058 0.000 1.136 356 G CA 0.853 45.892 45.100 -0.102 0.000 0.759 356 G HN 0.451 nan 8.290 nan 0.000 0.562 357 A N 0.748 123.476 122.820 -0.153 0.000 1.927 357 A HA -0.107 4.286 4.320 0.122 0.000 0.220 357 A C 2.443 180.032 177.584 0.008 0.000 1.185 357 A CA 1.675 53.605 52.037 -0.178 0.000 0.639 357 A CB -0.453 18.227 19.000 -0.532 0.000 0.820 357 A HN 0.401 nan 8.150 nan 0.000 0.451 358 L N -0.824 120.444 121.223 0.075 0.000 2.046 358 L HA -0.162 4.251 4.340 0.122 0.000 0.208 358 L C 2.879 179.801 176.870 0.086 0.000 1.077 358 L CA 1.540 56.444 54.840 0.108 0.000 0.747 358 L CB -0.705 41.415 42.059 0.102 0.000 0.896 358 L HN 0.361 nan 8.230 nan 0.000 0.432 359 S N 0.209 115.962 115.700 0.089 0.000 2.359 359 S HA -0.231 4.312 4.470 0.122 0.000 0.224 359 S C 2.237 176.897 174.600 0.100 0.000 1.035 359 S CA 1.335 59.611 58.200 0.126 0.000 1.018 359 S CB -0.371 62.923 63.200 0.158 0.000 0.876 359 S HN 0.510 nan 8.310 nan 0.000 0.448 360 A N 1.633 124.465 122.820 0.019 0.000 1.903 360 A HA -0.221 4.172 4.320 0.122 0.000 0.219 360 A C 2.470 179.992 177.584 -0.104 0.000 1.191 360 A CA 2.584 54.466 52.037 -0.258 0.000 0.638 360 A CB -1.719 17.137 19.000 -0.241 0.000 0.823 360 A HN 0.685 nan 8.150 nan 0.000 0.451 361 T N -2.259 112.276 114.554 -0.031 0.000 2.833 361 T HA 0.068 4.491 4.350 0.122 0.000 0.269 361 T C 1.847 176.569 174.700 0.037 0.000 1.054 361 T CA 1.796 63.876 62.100 -0.033 0.000 1.135 361 T CB -0.529 68.334 68.868 -0.008 0.000 0.869 361 T HN 0.634 nan 8.240 nan 0.000 0.466 362 A N 0.491 123.365 122.820 0.090 0.000 1.872 362 A HA 0.101 4.494 4.320 0.122 0.000 0.214 362 A C 2.049 179.741 177.584 0.180 0.000 1.187 362 A CA 1.244 53.356 52.037 0.125 0.000 0.614 362 A CB -1.438 17.640 19.000 0.131 0.000 0.826 362 A HN 0.741 nan 8.150 nan 0.000 0.442 363 W N 0.866 122.155 121.300 -0.017 0.000 2.335 363 W HA -0.182 4.551 4.660 0.122 0.000 0.311 363 W C 2.410 178.929 176.519 -0.001 0.000 1.213 363 W CA 2.497 59.835 57.345 -0.011 0.000 1.274 363 W CB -0.223 29.150 29.460 -0.145 0.000 1.148 363 W HN 0.349 nan 8.180 nan 0.000 0.498 364 A N 0.550 123.425 122.820 0.092 0.000 1.902 364 A HA -0.049 4.344 4.320 0.122 0.000 0.217 364 A C 2.089 179.756 177.584 0.139 0.000 1.181 364 A CA 2.548 54.592 52.037 0.012 0.000 0.623 364 A CB -1.543 17.441 19.000 -0.027 0.000 0.818 364 A HN 0.432 nan 8.150 nan 0.000 0.443 365 A N -0.597 122.326 122.820 0.172 0.000 1.902 365 A HA -0.099 4.294 4.320 0.122 0.000 0.217 365 A C 2.269 179.965 177.584 0.187 0.000 1.181 365 A CA 1.782 53.990 52.037 0.286 0.000 0.623 365 A CB -0.522 18.652 19.000 0.290 0.000 0.818 365 A HN 0.534 nan 8.150 nan 0.000 0.443 366 M N -0.628 119.065 119.600 0.155 0.000 2.099 366 M HA -0.072 4.481 4.480 0.122 0.000 0.262 366 M C 2.094 178.447 176.300 0.089 0.000 1.067 366 M CA 1.340 56.778 55.300 0.231 0.000 1.124 366 M CB -0.463 32.278 32.600 0.235 0.000 1.353 366 M HN 0.352 nan 8.290 nan 0.000 0.410 367 L N -0.235 120.926 121.223 -0.105 0.000 2.093 367 L HA -0.165 4.248 4.340 0.122 0.000 0.208 367 L C 2.786 179.586 176.870 -0.118 0.000 1.085 367 L CA 1.476 56.202 54.840 -0.191 0.000 0.755 367 L CB -0.835 40.938 42.059 -0.477 0.000 0.904 367 L HN 0.428 nan 8.230 nan 0.000 0.435 368 S N -0.154 115.504 115.700 -0.071 0.000 2.402 368 S HA -0.108 4.435 4.470 0.122 0.000 0.229 368 S C 1.861 176.373 174.600 -0.148 0.000 1.021 368 S CA 0.746 58.877 58.200 -0.115 0.000 0.974 368 S CB -0.409 62.725 63.200 -0.111 0.000 0.800 368 S HN 0.333 nan 8.310 nan 0.000 0.484 369 L N 1.203 122.334 121.223 -0.153 0.000 2.071 369 L HA 0.319 4.732 4.340 0.122 0.000 0.201 369 L C 1.721 178.465 176.870 -0.209 0.000 1.076 369 L CA 0.638 55.302 54.840 -0.293 0.000 0.755 369 L CB -1.439 40.239 42.059 -0.635 0.000 0.915 369 L HN 0.656 nan 8.230 nan 0.000 0.445 370 G N -0.046 108.718 108.800 -0.060 0.000 2.888 370 G HA2 -0.280 3.753 3.960 0.122 0.000 0.441 370 G HA3 -0.280 3.753 3.960 0.122 0.000 0.441 370 G C 0.321 175.236 174.900 0.025 0.000 1.461 370 G CA 0.192 45.312 45.100 0.034 0.000 0.897 370 G HN 0.358 nan 8.290 nan 0.000 0.547 371 E N 0.097 120.320 120.200 0.039 0.000 2.097 371 E HA -0.178 4.245 4.350 0.122 0.000 0.196 371 E C 2.343 178.783 176.600 -0.267 0.000 1.000 371 E CA 1.754 58.083 56.400 -0.119 0.000 0.804 371 E CB -0.071 29.714 29.700 0.142 0.000 0.740 371 E HN 0.703 nan 8.360 nan 0.000 0.454 372 E N -0.128 119.990 120.200 -0.136 0.000 2.058 372 E HA -0.193 4.230 4.350 0.122 0.000 0.194 372 E C 2.230 178.696 176.600 -0.223 0.000 0.997 372 E CA 0.995 57.310 56.400 -0.142 0.000 0.801 372 E CB -0.299 29.345 29.700 -0.095 0.000 0.746 372 E HN 0.350 nan 8.360 nan 0.000 0.450 373 G N 0.325 108.963 108.800 -0.270 0.000 2.459 373 G HA2 -0.281 3.752 3.960 0.122 0.000 0.217 373 G HA3 -0.281 3.752 3.960 0.122 0.000 0.217 373 G C 1.207 175.839 174.900 -0.446 0.000 1.183 373 G CA 1.109 45.991 45.100 -0.363 0.000 0.776 373 G HN 0.244 nan 8.290 nan 0.000 0.552 374 Y N -0.100 119.923 120.300 -0.461 0.000 2.114 374 Y HA -0.090 4.533 4.550 0.120 0.000 0.284 374 Y C 2.871 178.363 175.900 -0.680 0.000 1.143 374 Y CA 0.516 58.210 58.100 -0.677 0.000 1.135 374 Y CB -0.416 37.249 38.460 -1.325 0.000 0.980 374 Y HN 0.010 nan 8.280 nan 0.000 0.499 375 L N 0.618 121.495 121.223 -0.576 0.000 1.991 375 L HA -0.330 4.083 4.340 0.122 0.000 0.221 375 L C 2.224 179.040 176.870 -0.090 0.000 1.079 375 L CA 2.458 57.186 54.840 -0.186 0.000 0.778 375 L CB -1.500 40.508 42.059 -0.086 0.000 0.893 375 L HN 0.342 nan 8.230 nan 0.000 0.437 376 D N -0.960 119.366 120.400 -0.122 0.000 2.104 376 D HA -0.165 4.548 4.640 0.122 0.000 0.194 376 D C 2.037 178.291 176.300 -0.076 0.000 0.994 376 D CA 1.672 55.620 54.000 -0.086 0.000 0.830 376 D CB 0.088 40.820 40.800 -0.112 0.000 0.959 376 D HN 0.288 nan 8.370 nan 0.000 0.452 377 A N -0.432 122.328 122.820 -0.101 0.000 1.858 377 A HA -0.163 4.230 4.320 0.122 0.000 0.216 377 A C 2.491 180.075 177.584 0.000 0.000 1.190 377 A CA 2.853 54.856 52.037 -0.057 0.000 0.617 377 A CB -1.541 17.445 19.000 -0.024 0.000 0.827 377 A HN 0.435 nan 8.150 nan 0.000 0.443 378 T N -1.600 112.957 114.554 0.005 0.000 2.915 378 T HA -0.157 4.266 4.350 0.122 0.000 0.269 378 T C 2.033 176.689 174.700 -0.074 0.000 1.071 378 T CA 1.467 63.534 62.100 -0.056 0.000 1.132 378 T CB -0.386 68.473 68.868 -0.015 0.000 0.878 378 T HN 0.457 nan 8.240 nan 0.000 0.479 379 R N 0.463 120.957 120.500 -0.010 0.000 2.082 379 R HA -0.067 4.346 4.340 0.122 0.000 0.234 379 R C 2.744 179.054 176.300 0.017 0.000 1.136 379 R CA 1.701 57.819 56.100 0.030 0.000 0.935 379 R CB -0.272 30.059 30.300 0.051 0.000 0.842 379 R HN 0.467 nan 8.270 nan 0.000 0.430 380 R N 0.109 120.612 120.500 0.005 0.000 2.096 380 R HA -0.157 4.256 4.340 0.122 0.000 0.240 380 R C 2.444 178.756 176.300 0.020 0.000 1.139 380 R CA 1.942 58.050 56.100 0.013 0.000 0.952 380 R CB -0.541 29.756 30.300 -0.004 0.000 0.854 380 R HN 0.325 nan 8.270 nan 0.000 0.436 381 I N 0.941 121.512 120.570 0.002 0.000 2.142 381 I HA -0.294 3.949 4.170 0.122 0.000 0.240 381 I C 2.406 178.516 176.117 -0.012 0.000 1.078 381 I CA 1.382 62.691 61.300 0.015 0.000 1.343 381 I CB -0.368 37.615 38.000 -0.029 0.000 1.046 381 I HN 0.146 nan 8.210 nan 0.000 0.405 382 L N 0.078 121.237 121.223 -0.107 0.000 2.042 382 L HA -0.261 4.151 4.340 0.122 0.000 0.210 382 L C 2.705 179.570 176.870 -0.008 0.000 1.076 382 L CA 1.526 56.264 54.840 -0.170 0.000 0.749 382 L CB -0.659 41.053 42.059 -0.578 0.000 0.893 382 L HN 0.356 nan 8.230 nan 0.000 0.432 383 Q N -0.394 119.440 119.800 0.056 0.000 2.084 383 Q HA -0.201 4.212 4.340 0.122 0.000 0.202 383 Q C 2.459 178.505 176.000 0.075 0.000 0.978 383 Q CA 1.579 57.446 55.803 0.107 0.000 0.844 383 Q CB -0.247 28.551 28.738 0.100 0.000 0.898 383 Q HN 0.571 nan 8.270 nan 0.000 0.426 384 A N 1.333 124.188 122.820 0.058 0.000 1.883 384 A HA -0.195 4.198 4.320 0.122 0.000 0.217 384 A C 2.350 179.952 177.584 0.030 0.000 1.186 384 A CA 1.786 53.855 52.037 0.052 0.000 0.624 384 A CB -0.964 18.076 19.000 0.067 0.000 0.822 384 A HN 0.419 nan 8.150 nan 0.000 0.444 385 A N 0.070 122.907 122.820 0.029 0.000 1.917 385 A HA -0.259 4.134 4.320 0.122 0.000 0.219 385 A C 1.786 179.384 177.584 0.023 0.000 1.182 385 A CA 2.097 54.140 52.037 0.010 0.000 0.633 385 A CB -0.739 18.290 19.000 0.049 0.000 0.819 385 A HN 0.518 nan 8.150 nan 0.000 0.448 386 D N -0.803 119.634 120.400 0.063 0.000 2.087 386 D HA -0.192 4.521 4.640 0.122 0.000 0.192 386 D C 2.070 178.401 176.300 0.052 0.000 0.993 386 D CA 1.615 55.663 54.000 0.079 0.000 0.828 386 D CB -0.439 40.435 40.800 0.123 0.000 0.968 386 D HN 0.525 nan 8.370 nan 0.000 0.448 387 R N 0.368 120.899 120.500 0.052 0.000 2.096 387 R HA -0.141 4.272 4.340 0.122 0.000 0.240 387 R C 2.513 178.838 176.300 0.041 0.000 1.139 387 R CA 1.070 57.198 56.100 0.048 0.000 0.952 387 R CB -0.494 29.838 30.300 0.053 0.000 0.854 387 R HN 0.205 nan 8.270 nan 0.000 0.436 388 L N 0.706 121.941 121.223 0.019 0.000 2.044 388 L HA -0.150 4.262 4.340 0.122 0.000 0.205 388 L C 2.072 178.954 176.870 0.020 0.000 1.075 388 L CA 1.583 56.426 54.840 0.006 0.000 0.747 388 L CB -0.204 41.785 42.059 -0.117 0.000 0.903 388 L HN 0.139 nan 8.230 nan 0.000 0.435 389 K N -0.014 120.384 120.400 -0.002 0.000 2.063 389 K HA -0.212 4.181 4.320 0.122 0.000 0.208 389 K C 2.095 178.703 176.600 0.014 0.000 1.048 389 K CA 1.424 57.709 56.287 -0.003 0.000 0.928 389 K CB -0.404 32.092 32.500 -0.007 0.000 0.713 389 K HN 0.503 nan 8.250 nan 0.000 0.442 390 A N 1.439 124.273 122.820 0.024 0.000 1.849 390 A HA -0.167 4.226 4.320 0.122 0.000 0.217 390 A C 2.494 180.096 177.584 0.030 0.000 1.202 390 A CA 2.230 54.282 52.037 0.026 0.000 0.629 390 A CB -1.585 17.433 19.000 0.031 0.000 0.834 390 A HN 0.443 nan 8.150 nan 0.000 0.447 391 G N -0.701 108.126 108.800 0.044 0.000 2.513 391 G HA2 -0.210 3.823 3.960 0.122 0.000 0.219 391 G HA3 -0.210 3.823 3.960 0.122 0.000 0.219 391 G C 1.533 176.460 174.900 0.045 0.000 1.160 391 G CA 1.596 46.726 45.100 0.051 0.000 0.767 391 G HN 0.383 nan 8.290 nan 0.000 0.571 392 V N 0.639 120.589 119.914 0.059 0.000 2.261 392 V HA -0.171 4.022 4.120 0.122 0.000 0.246 392 V C 2.872 178.972 176.094 0.010 0.000 1.047 392 V CA 2.089 64.418 62.300 0.048 0.000 1.015 392 V CB -0.520 31.337 31.823 0.057 0.000 0.642 392 V HN 0.317 nan 8.190 nan 0.000 0.446 393 R N 0.247 120.749 120.500 0.002 0.000 2.193 393 R HA -0.050 4.363 4.340 0.122 0.000 0.229 393 R C 1.965 178.262 176.300 -0.005 0.000 1.110 393 R CA 1.166 57.261 56.100 -0.010 0.000 0.988 393 R CB -0.465 29.829 30.300 -0.011 0.000 0.871 393 R HN 0.520 nan 8.270 nan 0.000 0.458 394 A N 0.999 123.821 122.820 0.004 0.000 2.265 394 A HA 0.103 4.496 4.320 0.122 0.000 0.213 394 A C 0.549 178.133 177.584 -0.000 0.000 1.255 394 A CA 0.309 52.349 52.037 0.004 0.000 0.862 394 A CB -0.218 18.788 19.000 0.010 0.000 0.852 394 A HN 0.117 nan 8.150 nan 0.000 0.484 395 I N -0.616 119.951 120.570 -0.005 0.000 2.411 395 I HA 0.243 4.486 4.170 0.122 0.000 0.284 395 I C -2.110 173.999 176.117 -0.013 0.000 1.012 395 I CA -2.076 59.219 61.300 -0.009 0.000 1.119 395 I CB 2.223 40.216 38.000 -0.011 0.000 1.261 395 I HN -0.061 nan 8.210 nan 0.000 0.448 396 P HA -0.117 nan 4.420 nan 0.000 0.225 396 P C 1.244 178.533 177.300 -0.019 0.000 1.148 396 P CA 1.001 64.093 63.100 -0.015 0.000 0.779 396 P CB 0.206 31.899 31.700 -0.011 0.000 0.780 397 S N -2.001 113.688 115.700 -0.018 0.000 2.501 397 S HA 0.095 4.638 4.470 0.122 0.000 0.220 397 S C 0.710 175.291 174.600 -0.031 0.000 0.997 397 S CA 0.149 58.337 58.200 -0.020 0.000 0.919 397 S CB -0.539 62.653 63.200 -0.013 0.000 0.778 397 S HN 0.042 nan 8.310 nan 0.000 0.523 398 L N 1.809 123.012 121.223 -0.034 0.000 2.309 398 L HA 0.561 4.974 4.340 0.122 0.000 0.282 398 L C -0.215 176.614 176.870 -0.068 0.000 1.036 398 L CA -0.562 54.246 54.840 -0.054 0.000 0.806 398 L CB 1.694 43.730 42.059 -0.037 0.000 1.220 398 L HN 0.105 nan 8.230 nan 0.000 0.429 399 K N 3.677 124.014 120.400 -0.104 0.000 2.378 399 K HA 0.566 4.959 4.320 0.122 0.000 0.252 399 K C -1.269 175.234 176.600 -0.160 0.000 0.931 399 K CA -0.599 55.622 56.287 -0.110 0.000 0.794 399 K CB 1.877 34.318 32.500 -0.099 0.000 1.181 399 K HN 0.519 nan 8.250 nan 0.000 0.425 400 I N 5.376 125.858 120.570 -0.146 0.000 2.342 400 I HA 0.164 4.407 4.170 0.122 0.000 0.291 400 I C 0.028 176.004 176.117 -0.235 0.000 1.010 400 I CA -0.861 60.326 61.300 -0.189 0.000 1.308 400 I CB 1.053 38.969 38.000 -0.139 0.000 1.400 400 I HN 0.477 nan 8.210 nan 0.000 0.488 401 L N 6.753 127.754 121.223 -0.370 0.000 2.410 401 L HA 0.369 4.782 4.340 0.122 0.000 0.273 401 L C 1.114 177.707 176.870 -0.462 0.000 1.144 401 L CA 0.080 54.545 54.840 -0.626 0.000 0.863 401 L CB -0.129 41.274 42.059 -1.093 0.000 1.140 401 L HN 0.946 nan 8.230 nan 0.000 0.463 402 G N 3.437 112.080 108.800 -0.262 0.000 2.692 402 G HA2 -0.302 3.731 3.960 0.122 0.000 0.248 402 G HA3 -0.302 3.731 3.960 0.122 0.000 0.248 402 G C -0.400 174.463 174.900 -0.063 0.000 1.340 402 G CA -0.028 45.040 45.100 -0.054 0.000 0.896 402 G HN 0.783 nan 8.290 nan 0.000 0.570 403 D N 1.244 121.625 120.400 -0.032 0.000 2.456 403 D HA 0.570 5.283 4.640 0.122 0.000 0.287 403 D C -1.904 174.374 176.300 -0.036 0.000 1.186 403 D CA -1.153 52.829 54.000 -0.030 0.000 0.916 403 D CB 0.520 41.319 40.800 -0.003 0.000 1.029 403 D HN 0.306 nan 8.370 nan 0.000 0.498 404 P HA 0.188 nan 4.420 nan 0.000 0.272 404 P C 0.783 178.045 177.300 -0.063 0.000 1.230 404 P CA -0.420 62.612 63.100 -0.114 0.000 0.788 404 P CB 1.374 32.967 31.700 -0.178 0.000 0.949 405 L N -0.228 120.968 121.223 -0.045 0.000 2.269 405 L HA 0.152 4.565 4.340 0.122 0.000 0.200 405 L C 1.527 178.487 176.870 0.151 0.000 1.069 405 L CA 0.982 55.877 54.840 0.090 0.000 0.804 405 L CB -0.263 41.916 42.059 0.199 0.000 0.987 405 L HN 0.635 nan 8.230 nan 0.000 0.468 406 W N -2.018 119.197 121.300 -0.142 0.000 2.520 406 W HA 0.402 5.133 4.660 0.119 0.000 0.272 406 W C -0.429 176.012 176.519 -0.130 0.000 0.984 406 W CA -0.245 57.013 57.345 -0.144 0.000 1.314 406 W CB 0.007 29.364 29.460 -0.172 0.000 0.945 406 W HN -0.381 nan 8.180 nan 0.000 0.596 407 V N 5.081 124.469 119.914 -0.875 0.000 2.350 407 V HA 0.295 4.488 4.120 0.122 0.000 0.276 407 V C -0.176 175.668 176.094 -0.416 0.000 1.028 407 V CA -0.553 61.337 62.300 -0.685 0.000 0.860 407 V CB 0.802 32.141 31.823 -0.805 0.000 0.990 407 V HN -0.047 nan 8.190 nan 0.000 0.453 408 I N 4.383 124.755 120.570 -0.331 0.000 2.378 408 I HA 0.628 4.871 4.170 0.122 0.000 0.291 408 I C 0.378 176.388 176.117 -0.179 0.000 0.992 408 I CA -0.755 60.405 61.300 -0.233 0.000 1.154 408 I CB 1.527 39.403 38.000 -0.207 0.000 1.315 408 I HN 0.619 nan 8.210 nan 0.000 0.448 409 A N 6.541 129.258 122.820 -0.172 0.000 2.258 409 A HA 0.628 5.021 4.320 0.122 0.000 0.316 409 A C -0.511 176.879 177.584 -0.324 0.000 1.279 409 A CA -0.587 51.338 52.037 -0.187 0.000 0.876 409 A CB 1.180 20.126 19.000 -0.090 0.000 1.170 409 A HN 0.605 nan 8.150 nan 0.000 0.520 410 V N 2.620 122.227 119.914 -0.513 0.000 2.448 410 V HA 0.884 5.077 4.120 0.122 0.000 0.295 410 V C -0.008 175.718 176.094 -0.613 0.000 1.025 410 V CA 0.250 62.219 62.300 -0.553 0.000 0.859 410 V CB 1.024 32.531 31.823 -0.528 0.000 0.988 410 V HN 1.553 nan 8.190 nan 0.000 0.431 411 A N 4.511 127.106 122.820 -0.376 0.000 2.437 411 A HA 0.941 5.334 4.320 0.122 0.000 0.292 411 A C -0.445 177.027 177.584 -0.187 0.000 1.173 411 A CA -0.475 51.390 52.037 -0.287 0.000 0.785 411 A CB 2.142 20.996 19.000 -0.244 0.000 1.351 411 A HN 1.375 nan 8.150 nan 0.000 0.431 412 S N -0.698 114.916 115.700 -0.143 0.000 2.672 412 S HA 0.398 4.940 4.470 0.122 0.000 0.291 412 S C -0.704 173.853 174.600 -0.073 0.000 1.145 412 S CA -0.573 57.573 58.200 -0.090 0.000 1.013 412 S CB 0.989 64.152 63.200 -0.061 0.000 1.017 412 S HN 0.546 nan 8.310 nan 0.000 0.487 413 D N 3.018 123.385 120.400 -0.055 0.000 2.347 413 D HA 0.036 4.749 4.640 0.122 0.000 0.215 413 D C 1.281 177.565 176.300 -0.027 0.000 0.976 413 D CA 0.723 54.700 54.000 -0.038 0.000 0.884 413 D CB 0.449 41.231 40.800 -0.030 0.000 0.915 413 D HN 0.726 nan 8.370 nan 0.000 0.526 414 E N -0.787 119.396 120.200 -0.027 0.000 2.201 414 E HA 0.149 4.572 4.350 0.122 0.000 0.193 414 E C 0.383 176.977 176.600 -0.011 0.000 0.957 414 E CA 0.310 56.700 56.400 -0.017 0.000 0.858 414 E CB 0.597 30.288 29.700 -0.015 0.000 0.816 414 E HN 0.094 nan 8.360 nan 0.000 0.475 415 L N -0.021 121.193 121.223 -0.015 0.000 2.256 415 L HA 0.393 4.806 4.340 0.122 0.000 0.261 415 L C -0.192 176.673 176.870 -0.010 0.000 1.022 415 L CA -1.298 53.541 54.840 -0.002 0.000 0.828 415 L CB 0.794 42.857 42.059 0.007 0.000 1.374 415 L HN -0.158 nan 8.230 nan 0.000 0.436 416 N N 1.072 119.780 118.700 0.014 0.000 2.508 416 N HA 0.047 4.860 4.740 0.122 0.000 0.253 416 N C 0.623 176.137 175.510 0.007 0.000 1.145 416 N CA -0.005 53.056 53.050 0.018 0.000 0.973 416 N CB 0.398 38.928 38.487 0.073 0.000 1.305 416 N HN 0.642 nan 8.380 nan 0.000 0.506 417 I N 4.105 124.623 120.570 -0.086 0.000 2.315 417 I HA -0.290 3.953 4.170 0.122 0.000 0.251 417 I C 0.855 176.999 176.117 0.045 0.000 1.125 417 I CA 1.541 62.806 61.300 -0.059 0.000 1.392 417 I CB -0.305 37.577 38.000 -0.197 0.000 1.065 417 I HN 0.503 nan 8.210 nan 0.000 0.424 418 Y N -0.307 120.068 120.300 0.125 0.000 2.274 418 Y HA -0.231 4.392 4.550 0.121 0.000 0.290 418 Y C 2.627 178.577 175.900 0.085 0.000 1.145 418 Y CA 1.454 59.624 58.100 0.117 0.000 1.203 418 Y CB -1.018 37.497 38.460 0.092 0.000 0.984 418 Y HN 0.288 nan 8.280 nan 0.000 0.533 419 Q N 0.278 120.202 119.800 0.206 0.000 2.083 419 Q HA -0.092 4.321 4.340 0.122 0.000 0.198 419 Q C 2.254 178.303 176.000 0.083 0.000 0.969 419 Q CA 1.643 57.520 55.803 0.124 0.000 0.838 419 Q CB -0.603 28.194 28.738 0.099 0.000 0.900 419 Q HN 0.291 nan 8.270 nan 0.000 0.436 420 V N 0.920 120.884 119.914 0.084 0.000 2.380 420 V HA -0.303 3.890 4.120 0.122 0.000 0.251 420 V C 2.391 178.472 176.094 -0.022 0.000 1.063 420 V CA 2.157 64.488 62.300 0.051 0.000 1.055 420 V CB -0.720 31.171 31.823 0.114 0.000 0.657 420 V HN 0.520 nan 8.190 nan 0.000 0.455 421 M N -0.729 118.887 119.600 0.026 0.000 2.175 421 M HA -0.127 4.426 4.480 0.122 0.000 0.264 421 M C 2.271 178.543 176.300 -0.046 0.000 1.063 421 M CA 1.703 56.930 55.300 -0.122 0.000 1.119 421 M CB -0.159 32.501 32.600 0.099 0.000 1.377 421 M HN 0.251 nan 8.290 nan 0.000 0.415 422 E N 0.536 120.758 120.200 0.037 0.000 2.047 422 E HA -0.181 4.242 4.350 0.122 0.000 0.191 422 E C 1.880 178.489 176.600 0.016 0.000 0.987 422 E CA 1.132 57.555 56.400 0.038 0.000 0.799 422 E CB -0.166 29.568 29.700 0.056 0.000 0.752 422 E HN 0.499 nan 8.360 nan 0.000 0.449 423 E N 0.241 120.443 120.200 0.003 0.000 2.058 423 E HA -0.202 4.221 4.350 0.122 0.000 0.194 423 E C 2.060 178.663 176.600 0.004 0.000 0.997 423 E CA 0.950 57.347 56.400 -0.005 0.000 0.801 423 E CB -0.300 29.390 29.700 -0.016 0.000 0.746 423 E HN 0.180 nan 8.360 nan 0.000 0.450 424 M N 0.549 120.128 119.600 -0.034 0.000 2.108 424 M HA -0.146 4.407 4.480 0.122 0.000 0.261 424 M C 2.069 178.469 176.300 0.166 0.000 1.066 424 M CA 1.681 56.982 55.300 0.002 0.000 1.107 424 M CB -0.353 32.096 32.600 -0.250 0.000 1.356 424 M HN 0.102 nan 8.290 nan 0.000 0.406 425 A N -0.594 122.273 122.820 0.078 0.000 1.883 425 A HA -0.051 4.342 4.320 0.122 0.000 0.217 425 A C 2.353 179.976 177.584 0.065 0.000 1.186 425 A CA 1.869 53.960 52.037 0.091 0.000 0.624 425 A CB -1.825 17.208 19.000 0.055 0.000 0.822 425 A HN 0.586 nan 8.150 nan 0.000 0.444 426 G N -0.574 108.252 108.800 0.043 0.000 2.469 426 G HA2 -0.253 3.780 3.960 0.122 0.000 0.220 426 G HA3 -0.253 3.780 3.960 0.122 0.000 0.220 426 G C 1.618 176.528 174.900 0.017 0.000 1.136 426 G CA 0.890 46.002 45.100 0.020 0.000 0.759 426 G HN 0.582 nan 8.290 nan 0.000 0.562 427 R N 0.059 120.594 120.500 0.058 0.000 2.319 427 R HA 0.252 4.665 4.340 0.122 0.000 0.204 427 R C 1.506 177.756 176.300 -0.084 0.000 0.954 427 R CA 0.465 56.592 56.100 0.046 0.000 1.066 427 R CB 0.123 30.509 30.300 0.143 0.000 0.991 427 R HN 0.425 nan 8.270 nan 0.000 0.486 428 G N -0.290 108.449 108.800 -0.101 0.000 2.143 428 G HA2 -0.186 3.847 3.960 0.122 0.000 0.175 428 G HA3 -0.186 3.847 3.960 0.122 0.000 0.175 428 G C -0.662 174.022 174.900 -0.361 0.000 1.004 428 G CA -0.735 44.210 45.100 -0.258 0.000 0.671 428 G HN 0.219 nan 8.290 nan 0.000 0.512 429 W N 0.108 121.410 121.300 0.003 0.000 2.433 429 W HA 0.789 5.521 4.660 0.120 0.000 0.315 429 W C 0.424 176.955 176.519 0.020 0.000 1.087 429 W CA -1.128 56.234 57.345 0.029 0.000 1.205 429 W CB 0.958 30.436 29.460 0.030 0.000 1.288 429 W HN -0.032 nan 8.180 nan 0.000 0.504 430 R N 4.077 124.735 120.500 0.262 0.000 2.666 430 R HA 0.353 4.766 4.340 0.122 0.000 0.275 430 R C -0.512 175.913 176.300 0.209 0.000 1.266 430 R CA -0.343 55.865 56.100 0.179 0.000 1.401 430 R CB -0.388 29.979 30.300 0.111 0.000 1.145 430 R HN 0.481 nan 8.270 nan 0.000 0.581 431 L N -1.517 119.826 121.223 0.200 0.000 2.322 431 L HA 0.660 5.073 4.340 0.122 0.000 0.269 431 L C -0.573 176.443 176.870 0.244 0.000 1.012 431 L CA -1.069 53.897 54.840 0.211 0.000 0.815 431 L CB 2.074 44.231 42.059 0.164 0.000 1.295 431 L HN 0.245 nan 8.230 nan 0.000 0.438 432 N N 0.487 119.400 118.700 0.354 0.000 2.422 432 N HA 0.413 5.226 4.740 0.122 0.000 0.264 432 N C -0.056 175.626 175.510 0.288 0.000 1.063 432 N CA -0.316 52.931 53.050 0.328 0.000 0.959 432 N CB 1.504 40.222 38.487 0.385 0.000 1.087 432 N HN 0.900 nan 8.380 nan 0.000 0.483 433 G N 2.239 111.177 108.800 0.231 0.000 2.355 433 G HA2 0.404 4.437 3.960 0.122 0.000 0.276 433 G HA3 0.404 4.437 3.960 0.122 0.000 0.276 433 G C -0.179 174.814 174.900 0.155 0.000 1.198 433 G CA -0.328 44.934 45.100 0.270 0.000 0.876 433 G HN 0.391 nan 8.290 nan 0.000 0.478 434 L N 2.237 123.547 121.223 0.146 0.000 2.331 434 L HA 0.684 5.097 4.340 0.122 0.000 0.268 434 L C 0.575 177.529 176.870 0.139 0.000 1.015 434 L CA -1.216 53.612 54.840 -0.021 0.000 0.807 434 L CB 1.911 43.914 42.059 -0.092 0.000 1.293 434 L HN 0.765 nan 8.230 nan 0.000 0.451 435 H N -1.042 118.120 119.070 0.153 0.000 2.960 435 H HA 0.507 5.136 4.556 0.122 0.000 0.338 435 H C -0.857 174.549 175.328 0.131 0.000 1.261 435 H CA -1.190 54.969 56.048 0.186 0.000 1.136 435 H CB 1.361 31.235 29.762 0.186 0.000 1.875 435 H HN 0.471 nan 8.280 nan 0.000 0.550 436 R N 0.234 120.952 120.500 0.363 0.000 3.127 436 R HA -0.113 4.300 4.340 0.122 0.000 0.247 436 R C -2.509 173.933 176.300 0.236 0.000 0.896 436 R CA 0.171 56.421 56.100 0.249 0.000 0.624 436 R CB -1.867 28.592 30.300 0.265 0.000 1.154 436 R HN 0.507 nan 8.270 nan 0.000 0.474 437 P HA 0.372 nan 4.420 nan 0.000 0.284 437 P C -2.571 174.797 177.300 0.114 0.000 1.287 437 P CA -2.091 61.090 63.100 0.135 0.000 0.824 437 P CB 0.492 32.242 31.700 0.083 0.000 1.180 438 P HA 0.444 nan 4.420 nan 0.000 0.276 438 P C -1.049 176.118 177.300 -0.221 0.000 1.235 438 P CA 0.372 63.413 63.100 -0.099 0.000 0.772 438 P CB 0.262 31.777 31.700 -0.308 0.000 0.871 439 A N 2.926 125.634 122.820 -0.187 0.000 2.550 439 A HA 0.569 4.962 4.320 0.122 0.000 0.295 439 A C -1.384 176.179 177.584 -0.035 0.000 1.001 439 A CA -0.710 51.199 52.037 -0.214 0.000 0.660 439 A CB 0.287 19.141 19.000 -0.244 0.000 1.308 439 A HN 0.415 nan 8.150 nan 0.000 0.426 440 F N 0.669 120.626 119.950 0.013 0.000 2.450 440 F HA 0.945 5.544 4.527 0.121 0.000 0.328 440 F C 0.029 175.892 175.800 0.106 0.000 1.068 440 F CA -0.513 57.540 58.000 0.088 0.000 1.007 440 F CB 1.103 40.168 39.000 0.107 0.000 1.251 440 F HN 0.922 nan 8.300 nan 0.000 0.492 441 H N -0.091 119.121 119.070 0.237 0.000 2.851 441 H HA 0.697 5.325 4.556 0.121 0.000 0.372 441 H C -2.135 173.259 175.328 0.109 0.000 1.158 441 H CA -1.860 54.211 56.048 0.039 0.000 1.159 441 H CB 1.334 30.993 29.762 -0.171 0.000 1.757 441 H HN 0.659 nan 8.280 nan 0.000 0.546 442 V N 2.383 122.143 119.914 -0.257 0.000 2.350 442 V HA 0.556 4.749 4.120 0.122 0.000 0.285 442 V C 0.627 176.408 176.094 -0.521 0.000 1.014 442 V CA -0.519 61.569 62.300 -0.353 0.000 0.831 442 V CB 0.644 32.249 31.823 -0.363 0.000 1.000 442 V HN 0.990 nan 8.190 nan 0.000 0.433 443 A N 6.726 129.252 122.820 -0.491 0.000 2.527 443 A HA 0.569 4.962 4.320 0.122 0.000 0.313 443 A C 0.134 177.722 177.584 0.007 0.000 1.410 443 A CA -0.300 51.608 52.037 -0.215 0.000 1.060 443 A CB -0.275 18.732 19.000 0.011 0.000 1.137 443 A HN 0.841 nan 8.150 nan 0.000 0.542 444 L N 2.061 123.287 121.223 0.005 0.000 2.485 444 L HA 0.216 4.629 4.340 0.122 0.000 0.275 444 L C 0.608 177.801 176.870 0.539 0.000 1.207 444 L CA 0.506 55.379 54.840 0.056 0.000 0.855 444 L CB 0.502 42.596 42.059 0.058 0.000 1.114 444 L HN 0.629 nan 8.230 nan 0.000 0.485 445 T N 2.050 117.021 114.554 0.695 0.000 2.883 445 T HA 0.279 4.702 4.350 0.122 0.000 0.301 445 T C 1.070 176.010 174.700 0.400 0.000 1.158 445 T CA -0.742 61.737 62.100 0.633 0.000 1.007 445 T CB 1.840 70.947 68.868 0.398 0.000 1.186 445 T HN 0.442 nan 8.240 nan 0.000 0.499 446 L N 1.088 122.474 121.223 0.270 0.000 2.151 446 L HA -0.224 4.189 4.340 0.122 0.000 0.215 446 L C 2.693 179.568 176.870 0.009 0.000 1.084 446 L CA 1.343 56.229 54.840 0.076 0.000 0.764 446 L CB -0.264 41.749 42.059 -0.077 0.000 0.891 446 L HN 0.504 nan 8.230 nan 0.000 0.435 447 R N -0.518 119.947 120.500 -0.060 0.000 2.152 447 R HA -0.151 4.261 4.340 0.122 0.000 0.232 447 R C 1.827 177.978 176.300 -0.249 0.000 1.117 447 R CA 1.335 57.312 56.100 -0.206 0.000 0.981 447 R CB -0.776 29.328 30.300 -0.327 0.000 0.870 447 R HN 0.582 nan 8.270 nan 0.000 0.451 448 H N -1.207 117.904 119.070 0.069 0.000 2.563 448 H HA 0.040 4.668 4.556 0.121 0.000 0.264 448 H C 1.721 177.085 175.328 0.060 0.000 0.957 448 H CA 1.227 57.322 56.048 0.077 0.000 1.173 448 H CB 0.237 30.036 29.762 0.063 0.000 1.420 448 H HN 0.220 nan 8.280 nan 0.000 0.551 449 T N -1.383 113.249 114.554 0.130 0.000 3.118 449 T HA -0.034 4.389 4.350 0.122 0.000 0.260 449 T C 0.739 175.470 174.700 0.051 0.000 1.139 449 T CA -0.047 62.102 62.100 0.082 0.000 1.085 449 T CB 0.071 68.970 68.868 0.051 0.000 0.934 449 T HN 0.132 nan 8.240 nan 0.000 0.518 450 E N 2.772 122.997 120.200 0.041 0.000 2.408 450 E HA 0.248 4.671 4.350 0.122 0.000 0.259 450 E C -2.509 174.121 176.600 0.050 0.000 1.110 450 E CA -2.291 54.125 56.400 0.027 0.000 0.929 450 E CB -0.009 29.694 29.700 0.005 0.000 0.971 450 E HN 0.276 nan 8.360 nan 0.000 0.438 451 P HA 0.097 nan 4.420 nan 0.000 0.275 451 P C 0.653 177.992 177.300 0.064 0.000 1.227 451 P CA 0.395 63.523 63.100 0.047 0.000 0.781 451 P CB 0.536 32.255 31.700 0.032 0.000 0.906 452 G N 1.193 110.039 108.800 0.077 0.000 2.205 452 G HA2 -0.331 3.702 3.960 0.122 0.000 0.269 452 G HA3 -0.331 3.702 3.960 0.122 0.000 0.269 452 G C 0.983 175.969 174.900 0.143 0.000 0.977 452 G CA 0.574 45.731 45.100 0.095 0.000 0.652 452 G HN 0.397 nan 8.290 nan 0.000 0.539 453 V N 0.111 120.118 119.914 0.155 0.000 2.244 453 V HA -0.190 4.003 4.120 0.122 0.000 0.244 453 V C 2.857 179.146 176.094 0.324 0.000 1.042 453 V CA 2.136 64.581 62.300 0.240 0.000 1.006 453 V CB -0.786 31.164 31.823 0.211 0.000 0.641 453 V HN 0.312 nan 8.190 nan 0.000 0.446 454 V N 0.478 120.530 119.914 0.230 0.000 2.407 454 V HA -0.258 3.935 4.120 0.122 0.000 0.248 454 V C 2.292 178.525 176.094 0.231 0.000 1.055 454 V CA 2.143 64.561 62.300 0.197 0.000 1.049 454 V CB -0.765 31.121 31.823 0.104 0.000 0.662 454 V HN 0.608 nan 8.190 nan 0.000 0.455 455 D N -0.273 120.236 120.400 0.183 0.000 2.117 455 D HA -0.202 4.511 4.640 0.122 0.000 0.197 455 D C 2.257 178.665 176.300 0.180 0.000 0.987 455 D CA 1.419 55.510 54.000 0.152 0.000 0.829 455 D CB -0.214 40.653 40.800 0.112 0.000 0.961 455 D HN 0.385 nan 8.370 nan 0.000 0.460 456 R N -0.177 120.471 120.500 0.246 0.000 2.073 456 R HA -0.157 4.256 4.340 0.122 0.000 0.234 456 R C 2.342 178.866 176.300 0.374 0.000 1.134 456 R CA 0.945 57.230 56.100 0.308 0.000 0.952 456 R CB -0.507 30.012 30.300 0.365 0.000 0.850 456 R HN 0.125 nan 8.270 nan 0.000 0.433 457 F N 1.287 121.367 119.950 0.217 0.000 2.046 457 F HA -0.234 4.367 4.527 0.122 0.000 0.297 457 F C 1.798 177.485 175.800 -0.189 0.000 1.123 457 F CA 1.785 59.635 58.000 -0.249 0.000 1.199 457 F CB -0.420 38.306 39.000 -0.456 0.000 0.972 457 F HN -0.003 nan 8.300 nan 0.000 0.474 458 L N 0.175 121.418 121.223 0.035 0.000 2.012 458 L HA -0.262 4.151 4.340 0.122 0.000 0.210 458 L C 2.861 179.661 176.870 -0.117 0.000 1.073 458 L CA 1.322 56.126 54.840 -0.060 0.000 0.748 458 L CB -1.430 40.683 42.059 0.090 0.000 0.891 458 L HN 0.332 nan 8.230 nan 0.000 0.431 459 A N 0.091 122.896 122.820 -0.024 0.000 1.851 459 A HA -0.268 4.125 4.320 0.122 0.000 0.216 459 A C 1.972 179.527 177.584 -0.047 0.000 1.195 459 A CA 2.215 54.246 52.037 -0.009 0.000 0.622 459 A CB -0.720 18.307 19.000 0.046 0.000 0.831 459 A HN 0.386 nan 8.150 nan 0.000 0.444 460 D N -0.325 120.052 120.400 -0.038 0.000 2.182 460 D HA -0.125 4.588 4.640 0.122 0.000 0.201 460 D C 1.866 178.049 176.300 -0.195 0.000 0.986 460 D CA 0.761 54.739 54.000 -0.038 0.000 0.847 460 D CB -0.302 40.599 40.800 0.169 0.000 0.942 460 D HN 0.415 nan 8.370 nan 0.000 0.467 461 L N 0.310 121.301 121.223 -0.387 0.000 2.027 461 L HA -0.195 4.218 4.340 0.122 0.000 0.206 461 L C 2.457 179.212 176.870 -0.193 0.000 1.074 461 L CA 1.243 55.836 54.840 -0.412 0.000 0.745 461 L CB -0.151 41.547 42.059 -0.602 0.000 0.898 461 L HN 0.022 nan 8.230 nan 0.000 0.433 462 Q N -0.363 119.353 119.800 -0.139 0.000 2.124 462 Q HA -0.235 4.178 4.340 0.122 0.000 0.202 462 Q C 1.610 177.581 176.000 -0.047 0.000 0.977 462 Q CA 1.902 57.663 55.803 -0.070 0.000 0.850 462 Q CB 0.180 28.891 28.738 -0.045 0.000 0.901 462 Q HN 0.468 nan 8.270 nan 0.000 0.429 463 D N -0.277 120.094 120.400 -0.048 0.000 2.149 463 D HA -0.088 4.625 4.640 0.122 0.000 0.201 463 D C 1.611 177.895 176.300 -0.028 0.000 0.972 463 D CA 1.186 55.170 54.000 -0.026 0.000 0.835 463 D CB -0.164 40.627 40.800 -0.016 0.000 0.966 463 D HN 0.382 nan 8.370 nan 0.000 0.476 464 A N 0.582 123.371 122.820 -0.052 0.000 1.930 464 A HA -0.102 4.291 4.320 0.122 0.000 0.217 464 A C 2.465 180.036 177.584 -0.023 0.000 1.175 464 A CA 0.986 52.995 52.037 -0.046 0.000 0.627 464 A CB -0.542 18.405 19.000 -0.089 0.000 0.815 464 A HN 0.140 nan 8.150 nan 0.000 0.443 465 V N -0.212 119.687 119.914 -0.025 0.000 2.379 465 V HA -0.179 4.014 4.120 0.122 0.000 0.245 465 V C 3.037 179.136 176.094 0.009 0.000 1.044 465 V CA 1.638 63.935 62.300 -0.004 0.000 1.036 465 V CB -1.241 30.576 31.823 -0.010 0.000 0.664 465 V HN 0.593 nan 8.190 nan 0.000 0.453 466 A N -0.701 122.122 122.820 0.005 0.000 1.892 466 A HA -0.291 4.102 4.320 0.122 0.000 0.218 466 A C 2.216 179.825 177.584 0.042 0.000 1.188 466 A CA 1.911 53.959 52.037 0.019 0.000 0.631 466 A CB -0.517 18.491 19.000 0.013 0.000 0.822 466 A HN 0.526 nan 8.150 nan 0.000 0.447 467 Q N -0.421 119.401 119.800 0.037 0.000 1.985 467 Q HA -0.156 4.257 4.340 0.122 0.000 0.207 467 Q C 2.358 178.421 176.000 0.104 0.000 0.996 467 Q CA 1.954 57.792 55.803 0.058 0.000 0.851 467 Q CB -0.870 27.871 28.738 0.004 0.000 0.921 467 Q HN 0.472 nan 8.270 nan 0.000 0.418 468 V N 1.313 121.268 119.914 0.067 0.000 2.469 468 V HA -0.254 3.939 4.120 0.122 0.000 0.251 468 V C 2.437 178.577 176.094 0.076 0.000 1.064 468 V CA 1.573 63.920 62.300 0.078 0.000 1.066 468 V CB -0.558 31.297 31.823 0.053 0.000 0.667 468 V HN 0.320 nan 8.190 nan 0.000 0.461 469 R N 0.096 120.629 120.500 0.055 0.000 2.105 469 R HA -0.103 4.310 4.340 0.122 0.000 0.239 469 R C 1.877 178.195 176.300 0.030 0.000 1.135 469 R CA 1.597 57.718 56.100 0.035 0.000 0.967 469 R CB -0.330 29.984 30.300 0.023 0.000 0.861 469 R HN 0.524 nan 8.270 nan 0.000 0.442 470 A N -0.447 122.410 122.820 0.062 0.000 2.460 470 A HA 0.098 4.491 4.320 0.122 0.000 0.258 470 A C -0.458 177.034 177.584 -0.153 0.000 1.300 470 A CA 0.014 52.046 52.037 -0.008 0.000 0.913 470 A CB 0.083 19.106 19.000 0.039 0.000 1.031 470 A HN 0.320 nan 8.150 nan 0.000 0.512 471 H N -0.589 118.486 119.070 0.009 0.000 3.229 471 H HA 0.252 4.881 4.556 0.122 0.000 0.211 471 H C -2.693 172.644 175.328 0.016 0.000 1.364 471 H CA -1.032 55.023 56.048 0.012 0.000 1.270 471 H CB 0.110 29.879 29.762 0.012 0.000 2.309 471 H HN 0.326 nan 8.280 nan 0.000 0.520 472 P HA 0.000 nan 4.420 nan 0.000 0.216 472 P CA 0.000 63.135 63.100 0.058 0.000 0.800 472 P CB 0.000 31.718 31.700 0.030 0.000 0.726