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 3nn9_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTYNS RVEcIGWSST DATA SEQUENCE ScHDGKTRMS IcISGPNNNA SAVIWYNRRP VTEINTWARN ILRTQESEcV DATA SEQUENCE cHNGVcPVVF TDGSATGPAE TRIYYFKEGK ILKWEPLAGT AKHIEEcScY DATA SEQUENCE GERAEITcTc RDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPDDP DATA SEQUENCE TVXGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIASR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QXGQTIVLNT DWSGYSGSFM WAEGEcYRAc FYVELIRGRP DATA SEQUENCE KEDKVWWTSN SIVSMcSSTE FLGQWDWPDG AKIEYFL 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 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.279 176.300 -0.036 0.000 0.893 82 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 82 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 83 D N 0.589 120.995 120.400 0.009 0.000 2.601 83 D HA 0.395 5.036 4.640 0.002 0.000 0.230 83 D C -0.765 175.594 176.300 0.098 0.000 1.106 83 D CA -0.671 53.304 54.000 -0.042 0.000 0.873 83 D CB 1.540 42.348 40.800 0.013 0.000 1.515 83 D HN -0.178 nan 8.370 nan 0.000 0.468 84 F N 1.561 121.592 119.950 0.135 0.000 2.629 84 F HA 0.016 4.544 4.527 0.003 0.000 0.377 84 F C 1.450 177.344 175.800 0.156 0.000 1.101 84 F CA -0.055 58.041 58.000 0.159 0.000 1.301 84 F CB -0.229 38.838 39.000 0.112 0.000 1.062 84 F HN 0.209 nan 8.300 nan 0.000 0.583 85 N N 2.684 121.634 118.700 0.417 0.000 2.492 85 N HA 0.063 4.804 4.740 0.002 0.000 0.260 85 N C -0.994 174.562 175.510 0.075 0.000 1.215 85 N CA 0.047 53.248 53.050 0.251 0.000 0.923 85 N CB 0.261 38.912 38.487 0.273 0.000 1.092 85 N HN 0.423 nan 8.380 nan 0.000 0.448 86 N N 2.762 121.461 118.700 -0.001 0.000 2.354 86 N HA 0.264 5.005 4.740 0.002 0.000 0.287 86 N C -0.904 174.648 175.510 0.071 0.000 1.016 86 N CA -0.462 52.498 53.050 -0.149 0.000 0.871 86 N CB 1.327 39.734 38.487 -0.132 0.000 1.299 86 N HN 0.464 nan 8.380 nan 0.000 0.482 87 L N 1.955 123.342 121.223 0.272 0.000 2.574 87 L HA 0.078 4.419 4.340 0.002 0.000 0.281 87 L C 1.518 178.574 176.870 0.309 0.000 1.212 87 L CA 0.193 55.256 54.840 0.372 0.000 1.082 87 L CB -0.535 41.743 42.059 0.366 0.000 1.362 87 L HN 0.517 nan 8.230 nan 0.000 0.451 88 T N 0.375 115.051 114.554 0.205 0.000 3.010 88 T HA 0.056 4.408 4.350 0.002 0.000 0.252 88 T C 1.032 175.698 174.700 -0.058 0.000 1.047 88 T CA 0.681 62.819 62.100 0.063 0.000 1.140 88 T CB 0.255 69.140 68.868 0.029 0.000 0.885 88 T HN 0.403 nan 8.240 nan 0.000 0.464 89 K N 0.491 120.717 120.400 -0.291 0.000 2.109 89 K HA 0.591 4.913 4.320 0.002 0.000 0.243 89 K C 0.314 176.757 176.600 -0.262 0.000 1.006 89 K CA -0.731 55.281 56.287 -0.458 0.000 0.917 89 K CB 1.100 33.007 32.500 -0.987 0.000 1.081 89 K HN 0.192 nan 8.250 nan 0.000 0.468 90 G N 0.215 108.911 108.800 -0.175 0.000 2.667 90 G HA2 0.516 4.477 3.960 0.002 0.000 0.310 90 G HA3 0.516 4.477 3.960 0.002 0.000 0.310 90 G C -0.785 174.120 174.900 0.008 0.000 1.259 90 G CA -0.937 44.159 45.100 -0.007 0.000 1.019 90 G HN 0.334 nan 8.290 nan 0.000 0.496 91 L N -0.099 121.179 121.223 0.093 0.000 2.350 91 L HA 0.267 4.608 4.340 0.002 0.000 0.275 91 L C 0.413 177.281 176.870 -0.004 0.000 1.099 91 L CA -0.826 54.060 54.840 0.077 0.000 0.808 91 L CB 1.030 43.139 42.059 0.083 0.000 1.149 91 L HN 0.424 nan 8.230 nan 0.000 0.442 92 c N 0.399 118.969 118.600 -0.050 0.000 2.639 92 c HA 0.249 4.820 4.570 0.002 0.000 0.360 92 c C 1.069 175.106 174.090 -0.089 0.000 1.351 92 c CA -0.878 55.406 56.329 -0.076 0.000 2.408 92 c CB 0.120 42.569 42.510 -0.101 0.000 2.517 92 c HN 0.826 nan 8.230 nan 0.000 0.696 93 T N -0.180 114.327 114.554 -0.078 0.000 2.851 93 T HA 0.493 4.844 4.350 0.002 0.000 0.298 93 T C -0.602 173.997 174.700 -0.168 0.000 0.977 93 T CA -0.197 61.860 62.100 -0.073 0.000 1.126 93 T CB -0.033 68.817 68.868 -0.030 0.000 0.916 93 T HN 0.433 nan 8.240 nan 0.000 0.529 94 I N 3.659 124.135 120.570 -0.157 0.000 2.306 94 I HA 0.294 4.465 4.170 0.002 0.000 0.288 94 I C 0.832 176.811 176.117 -0.230 0.000 1.036 94 I CA -0.497 60.566 61.300 -0.395 0.000 1.221 94 I CB 0.589 38.225 38.000 -0.607 0.000 1.385 94 I HN 0.775 nan 8.210 nan 0.000 0.472 95 N N 2.878 121.313 118.700 -0.442 0.000 2.250 95 N HA 0.090 4.831 4.740 0.002 0.000 0.190 95 N C -0.110 175.061 175.510 -0.566 0.000 1.116 95 N CA -0.053 52.646 53.050 -0.585 0.000 0.881 95 N CB 0.563 38.373 38.487 -1.128 0.000 1.006 95 N HN 0.727 nan 8.380 nan 0.000 0.491 96 S N -1.392 113.938 115.700 -0.617 0.000 2.671 96 S HA 0.451 4.922 4.470 0.002 0.000 0.270 96 S C -2.279 171.800 174.600 -0.868 0.000 1.166 96 S CA -1.084 56.825 58.200 -0.486 0.000 0.868 96 S CB 1.033 64.136 63.200 -0.161 0.000 1.190 96 S HN 0.151 nan 8.310 nan 0.000 0.494 97 W N 1.775 122.993 121.300 -0.138 0.000 2.883 97 W HA 0.639 5.300 4.660 0.002 0.000 0.335 97 W C -0.045 176.450 176.519 -0.041 0.000 1.083 97 W CA -0.366 56.888 57.345 -0.151 0.000 1.233 97 W CB 1.400 30.820 29.460 -0.068 0.000 1.412 97 W HN 0.881 nan 8.180 nan 0.000 0.490 98 H N 0.936 120.062 119.070 0.093 0.000 2.573 98 H HA 0.647 5.204 4.556 0.002 0.000 0.351 98 H C -0.177 175.178 175.328 0.045 0.000 1.163 98 H CA -1.176 54.925 56.048 0.087 0.000 1.205 98 H CB 1.306 31.091 29.762 0.038 0.000 1.605 98 H HN 0.356 nan 8.280 nan 0.000 0.525 99 I N 1.511 122.127 120.570 0.077 0.000 2.710 99 I HA -0.054 4.117 4.170 0.002 0.000 0.286 99 I C 0.738 176.894 176.117 0.065 0.000 1.181 99 I CA 0.032 61.231 61.300 -0.168 0.000 1.430 99 I CB -0.256 37.484 38.000 -0.434 0.000 1.367 99 I HN 0.635 nan 8.210 nan 0.000 0.577 100 Y N 4.587 124.797 120.300 -0.150 0.000 2.624 100 Y HA 0.610 5.161 4.550 0.002 0.000 0.260 100 Y C 1.103 177.001 175.900 -0.004 0.000 1.090 100 Y CA 0.594 58.684 58.100 -0.015 0.000 1.347 100 Y CB 0.050 38.493 38.460 -0.027 0.000 1.349 100 Y HN 0.592 nan 8.280 nan 0.000 0.502 101 G N 0.530 109.305 108.800 -0.042 0.000 2.574 101 G HA2 0.547 4.508 3.960 0.002 0.000 0.299 101 G HA3 0.547 4.508 3.960 0.002 0.000 0.299 101 G C -1.954 173.040 174.900 0.156 0.000 1.298 101 G CA -0.867 44.220 45.100 -0.022 0.000 0.952 101 G HN 0.225 nan 8.290 nan 0.000 0.477 102 K N -0.090 120.430 120.400 0.200 0.000 2.570 102 K HA 0.302 4.623 4.320 0.002 0.000 0.256 102 K C -0.838 175.910 176.600 0.247 0.000 0.939 102 K CA -0.543 55.859 56.287 0.192 0.000 0.833 102 K CB 1.805 34.354 32.500 0.081 0.000 1.318 102 K HN 0.486 nan 8.250 nan 0.000 0.433 103 D N 2.378 122.951 120.400 0.288 0.000 2.454 103 D HA 0.024 4.665 4.640 0.002 0.000 0.214 103 D C -0.371 176.030 176.300 0.169 0.000 1.088 103 D CA 0.146 54.316 54.000 0.284 0.000 0.855 103 D CB 0.031 41.119 40.800 0.480 0.000 1.025 103 D HN 0.661 nan 8.370 nan 0.000 0.502 104 N N 0.423 119.207 118.700 0.140 0.000 2.735 104 N HA -0.208 4.533 4.740 0.002 0.000 0.248 104 N C 1.065 176.627 175.510 0.086 0.000 1.083 104 N CA 0.740 53.857 53.050 0.112 0.000 0.703 104 N CB -1.328 37.222 38.487 0.106 0.000 1.005 104 N HN 0.450 nan 8.380 nan 0.000 0.550 105 A N -0.125 122.735 122.820 0.067 0.000 1.940 105 A HA -0.095 4.226 4.320 0.002 0.000 0.219 105 A C 2.180 179.765 177.584 0.002 0.000 1.176 105 A CA 2.004 54.044 52.037 0.005 0.000 0.631 105 A CB -0.173 18.795 19.000 -0.054 0.000 0.814 105 A HN 0.221 nan 8.150 nan 0.000 0.446 106 V N -0.540 119.401 119.914 0.045 0.000 2.488 106 V HA -0.182 3.939 4.120 0.002 0.000 0.246 106 V C 2.519 178.754 176.094 0.235 0.000 1.046 106 V CA 1.851 64.202 62.300 0.085 0.000 1.053 106 V CB -0.804 31.073 31.823 0.091 0.000 0.679 106 V HN 0.500 nan 8.190 nan 0.000 0.458 107 R N 0.095 120.710 120.500 0.191 0.000 2.097 107 R HA -0.139 4.202 4.340 0.002 0.000 0.236 107 R C 2.241 178.606 176.300 0.109 0.000 1.135 107 R CA 2.037 58.242 56.100 0.174 0.000 0.934 107 R CB -0.452 29.925 30.300 0.129 0.000 0.846 107 R HN 0.407 nan 8.270 nan 0.000 0.431 108 I N -0.289 120.325 120.570 0.072 0.000 2.394 108 I HA -0.130 4.041 4.170 0.002 0.000 0.251 108 I C 2.364 178.489 176.117 0.013 0.000 1.136 108 I CA 1.162 62.481 61.300 0.032 0.000 1.425 108 I CB -0.407 37.606 38.000 0.022 0.000 1.079 108 I HN 0.360 nan 8.210 nan 0.000 0.425 109 G N 0.119 108.931 108.800 0.021 0.000 2.471 109 G HA2 -0.238 3.724 3.960 0.002 0.000 0.219 109 G HA3 -0.238 3.724 3.960 0.002 0.000 0.219 109 G C 1.543 176.477 174.900 0.058 0.000 1.125 109 G CA 0.219 45.317 45.100 -0.003 0.000 0.775 109 G HN 0.307 nan 8.290 nan 0.000 0.548 110 E N 0.864 121.123 120.200 0.100 0.000 2.219 110 E HA -0.179 4.172 4.350 0.002 0.000 0.198 110 E C 0.510 177.051 176.600 -0.098 0.000 0.998 110 E CA 1.317 57.660 56.400 -0.095 0.000 0.818 110 E CB -0.004 29.461 29.700 -0.391 0.000 0.741 110 E HN 0.435 nan 8.360 nan 0.000 0.477 111 D N -0.558 119.807 120.400 -0.058 0.000 2.914 111 D HA 0.190 4.831 4.640 0.002 0.000 0.349 111 D C -1.336 174.946 176.300 -0.029 0.000 1.540 111 D CA -0.178 53.790 54.000 -0.053 0.000 0.778 111 D CB 0.392 41.148 40.800 -0.074 0.000 1.213 111 D HN -0.149 nan 8.370 nan 0.000 0.451 112 S N -0.711 114.974 115.700 -0.025 0.000 2.651 112 S HA 0.363 4.834 4.470 0.002 0.000 0.279 112 S C -1.455 173.122 174.600 -0.038 0.000 1.148 112 S CA -0.915 57.276 58.200 -0.015 0.000 0.837 112 S CB 1.650 64.838 63.200 -0.018 0.000 1.138 112 S HN 0.024 nan 8.310 nan 0.000 0.478 113 D N 2.306 122.683 120.400 -0.038 0.000 2.494 113 D HA 0.317 4.958 4.640 0.002 0.000 0.217 113 D C -0.730 175.440 176.300 -0.218 0.000 1.153 113 D CA 0.089 54.013 54.000 -0.126 0.000 0.954 113 D CB 0.540 41.249 40.800 -0.152 0.000 1.034 113 D HN 0.074 nan 8.370 nan 0.000 0.518 114 V N 2.742 122.538 119.914 -0.195 0.000 2.427 114 V HA 0.281 4.402 4.120 0.002 0.000 0.286 114 V C 0.672 176.606 176.094 -0.267 0.000 1.034 114 V CA -0.814 61.338 62.300 -0.246 0.000 0.893 114 V CB 1.643 33.345 31.823 -0.202 0.000 0.982 114 V HN 0.276 nan 8.190 nan 0.000 0.452 115 L N 4.304 125.341 121.223 -0.309 0.000 2.436 115 L HA 0.384 4.725 4.340 0.002 0.000 0.265 115 L C 0.021 176.734 176.870 -0.261 0.000 1.168 115 L CA -0.412 54.267 54.840 -0.268 0.000 0.815 115 L CB 1.062 42.959 42.059 -0.269 0.000 1.109 115 L HN 0.326 nan 8.230 nan 0.000 0.462 116 V N 1.536 121.327 119.914 -0.205 0.000 2.488 116 V HA 0.293 4.414 4.120 0.002 0.000 0.277 116 V C 0.579 176.595 176.094 -0.131 0.000 1.046 116 V CA -0.012 62.179 62.300 -0.181 0.000 0.986 116 V CB 0.942 32.687 31.823 -0.129 0.000 0.989 116 V HN 1.029 nan 8.190 nan 0.000 0.475 117 T N 3.803 118.285 114.554 -0.121 0.000 2.676 117 T HA 0.844 5.195 4.350 0.002 0.000 0.269 117 T C -0.354 174.320 174.700 -0.043 0.000 0.952 117 T CA -0.913 61.142 62.100 -0.075 0.000 1.040 117 T CB 2.458 71.264 68.868 -0.103 0.000 1.352 117 T HN 0.568 nan 8.240 nan 0.000 0.554 118 R N -1.025 119.461 120.500 -0.024 0.000 2.979 118 R HA 0.302 4.644 4.340 0.002 0.000 0.286 118 R C -1.456 174.838 176.300 -0.009 0.000 0.972 118 R CA -0.698 55.377 56.100 -0.041 0.000 0.828 118 R CB 0.463 30.714 30.300 -0.082 0.000 1.368 118 R HN 0.865 nan 8.270 nan 0.000 0.511 119 E N 0.167 120.337 120.200 -0.051 0.000 2.252 119 E HA -0.154 4.197 4.350 0.002 0.000 0.218 119 E C -2.478 174.200 176.600 0.130 0.000 1.253 119 E CA 0.737 57.160 56.400 0.038 0.000 0.705 119 E CB -1.046 28.700 29.700 0.076 0.000 1.172 119 E HN 0.245 nan 8.360 nan 0.000 0.369 120 P HA 0.188 nan 4.420 nan 0.000 0.274 120 P C -0.536 176.540 177.300 -0.374 0.000 1.237 120 P CA -0.032 62.986 63.100 -0.137 0.000 0.793 120 P CB 0.644 32.217 31.700 -0.211 0.000 0.977 121 Y N -1.410 118.507 120.300 -0.639 0.000 2.958 121 Y HA 0.744 5.295 4.550 0.002 0.000 0.315 121 Y C -1.651 173.918 175.900 -0.551 0.000 1.541 121 Y CA -1.318 56.191 58.100 -0.985 0.000 1.087 121 Y CB 0.268 38.464 38.460 -0.440 0.000 1.593 121 Y HN 0.124 nan 8.280 nan 0.000 0.446 122 V N 0.845 120.654 119.914 -0.175 0.000 2.733 122 V HA 0.690 4.811 4.120 0.002 0.000 0.306 122 V C -0.932 175.065 176.094 -0.161 0.000 1.084 122 V CA -0.428 61.691 62.300 -0.302 0.000 0.905 122 V CB 1.496 32.797 31.823 -0.870 0.000 1.010 122 V HN 0.879 nan 8.190 nan 0.000 0.424 123 S N 2.408 118.110 115.700 0.003 0.000 2.564 123 S HA 0.762 5.233 4.470 0.002 0.000 0.274 123 S C -1.082 173.623 174.600 0.175 0.000 1.124 123 S CA -0.312 57.938 58.200 0.084 0.000 0.869 123 S CB 1.616 64.750 63.200 -0.109 0.000 1.105 123 S HN 0.831 nan 8.310 nan 0.000 0.472 124 c N 2.588 121.333 118.600 0.242 0.000 2.507 124 c HA 0.689 5.260 4.570 0.002 0.000 0.319 124 c C -0.255 173.889 174.090 0.091 0.000 1.208 124 c CA -0.895 55.566 56.329 0.220 0.000 1.619 124 c CB 1.093 43.817 42.510 0.357 0.000 2.230 124 c HN 0.863 nan 8.230 nan 0.000 0.492 125 D N 1.727 122.047 120.400 -0.134 0.000 2.432 125 D HA 0.328 4.970 4.640 0.002 0.000 0.258 125 D C -1.602 174.251 176.300 -0.745 0.000 1.146 125 D CA -1.672 51.979 54.000 -0.580 0.000 1.015 125 D CB 0.603 41.182 40.800 -0.368 0.000 1.107 125 D HN 0.181 nan 8.370 nan 0.000 0.529 126 P HA -0.099 nan 4.420 nan 0.000 0.218 126 P C 0.003 177.127 177.300 -0.293 0.000 1.148 126 P CA 1.388 63.949 63.100 -0.899 0.000 0.822 126 P CB 0.256 31.424 31.700 -0.887 0.000 0.784 127 D N -2.557 117.696 120.400 -0.244 0.000 2.473 127 D HA 0.033 4.674 4.640 0.002 0.000 0.230 127 D C 0.191 176.444 176.300 -0.077 0.000 1.097 127 D CA -0.034 53.898 54.000 -0.114 0.000 0.861 127 D CB -0.170 40.567 40.800 -0.106 0.000 1.114 127 D HN 0.256 nan 8.370 nan 0.000 0.500 128 E N -0.786 119.357 120.200 -0.095 0.000 2.343 128 E HA 0.554 4.905 4.350 0.002 0.000 0.278 128 E C -1.341 175.244 176.600 -0.024 0.000 0.910 128 E CA -1.053 55.315 56.400 -0.053 0.000 0.757 128 E CB 1.361 31.015 29.700 -0.078 0.000 1.218 128 E HN -0.045 nan 8.360 nan 0.000 0.435 129 c N 1.892 120.504 118.600 0.021 0.000 2.388 129 c HA 0.603 5.174 4.570 0.002 0.000 0.362 129 c C 0.066 174.108 174.090 -0.079 0.000 1.266 129 c CA -0.446 55.918 56.329 0.060 0.000 2.028 129 c CB -0.234 42.404 42.510 0.213 0.000 2.440 129 c HN 0.642 nan 8.230 nan 0.000 0.547 130 R N 1.183 121.622 120.500 -0.102 0.000 2.854 130 R HA 0.628 4.970 4.340 0.002 0.000 0.271 130 R C -1.227 174.864 176.300 -0.348 0.000 0.994 130 R CA -0.651 55.258 56.100 -0.318 0.000 0.945 130 R CB 1.372 31.459 30.300 -0.355 0.000 1.194 130 R HN 0.448 nan 8.270 nan 0.000 0.476 131 F N 1.138 120.565 119.950 -0.871 0.000 2.377 131 F HA 0.437 4.965 4.527 0.002 0.000 0.328 131 F C -0.166 174.658 175.800 -1.627 0.000 1.094 131 F CA -0.839 56.455 58.000 -1.177 0.000 1.093 131 F CB 0.700 38.752 39.000 -1.581 0.000 1.214 131 F HN 0.314 nan 8.300 nan 0.000 0.518 132 Y N -0.054 119.619 120.300 -1.046 0.000 2.562 132 Y HA 0.720 5.271 4.550 0.002 0.000 0.345 132 Y C -0.246 175.359 175.900 -0.492 0.000 1.045 132 Y CA -1.256 56.362 58.100 -0.802 0.000 1.028 132 Y CB 1.962 39.698 38.460 -1.206 0.000 1.297 132 Y HN 0.707 nan 8.280 nan 0.000 0.463 133 A N 1.029 123.871 122.820 0.037 0.000 2.544 133 A HA 0.664 4.985 4.320 0.002 0.000 0.291 133 A C -2.629 175.026 177.584 0.119 0.000 1.055 133 A CA -0.665 51.447 52.037 0.124 0.000 0.651 133 A CB 1.005 20.169 19.000 0.274 0.000 1.296 133 A HN 0.488 nan 8.150 nan 0.000 0.431 134 L N 1.520 122.802 121.223 0.100 0.000 2.255 134 L HA 0.568 4.909 4.340 0.002 0.000 0.289 134 L C 0.972 177.869 176.870 0.044 0.000 1.046 134 L CA 0.280 55.170 54.840 0.083 0.000 0.816 134 L CB 1.036 43.162 42.059 0.112 0.000 1.197 134 L HN 0.815 nan 8.230 nan 0.000 0.427 135 S N 2.251 117.965 115.700 0.022 0.000 2.584 135 S HA 0.119 4.591 4.470 0.002 0.000 0.270 135 S C 0.761 175.371 174.600 0.016 0.000 1.346 135 S CA -0.083 58.107 58.200 -0.016 0.000 1.018 135 S CB 0.617 63.796 63.200 -0.035 0.000 0.899 135 S HN 0.666 nan 8.310 nan 0.000 0.542 136 Q N 1.328 121.131 119.800 0.005 0.000 2.217 136 Q HA 0.207 4.548 4.340 0.002 0.000 0.217 136 Q C 1.046 177.080 176.000 0.056 0.000 0.844 136 Q CA 0.682 56.514 55.803 0.049 0.000 0.957 136 Q CB 0.740 29.500 28.738 0.035 0.000 1.127 136 Q HN 1.178 nan 8.270 nan 0.000 0.503 137 G N 1.804 110.609 108.800 0.008 0.000 2.182 137 G HA2 -0.221 3.740 3.960 0.002 0.000 0.248 137 G HA3 -0.221 3.740 3.960 0.002 0.000 0.248 137 G C 0.004 174.865 174.900 -0.065 0.000 1.042 137 G CA 0.726 45.819 45.100 -0.011 0.000 0.775 137 G HN 0.270 nan 8.290 nan 0.000 0.501 138 T N -1.041 113.473 114.554 -0.066 0.000 2.830 138 T HA 0.657 5.008 4.350 0.002 0.000 0.322 138 T C -0.036 174.604 174.700 -0.099 0.000 1.501 138 T CA -0.137 61.929 62.100 -0.056 0.000 1.036 138 T CB 1.635 70.507 68.868 0.007 0.000 1.379 138 T HN 1.014 nan 8.240 nan 0.000 0.493 139 T N -0.564 113.930 114.554 -0.099 0.000 2.899 139 T HA 0.546 4.897 4.350 0.002 0.000 0.284 139 T C 1.691 176.289 174.700 -0.171 0.000 1.004 139 T CA -0.997 61.015 62.100 -0.145 0.000 1.043 139 T CB 0.406 69.195 68.868 -0.131 0.000 1.013 139 T HN 0.552 nan 8.240 nan 0.000 0.518 140 I N -0.353 120.063 120.570 -0.256 0.000 2.264 140 I HA -0.149 4.022 4.170 0.002 0.000 0.248 140 I C 2.691 178.634 176.117 -0.291 0.000 1.111 140 I CA 1.328 62.371 61.300 -0.429 0.000 1.382 140 I CB -0.366 37.302 38.000 -0.555 0.000 1.060 140 I HN 0.522 nan 8.210 nan 0.000 0.418 141 R N 1.117 121.552 120.500 -0.109 0.000 2.317 141 R HA 0.182 4.523 4.340 0.002 0.000 0.208 141 R C 0.779 177.083 176.300 0.006 0.000 0.914 141 R CA 0.006 56.109 56.100 0.004 0.000 1.060 141 R CB -0.033 30.285 30.300 0.029 0.000 1.015 141 R HN 0.293 nan 8.270 nan 0.000 0.498 142 G N -0.167 108.622 108.800 -0.018 0.000 2.539 142 G HA2 0.044 4.006 3.960 0.002 0.000 0.258 142 G HA3 0.044 4.006 3.960 0.002 0.000 0.258 142 G C 0.006 174.905 174.900 -0.002 0.000 1.202 142 G CA -0.502 44.600 45.100 0.003 0.000 0.851 142 G HN 0.209 nan 8.290 nan 0.000 0.556 143 K N -0.369 119.987 120.400 -0.073 0.000 2.209 143 K HA -0.086 4.235 4.320 0.002 0.000 0.204 143 K C 1.640 178.150 176.600 -0.149 0.000 1.048 143 K CA 0.884 57.089 56.287 -0.137 0.000 0.940 143 K CB -0.035 32.318 32.500 -0.245 0.000 0.729 143 K HN 0.547 nan 8.250 nan 0.000 0.451 144 H N -0.045 119.014 119.070 -0.018 0.000 2.563 144 H HA 0.013 4.570 4.556 0.002 0.000 0.272 144 H C 1.888 177.227 175.328 0.017 0.000 1.005 144 H CA 1.023 57.056 56.048 -0.024 0.000 1.171 144 H CB 0.101 29.823 29.762 -0.067 0.000 1.351 144 H HN 0.239 nan 8.280 nan 0.000 0.602 145 S N 0.154 115.926 115.700 0.120 0.000 2.522 145 S HA -0.102 4.370 4.470 0.002 0.000 0.227 145 S C 1.074 175.816 174.600 0.236 0.000 0.986 145 S CA -0.217 58.067 58.200 0.140 0.000 0.929 145 S CB -0.161 63.086 63.200 0.079 0.000 0.769 145 S HN 0.184 nan 8.310 nan 0.000 0.529 146 N N 1.984 120.804 118.700 0.200 0.000 2.431 146 N HA 0.366 5.107 4.740 0.002 0.000 0.265 146 N C 0.957 176.593 175.510 0.211 0.000 1.184 146 N CA 1.189 54.374 53.050 0.226 0.000 0.943 146 N CB 0.242 38.765 38.487 0.059 0.000 1.080 146 N HN 0.475 nan 8.380 nan 0.000 0.477 147 G N 2.108 111.069 108.800 0.268 0.000 2.184 147 G HA2 -0.263 3.698 3.960 0.002 0.000 0.206 147 G HA3 -0.263 3.698 3.960 0.002 0.000 0.206 147 G C 0.618 175.680 174.900 0.270 0.000 0.995 147 G CA 0.368 45.642 45.100 0.290 0.000 0.651 147 G HN 0.717 nan 8.290 nan 0.000 0.511 148 T N -0.687 113.982 114.554 0.192 0.000 3.400 148 T HA 0.370 4.721 4.350 0.002 0.000 0.254 148 T C 1.913 176.638 174.700 0.042 0.000 1.153 148 T CA 0.666 62.848 62.100 0.136 0.000 1.012 148 T CB 0.170 69.118 68.868 0.134 0.000 0.994 148 T HN 0.489 nan 8.240 nan 0.000 0.555 149 I N 0.368 120.899 120.570 -0.066 0.000 2.876 149 I HA 0.021 4.192 4.170 0.002 0.000 0.264 149 I C 0.456 176.410 176.117 -0.271 0.000 1.204 149 I CA 0.186 61.366 61.300 -0.200 0.000 1.485 149 I CB 0.010 37.835 38.000 -0.291 0.000 1.103 149 I HN 0.318 nan 8.210 nan 0.000 0.446 150 H N 1.523 120.597 119.070 0.007 0.000 2.732 150 H HA 0.034 4.591 4.556 0.002 0.000 0.351 150 H C 0.222 175.532 175.328 -0.031 0.000 1.090 150 H CA 0.127 56.165 56.048 -0.017 0.000 1.431 150 H CB 1.111 30.870 29.762 -0.004 0.000 1.447 150 H HN 0.193 nan 8.280 nan 0.000 0.582 151 D N 2.120 122.533 120.400 0.023 0.000 2.305 151 D HA 0.017 4.658 4.640 0.002 0.000 0.206 151 D C 0.269 176.525 176.300 -0.073 0.000 0.974 151 D CA 0.898 54.880 54.000 -0.031 0.000 0.871 151 D CB 0.831 41.592 40.800 -0.066 0.000 0.947 151 D HN 0.453 nan 8.370 nan 0.000 0.516 152 R N -0.341 120.052 120.500 -0.178 0.000 2.621 152 R HA 0.519 4.861 4.340 0.002 0.000 0.284 152 R C -0.660 175.504 176.300 -0.227 0.000 0.998 152 R CA -0.488 55.365 56.100 -0.412 0.000 0.895 152 R CB 2.523 32.180 30.300 -1.072 0.000 1.195 152 R HN -0.027 nan 8.270 nan 0.000 0.450 153 S N 0.835 116.490 115.700 -0.074 0.000 2.643 153 S HA 0.088 4.559 4.470 0.002 0.000 0.266 153 S C -0.332 174.170 174.600 -0.163 0.000 1.130 153 S CA -0.942 57.180 58.200 -0.130 0.000 0.817 153 S CB 1.400 64.552 63.200 -0.079 0.000 1.107 153 S HN 0.527 nan 8.310 nan 0.000 0.471 154 Q N -0.433 119.020 119.800 -0.578 0.000 2.482 154 Q HA 0.270 4.611 4.340 0.002 0.000 0.209 154 Q C 0.025 175.739 176.000 -0.477 0.000 0.961 154 Q CA 0.945 56.427 55.803 -0.536 0.000 0.945 154 Q CB -0.377 28.009 28.738 -0.587 0.000 1.012 154 Q HN 0.710 nan 8.270 nan 0.000 0.515 155 Y N -0.631 119.704 120.300 0.058 0.000 2.458 155 Y HA 0.269 4.820 4.550 0.002 0.000 0.256 155 Y C 0.336 176.249 175.900 0.022 0.000 1.159 155 Y CA -0.465 57.647 58.100 0.020 0.000 1.261 155 Y CB 0.216 38.672 38.460 -0.006 0.000 1.119 155 Y HN -0.119 nan 8.280 nan 0.000 0.524 156 R N 1.092 121.660 120.500 0.113 0.000 2.500 156 R HA 0.746 5.088 4.340 0.002 0.000 0.275 156 R C -0.412 175.922 176.300 0.057 0.000 1.051 156 R CA -0.301 55.858 56.100 0.099 0.000 1.088 156 R CB 1.109 31.494 30.300 0.143 0.000 1.063 156 R HN 0.143 nan 8.270 nan 0.000 0.511 157 A N 1.785 124.624 122.820 0.031 0.000 2.594 157 A HA 0.378 4.699 4.320 0.002 0.000 0.295 157 A C -1.634 175.949 177.584 -0.002 0.000 1.071 157 A CA -0.775 51.257 52.037 -0.008 0.000 0.685 157 A CB 1.440 20.423 19.000 -0.028 0.000 1.285 157 A HN 0.520 nan 8.150 nan 0.000 0.405 158 L N 2.394 123.604 121.223 -0.021 0.000 2.319 158 L HA 0.720 5.061 4.340 0.002 0.000 0.280 158 L C -0.354 176.510 176.870 -0.010 0.000 1.099 158 L CA 0.111 54.959 54.840 0.013 0.000 0.828 158 L CB 0.085 42.156 42.059 0.021 0.000 1.150 158 L HN 0.574 nan 8.230 nan 0.000 0.442 159 I N 1.895 122.482 120.570 0.028 0.000 2.689 159 I HA 0.846 5.018 4.170 0.002 0.000 0.299 159 I C -0.436 175.663 176.117 -0.031 0.000 1.059 159 I CA -0.578 60.730 61.300 0.013 0.000 1.055 159 I CB 2.224 40.248 38.000 0.040 0.000 1.243 159 I HN 0.628 nan 8.210 nan 0.000 0.425 160 S N 2.711 118.301 115.700 -0.183 0.000 2.599 160 S HA 0.889 5.360 4.470 0.002 0.000 0.294 160 S C -1.271 173.229 174.600 -0.166 0.000 1.094 160 S CA -0.628 57.224 58.200 -0.581 0.000 0.931 160 S CB 1.484 64.024 63.200 -1.099 0.000 1.093 160 S HN 1.023 nan 8.310 nan 0.000 0.488 161 W N -1.326 119.742 121.300 -0.387 0.000 3.074 161 W HA 0.722 5.383 4.660 0.002 0.000 0.332 161 W C -3.536 172.832 176.519 -0.251 0.000 1.253 161 W CA -2.353 54.846 57.345 -0.244 0.000 1.180 161 W CB -0.446 28.918 29.460 -0.161 0.000 1.445 161 W HN 0.484 nan 8.180 nan 0.000 0.573 162 P HA -0.018 nan 4.420 nan 0.000 0.265 162 P C -0.224 176.806 177.300 -0.450 0.000 1.187 162 P CA 0.029 62.985 63.100 -0.240 0.000 0.766 162 P CB 0.437 32.069 31.700 -0.114 0.000 0.820 163 L N 3.474 124.348 121.223 -0.581 0.000 2.654 163 L HA 0.004 4.345 4.340 0.002 0.000 0.271 163 L C 0.586 177.057 176.870 -0.664 0.000 1.169 163 L CA 1.308 55.603 54.840 -0.907 0.000 0.947 163 L CB -1.132 40.547 42.059 -0.635 0.000 1.232 163 L HN 0.531 nan 8.230 nan 0.000 0.486 164 S N 1.434 116.585 115.700 -0.915 0.000 2.931 164 S HA -0.165 4.307 4.470 0.002 0.000 0.271 164 S C 0.642 175.253 174.600 0.019 0.000 1.309 164 S CA 1.010 59.043 58.200 -0.278 0.000 1.181 164 S CB -1.427 61.648 63.200 -0.210 0.000 1.435 164 S HN 0.806 nan 8.310 nan 0.000 0.670 165 S N 2.155 117.897 115.700 0.069 0.000 2.669 165 S HA 0.613 5.084 4.470 0.002 0.000 0.270 165 S C -2.384 172.408 174.600 0.319 0.000 1.225 165 S CA -0.980 57.320 58.200 0.166 0.000 0.991 165 S CB 0.797 64.085 63.200 0.146 0.000 0.987 165 S HN 0.181 nan 8.310 nan 0.000 0.552 166 P HA 0.307 nan 4.420 nan 0.000 0.281 166 P C -2.718 174.171 177.300 -0.684 0.000 1.249 166 P CA -2.102 60.895 63.100 -0.172 0.000 0.810 166 P CB -0.126 31.495 31.700 -0.132 0.000 1.008 167 P HA 0.033 nan 4.420 nan 0.000 0.266 167 P C -0.093 176.833 177.300 -0.622 0.000 1.419 167 P CA 0.558 62.874 63.100 -1.307 0.000 1.112 167 P CB -0.054 30.669 31.700 -1.628 0.000 1.438 168 T N 2.748 117.043 114.554 -0.432 0.000 4.030 168 T HA 0.056 4.407 4.350 0.002 0.000 0.282 168 T C 0.537 175.022 174.700 -0.358 0.000 1.102 168 T CA 0.115 62.021 62.100 -0.322 0.000 1.138 168 T CB -0.595 68.160 68.868 -0.189 0.000 2.308 168 T HN 0.227 nan 8.240 nan 0.000 0.456 169 Y N 1.414 121.673 120.300 -0.069 0.000 4.329 169 Y HA -0.345 4.206 4.550 0.002 0.000 0.278 169 Y C 1.604 177.476 175.900 -0.046 0.000 0.982 169 Y CA 1.680 59.748 58.100 -0.052 0.000 2.197 169 Y CB -2.083 36.349 38.460 -0.047 0.000 1.292 169 Y HN 0.688 nan 8.280 nan 0.000 0.559 170 N N -1.461 117.256 118.700 0.028 0.000 2.205 170 N HA 0.151 4.892 4.740 0.002 0.000 0.201 170 N C -0.062 175.459 175.510 0.018 0.000 1.128 170 N CA 0.347 53.412 53.050 0.024 0.000 0.867 170 N CB 0.322 38.825 38.487 0.027 0.000 0.996 170 N HN 0.088 nan 8.380 nan 0.000 0.503 171 S N 0.548 116.239 115.700 -0.015 0.000 2.616 171 S HA 0.302 4.774 4.470 0.002 0.000 0.277 171 S C -0.520 174.067 174.600 -0.021 0.000 1.234 171 S CA -0.719 57.481 58.200 0.000 0.000 1.028 171 S CB 1.619 64.779 63.200 -0.066 0.000 0.988 171 S HN 0.264 nan 8.310 nan 0.000 0.522 172 R N 1.664 122.145 120.500 -0.030 0.000 2.513 172 R HA 0.470 4.811 4.340 0.002 0.000 0.301 172 R C -1.781 174.476 176.300 -0.072 0.000 0.968 172 R CA -0.421 55.645 56.100 -0.056 0.000 0.872 172 R CB 1.153 31.409 30.300 -0.072 0.000 1.177 172 R HN 0.473 nan 8.270 nan 0.000 0.444 173 V N 5.082 124.946 119.914 -0.082 0.000 2.406 173 V HA 0.113 4.234 4.120 0.002 0.000 0.272 173 V C 0.857 176.846 176.094 -0.175 0.000 1.043 173 V CA -0.215 62.020 62.300 -0.108 0.000 0.915 173 V CB 1.509 33.273 31.823 -0.098 0.000 0.988 173 V HN 0.802 nan 8.190 nan 0.000 0.466 174 E N 2.679 122.761 120.200 -0.197 0.000 2.140 174 E HA 0.071 4.422 4.350 0.002 0.000 0.191 174 E C 0.475 176.694 176.600 -0.634 0.000 0.973 174 E CA 0.949 57.172 56.400 -0.294 0.000 0.829 174 E CB 0.384 30.005 29.700 -0.132 0.000 0.781 174 E HN 0.908 nan 8.360 nan 0.000 0.466 175 c N -1.044 117.250 118.600 -0.511 0.000 3.231 175 c HA 0.501 5.072 4.570 0.002 0.000 0.343 175 c C -0.825 173.115 174.090 -0.251 0.000 1.349 175 c CA -1.384 54.585 56.329 -0.599 0.000 1.209 175 c CB 0.506 42.602 42.510 -0.690 0.000 1.475 175 c HN 0.006 nan 8.230 nan 0.000 0.460 176 I N 2.488 122.978 120.570 -0.132 0.000 2.342 176 I HA 0.752 4.923 4.170 0.002 0.000 0.291 176 I C 0.829 176.881 176.117 -0.108 0.000 1.010 176 I CA 1.048 62.301 61.300 -0.078 0.000 1.308 176 I CB 0.455 38.438 38.000 -0.028 0.000 1.400 176 I HN 1.381 nan 8.210 nan 0.000 0.488 177 G N 6.675 115.408 108.800 -0.111 0.000 2.358 177 G HA2 0.134 4.095 3.960 0.002 0.000 0.301 177 G HA3 0.134 4.095 3.960 0.002 0.000 0.301 177 G C -0.661 174.172 174.900 -0.112 0.000 1.539 177 G CA -0.777 44.172 45.100 -0.250 0.000 0.893 177 G HN 0.639 nan 8.290 nan 0.000 0.636 178 W N 0.509 121.812 121.300 0.004 0.000 3.223 178 W HA 0.592 5.253 4.660 0.002 0.000 0.389 178 W C 0.095 176.631 176.519 0.029 0.000 1.118 178 W CA 0.010 57.362 57.345 0.011 0.000 1.902 178 W CB 0.217 29.675 29.460 -0.004 0.000 1.094 178 W HN 0.754 nan 8.180 nan 0.000 0.666 179 S N 1.502 117.325 115.700 0.205 0.000 2.533 179 S HA 0.599 5.071 4.470 0.002 0.000 0.271 179 S C -0.588 174.040 174.600 0.048 0.000 1.143 179 S CA -0.074 58.234 58.200 0.181 0.000 0.891 179 S CB 1.582 64.924 63.200 0.237 0.000 1.105 179 S HN 0.246 nan 8.310 nan 0.000 0.468 180 S N 1.983 117.715 115.700 0.052 0.000 2.672 180 S HA 0.888 5.359 4.470 0.002 0.000 0.271 180 S C -0.688 173.879 174.600 -0.055 0.000 1.171 180 S CA -0.420 57.792 58.200 0.019 0.000 0.817 180 S CB 1.445 64.702 63.200 0.094 0.000 1.150 180 S HN 1.104 nan 8.310 nan 0.000 0.478 181 T N -0.437 114.073 114.554 -0.074 0.000 2.775 181 T HA 0.727 5.079 4.350 0.002 0.000 0.320 181 T C -2.005 172.655 174.700 -0.067 0.000 1.597 181 T CA 0.169 62.164 62.100 -0.175 0.000 1.022 181 T CB 1.264 69.992 68.868 -0.233 0.000 1.485 181 T HN 1.784 nan 8.240 nan 0.000 0.494 182 S N 0.598 116.248 115.700 -0.083 0.000 2.583 182 S HA 0.613 5.085 4.470 0.002 0.000 0.294 182 S C -1.181 173.396 174.600 -0.038 0.000 1.121 182 S CA -0.274 57.894 58.200 -0.055 0.000 0.910 182 S CB -0.190 62.947 63.200 -0.104 0.000 1.102 182 S HN 1.487 nan 8.310 nan 0.000 0.451 183 c N 3.269 121.884 118.600 0.025 0.000 3.173 183 c HA 0.781 5.352 4.570 0.002 0.000 0.310 183 c C -0.835 173.361 174.090 0.176 0.000 1.306 183 c CA -0.828 55.568 56.329 0.111 0.000 1.426 183 c CB 1.190 43.776 42.510 0.126 0.000 1.800 183 c HN 1.003 nan 8.230 nan 0.000 0.470 184 H N 1.437 120.614 119.070 0.177 0.000 2.467 184 H HA 0.349 4.906 4.556 0.002 0.000 0.326 184 H C -0.081 175.429 175.328 0.303 0.000 1.094 184 H CA 0.368 56.502 56.048 0.143 0.000 1.253 184 H CB 1.929 31.663 29.762 -0.046 0.000 1.439 184 H HN 0.951 nan 8.280 nan 0.000 0.479 185 D N 2.242 122.789 120.400 0.245 0.000 2.339 185 D HA 0.128 4.770 4.640 0.002 0.000 0.217 185 D C 1.434 178.113 176.300 0.633 0.000 1.050 185 D CA 0.691 54.958 54.000 0.445 0.000 0.856 185 D CB 0.535 41.573 40.800 0.397 0.000 0.922 185 D HN 0.841 nan 8.370 nan 0.000 0.518 186 G N 0.169 109.399 108.800 0.716 0.000 2.541 186 G HA2 -0.274 3.687 3.960 0.002 0.000 0.201 186 G HA3 -0.274 3.687 3.960 0.002 0.000 0.201 186 G C 1.199 176.324 174.900 0.375 0.000 1.026 186 G CA 0.131 45.606 45.100 0.626 0.000 0.687 186 G HN 0.340 nan 8.290 nan 0.000 0.492 187 K N -0.492 120.064 120.400 0.260 0.000 2.108 187 K HA 0.396 4.717 4.320 0.002 0.000 0.204 187 K C 0.990 177.566 176.600 -0.040 0.000 1.036 187 K CA 1.392 57.725 56.287 0.077 0.000 0.965 187 K CB 0.369 32.844 32.500 -0.042 0.000 0.804 187 K HN 0.320 nan 8.250 nan 0.000 0.454 188 T N -0.742 113.624 114.554 -0.312 0.000 2.731 188 T HA 0.306 4.657 4.350 0.002 0.000 0.300 188 T C -1.795 172.405 174.700 -0.834 0.000 1.283 188 T CA -0.813 60.905 62.100 -0.637 0.000 1.005 188 T CB 1.604 70.197 68.868 -0.458 0.000 1.420 188 T HN 0.080 nan 8.240 nan 0.000 0.503 189 R N 1.875 122.017 120.500 -0.596 0.000 2.312 189 R HA 0.645 4.987 4.340 0.002 0.000 0.311 189 R C -0.414 175.809 176.300 -0.128 0.000 1.004 189 R CA -0.551 55.383 56.100 -0.275 0.000 0.902 189 R CB 0.928 31.179 30.300 -0.081 0.000 1.073 189 R HN 0.676 nan 8.270 nan 0.000 0.457 190 M N 3.130 122.753 119.600 0.038 0.000 2.336 190 M HA 0.342 4.824 4.480 0.002 0.000 0.342 190 M C -1.290 175.044 176.300 0.056 0.000 1.128 190 M CA -0.219 55.158 55.300 0.128 0.000 1.016 190 M CB 1.904 34.615 32.600 0.184 0.000 1.665 190 M HN 0.621 nan 8.290 nan 0.000 0.445 191 S N 4.918 120.667 115.700 0.082 0.000 2.542 191 S HA 0.741 5.212 4.470 0.002 0.000 0.293 191 S C -0.959 173.675 174.600 0.057 0.000 1.089 191 S CA -0.663 57.558 58.200 0.035 0.000 0.961 191 S CB 1.670 64.861 63.200 -0.016 0.000 1.062 191 S HN 0.706 nan 8.310 nan 0.000 0.483 192 I N 1.855 122.429 120.570 0.008 0.000 2.468 192 I HA 0.384 4.555 4.170 0.002 0.000 0.285 192 I C -0.876 175.248 176.117 0.012 0.000 1.039 192 I CA -0.372 60.948 61.300 0.033 0.000 1.074 192 I CB 1.395 39.385 38.000 -0.016 0.000 1.228 192 I HN 0.504 nan 8.210 nan 0.000 0.436 193 c N 6.338 124.950 118.600 0.020 0.000 2.399 193 c HA 0.665 5.236 4.570 0.002 0.000 0.348 193 c C 0.123 174.144 174.090 -0.116 0.000 1.183 193 c CA -0.637 55.655 56.329 -0.061 0.000 2.023 193 c CB 1.444 43.895 42.510 -0.098 0.000 2.361 193 c HN 0.555 nan 8.230 nan 0.000 0.521 194 I N 2.462 122.862 120.570 -0.284 0.000 2.465 194 I HA 0.531 4.703 4.170 0.002 0.000 0.291 194 I C 0.118 175.625 176.117 -1.016 0.000 1.014 194 I CA 0.407 61.406 61.300 -0.502 0.000 1.093 194 I CB 1.684 39.409 38.000 -0.458 0.000 1.267 194 I HN 0.871 nan 8.210 nan 0.000 0.431 195 S N 3.893 119.101 115.700 -0.821 0.000 2.651 195 S HA 1.029 5.500 4.470 0.002 0.000 0.279 195 S C -0.490 173.954 174.600 -0.259 0.000 1.148 195 S CA -0.401 57.283 58.200 -0.859 0.000 0.837 195 S CB 2.519 65.482 63.200 -0.396 0.000 1.138 195 S HN 1.214 nan 8.310 nan 0.000 0.478 196 G N 0.314 109.233 108.800 0.198 0.000 2.359 196 G HA2 0.371 4.332 3.960 0.002 0.000 0.314 196 G HA3 0.371 4.332 3.960 0.002 0.000 0.314 196 G C -3.562 171.552 174.900 0.356 0.000 1.364 196 G CA -0.490 44.756 45.100 0.243 0.000 0.978 196 G HN 0.739 nan 8.290 nan 0.000 0.615 197 P HA 0.252 nan 4.420 nan 0.000 0.274 197 P C 0.446 177.803 177.300 0.094 0.000 1.256 197 P CA -0.415 62.737 63.100 0.087 0.000 0.795 197 P CB 0.735 32.456 31.700 0.035 0.000 1.038 198 N N 0.756 119.458 118.700 0.003 0.000 2.149 198 N HA -0.141 4.600 4.740 0.002 0.000 0.188 198 N C 1.118 176.627 175.510 -0.002 0.000 1.019 198 N CA 1.233 54.270 53.050 -0.021 0.000 0.857 198 N CB -0.649 37.795 38.487 -0.072 0.000 0.997 198 N HN 0.553 nan 8.380 nan 0.000 0.426 199 N N -0.703 117.994 118.700 -0.004 0.000 2.279 199 N HA 0.053 4.795 4.740 0.002 0.000 0.226 199 N C -0.443 175.063 175.510 -0.006 0.000 1.126 199 N CA 0.087 53.129 53.050 -0.012 0.000 0.846 199 N CB 0.134 38.613 38.487 -0.014 0.000 1.050 199 N HN -0.079 nan 8.380 nan 0.000 0.502 200 N N -0.126 118.580 118.700 0.010 0.000 2.600 200 N HA 0.198 4.939 4.740 0.002 0.000 0.246 200 N C -1.350 174.171 175.510 0.018 0.000 1.454 200 N CA -0.135 52.919 53.050 0.006 0.000 1.120 200 N CB 0.734 39.227 38.487 0.010 0.000 1.478 200 N HN 0.368 nan 8.380 nan 0.000 0.541 201 A N 0.265 123.098 122.820 0.022 0.000 2.252 201 A HA 0.864 5.185 4.320 0.002 0.000 0.305 201 A C 0.040 177.583 177.584 -0.068 0.000 1.097 201 A CA -0.135 51.917 52.037 0.026 0.000 0.849 201 A CB 0.583 19.659 19.000 0.127 0.000 1.142 201 A HN 0.382 nan 8.150 nan 0.000 0.499 202 S N -1.136 114.492 115.700 -0.120 0.000 2.535 202 S HA 0.697 5.168 4.470 0.002 0.000 0.272 202 S C -0.685 173.824 174.600 -0.151 0.000 1.149 202 S CA -0.112 58.013 58.200 -0.124 0.000 0.888 202 S CB 1.136 64.289 63.200 -0.079 0.000 1.110 202 S HN 1.944 nan 8.310 nan 0.000 0.463 203 A N 1.394 124.141 122.820 -0.121 0.000 2.305 203 A HA 0.860 5.181 4.320 0.002 0.000 0.322 203 A C -0.217 177.344 177.584 -0.038 0.000 1.187 203 A CA -0.854 51.140 52.037 -0.072 0.000 0.825 203 A CB 1.090 20.074 19.000 -0.026 0.000 1.164 203 A HN 1.882 nan 8.150 nan 0.000 0.498 204 V N 3.568 123.492 119.914 0.016 0.000 2.588 204 V HA 0.711 4.832 4.120 0.002 0.000 0.304 204 V C -1.248 174.916 176.094 0.116 0.000 1.042 204 V CA -0.717 61.597 62.300 0.024 0.000 0.877 204 V CB 1.327 33.148 31.823 -0.005 0.000 0.996 204 V HN 0.662 nan 8.190 nan 0.000 0.425 205 I N 7.092 127.667 120.570 0.009 0.000 2.304 205 I HA 0.442 4.614 4.170 0.002 0.000 0.291 205 I C -0.689 175.431 176.117 0.006 0.000 1.018 205 I CA 0.168 61.464 61.300 -0.007 0.000 1.260 205 I CB 1.172 39.048 38.000 -0.206 0.000 1.390 205 I HN 0.633 nan 8.210 nan 0.000 0.475 206 W N 7.143 128.422 121.300 -0.036 0.000 2.391 206 W HA 0.474 5.136 4.660 0.002 0.000 0.311 206 W C -0.626 175.936 176.519 0.072 0.000 1.087 206 W CA -0.450 56.902 57.345 0.011 0.000 1.209 206 W CB 0.874 30.330 29.460 -0.007 0.000 1.273 206 W HN 0.305 nan 8.180 nan 0.000 0.482 207 Y N 3.623 123.995 120.300 0.120 0.000 2.442 207 Y HA 0.273 4.825 4.550 0.002 0.000 0.344 207 Y C 0.494 176.445 175.900 0.084 0.000 0.976 207 Y CA -1.532 56.613 58.100 0.076 0.000 1.040 207 Y CB 1.343 39.827 38.460 0.040 0.000 1.228 207 Y HN 0.553 nan 8.280 nan 0.000 0.451 208 N N 4.218 122.688 118.700 -0.383 0.000 2.725 208 N HA -0.259 4.483 4.740 0.002 0.000 0.251 208 N C -0.096 175.411 175.510 -0.005 0.000 1.031 208 N CA 1.520 54.437 53.050 -0.221 0.000 0.720 208 N CB -0.548 37.819 38.487 -0.200 0.000 0.930 208 N HN 0.872 nan 8.380 nan 0.000 0.543 209 R N -2.882 117.675 120.500 0.095 0.000 3.953 209 R HA -0.251 4.091 4.340 0.002 0.000 0.340 209 R C -0.417 176.127 176.300 0.407 0.000 1.195 209 R CA 1.505 57.741 56.100 0.227 0.000 0.929 209 R CB -1.437 28.931 30.300 0.114 0.000 1.402 209 R HN 0.559 nan 8.270 nan 0.000 0.540 210 R N 0.433 121.106 120.500 0.288 0.000 2.670 210 R HA 0.367 4.709 4.340 0.002 0.000 0.289 210 R C -2.481 173.603 176.300 -0.360 0.000 0.965 210 R CA -2.056 54.057 56.100 0.022 0.000 0.899 210 R CB 1.815 32.117 30.300 0.003 0.000 1.173 210 R HN -0.180 nan 8.270 nan 0.000 0.456 211 P HA 0.019 nan 4.420 nan 0.000 0.271 211 P C -0.137 176.902 177.300 -0.434 0.000 1.226 211 P CA 0.038 62.511 63.100 -1.045 0.000 0.765 211 P CB 1.044 32.138 31.700 -1.011 0.000 0.835 212 V N 2.214 121.965 119.914 -0.271 0.000 2.950 212 V HA 0.154 4.275 4.120 0.002 0.000 0.231 212 V C 0.837 176.883 176.094 -0.080 0.000 1.205 212 V CA 1.173 63.403 62.300 -0.116 0.000 1.239 212 V CB -0.160 31.643 31.823 -0.034 0.000 1.050 212 V HN 0.431 nan 8.190 nan 0.000 0.498 213 T N 1.318 115.837 114.554 -0.059 0.000 2.863 213 T HA 0.691 5.042 4.350 0.002 0.000 0.285 213 T C -1.141 173.542 174.700 -0.028 0.000 1.009 213 T CA -0.352 61.747 62.100 -0.002 0.000 0.989 213 T CB 2.122 71.043 68.868 0.087 0.000 1.004 213 T HN 0.299 nan 8.240 nan 0.000 0.455 214 E N 1.532 121.724 120.200 -0.014 0.000 2.288 214 E HA 0.710 5.061 4.350 0.002 0.000 0.268 214 E C -0.969 175.621 176.600 -0.016 0.000 0.885 214 E CA -0.590 55.795 56.400 -0.026 0.000 0.767 214 E CB 1.849 31.527 29.700 -0.037 0.000 1.220 214 E HN 0.447 nan 8.360 nan 0.000 0.427 215 I N 1.429 121.969 120.570 -0.050 0.000 2.608 215 I HA 0.374 4.545 4.170 0.002 0.000 0.295 215 I C -0.304 175.781 176.117 -0.054 0.000 1.049 215 I CA -0.768 60.495 61.300 -0.062 0.000 1.063 215 I CB 1.824 39.706 38.000 -0.196 0.000 1.248 215 I HN 0.386 nan 8.210 nan 0.000 0.424 216 N N 2.231 120.931 118.700 -0.001 0.000 2.459 216 N HA 0.258 5.000 4.740 0.002 0.000 0.288 216 N C -0.513 174.999 175.510 0.002 0.000 1.186 216 N CA -0.358 52.684 53.050 -0.014 0.000 0.917 216 N CB 1.938 40.430 38.487 0.008 0.000 1.219 216 N HN 0.516 nan 8.380 nan 0.000 0.525 217 T N 1.216 115.714 114.554 -0.093 0.000 2.905 217 T HA -0.042 4.309 4.350 0.002 0.000 0.299 217 T C 0.953 175.623 174.700 -0.049 0.000 1.024 217 T CA 0.494 62.467 62.100 -0.212 0.000 1.151 217 T CB -0.063 68.704 68.868 -0.168 0.000 0.987 217 T HN 0.608 nan 8.240 nan 0.000 0.535 218 W N 3.743 124.989 121.300 -0.091 0.000 2.735 218 W HA 0.539 5.200 4.660 0.002 0.000 0.264 218 W C 1.492 177.983 176.519 -0.047 0.000 1.233 218 W CA 0.164 57.460 57.345 -0.081 0.000 1.408 218 W CB -0.064 29.316 29.460 -0.134 0.000 1.038 218 W HN 0.649 nan 8.180 nan 0.000 0.603 219 A N 0.752 123.509 122.820 -0.104 0.000 2.538 219 A HA 0.394 4.715 4.320 0.002 0.000 0.269 219 A C 1.038 178.577 177.584 -0.075 0.000 1.231 219 A CA -0.460 51.566 52.037 -0.018 0.000 0.948 219 A CB -0.459 18.544 19.000 0.006 0.000 1.110 219 A HN 0.222 nan 8.150 nan 0.000 0.529 220 R N 0.016 120.450 120.500 -0.111 0.000 3.502 220 R HA -0.176 4.165 4.340 0.002 0.000 0.266 220 R C -0.390 175.870 176.300 -0.066 0.000 1.077 220 R CA 1.150 57.203 56.100 -0.078 0.000 0.718 220 R CB -2.191 28.089 30.300 -0.034 0.000 1.120 220 R HN 0.649 nan 8.270 nan 0.000 0.457 221 N N 0.501 119.146 118.700 -0.092 0.000 2.629 221 N HA 0.157 4.899 4.740 0.002 0.000 0.277 221 N C -0.370 175.100 175.510 -0.067 0.000 1.188 221 N CA -0.519 52.492 53.050 -0.066 0.000 0.835 221 N CB 0.740 39.195 38.487 -0.052 0.000 1.420 221 N HN 0.192 nan 8.380 nan 0.000 0.542 222 I N 2.165 122.714 120.570 -0.036 0.000 3.672 222 I HA -0.313 3.858 4.170 0.002 0.000 0.126 222 I C 0.078 176.219 176.117 0.040 0.000 1.009 222 I CA 0.257 61.568 61.300 0.018 0.000 2.742 222 I CB -0.625 37.347 38.000 -0.047 0.000 1.271 222 I HN 0.495 nan 8.210 nan 0.000 0.342 223 L N 7.048 128.276 121.223 0.008 0.000 2.562 223 L HA 0.254 4.595 4.340 0.002 0.000 0.271 223 L C 0.555 177.486 176.870 0.102 0.000 1.167 223 L CA 0.670 55.440 54.840 -0.115 0.000 0.917 223 L CB 0.110 41.996 42.059 -0.287 0.000 1.187 223 L HN 0.440 nan 8.230 nan 0.000 0.482 224 R N 2.771 123.340 120.500 0.116 0.000 2.905 224 R HA 0.864 5.205 4.340 0.002 0.000 0.260 224 R C -0.254 176.145 176.300 0.164 0.000 1.086 224 R CA -0.636 55.576 56.100 0.186 0.000 0.978 224 R CB 0.872 31.284 30.300 0.187 0.000 1.215 224 R HN 0.496 nan 8.270 nan 0.000 0.480 225 T N -1.980 112.603 114.554 0.048 0.000 2.550 225 T HA 0.210 4.562 4.350 0.002 0.000 0.256 225 T C 0.216 174.851 174.700 -0.109 0.000 0.866 225 T CA -0.394 61.617 62.100 -0.148 0.000 1.163 225 T CB 0.844 69.434 68.868 -0.463 0.000 1.460 225 T HN 0.536 nan 8.240 nan 0.000 0.498 226 Q N 0.123 119.816 119.800 -0.179 0.000 2.079 226 Q HA 0.016 4.357 4.340 0.002 0.000 0.200 226 Q C -0.286 175.657 176.000 -0.095 0.000 0.974 226 Q CA 1.117 56.836 55.803 -0.140 0.000 0.840 226 Q CB 0.068 28.690 28.738 -0.194 0.000 0.898 226 Q HN 0.604 nan 8.270 nan 0.000 0.430 227 E N 0.019 120.143 120.200 -0.127 0.000 2.553 227 E HA -0.145 4.207 4.350 0.002 0.000 0.264 227 E C -0.696 175.714 176.600 -0.317 0.000 1.068 227 E CA 1.158 57.503 56.400 -0.092 0.000 0.774 227 E CB -2.180 27.609 29.700 0.150 0.000 1.349 227 E HN 0.478 nan 8.360 nan 0.000 0.404 228 S N -2.083 113.214 115.700 -0.671 0.000 2.627 228 S HA 0.396 4.867 4.470 0.002 0.000 0.268 228 S C -0.372 173.795 174.600 -0.721 0.000 1.130 228 S CA -0.660 57.016 58.200 -0.874 0.000 0.819 228 S CB 1.523 64.650 63.200 -0.122 0.000 1.100 228 S HN 0.252 nan 8.310 nan 0.000 0.465 229 E N 0.169 120.101 120.200 -0.446 0.000 2.415 229 E HA 0.425 4.776 4.350 0.002 0.000 0.262 229 E C 0.712 177.252 176.600 -0.100 0.000 1.038 229 E CA -0.648 55.636 56.400 -0.192 0.000 0.921 229 E CB 0.136 29.852 29.700 0.027 0.000 0.950 229 E HN 0.884 nan 8.360 nan 0.000 0.438 230 c N 1.449 120.011 118.600 -0.063 0.000 2.517 230 c HA 0.782 5.353 4.570 0.002 0.000 0.357 230 c C 0.101 174.221 174.090 0.051 0.000 1.485 230 c CA -0.861 55.458 56.329 -0.015 0.000 2.148 230 c CB 0.032 42.533 42.510 -0.014 0.000 2.019 230 c HN 0.595 nan 8.230 nan 0.000 0.576 231 V N -0.266 119.687 119.914 0.066 0.000 2.808 231 V HA 0.518 4.640 4.120 0.002 0.000 0.308 231 V C -0.400 175.760 176.094 0.111 0.000 1.099 231 V CA -0.210 62.141 62.300 0.086 0.000 0.920 231 V CB 1.087 32.938 31.823 0.046 0.000 1.014 231 V HN 1.198 nan 8.190 nan 0.000 0.425 232 c N 3.470 122.156 118.600 0.144 0.000 2.493 232 c HA 0.725 5.296 4.570 0.002 0.000 0.326 232 c C -0.368 173.833 174.090 0.184 0.000 1.200 232 c CA -0.547 55.879 56.329 0.161 0.000 1.739 232 c CB 1.190 43.810 42.510 0.184 0.000 2.300 232 c HN 1.009 nan 8.230 nan 0.000 0.500 233 H N 2.307 121.407 119.070 0.050 0.000 2.689 233 H HA 0.224 4.781 4.556 0.002 0.000 0.346 233 H C 0.015 175.340 175.328 -0.005 0.000 1.037 233 H CA -0.031 56.043 56.048 0.044 0.000 1.234 233 H CB 0.929 30.716 29.762 0.043 0.000 1.572 233 H HN 0.883 nan 8.280 nan 0.000 0.524 234 N N 3.357 121.919 118.700 -0.230 0.000 2.702 234 N HA -0.258 4.483 4.740 0.002 0.000 0.261 234 N C 1.130 176.350 175.510 -0.484 0.000 0.965 234 N CA 2.188 55.126 53.050 -0.186 0.000 0.795 234 N CB -1.114 37.276 38.487 -0.160 0.000 0.909 234 N HN 1.110 nan 8.380 nan 0.000 0.546 235 G N -2.462 105.829 108.800 -0.849 0.000 2.363 235 G HA2 -0.306 3.655 3.960 0.002 0.000 0.238 235 G HA3 -0.306 3.655 3.960 0.002 0.000 0.238 235 G C 0.118 174.795 174.900 -0.371 0.000 1.062 235 G CA 0.192 44.573 45.100 -1.199 0.000 0.629 235 G HN 0.732 nan 8.290 nan 0.000 0.514 236 V N 1.685 121.520 119.914 -0.132 0.000 2.461 236 V HA 0.465 4.586 4.120 0.002 0.000 0.275 236 V C 0.507 176.671 176.094 0.117 0.000 1.047 236 V CA 0.125 62.447 62.300 0.036 0.000 0.955 236 V CB 1.161 33.038 31.823 0.091 0.000 0.988 236 V HN 0.679 nan 8.190 nan 0.000 0.471 237 c N 7.227 125.932 118.600 0.175 0.000 2.437 237 c HA 0.435 5.007 4.570 0.002 0.000 0.307 237 c C -2.502 171.719 174.090 0.218 0.000 1.093 237 c CA -1.863 54.580 56.329 0.190 0.000 1.463 237 c CB 0.438 43.061 42.510 0.187 0.000 1.926 237 c HN 0.625 nan 8.230 nan 0.000 0.420 238 P HA 0.315 nan 4.420 nan 0.000 0.271 238 P C -0.570 176.723 177.300 -0.013 0.000 1.216 238 P CA 0.271 63.325 63.100 -0.076 0.000 0.771 238 P CB 0.762 32.311 31.700 -0.252 0.000 0.864 239 V N 4.139 124.065 119.914 0.020 0.000 2.588 239 V HA 0.269 4.390 4.120 0.002 0.000 0.304 239 V C 0.112 176.172 176.094 -0.057 0.000 1.042 239 V CA -0.878 61.403 62.300 -0.032 0.000 0.877 239 V CB 2.349 34.186 31.823 0.025 0.000 0.996 239 V HN 0.233 nan 8.190 nan 0.000 0.425 240 V N 4.884 124.706 119.914 -0.154 0.000 2.465 240 V HA 0.544 4.666 4.120 0.002 0.000 0.279 240 V C -0.553 175.478 176.094 -0.105 0.000 1.045 240 V CA -0.131 62.132 62.300 -0.062 0.000 0.938 240 V CB 0.919 32.693 31.823 -0.082 0.000 0.986 240 V HN 0.662 nan 8.190 nan 0.000 0.467 241 F N 1.257 121.279 119.950 0.121 0.000 2.588 241 F HA 0.664 5.193 4.527 0.002 0.000 0.314 241 F C 0.339 176.250 175.800 0.185 0.000 1.069 241 F CA -0.539 57.559 58.000 0.164 0.000 0.931 241 F CB 2.521 41.712 39.000 0.318 0.000 1.260 241 F HN 0.323 nan 8.300 nan 0.000 0.465 242 T N 1.112 115.841 114.554 0.292 0.000 2.861 242 T HA 0.416 4.767 4.350 0.002 0.000 0.287 242 T C -1.853 172.872 174.700 0.042 0.000 1.003 242 T CA -0.655 61.542 62.100 0.161 0.000 0.977 242 T CB 1.739 70.625 68.868 0.031 0.000 0.996 242 T HN 0.462 nan 8.240 nan 0.000 0.448 243 D N 0.785 121.172 120.400 -0.022 0.000 2.936 243 D HA 0.644 5.285 4.640 0.002 0.000 0.238 243 D C 0.064 176.302 176.300 -0.103 0.000 1.248 243 D CA 0.317 54.150 54.000 -0.277 0.000 0.903 243 D CB 1.642 41.857 40.800 -0.975 0.000 1.544 243 D HN 0.916 nan 8.370 nan 0.000 0.543 244 G N 1.432 110.185 108.800 -0.078 0.000 2.278 244 G HA2 0.160 4.122 3.960 0.002 0.000 0.265 244 G HA3 0.160 4.122 3.960 0.002 0.000 0.265 244 G C -0.818 174.080 174.900 -0.003 0.000 1.329 244 G CA -0.187 44.896 45.100 -0.029 0.000 1.017 244 G HN 0.555 nan 8.290 nan 0.000 0.472 245 S N -0.259 115.439 115.700 -0.002 0.000 2.572 245 S HA 0.510 4.981 4.470 0.002 0.000 0.279 245 S C 1.348 176.008 174.600 0.101 0.000 1.341 245 S CA 1.036 59.233 58.200 -0.005 0.000 1.043 245 S CB 0.967 64.115 63.200 -0.087 0.000 0.887 245 S HN 2.104 nan 8.310 nan 0.000 0.516 246 A N 3.544 126.401 122.820 0.061 0.000 2.423 246 A HA 0.388 4.709 4.320 0.002 0.000 0.246 246 A C 1.047 178.572 177.584 -0.098 0.000 1.278 246 A CA -0.087 52.017 52.037 0.113 0.000 0.903 246 A CB 0.006 19.062 19.000 0.094 0.000 0.997 246 A HN 0.760 nan 8.150 nan 0.000 0.510 247 T N -0.768 113.663 114.554 -0.206 0.000 3.641 247 T HA 0.478 4.830 4.350 0.002 0.000 0.313 247 T C 0.094 174.453 174.700 -0.569 0.000 0.952 247 T CA 0.564 62.511 62.100 -0.254 0.000 1.004 247 T CB 0.150 68.958 68.868 -0.100 0.000 1.209 247 T HN 0.904 nan 8.240 nan 0.000 0.493 248 G N 1.515 109.777 108.800 -0.898 0.000 2.430 248 G HA2 0.510 4.471 3.960 0.002 0.000 0.300 248 G HA3 0.510 4.471 3.960 0.002 0.000 0.300 248 G C -3.317 170.978 174.900 -1.008 0.000 1.330 248 G CA -0.823 43.493 45.100 -1.306 0.000 0.813 248 G HN -0.133 nan 8.290 nan 0.000 0.487 249 P HA 0.410 nan 4.420 nan 0.000 0.264 249 P C -0.092 177.177 177.300 -0.051 0.000 1.183 249 P CA 0.668 63.633 63.100 -0.224 0.000 0.763 249 P CB 1.103 32.733 31.700 -0.116 0.000 0.807 250 A N 2.895 125.759 122.820 0.073 0.000 2.387 250 A HA 0.536 4.857 4.320 0.002 0.000 0.298 250 A C -0.737 176.903 177.584 0.093 0.000 1.165 250 A CA -0.619 51.457 52.037 0.066 0.000 0.814 250 A CB 1.106 20.129 19.000 0.039 0.000 1.357 250 A HN 0.476 nan 8.150 nan 0.000 0.443 251 E N 0.720 121.002 120.200 0.137 0.000 2.055 251 E HA 0.434 4.786 4.350 0.002 0.000 0.274 251 E C -1.045 175.736 176.600 0.301 0.000 0.949 251 E CA -0.177 56.361 56.400 0.230 0.000 0.775 251 E CB 1.412 31.325 29.700 0.356 0.000 1.097 251 E HN 0.516 nan 8.360 nan 0.000 0.404 252 T N 3.357 118.030 114.554 0.199 0.000 2.824 252 T HA 0.492 4.843 4.350 0.002 0.000 0.280 252 T C -0.145 174.639 174.700 0.141 0.000 0.995 252 T CA -0.654 61.564 62.100 0.196 0.000 1.009 252 T CB 0.950 69.874 68.868 0.093 0.000 0.955 252 T HN 0.277 nan 8.240 nan 0.000 0.452 253 R N 1.698 122.290 120.500 0.154 0.000 2.686 253 R HA 0.605 4.946 4.340 0.002 0.000 0.283 253 R C -1.249 175.112 176.300 0.103 0.000 0.978 253 R CA -0.884 55.231 56.100 0.026 0.000 0.897 253 R CB 1.757 31.853 30.300 -0.339 0.000 1.192 253 R HN 0.415 nan 8.270 nan 0.000 0.457 254 I N 2.931 123.481 120.570 -0.034 0.000 2.328 254 I HA 0.233 4.404 4.170 0.002 0.000 0.287 254 I C -0.920 175.077 176.117 -0.200 0.000 1.012 254 I CA -0.290 60.925 61.300 -0.142 0.000 1.195 254 I CB 0.626 38.395 38.000 -0.385 0.000 1.350 254 I HN 0.395 nan 8.210 nan 0.000 0.464 255 Y N 5.990 126.162 120.300 -0.214 0.000 2.313 255 Y HA 0.398 4.950 4.550 0.002 0.000 0.332 255 Y C -0.598 174.921 175.900 -0.635 0.000 1.071 255 Y CA -0.336 57.561 58.100 -0.338 0.000 1.169 255 Y CB 0.761 38.990 38.460 -0.385 0.000 1.192 255 Y HN 0.360 nan 8.280 nan 0.000 0.487 256 Y N 3.753 123.931 120.300 -0.203 0.000 2.353 256 Y HA 0.409 4.961 4.550 0.002 0.000 0.340 256 Y C -0.862 174.886 175.900 -0.253 0.000 0.972 256 Y CA -0.908 57.108 58.100 -0.141 0.000 1.157 256 Y CB 0.342 38.753 38.460 -0.082 0.000 1.157 256 Y HN 0.376 nan 8.280 nan 0.000 0.495 257 F N 2.596 122.657 119.950 0.186 0.000 2.422 257 F HA 0.576 5.104 4.527 0.002 0.000 0.333 257 F C 0.079 175.901 175.800 0.038 0.000 1.095 257 F CA -1.121 56.949 58.000 0.116 0.000 1.038 257 F CB 1.635 40.692 39.000 0.096 0.000 1.156 257 F HN 0.205 nan 8.300 nan 0.000 0.483 258 K N 2.049 122.550 120.400 0.169 0.000 2.601 258 K HA 0.222 4.543 4.320 0.002 0.000 0.249 258 K C -0.811 175.727 176.600 -0.104 0.000 0.966 258 K CA -0.412 55.875 56.287 0.001 0.000 0.827 258 K CB 0.936 33.416 32.500 -0.033 0.000 1.178 258 K HN 0.793 nan 8.250 nan 0.000 0.437 259 E N 2.331 122.337 120.200 -0.324 0.000 2.297 259 E HA -0.290 4.061 4.350 0.002 0.000 0.228 259 E C 0.504 176.617 176.600 -0.812 0.000 1.213 259 E CA 0.764 56.572 56.400 -0.987 0.000 0.712 259 E CB -1.410 28.002 29.700 -0.481 0.000 1.202 259 E HN 1.168 nan 8.360 nan 0.000 0.376 260 G N 0.172 108.721 108.800 -0.418 0.000 2.241 260 G HA2 -0.377 3.584 3.960 0.002 0.000 0.244 260 G HA3 -0.377 3.584 3.960 0.002 0.000 0.244 260 G C 0.239 175.188 174.900 0.082 0.000 0.998 260 G CA 0.565 45.589 45.100 -0.128 0.000 0.621 260 G HN 0.347 nan 8.290 nan 0.000 0.519 261 K N 0.819 121.290 120.400 0.118 0.000 2.159 261 K HA 0.678 4.999 4.320 0.002 0.000 0.266 261 K C 0.342 177.095 176.600 0.254 0.000 0.975 261 K CA -1.044 55.343 56.287 0.168 0.000 0.865 261 K CB 0.682 33.223 32.500 0.069 0.000 1.087 261 K HN 0.185 nan 8.250 nan 0.000 0.446 262 I N 6.243 126.950 120.570 0.229 0.000 2.533 262 I HA -0.053 4.118 4.170 0.002 0.000 0.284 262 I C 1.127 177.281 176.117 0.062 0.000 1.109 262 I CA -0.046 61.317 61.300 0.106 0.000 1.412 262 I CB 0.651 38.763 38.000 0.186 0.000 1.396 262 I HN 0.681 nan 8.210 nan 0.000 0.543 263 L N 5.933 127.169 121.223 0.022 0.000 2.221 263 L HA 0.172 4.513 4.340 0.002 0.000 0.202 263 L C 0.844 177.696 176.870 -0.029 0.000 1.074 263 L CA 0.753 55.598 54.840 0.007 0.000 0.795 263 L CB -0.011 42.057 42.059 0.016 0.000 0.960 263 L HN 0.637 nan 8.230 nan 0.000 0.458 264 K N -0.640 119.747 120.400 -0.022 0.000 2.672 264 K HA 0.234 4.555 4.320 0.002 0.000 0.295 264 K C -2.256 174.308 176.600 -0.059 0.000 1.042 264 K CA -0.867 55.361 56.287 -0.098 0.000 0.869 264 K CB 1.688 34.105 32.500 -0.139 0.000 1.541 264 K HN 0.078 nan 8.250 nan 0.000 0.396 265 W N 0.823 121.960 121.300 -0.271 0.000 3.137 265 W HA 0.576 5.237 4.660 0.002 0.000 0.324 265 W C -1.634 174.723 176.519 -0.270 0.000 1.253 265 W CA -0.649 56.424 57.345 -0.454 0.000 1.183 265 W CB 0.892 29.605 29.460 -1.245 0.000 1.424 265 W HN 0.672 nan 8.180 nan 0.000 0.566 266 E N 2.044 122.327 120.200 0.138 0.000 2.367 266 E HA 0.465 4.816 4.350 0.002 0.000 0.273 266 E C -2.598 174.170 176.600 0.280 0.000 0.903 266 E CA -2.062 54.407 56.400 0.115 0.000 0.764 266 E CB 3.342 33.144 29.700 0.169 0.000 1.252 266 E HN -0.005 nan 8.360 nan 0.000 0.446 267 P HA 0.057 nan 4.420 nan 0.000 0.276 267 P C -0.247 177.181 177.300 0.214 0.000 1.244 267 P CA -0.553 62.664 63.100 0.195 0.000 0.801 267 P CB 0.916 32.727 31.700 0.185 0.000 1.006 268 L N 1.448 122.769 121.223 0.164 0.000 2.525 268 L HA 0.275 4.616 4.340 0.002 0.000 0.278 268 L C -0.093 176.937 176.870 0.267 0.000 1.218 268 L CA 0.579 55.560 54.840 0.235 0.000 0.878 268 L CB -0.012 42.130 42.059 0.138 0.000 1.127 268 L HN 0.545 nan 8.230 nan 0.000 0.492 269 A N 3.273 126.309 122.820 0.360 0.000 2.515 269 A HA 0.869 5.190 4.320 0.002 0.000 0.296 269 A C -0.076 177.523 177.584 0.026 0.000 1.094 269 A CA 0.220 52.314 52.037 0.094 0.000 0.718 269 A CB 1.649 20.619 19.000 -0.051 0.000 1.307 269 A HN 1.418 nan 8.150 nan 0.000 0.408 270 G N -0.602 108.202 108.800 0.006 0.000 2.396 270 G HA2 0.267 4.228 3.960 0.002 0.000 0.254 270 G HA3 0.267 4.228 3.960 0.002 0.000 0.254 270 G C 0.444 175.372 174.900 0.045 0.000 1.248 270 G CA 0.647 45.749 45.100 0.004 0.000 1.033 270 G HN 2.040 nan 8.290 nan 0.000 0.502 271 T N -1.150 113.438 114.554 0.055 0.000 3.144 271 T HA 0.620 4.971 4.350 0.002 0.000 0.249 271 T C 1.109 175.897 174.700 0.148 0.000 1.089 271 T CA 1.478 63.643 62.100 0.108 0.000 0.989 271 T CB 0.214 69.162 68.868 0.134 0.000 0.992 271 T HN 2.082 nan 8.240 nan 0.000 0.540 272 A N 1.554 124.391 122.820 0.028 0.000 2.454 272 A HA 0.374 4.695 4.320 0.002 0.000 0.260 272 A C 1.266 178.936 177.584 0.144 0.000 1.106 272 A CA -0.506 51.482 52.037 -0.082 0.000 0.780 272 A CB 0.343 19.227 19.000 -0.193 0.000 1.044 272 A HN 0.415 nan 8.150 nan 0.000 0.498 273 K N 0.428 121.014 120.400 0.311 0.000 2.228 273 K HA -0.014 4.307 4.320 0.002 0.000 0.202 273 K C 0.322 177.203 176.600 0.467 0.000 1.051 273 K CA 0.943 57.446 56.287 0.360 0.000 0.960 273 K CB 0.086 32.765 32.500 0.298 0.000 0.743 273 K HN 0.825 nan 8.250 nan 0.000 0.458 274 H N -0.319 118.920 119.070 0.282 0.000 3.099 274 H HA 0.219 4.776 4.556 0.002 0.000 0.342 274 H C -1.675 173.746 175.328 0.155 0.000 1.054 274 H CA -0.553 55.654 56.048 0.264 0.000 1.328 274 H CB 1.102 31.099 29.762 0.391 0.000 1.876 274 H HN -0.146 nan 8.280 nan 0.000 0.495 275 I N 3.374 123.825 120.570 -0.198 0.000 2.474 275 I HA 0.296 4.467 4.170 0.002 0.000 0.294 275 I C -0.250 175.767 176.117 -0.167 0.000 1.005 275 I CA -0.441 60.796 61.300 -0.106 0.000 1.113 275 I CB 1.978 39.941 38.000 -0.061 0.000 1.289 275 I HN 0.655 nan 8.210 nan 0.000 0.436 276 E N 3.755 123.932 120.200 -0.038 0.000 2.352 276 E HA 0.325 4.676 4.350 0.002 0.000 0.280 276 E C -1.128 175.471 176.600 -0.001 0.000 0.930 276 E CA -0.381 56.019 56.400 -0.000 0.000 0.765 276 E CB 1.368 31.125 29.700 0.096 0.000 1.219 276 E HN 0.522 nan 8.360 nan 0.000 0.434 277 E N 1.290 121.486 120.200 -0.007 0.000 2.210 277 E HA -0.239 4.112 4.350 0.002 0.000 0.201 277 E C -0.772 175.800 176.600 -0.047 0.000 1.339 277 E CA 0.456 56.839 56.400 -0.028 0.000 0.699 277 E CB -1.721 27.948 29.700 -0.051 0.000 1.126 277 E HN 0.451 nan 8.360 nan 0.000 0.355 278 c N 1.125 119.694 118.600 -0.052 0.000 2.634 278 c HA 0.165 4.736 4.570 0.002 0.000 0.418 278 c C 1.165 175.232 174.090 -0.038 0.000 1.373 278 c CA -0.201 56.099 56.329 -0.047 0.000 1.756 278 c CB 0.328 42.805 42.510 -0.055 0.000 2.589 278 c HN 0.356 nan 8.230 nan 0.000 0.602 279 S N 1.851 117.548 115.700 -0.004 0.000 2.530 279 S HA 0.559 5.031 4.470 0.002 0.000 0.322 279 S C -0.302 174.328 174.600 0.050 0.000 1.085 279 S CA -0.468 57.748 58.200 0.026 0.000 1.096 279 S CB 0.524 63.762 63.200 0.064 0.000 0.988 279 S HN 0.883 nan 8.310 nan 0.000 0.466 280 c N 3.149 121.780 118.600 0.050 0.000 2.719 280 c HA 0.963 5.534 4.570 0.002 0.000 0.327 280 c C -0.788 173.401 174.090 0.165 0.000 1.238 280 c CA -1.064 55.299 56.329 0.057 0.000 1.727 280 c CB 0.374 42.872 42.510 -0.020 0.000 2.256 280 c HN 0.950 nan 8.230 nan 0.000 0.489 281 Y N -1.183 119.115 120.300 -0.003 0.000 2.689 281 Y HA 0.855 5.407 4.550 0.002 0.000 0.333 281 Y C -0.448 175.472 175.900 0.033 0.000 1.208 281 Y CA -0.928 57.191 58.100 0.033 0.000 1.055 281 Y CB 0.980 39.512 38.460 0.121 0.000 1.304 281 Y HN 1.031 nan 8.280 nan 0.000 0.455 282 G N 0.475 109.300 108.800 0.042 0.000 2.659 282 G HA2 0.669 4.630 3.960 0.002 0.000 0.296 282 G HA3 0.669 4.630 3.960 0.002 0.000 0.296 282 G C -2.056 172.945 174.900 0.169 0.000 1.369 282 G CA -1.065 44.024 45.100 -0.019 0.000 0.937 282 G HN 0.934 nan 8.290 nan 0.000 0.485 283 E N -0.640 119.680 120.200 0.201 0.000 2.392 283 E HA 0.564 4.915 4.350 0.002 0.000 0.279 283 E C -0.231 176.484 176.600 0.191 0.000 0.964 283 E CA -1.250 55.349 56.400 0.331 0.000 0.777 283 E CB 1.029 30.948 29.700 0.364 0.000 1.249 283 E HN 0.546 nan 8.360 nan 0.000 0.449 284 R N 1.496 122.097 120.500 0.169 0.000 2.916 284 R HA -0.136 4.205 4.340 0.002 0.000 0.232 284 R C 0.120 176.449 176.300 0.049 0.000 0.833 284 R CA 0.682 56.840 56.100 0.096 0.000 0.566 284 R CB -2.215 28.124 30.300 0.066 0.000 1.058 284 R HN 1.301 nan 8.270 nan 0.000 0.498 285 A N -0.338 122.511 122.820 0.047 0.000 2.799 285 A HA -0.282 4.039 4.320 0.002 0.000 0.287 285 A C 0.277 177.744 177.584 -0.195 0.000 1.484 285 A CA 1.862 53.809 52.037 -0.151 0.000 0.813 285 A CB -0.910 17.996 19.000 -0.156 0.000 1.009 285 A HN 0.722 nan 8.150 nan 0.000 0.545 286 E N -0.798 119.347 120.200 -0.093 0.000 2.272 286 E HA 0.696 5.047 4.350 0.002 0.000 0.269 286 E C -0.666 175.874 176.600 -0.101 0.000 0.877 286 E CA -0.859 55.490 56.400 -0.085 0.000 0.755 286 E CB 1.144 30.813 29.700 -0.053 0.000 1.192 286 E HN 0.473 nan 8.360 nan 0.000 0.422 287 I N 3.074 123.579 120.570 -0.109 0.000 2.354 287 I HA 0.308 4.479 4.170 0.002 0.000 0.292 287 I C -0.412 175.575 176.117 -0.217 0.000 0.989 287 I CA -0.495 60.711 61.300 -0.158 0.000 1.188 287 I CB 1.980 39.937 38.000 -0.073 0.000 1.342 287 I HN 0.410 nan 8.210 nan 0.000 0.457 288 T N 4.780 119.084 114.554 -0.417 0.000 2.807 288 T HA 0.424 4.775 4.350 0.002 0.000 0.279 288 T C -0.759 173.774 174.700 -0.279 0.000 0.993 288 T CA -0.368 61.505 62.100 -0.378 0.000 0.970 288 T CB 1.144 69.650 68.868 -0.604 0.000 0.950 288 T HN 0.520 nan 8.240 nan 0.000 0.441 289 c N 2.858 121.387 118.600 -0.119 0.000 2.369 289 c HA 0.710 5.282 4.570 0.002 0.000 0.322 289 c C 0.522 174.598 174.090 -0.023 0.000 1.258 289 c CA -0.721 55.577 56.329 -0.051 0.000 1.487 289 c CB 1.037 43.514 42.510 -0.055 0.000 2.165 289 c HN 0.880 nan 8.230 nan 0.000 0.483 290 T N 2.546 117.104 114.554 0.006 0.000 2.779 290 T HA 0.570 4.921 4.350 0.002 0.000 0.280 290 T C -0.080 174.614 174.700 -0.011 0.000 0.987 290 T CA -0.184 61.912 62.100 -0.006 0.000 0.966 290 T CB 0.583 69.448 68.868 -0.005 0.000 0.933 290 T HN 0.819 nan 8.240 nan 0.000 0.442 291 c N 1.895 120.479 118.600 -0.026 0.000 3.157 291 c HA 0.746 5.318 4.570 0.002 0.000 0.368 291 c C 0.028 174.114 174.090 -0.006 0.000 1.623 291 c CA -1.141 55.173 56.329 -0.025 0.000 1.530 291 c CB 1.477 43.965 42.510 -0.035 0.000 2.152 291 c HN 0.853 nan 8.230 nan 0.000 0.456 292 R N 1.380 121.889 120.500 0.014 0.000 2.409 292 R HA 0.292 4.634 4.340 0.002 0.000 0.313 292 R C -1.543 174.837 176.300 0.134 0.000 0.953 292 R CA -0.078 56.053 56.100 0.053 0.000 0.849 292 R CB 0.918 31.231 30.300 0.021 0.000 1.171 292 R HN 0.887 nan 8.270 nan 0.000 0.458 293 D N 3.565 124.076 120.400 0.185 0.000 2.336 293 D HA -0.012 4.629 4.640 0.002 0.000 0.249 293 D C 0.200 176.681 176.300 0.302 0.000 1.213 293 D CA 0.167 54.355 54.000 0.313 0.000 0.870 293 D CB 0.893 41.893 40.800 0.333 0.000 1.076 293 D HN 0.641 nan 8.370 nan 0.000 0.483 294 N N 3.683 122.609 118.700 0.376 0.000 2.300 294 N HA -0.124 4.617 4.740 0.002 0.000 0.179 294 N C 1.369 176.922 175.510 0.073 0.000 1.016 294 N CA 0.248 53.393 53.050 0.158 0.000 0.876 294 N CB -0.044 38.543 38.487 0.167 0.000 0.979 294 N HN 0.521 nan 8.380 nan 0.000 0.432 295 W N 2.195 123.301 121.300 -0.323 0.000 2.329 295 W HA -0.166 4.495 4.660 0.002 0.000 0.324 295 W C 1.702 178.172 176.519 -0.081 0.000 1.222 295 W CA 2.293 59.489 57.345 -0.248 0.000 1.270 295 W CB -0.406 28.852 29.460 -0.337 0.000 1.167 295 W HN 0.275 nan 8.180 nan 0.000 0.467 296 Q N -1.324 118.412 119.800 -0.107 0.000 1.985 296 Q HA 0.297 4.638 4.340 0.002 0.000 0.199 296 Q C 0.203 176.117 176.000 -0.144 0.000 0.776 296 Q CA 0.308 55.968 55.803 -0.238 0.000 0.988 296 Q CB 0.086 28.461 28.738 -0.605 0.000 1.224 296 Q HN 0.150 nan 8.270 nan 0.000 0.432 297 G N 0.176 108.968 108.800 -0.014 0.000 2.416 297 G HA2 0.448 4.410 3.960 0.002 0.000 0.324 297 G HA3 0.448 4.410 3.960 0.002 0.000 0.324 297 G C -0.080 174.870 174.900 0.084 0.000 1.194 297 G CA -0.460 44.654 45.100 0.024 0.000 0.922 297 G HN 0.067 nan 8.290 nan 0.000 0.467 298 S N 1.063 116.819 115.700 0.093 0.000 2.556 298 S HA 0.047 4.519 4.470 0.002 0.000 0.216 298 S C 0.962 175.602 174.600 0.067 0.000 0.970 298 S CA -0.475 57.780 58.200 0.092 0.000 0.912 298 S CB -0.144 63.123 63.200 0.112 0.000 0.790 298 S HN 0.824 nan 8.310 nan 0.000 0.504 299 N N 1.794 120.549 118.700 0.091 0.000 2.489 299 N HA 0.312 5.053 4.740 0.002 0.000 0.284 299 N C -0.688 174.939 175.510 0.195 0.000 1.158 299 N CA -0.623 52.480 53.050 0.088 0.000 0.965 299 N CB 0.758 39.286 38.487 0.068 0.000 1.195 299 N HN 0.006 nan 8.380 nan 0.000 0.506 300 R N -0.168 120.435 120.500 0.172 0.000 2.514 300 R HA 0.473 4.814 4.340 0.002 0.000 0.301 300 R C -2.394 173.944 176.300 0.063 0.000 0.962 300 R CA -1.746 54.431 56.100 0.129 0.000 0.882 300 R CB 1.453 31.770 30.300 0.028 0.000 1.143 300 R HN 0.455 nan 8.270 nan 0.000 0.452 301 P HA 0.058 nan 4.420 nan 0.000 0.269 301 P C -0.859 176.340 177.300 -0.169 0.000 1.209 301 P CA -0.157 62.725 63.100 -0.364 0.000 0.776 301 P CB 0.733 32.225 31.700 -0.346 0.000 0.876 302 V N 4.179 123.995 119.914 -0.164 0.000 2.709 302 V HA 0.429 4.550 4.120 0.002 0.000 0.308 302 V C 0.013 176.071 176.094 -0.060 0.000 1.062 302 V CA -0.527 61.727 62.300 -0.077 0.000 0.901 302 V CB 2.074 33.874 31.823 -0.039 0.000 1.003 302 V HN 0.363 nan 8.190 nan 0.000 0.425 303 I N 4.100 124.650 120.570 -0.034 0.000 2.362 303 I HA 0.542 4.713 4.170 0.002 0.000 0.289 303 I C 0.047 176.165 176.117 0.002 0.000 0.994 303 I CA -0.548 60.758 61.300 0.010 0.000 1.158 303 I CB 1.628 39.633 38.000 0.007 0.000 1.315 303 I HN 0.449 nan 8.210 nan 0.000 0.451 304 R N 6.522 127.034 120.500 0.020 0.000 2.346 304 R HA 0.708 5.050 4.340 0.002 0.000 0.311 304 R C -0.937 175.390 176.300 0.044 0.000 0.983 304 R CA -0.620 55.478 56.100 -0.003 0.000 0.880 304 R CB 1.854 32.147 30.300 -0.012 0.000 1.100 304 R HN 0.538 nan 8.270 nan 0.000 0.453 305 I N 1.255 121.842 120.570 0.029 0.000 2.569 305 I HA 0.191 4.362 4.170 0.002 0.000 0.296 305 I C -0.599 175.540 176.117 0.037 0.000 1.028 305 I CA -0.817 60.534 61.300 0.084 0.000 1.082 305 I CB 2.174 40.228 38.000 0.089 0.000 1.264 305 I HN 0.408 nan 8.210 nan 0.000 0.429 306 D N 7.807 128.240 120.400 0.054 0.000 2.454 306 D HA 0.255 4.897 4.640 0.002 0.000 0.225 306 D C -1.651 174.648 176.300 -0.002 0.000 1.081 306 D CA -2.319 51.674 54.000 -0.012 0.000 0.864 306 D CB 1.766 42.546 40.800 -0.034 0.000 1.040 306 D HN 0.219 nan 8.370 nan 0.000 0.517 307 P HA -0.110 nan 4.420 nan 0.000 0.225 307 P C 1.218 178.492 177.300 -0.044 0.000 1.148 307 P CA 0.368 63.480 63.100 0.020 0.000 0.779 307 P CB 0.804 32.515 31.700 0.019 0.000 0.780 308 V N 0.883 120.748 119.914 -0.082 0.000 2.374 308 V HA -0.008 4.113 4.120 0.002 0.000 0.241 308 V C 2.825 178.864 176.094 -0.092 0.000 1.034 308 V CA 1.922 64.192 62.300 -0.051 0.000 1.037 308 V CB -1.520 30.285 31.823 -0.030 0.000 0.682 308 V HN 0.057 nan 8.190 nan 0.000 0.463 309 A N -1.052 121.706 122.820 -0.104 0.000 2.119 309 A HA 0.035 4.356 4.320 0.002 0.000 0.217 309 A C 1.356 178.816 177.584 -0.206 0.000 1.153 309 A CA 0.727 52.691 52.037 -0.122 0.000 0.692 309 A CB -0.560 18.385 19.000 -0.091 0.000 0.799 309 A HN 0.547 nan 8.150 nan 0.000 0.458 310 M N 0.379 119.810 119.600 -0.282 0.000 2.399 310 M HA -0.154 4.327 4.480 0.002 0.000 0.191 310 M C -0.516 175.552 176.300 -0.386 0.000 0.732 310 M CA 0.870 55.784 55.300 -0.643 0.000 0.512 310 M CB -2.325 29.732 32.600 -0.905 0.000 1.191 310 M HN 0.499 nan 8.290 nan 0.000 0.894 311 T N -1.993 112.510 114.554 -0.085 0.000 2.865 311 T HA 0.912 5.263 4.350 0.002 0.000 0.294 311 T C -0.499 174.315 174.700 0.190 0.000 1.119 311 T CA -0.938 61.193 62.100 0.052 0.000 1.007 311 T CB 2.512 71.360 68.868 -0.035 0.000 1.225 311 T HN 0.529 nan 8.240 nan 0.000 0.515 312 H N -1.095 118.006 119.070 0.051 0.000 2.990 312 H HA 0.798 5.355 4.556 0.002 0.000 0.336 312 H C -1.465 173.873 175.328 0.017 0.000 1.306 312 H CA -0.881 55.195 56.048 0.046 0.000 1.118 312 H CB 1.460 31.268 29.762 0.076 0.000 1.856 312 H HN 0.936 nan 8.280 nan 0.000 0.538 313 T N -1.018 113.499 114.554 -0.062 0.000 2.816 313 T HA 0.589 4.941 4.350 0.002 0.000 0.299 313 T C -0.716 174.003 174.700 0.031 0.000 1.230 313 T CA -0.544 61.495 62.100 -0.102 0.000 1.007 313 T CB 1.493 70.320 68.868 -0.068 0.000 1.289 313 T HN 1.019 nan 8.240 nan 0.000 0.508 314 S N -0.009 115.696 115.700 0.008 0.000 2.564 314 S HA 0.808 5.279 4.470 0.002 0.000 0.274 314 S C -1.041 173.541 174.600 -0.028 0.000 1.124 314 S CA -0.673 57.526 58.200 -0.002 0.000 0.869 314 S CB 2.564 65.770 63.200 0.010 0.000 1.105 314 S HN 1.118 nan 8.310 nan 0.000 0.472 315 Q N 0.074 119.830 119.800 -0.074 0.000 2.878 315 Q HA 0.537 4.878 4.340 0.002 0.000 0.341 315 Q C -1.932 173.978 176.000 -0.151 0.000 0.824 315 Q CA -0.775 55.016 55.803 -0.019 0.000 0.811 315 Q CB 1.479 30.230 28.738 0.021 0.000 1.364 315 Q HN 0.790 nan 8.270 nan 0.000 0.514 316 Y N -0.312 120.002 120.300 0.022 0.000 2.598 316 Y HA 0.507 5.059 4.550 0.002 0.000 0.340 316 Y C -0.132 175.773 175.900 0.008 0.000 1.038 316 Y CA -0.759 57.352 58.100 0.019 0.000 1.100 316 Y CB 1.375 39.848 38.460 0.021 0.000 1.281 316 Y HN 0.429 nan 8.280 nan 0.000 0.488 317 I N 1.671 122.342 120.570 0.169 0.000 2.471 317 I HA -0.042 4.129 4.170 0.002 0.000 0.286 317 I C 0.439 176.600 176.117 0.073 0.000 1.079 317 I CA -0.035 61.312 61.300 0.077 0.000 1.398 317 I CB 0.693 38.710 38.000 0.030 0.000 1.403 317 I HN 0.829 nan 8.210 nan 0.000 0.530 318 c N 3.201 121.827 118.600 0.044 0.000 2.425 318 c HA -0.114 4.457 4.570 0.002 0.000 0.277 318 c C 1.880 175.959 174.090 -0.019 0.000 1.280 318 c CA 0.295 56.636 56.329 0.020 0.000 1.744 318 c CB -0.817 41.701 42.510 0.013 0.000 1.989 318 c HN 0.876 nan 8.230 nan 0.000 0.491 319 S N 1.415 117.094 115.700 -0.034 0.000 2.561 319 S HA 0.002 4.473 4.470 0.002 0.000 0.294 319 S C -1.260 173.276 174.600 -0.108 0.000 1.294 319 S CA -0.543 57.618 58.200 -0.066 0.000 1.055 319 S CB 0.673 63.831 63.200 -0.069 0.000 0.819 319 S HN 0.278 nan 8.310 nan 0.000 0.503 320 P HA 0.071 nan 4.420 nan 0.000 0.229 320 P C -0.184 176.998 177.300 -0.196 0.000 1.160 320 P CA 0.158 63.137 63.100 -0.201 0.000 0.777 320 P CB -0.042 31.558 31.700 -0.165 0.000 0.814 321 V N 2.068 121.896 119.914 -0.143 0.000 2.409 321 V HA -0.029 4.093 4.120 0.002 0.000 0.270 321 V C 0.627 176.638 176.094 -0.138 0.000 1.019 321 V CA 0.317 62.538 62.300 -0.132 0.000 1.066 321 V CB -0.770 30.984 31.823 -0.115 0.000 1.021 321 V HN 0.008 nan 8.190 nan 0.000 0.476 322 L N 5.447 126.584 121.223 -0.144 0.000 2.292 322 L HA 0.413 4.754 4.340 0.002 0.000 0.284 322 L C 1.101 177.914 176.870 -0.095 0.000 1.065 322 L CA -0.155 54.611 54.840 -0.124 0.000 0.806 322 L CB 1.481 43.459 42.059 -0.134 0.000 1.175 322 L HN 0.769 nan 8.230 nan 0.000 0.431 323 T N -3.641 110.865 114.554 -0.080 0.000 3.132 323 T HA 0.161 4.513 4.350 0.002 0.000 0.274 323 T C 0.189 174.859 174.700 -0.049 0.000 1.011 323 T CA -0.535 61.510 62.100 -0.090 0.000 0.899 323 T CB 0.074 68.862 68.868 -0.134 0.000 1.089 323 T HN 0.374 nan 8.240 nan 0.000 0.543 324 D N 2.014 122.407 120.400 -0.012 0.000 2.451 324 D HA 0.375 5.016 4.640 0.002 0.000 0.259 324 D C -0.473 175.843 176.300 0.027 0.000 1.201 324 D CA -0.423 53.588 54.000 0.018 0.000 1.028 324 D CB 1.062 41.887 40.800 0.043 0.000 1.095 324 D HN 0.298 nan 8.370 nan 0.000 0.539 325 N N 0.374 119.103 118.700 0.049 0.000 2.452 325 N HA 0.215 4.956 4.740 0.002 0.000 0.277 325 N C -3.066 172.486 175.510 0.070 0.000 1.078 325 N CA -1.165 51.921 53.050 0.059 0.000 0.947 325 N CB 2.557 41.091 38.487 0.078 0.000 1.655 325 N HN 0.081 nan 8.380 nan 0.000 0.490 326 P HA 0.289 nan 4.420 nan 0.000 0.274 326 P C -0.968 176.360 177.300 0.047 0.000 1.246 326 P CA -0.035 63.098 63.100 0.054 0.000 0.795 326 P CB 1.065 32.796 31.700 0.051 0.000 1.006 327 R N -0.171 120.354 120.500 0.041 0.000 2.680 327 R HA 0.622 4.963 4.340 0.002 0.000 0.269 327 R C -2.955 173.371 176.300 0.043 0.000 1.026 327 R CA -2.098 54.027 56.100 0.043 0.000 0.889 327 R CB 0.722 31.038 30.300 0.027 0.000 1.241 327 R HN 0.202 nan 8.270 nan 0.000 0.463 328 P HA 0.045 nan 4.420 nan 0.000 0.274 328 P C -0.773 176.551 177.300 0.039 0.000 1.246 328 P CA -0.150 62.990 63.100 0.067 0.000 0.795 328 P CB 0.510 32.284 31.700 0.122 0.000 1.006 329 D N 0.704 121.119 120.400 0.025 0.000 2.419 329 D HA -0.014 4.627 4.640 0.002 0.000 0.236 329 D C -0.070 176.210 176.300 -0.034 0.000 1.165 329 D CA 0.592 54.590 54.000 -0.005 0.000 0.882 329 D CB 0.362 41.161 40.800 -0.002 0.000 1.201 329 D HN 0.343 nan 8.370 nan 0.000 0.443 330 D N 2.204 122.563 120.400 -0.068 0.000 2.487 330 D HA 0.052 4.693 4.640 0.002 0.000 0.243 330 D C -1.354 174.881 176.300 -0.108 0.000 1.154 330 D CA -0.508 53.420 54.000 -0.120 0.000 0.876 330 D CB 0.414 41.152 40.800 -0.103 0.000 1.161 330 D HN 0.198 nan 8.370 nan 0.000 0.478 331 P HA 0.179 nan 4.420 nan 0.000 0.323 331 P C 0.429 177.678 177.300 -0.085 0.000 1.309 331 P CA -0.297 62.744 63.100 -0.099 0.000 0.739 331 P CB 0.756 32.384 31.700 -0.120 0.000 1.454 332 T N -1.761 112.763 114.554 -0.050 0.000 3.018 332 T HA 0.203 4.554 4.350 0.002 0.000 0.246 332 T C 0.765 175.437 174.700 -0.047 0.000 1.026 332 T CA 0.331 62.405 62.100 -0.043 0.000 1.081 332 T CB 0.012 68.868 68.868 -0.021 0.000 0.970 332 T HN 0.105 nan 8.240 nan 0.000 0.475 336 K N -0.566 119.845 120.400 0.018 0.000 2.376 336 K HA 0.495 4.816 4.320 0.002 0.000 0.257 336 K C 0.073 176.683 176.600 0.017 0.000 0.939 336 K CA -0.776 55.523 56.287 0.020 0.000 0.809 336 K CB 1.899 34.415 32.500 0.027 0.000 1.121 336 K HN 0.438 nan 8.250 nan 0.000 0.425 337 c N 2.017 120.636 118.600 0.032 0.000 2.504 337 c HA 0.067 4.638 4.570 0.002 0.000 0.279 337 c C 0.993 175.166 174.090 0.138 0.000 1.358 337 c CA 0.221 56.595 56.329 0.075 0.000 1.747 337 c CB -0.703 41.839 42.510 0.053 0.000 2.037 337 c HN 0.876 nan 8.230 nan 0.000 0.503 338 N N -0.394 118.365 118.700 0.097 0.000 2.184 338 N HA 0.151 4.893 4.740 0.002 0.000 0.234 338 N C -1.195 174.361 175.510 0.076 0.000 1.282 338 N CA 0.065 53.214 53.050 0.165 0.000 0.877 338 N CB 0.625 39.172 38.487 0.100 0.000 1.184 338 N HN 0.387 nan 8.380 nan 0.000 0.510 339 D N 0.559 120.855 120.400 -0.173 0.000 2.732 339 D HA 0.223 4.864 4.640 0.002 0.000 0.229 339 D C -2.759 173.081 176.300 -0.767 0.000 1.152 339 D CA -1.416 52.384 54.000 -0.333 0.000 0.854 339 D CB 2.998 43.682 40.800 -0.193 0.000 1.590 339 D HN -0.119 nan 8.370 nan 0.000 0.468 340 P HA -0.074 nan 4.420 nan 0.000 0.265 340 P C -0.639 176.457 177.300 -0.339 0.000 1.193 340 P CA 0.034 62.744 63.100 -0.650 0.000 0.765 340 P CB 0.331 31.792 31.700 -0.398 0.000 0.823 341 Y N 6.757 126.876 120.300 -0.302 0.000 2.480 341 Y HA 0.185 4.736 4.550 0.002 0.000 0.341 341 Y C -1.669 174.141 175.900 -0.150 0.000 1.031 341 Y CA -1.966 56.023 58.100 -0.186 0.000 1.295 341 Y CB 0.222 38.605 38.460 -0.127 0.000 1.162 341 Y HN 0.345 nan 8.280 nan 0.000 0.523 342 P HA 0.353 nan 4.420 nan 0.000 0.276 342 P C 0.218 177.348 177.300 -0.283 0.000 1.252 342 P CA 0.690 63.563 63.100 -0.378 0.000 0.802 342 P CB 1.830 33.311 31.700 -0.365 0.000 1.035 343 G N -0.124 108.590 108.800 -0.142 0.000 3.006 343 G HA2 -0.131 3.830 3.960 0.002 0.000 0.195 343 G HA3 -0.131 3.830 3.960 0.002 0.000 0.195 343 G C -0.061 174.827 174.900 -0.019 0.000 1.034 343 G CA -0.229 44.836 45.100 -0.058 0.000 0.807 343 G HN 0.777 nan 8.290 nan 0.000 0.469 344 N N 0.707 119.400 118.700 -0.010 0.000 2.397 344 N HA 0.465 5.206 4.740 0.002 0.000 0.291 344 N C -1.796 173.715 175.510 0.002 0.000 1.065 344 N CA -0.343 52.712 53.050 0.008 0.000 0.884 344 N CB 1.562 40.066 38.487 0.029 0.000 1.551 344 N HN 0.254 nan 8.380 nan 0.000 0.487 345 N N 1.128 119.836 118.700 0.012 0.000 2.319 345 N HA 0.401 5.142 4.740 0.002 0.000 0.305 345 N C -0.748 174.800 175.510 0.063 0.000 1.103 345 N CA -0.500 52.569 53.050 0.032 0.000 0.815 345 N CB 0.993 39.504 38.487 0.040 0.000 1.288 345 N HN 0.627 nan 8.380 nan 0.000 0.493 346 N N -0.119 118.637 118.700 0.093 0.000 2.780 346 N HA -0.229 4.512 4.740 0.002 0.000 0.248 346 N C -1.443 174.103 175.510 0.061 0.000 1.102 346 N CA 0.318 53.415 53.050 0.079 0.000 0.697 346 N CB -0.859 37.669 38.487 0.068 0.000 1.028 346 N HN 0.582 nan 8.380 nan 0.000 0.554 347 N N -0.935 117.805 118.700 0.067 0.000 3.043 347 N HA 0.749 5.490 4.740 0.002 0.000 0.243 347 N C -0.640 174.917 175.510 0.079 0.000 1.347 347 N CA 0.380 53.471 53.050 0.069 0.000 0.896 347 N CB 1.617 40.139 38.487 0.058 0.000 1.501 347 N HN 0.208 nan 8.380 nan 0.000 0.504 348 G N -0.593 108.259 108.800 0.087 0.000 2.500 348 G HA2 0.559 4.521 3.960 0.002 0.000 0.299 348 G HA3 0.559 4.521 3.960 0.002 0.000 0.299 348 G C -1.982 172.968 174.900 0.083 0.000 1.242 348 G CA 0.075 45.223 45.100 0.080 0.000 0.859 348 G HN 0.822 nan 8.290 nan 0.000 0.481 349 V N -0.108 119.827 119.914 0.036 0.000 3.048 349 V HA 0.652 4.773 4.120 0.002 0.000 0.303 349 V C -0.531 175.448 176.094 -0.192 0.000 1.214 349 V CA -0.914 61.367 62.300 -0.031 0.000 0.984 349 V CB 1.973 33.853 31.823 0.095 0.000 1.054 349 V HN 0.984 nan 8.190 nan 0.000 0.430 350 K N 3.242 123.291 120.400 -0.584 0.000 2.451 350 K HA 0.548 4.869 4.320 0.002 0.000 0.280 350 K C 0.090 176.577 176.600 -0.188 0.000 1.020 350 K CA 0.965 56.967 56.287 -0.475 0.000 1.008 350 K CB 0.623 32.614 32.500 -0.850 0.000 0.917 350 K HN 0.988 nan 8.250 nan 0.000 0.478 351 G N 2.412 111.189 108.800 -0.039 0.000 2.870 351 G HA2 0.692 4.653 3.960 0.002 0.000 0.299 351 G HA3 0.692 4.653 3.960 0.002 0.000 0.299 351 G C -1.511 173.480 174.900 0.151 0.000 1.324 351 G CA -0.754 44.395 45.100 0.082 0.000 0.808 351 G HN 0.644 nan 8.290 nan 0.000 0.535 352 F N -1.629 118.261 119.950 -0.100 0.000 3.052 352 F HA 0.873 5.401 4.527 0.002 0.000 0.323 352 F C -0.546 175.171 175.800 -0.140 0.000 1.178 352 F CA -1.003 56.916 58.000 -0.134 0.000 0.892 352 F CB 1.354 40.239 39.000 -0.191 0.000 1.416 352 F HN 1.229 nan 8.300 nan 0.000 0.488 353 S N -0.909 114.509 115.700 -0.469 0.000 2.578 353 S HA 0.609 5.081 4.470 0.002 0.000 0.272 353 S C -2.420 171.989 174.600 -0.318 0.000 1.145 353 S CA -0.834 57.062 58.200 -0.506 0.000 0.835 353 S CB 1.281 64.323 63.200 -0.262 0.000 1.104 353 S HN 0.807 nan 8.310 nan 0.000 0.458 354 Y N 0.926 121.226 120.300 0.000 0.000 2.356 354 Y HA 0.533 5.084 4.550 0.002 0.000 0.334 354 Y C -0.263 175.702 175.900 0.108 0.000 0.958 354 Y CA -0.755 57.316 58.100 -0.049 0.000 1.196 354 Y CB 1.432 39.880 38.460 -0.020 0.000 1.137 354 Y HN 0.569 nan 8.280 nan 0.000 0.485 355 L N 4.581 125.987 121.223 0.305 0.000 2.314 355 L HA 0.302 4.643 4.340 0.002 0.000 0.275 355 L C -0.508 176.509 176.870 0.245 0.000 1.068 355 L CA -0.090 54.892 54.840 0.237 0.000 0.894 355 L CB 0.491 42.669 42.059 0.198 0.000 1.275 355 L HN 0.589 nan 8.230 nan 0.000 0.432 356 D N 2.569 123.090 120.400 0.202 0.000 2.735 356 D HA 0.389 5.030 4.640 0.002 0.000 0.291 356 D C 0.742 177.115 176.300 0.121 0.000 1.205 356 D CA 0.520 54.628 54.000 0.180 0.000 0.777 356 D CB 0.781 41.703 40.800 0.204 0.000 1.234 356 D HN 0.580 nan 8.370 nan 0.000 0.520 357 G N 0.359 109.214 108.800 0.092 0.000 2.611 357 G HA2 -0.377 3.584 3.960 0.002 0.000 0.301 357 G HA3 -0.377 3.584 3.960 0.002 0.000 0.301 357 G C 1.263 176.190 174.900 0.044 0.000 1.233 357 G CA 0.155 45.291 45.100 0.060 0.000 0.993 357 G HN 0.614 nan 8.290 nan 0.000 0.553 358 V N 1.545 121.479 119.914 0.034 0.000 2.594 358 V HA -0.087 4.034 4.120 0.002 0.000 0.253 358 V C 2.065 178.170 176.094 0.018 0.000 1.069 358 V CA 2.603 64.912 62.300 0.015 0.000 1.082 358 V CB -0.527 31.308 31.823 0.019 0.000 0.680 358 V HN 0.708 nan 8.190 nan 0.000 0.469 359 N N 0.422 119.161 118.700 0.065 0.000 2.509 359 N HA -0.012 4.729 4.740 0.002 0.000 0.239 359 N C -0.134 175.497 175.510 0.203 0.000 1.215 359 N CA 0.174 53.301 53.050 0.128 0.000 0.882 359 N CB -0.334 38.228 38.487 0.124 0.000 1.189 359 N HN 0.348 nan 8.380 nan 0.000 0.490 360 T N 0.315 114.929 114.554 0.100 0.000 2.795 360 T HA 0.332 4.683 4.350 0.002 0.000 0.282 360 T C -0.955 173.777 174.700 0.054 0.000 0.980 360 T CA -0.214 61.967 62.100 0.136 0.000 1.012 360 T CB 0.528 69.431 68.868 0.058 0.000 0.936 360 T HN 0.178 nan 8.240 nan 0.000 0.457 361 W N 3.419 124.782 121.300 0.106 0.000 2.619 361 W HA 0.582 5.243 4.660 0.002 0.000 0.327 361 W C -0.938 175.546 176.519 -0.059 0.000 1.027 361 W CA -0.802 56.601 57.345 0.096 0.000 1.233 361 W CB 1.059 30.694 29.460 0.292 0.000 1.370 361 W HN 0.348 nan 8.180 nan 0.000 0.453 362 L N 3.532 124.782 121.223 0.045 0.000 2.309 362 L HA 0.804 5.145 4.340 0.002 0.000 0.282 362 L C 0.806 177.492 176.870 -0.307 0.000 1.036 362 L CA -0.921 53.800 54.840 -0.198 0.000 0.806 362 L CB 1.026 42.980 42.059 -0.175 0.000 1.220 362 L HN 0.551 nan 8.230 nan 0.000 0.429 363 G N 2.393 110.823 108.800 -0.617 0.000 2.367 363 G HA2 0.755 4.717 3.960 0.002 0.000 0.314 363 G HA3 0.755 4.717 3.960 0.002 0.000 0.314 363 G C -0.723 173.852 174.900 -0.542 0.000 1.130 363 G CA -0.479 44.260 45.100 -0.601 0.000 0.864 363 G HN 0.779 nan 8.290 nan 0.000 0.486 364 R N -0.497 119.530 120.500 -0.788 0.000 2.692 364 R HA 0.630 4.971 4.340 0.002 0.000 0.269 364 R C -0.163 175.770 176.300 -0.611 0.000 1.030 364 R CA -0.911 54.874 56.100 -0.525 0.000 0.882 364 R CB 0.290 30.420 30.300 -0.284 0.000 1.250 364 R HN 0.580 nan 8.270 nan 0.000 0.465 365 T N -0.895 113.550 114.554 -0.181 0.000 2.900 365 T HA 0.231 4.582 4.350 0.002 0.000 0.307 365 T C 1.199 175.860 174.700 -0.064 0.000 1.065 365 T CA -0.517 61.575 62.100 -0.013 0.000 1.105 365 T CB 0.488 69.420 68.868 0.107 0.000 0.979 365 T HN 0.561 nan 8.240 nan 0.000 0.544 366 I N 0.633 121.192 120.570 -0.018 0.000 2.339 366 I HA -0.005 4.166 4.170 0.002 0.000 0.245 366 I C 1.948 178.062 176.117 -0.004 0.000 1.096 366 I CA 0.343 61.629 61.300 -0.024 0.000 1.408 366 I CB -0.245 37.752 38.000 -0.005 0.000 1.092 366 I HN 0.675 nan 8.210 nan 0.000 0.423 367 S N 1.421 117.133 115.700 0.021 0.000 2.549 367 S HA 0.062 4.533 4.470 0.002 0.000 0.286 367 S C 1.167 175.786 174.600 0.032 0.000 1.314 367 S CA -0.339 57.879 58.200 0.030 0.000 1.062 367 S CB 0.521 63.755 63.200 0.057 0.000 0.865 367 S HN 0.333 nan 8.310 nan 0.000 0.498 368 I N 2.587 123.171 120.570 0.024 0.000 3.226 368 I HA 0.287 4.458 4.170 0.002 0.000 0.277 368 I C 1.538 177.679 176.117 0.040 0.000 1.243 368 I CA 0.794 62.108 61.300 0.024 0.000 1.459 368 I CB -0.215 37.793 38.000 0.014 0.000 1.093 368 I HN 0.555 nan 8.210 nan 0.000 0.453 369 A N 0.885 123.735 122.820 0.049 0.000 1.993 369 A HA 0.342 4.663 4.320 0.002 0.000 0.207 369 A C 1.314 178.948 177.584 0.083 0.000 1.224 369 A CA 0.725 52.797 52.037 0.058 0.000 0.749 369 A CB -0.239 18.791 19.000 0.050 0.000 0.884 369 A HN 0.548 nan 8.150 nan 0.000 0.467 370 S N -1.108 114.660 115.700 0.114 0.000 2.709 370 S HA 0.639 5.110 4.470 0.002 0.000 0.302 370 S C -0.588 174.128 174.600 0.194 0.000 1.127 370 S CA -0.857 57.441 58.200 0.164 0.000 0.905 370 S CB 1.020 64.364 63.200 0.241 0.000 1.151 370 S HN 0.255 nan 8.310 nan 0.000 0.510 371 R N 1.708 122.349 120.500 0.236 0.000 2.612 371 R HA 0.451 4.792 4.340 0.002 0.000 0.273 371 R C -0.366 176.156 176.300 0.370 0.000 1.376 371 R CA -0.020 56.237 56.100 0.262 0.000 1.171 371 R CB 0.064 30.506 30.300 0.236 0.000 1.151 371 R HN 0.762 nan 8.270 nan 0.000 0.560 372 S N 0.439 116.302 115.700 0.272 0.000 2.543 372 S HA 0.740 5.211 4.470 0.002 0.000 0.271 372 S C -0.096 174.571 174.600 0.111 0.000 1.148 372 S CA -0.277 58.041 58.200 0.196 0.000 0.914 372 S CB 2.022 65.246 63.200 0.040 0.000 1.096 372 S HN 0.807 nan 8.310 nan 0.000 0.471 373 G N 0.993 109.852 108.800 0.097 0.000 2.814 373 G HA2 0.178 4.139 3.960 0.002 0.000 0.677 373 G HA3 0.178 4.139 3.960 0.002 0.000 0.677 373 G C -1.237 173.797 174.900 0.223 0.000 1.429 373 G CA -0.219 44.946 45.100 0.108 0.000 0.868 373 G HN 1.939 nan 8.290 nan 0.000 0.553 374 Y N 0.382 120.729 120.300 0.078 0.000 2.409 374 Y HA 0.521 5.073 4.550 0.002 0.000 0.321 374 Y C -0.555 175.397 175.900 0.086 0.000 1.209 374 Y CA -0.063 58.089 58.100 0.087 0.000 1.086 374 Y CB 1.466 40.002 38.460 0.128 0.000 1.320 374 Y HN 1.134 nan 8.280 nan 0.000 0.440 375 E N 5.056 125.023 120.200 -0.389 0.000 2.390 375 E HA 0.604 4.955 4.350 0.002 0.000 0.277 375 E C -1.761 174.679 176.600 -0.267 0.000 0.939 375 E CA -1.303 55.010 56.400 -0.145 0.000 0.769 375 E CB 2.329 31.984 29.700 -0.075 0.000 1.251 375 E HN 0.329 nan 8.360 nan 0.000 0.450 376 M N 2.385 121.985 119.600 -0.000 0.000 2.336 376 M HA 0.499 4.980 4.480 0.002 0.000 0.342 376 M C -1.059 175.417 176.300 0.294 0.000 1.128 376 M CA -0.891 54.466 55.300 0.094 0.000 1.016 376 M CB 1.008 33.663 32.600 0.091 0.000 1.665 376 M HN 0.631 nan 8.290 nan 0.000 0.445 377 L N 2.389 123.754 121.223 0.236 0.000 2.436 377 L HA 0.511 4.853 4.340 0.002 0.000 0.268 377 L C -0.147 176.566 176.870 -0.262 0.000 0.974 377 L CA -0.753 54.095 54.840 0.013 0.000 0.826 377 L CB 2.571 44.586 42.059 -0.073 0.000 1.291 377 L HN 0.607 nan 8.230 nan 0.000 0.406 378 K N 2.933 122.906 120.400 -0.711 0.000 2.262 378 K HA 0.544 4.865 4.320 0.002 0.000 0.282 378 K C -1.411 174.899 176.600 -0.483 0.000 1.066 378 K CA -0.354 55.288 56.287 -1.075 0.000 0.901 378 K CB 1.115 32.780 32.500 -1.391 0.000 1.089 378 K HN 0.385 nan 8.250 nan 0.000 0.476 379 V N 7.335 127.056 119.914 -0.321 0.000 2.385 379 V HA 0.245 4.367 4.120 0.002 0.000 0.277 379 V C -2.445 173.567 176.094 -0.136 0.000 1.012 379 V CA -1.943 60.247 62.300 -0.184 0.000 0.832 379 V CB 1.419 33.159 31.823 -0.137 0.000 1.028 379 V HN 0.790 nan 8.190 nan 0.000 0.436 380 P HA 0.238 nan 4.420 nan 0.000 0.271 380 P C 0.325 177.601 177.300 -0.040 0.000 1.226 380 P CA 0.275 63.333 63.100 -0.070 0.000 0.765 380 P CB 0.213 31.877 31.700 -0.060 0.000 0.835 381 N N 1.836 120.526 118.700 -0.016 0.000 2.754 381 N HA -0.225 4.516 4.740 0.002 0.000 0.248 381 N C 0.965 176.470 175.510 -0.008 0.000 1.093 381 N CA 0.956 54.005 53.050 -0.002 0.000 0.699 381 N CB -1.426 37.059 38.487 -0.002 0.000 1.016 381 N HN 0.496 nan 8.380 nan 0.000 0.552 382 A N 0.139 122.949 122.820 -0.017 0.000 1.986 382 A HA -0.155 4.166 4.320 0.002 0.000 0.220 382 A C 2.250 179.829 177.584 -0.008 0.000 1.171 382 A CA 1.712 53.734 52.037 -0.025 0.000 0.640 382 A CB -0.168 18.810 19.000 -0.037 0.000 0.811 382 A HN 0.355 nan 8.150 nan 0.000 0.451 383 L N -0.030 121.199 121.223 0.010 0.000 2.156 383 L HA -0.063 4.278 4.340 0.002 0.000 0.208 383 L C 2.275 179.159 176.870 0.023 0.000 1.095 383 L CA 2.872 57.725 54.840 0.022 0.000 0.770 383 L CB -0.518 41.561 42.059 0.033 0.000 0.914 383 L HN 0.494 nan 8.230 nan 0.000 0.439 384 T N -4.625 109.939 114.554 0.016 0.000 2.978 384 T HA 0.139 4.490 4.350 0.002 0.000 0.248 384 T C 0.581 175.285 174.700 0.007 0.000 1.018 384 T CA -0.061 62.048 62.100 0.014 0.000 1.026 384 T CB -0.159 68.718 68.868 0.015 0.000 1.032 384 T HN 0.229 nan 8.240 nan 0.000 0.485 385 D N 3.073 123.472 120.400 -0.001 0.000 2.280 385 D HA 0.175 4.817 4.640 0.002 0.000 0.243 385 D C -0.150 176.141 176.300 -0.014 0.000 1.129 385 D CA -0.481 53.514 54.000 -0.008 0.000 0.848 385 D CB 1.281 42.072 40.800 -0.014 0.000 1.107 385 D HN 0.262 nan 8.370 nan 0.000 0.471 386 D N 2.508 122.900 120.400 -0.013 0.000 2.336 386 D HA 0.017 4.659 4.640 0.002 0.000 0.228 386 D C 0.411 176.692 176.300 -0.032 0.000 1.120 386 D CA 0.066 54.054 54.000 -0.020 0.000 0.839 386 D CB 0.125 40.920 40.800 -0.009 0.000 0.932 386 D HN 0.307 nan 8.370 nan 0.000 0.509 387 K N -0.144 120.237 120.400 -0.033 0.000 2.520 387 K HA 0.094 4.415 4.320 0.002 0.000 0.206 387 K C -0.278 176.295 176.600 -0.044 0.000 1.122 387 K CA -0.193 56.071 56.287 -0.038 0.000 1.045 387 K CB 1.054 33.538 32.500 -0.028 0.000 0.932 387 K HN 0.062 nan 8.250 nan 0.000 0.571 388 S N 2.022 117.694 115.700 -0.046 0.000 2.515 388 S HA 0.153 4.624 4.470 0.002 0.000 0.285 388 S C 0.024 174.584 174.600 -0.067 0.000 1.265 388 S CA -0.231 57.937 58.200 -0.053 0.000 1.079 388 S CB 0.660 63.829 63.200 -0.051 0.000 0.877 388 S HN -0.030 nan 8.310 nan 0.000 0.493 389 K N 2.411 122.771 120.400 -0.066 0.000 2.238 389 K HA 0.600 4.922 4.320 0.002 0.000 0.239 389 K C -2.808 173.742 176.600 -0.084 0.000 0.987 389 K CA -2.513 53.731 56.287 -0.071 0.000 0.857 389 K CB 0.358 32.823 32.500 -0.057 0.000 1.154 389 K HN 0.287 nan 8.250 nan 0.000 0.439 390 P HA 0.197 nan 4.420 nan 0.000 0.272 390 P C 0.162 177.402 177.300 -0.100 0.000 1.223 390 P CA 0.010 63.042 63.100 -0.113 0.000 0.784 390 P CB 0.646 32.287 31.700 -0.098 0.000 0.923 391 T N -0.911 113.562 114.554 -0.135 0.000 2.955 391 T HA 0.122 4.473 4.350 0.002 0.000 0.251 391 T C 0.108 174.763 174.700 -0.075 0.000 1.002 391 T CA 0.398 62.438 62.100 -0.100 0.000 0.970 391 T CB 0.225 69.023 68.868 -0.116 0.000 1.091 391 T HN 0.448 nan 8.240 nan 0.000 0.495 395 Q N -0.211 119.832 119.800 0.405 0.000 2.331 395 Q HA 0.479 4.820 4.340 0.002 0.000 0.249 395 Q C -1.079 175.099 176.000 0.297 0.000 0.913 395 Q CA -0.492 55.538 55.803 0.378 0.000 0.874 395 Q CB 1.656 30.692 28.738 0.498 0.000 1.384 395 Q HN 0.591 nan 8.270 nan 0.000 0.427 396 T N 5.196 119.902 114.554 0.254 0.000 2.814 396 T HA 0.200 4.551 4.350 0.002 0.000 0.297 396 T C 0.877 175.757 174.700 0.300 0.000 0.956 396 T CA -0.111 62.124 62.100 0.225 0.000 1.123 396 T CB 0.382 69.354 68.868 0.174 0.000 0.902 396 T HN 0.480 nan 8.240 nan 0.000 0.528 397 I N 2.903 123.673 120.570 0.333 0.000 3.300 397 I HA 0.205 4.376 4.170 0.002 0.000 0.279 397 I C 0.589 176.935 176.117 0.382 0.000 1.172 397 I CA 0.681 62.239 61.300 0.430 0.000 1.431 397 I CB 0.009 38.323 38.000 0.523 0.000 1.240 397 I HN 0.304 nan 8.210 nan 0.000 0.453 398 V N 2.571 122.673 119.914 0.312 0.000 2.789 398 V HA 0.425 4.546 4.120 0.002 0.000 0.311 398 V C -0.038 176.140 176.094 0.141 0.000 1.073 398 V CA -0.724 61.704 62.300 0.212 0.000 0.921 398 V CB 3.080 35.037 31.823 0.224 0.000 1.009 398 V HN 0.001 nan 8.190 nan 0.000 0.426 399 L N 2.264 123.524 121.223 0.061 0.000 2.421 399 L HA 0.406 4.748 4.340 0.002 0.000 0.263 399 L C 1.607 178.470 176.870 -0.011 0.000 1.122 399 L CA -0.172 54.683 54.840 0.024 0.000 0.804 399 L CB 0.483 42.536 42.059 -0.010 0.000 1.150 399 L HN 0.745 nan 8.230 nan 0.000 0.457 400 N N -0.256 118.428 118.700 -0.027 0.000 2.443 400 N HA -0.144 4.597 4.740 0.002 0.000 0.184 400 N C 1.058 176.473 175.510 -0.158 0.000 1.037 400 N CA 1.243 54.254 53.050 -0.064 0.000 0.896 400 N CB 0.299 38.759 38.487 -0.045 0.000 0.959 400 N HN 0.784 nan 8.380 nan 0.000 0.442 401 T N -2.544 111.907 114.554 -0.172 0.000 3.129 401 T HA 0.105 4.457 4.350 0.002 0.000 0.251 401 T C -0.059 174.400 174.700 -0.402 0.000 1.117 401 T CA 0.110 62.052 62.100 -0.263 0.000 1.034 401 T CB 0.169 68.934 68.868 -0.171 0.000 0.968 401 T HN 0.022 nan 8.240 nan 0.000 0.526 402 D N 0.092 120.296 120.400 -0.326 0.000 2.350 402 D HA 0.315 4.956 4.640 0.002 0.000 0.238 402 D C -0.805 175.325 176.300 -0.284 0.000 0.989 402 D CA -0.714 53.083 54.000 -0.338 0.000 0.921 402 D CB 1.237 41.973 40.800 -0.106 0.000 1.297 402 D HN 0.339 nan 8.370 nan 0.000 0.490 403 W N 0.879 122.207 121.300 0.048 0.000 2.251 403 W HA 0.243 4.904 4.660 0.002 0.000 0.329 403 W C 1.409 177.978 176.519 0.083 0.000 1.234 403 W CA -0.310 57.069 57.345 0.056 0.000 1.228 403 W CB 0.904 30.384 29.460 0.033 0.000 1.135 403 W HN 0.355 nan 8.180 nan 0.000 0.576 404 S N 1.460 117.392 115.700 0.385 0.000 4.359 404 S HA 0.954 5.425 4.470 0.002 0.000 0.202 404 S C 0.388 175.134 174.600 0.243 0.000 1.078 404 S CA 0.054 58.419 58.200 0.274 0.000 1.776 404 S CB 1.025 64.399 63.200 0.289 0.000 0.891 404 S HN 1.065 nan 8.310 nan 0.000 0.780 405 G N -0.271 108.680 108.800 0.251 0.000 2.366 405 G HA2 0.239 4.200 3.960 0.002 0.000 0.190 405 G HA3 0.239 4.200 3.960 0.002 0.000 0.190 405 G C -1.679 173.445 174.900 0.373 0.000 1.299 405 G CA -0.581 44.683 45.100 0.272 0.000 1.056 405 G HN 0.574 nan 8.290 nan 0.000 0.468 406 Y N 1.565 121.949 120.300 0.141 0.000 2.299 406 Y HA 0.639 5.190 4.550 0.002 0.000 0.335 406 Y C 1.198 177.168 175.900 0.117 0.000 1.287 406 Y CA -0.620 57.575 58.100 0.158 0.000 1.424 406 Y CB 1.314 39.893 38.460 0.198 0.000 1.326 406 Y HN 0.931 nan 8.280 nan 0.000 0.567 407 S N -0.599 115.166 115.700 0.109 0.000 2.550 407 S HA 0.935 5.407 4.470 0.002 0.000 0.270 407 S C -0.528 173.787 174.600 -0.474 0.000 1.145 407 S CA -0.413 57.610 58.200 -0.296 0.000 0.852 407 S CB 2.141 65.272 63.200 -0.115 0.000 1.119 407 S HN 1.050 nan 8.310 nan 0.000 0.465 408 G N 0.404 108.533 108.800 -1.118 0.000 2.600 408 G HA2 0.660 4.621 3.960 0.002 0.000 0.293 408 G HA3 0.660 4.621 3.960 0.002 0.000 0.293 408 G C -1.245 173.225 174.900 -0.717 0.000 1.408 408 G CA -0.374 44.352 45.100 -0.623 0.000 0.782 408 G HN 1.435 nan 8.290 nan 0.000 0.482 409 S N -0.768 114.779 115.700 -0.255 0.000 2.509 409 S HA 0.879 5.350 4.470 0.002 0.000 0.297 409 S C -0.719 174.038 174.600 0.262 0.000 1.118 409 S CA -0.660 57.493 58.200 -0.078 0.000 1.074 409 S CB 1.323 64.466 63.200 -0.095 0.000 1.038 409 S HN 1.657 nan 8.310 nan 0.000 0.498 410 F N -0.504 119.511 119.950 0.107 0.000 2.686 410 F HA 0.844 5.372 4.527 0.002 0.000 0.311 410 F C -0.840 175.011 175.800 0.084 0.000 1.128 410 F CA -1.368 56.702 58.000 0.116 0.000 0.946 410 F CB 0.983 40.059 39.000 0.127 0.000 1.336 410 F HN 0.602 nan 8.300 nan 0.000 0.457 411 M N -0.949 118.617 119.600 -0.056 0.000 3.328 411 M HA 0.189 4.670 4.480 0.002 0.000 0.423 411 M C -0.866 175.442 176.300 0.013 0.000 1.828 411 M CA -0.407 54.770 55.300 -0.205 0.000 0.781 411 M CB 1.060 33.554 32.600 -0.177 0.000 2.952 411 M HN 0.784 nan 8.290 nan 0.000 0.476 412 W N 0.793 122.152 121.300 0.099 0.000 4.803 412 W HA -0.204 4.457 4.660 0.002 0.000 0.322 412 W C 0.100 176.668 176.519 0.081 0.000 1.138 412 W CA 0.816 58.213 57.345 0.086 0.000 0.818 412 W CB -2.215 27.268 29.460 0.038 0.000 2.182 412 W HN 0.650 nan 8.180 nan 0.000 1.608 413 A N 0.706 123.643 122.820 0.196 0.000 2.388 413 A HA 0.370 4.691 4.320 0.002 0.000 0.257 413 A C 0.594 178.240 177.584 0.103 0.000 1.095 413 A CA -0.155 51.968 52.037 0.143 0.000 0.791 413 A CB 0.323 19.396 19.000 0.121 0.000 1.029 413 A HN 0.251 nan 8.150 nan 0.000 0.489 414 E N 0.212 120.460 120.200 0.080 0.000 2.392 414 E HA 0.443 4.794 4.350 0.002 0.000 0.264 414 E C 0.487 177.102 176.600 0.026 0.000 1.024 414 E CA 0.977 57.407 56.400 0.050 0.000 0.903 414 E CB 0.691 30.417 29.700 0.043 0.000 0.963 414 E HN 1.085 nan 8.360 nan 0.000 0.432 415 G N 1.604 110.405 108.800 0.002 0.000 2.353 415 G HA2 -0.096 3.865 3.960 0.002 0.000 0.308 415 G HA3 -0.096 3.865 3.960 0.002 0.000 0.308 415 G C 0.017 174.887 174.900 -0.051 0.000 1.418 415 G CA -0.311 44.778 45.100 -0.019 0.000 0.966 415 G HN 0.605 nan 8.290 nan 0.000 0.638 416 E N -1.759 118.406 120.200 -0.058 0.000 2.371 416 E HA 0.225 4.576 4.350 0.002 0.000 0.194 416 E C 1.091 177.610 176.600 -0.135 0.000 1.012 416 E CA 0.892 57.243 56.400 -0.081 0.000 0.860 416 E CB 0.026 29.690 29.700 -0.060 0.000 0.811 416 E HN 1.182 nan 8.360 nan 0.000 0.502 417 c N -1.017 117.498 118.600 -0.141 0.000 3.170 417 c HA 0.544 5.115 4.570 0.002 0.000 0.319 417 c C -0.856 173.164 174.090 -0.117 0.000 1.260 417 c CA -1.603 54.618 56.329 -0.179 0.000 1.374 417 c CB 0.193 42.644 42.510 -0.099 0.000 1.739 417 c HN 0.123 nan 8.230 nan 0.000 0.479 418 Y N 1.297 121.569 120.300 -0.046 0.000 2.544 418 Y HA 0.395 4.946 4.550 0.002 0.000 0.330 418 Y C 1.122 176.949 175.900 -0.120 0.000 1.136 418 Y CA 0.324 58.384 58.100 -0.067 0.000 1.417 418 Y CB 0.346 38.790 38.460 -0.028 0.000 1.229 418 Y HN 0.752 nan 8.280 nan 0.000 0.532 419 R N 2.667 123.173 120.500 0.010 0.000 2.254 419 R HA 0.647 4.988 4.340 0.002 0.000 0.318 419 R C -0.574 175.569 176.300 -0.261 0.000 1.031 419 R CA -0.570 55.448 56.100 -0.137 0.000 0.905 419 R CB 0.441 30.677 30.300 -0.107 0.000 1.050 419 R HN 0.794 nan 8.270 nan 0.000 0.456 420 A N 4.046 126.622 122.820 -0.406 0.000 2.363 420 A HA 0.440 4.762 4.320 0.002 0.000 0.270 420 A C -0.547 176.795 177.584 -0.403 0.000 1.121 420 A CA -0.475 51.194 52.037 -0.614 0.000 0.800 420 A CB 0.354 18.606 19.000 -1.247 0.000 1.052 420 A HN 0.877 nan 8.150 nan 0.000 0.493 421 c N 0.528 118.855 118.600 -0.454 0.000 3.154 421 c HA 0.946 5.517 4.570 0.002 0.000 0.312 421 c C -0.623 173.293 174.090 -0.290 0.000 1.349 421 c CA -0.612 55.393 56.329 -0.540 0.000 1.518 421 c CB 1.068 42.732 42.510 -1.410 0.000 1.934 421 c HN 0.996 nan 8.230 nan 0.000 0.462 422 F N -0.559 119.207 119.950 -0.306 0.000 2.779 422 F HA 0.828 5.356 4.527 0.002 0.000 0.316 422 F C -1.294 174.484 175.800 -0.037 0.000 1.164 422 F CA -1.222 56.555 58.000 -0.373 0.000 0.924 422 F CB 0.864 39.314 39.000 -0.916 0.000 1.348 422 F HN 0.716 nan 8.300 nan 0.000 0.467 423 Y N -0.732 119.631 120.300 0.105 0.000 2.605 423 Y HA 0.903 5.455 4.550 0.002 0.000 0.343 423 Y C -2.022 173.901 175.900 0.039 0.000 1.036 423 Y CA -2.063 56.031 58.100 -0.010 0.000 1.065 423 Y CB 1.584 40.013 38.460 -0.052 0.000 1.288 423 Y HN 0.611 nan 8.280 nan 0.000 0.481 424 V N 1.616 121.586 119.914 0.092 0.000 2.686 424 V HA 0.305 4.426 4.120 0.002 0.000 0.306 424 V C -0.699 175.490 176.094 0.158 0.000 1.065 424 V CA -0.985 61.310 62.300 -0.009 0.000 0.894 424 V CB 1.644 33.355 31.823 -0.188 0.000 1.004 424 V HN 0.896 nan 8.190 nan 0.000 0.424 425 E N 4.372 124.704 120.200 0.220 0.000 2.331 425 E HA 0.551 4.902 4.350 0.002 0.000 0.272 425 E C -1.483 175.194 176.600 0.129 0.000 1.036 425 E CA -0.518 55.985 56.400 0.171 0.000 0.864 425 E CB 1.137 30.956 29.700 0.199 0.000 1.035 425 E HN 0.620 nan 8.360 nan 0.000 0.408 426 L N 6.338 127.625 121.223 0.107 0.000 2.388 426 L HA 0.425 4.766 4.340 0.002 0.000 0.267 426 L C -0.489 176.449 176.870 0.114 0.000 0.995 426 L CA -0.467 54.455 54.840 0.136 0.000 0.864 426 L CB 1.020 43.160 42.059 0.135 0.000 1.216 426 L HN 0.530 nan 8.230 nan 0.000 0.430 427 I N 3.338 123.968 120.570 0.101 0.000 2.440 427 I HA 0.473 4.645 4.170 0.002 0.000 0.294 427 I C 0.027 176.144 176.117 0.000 0.000 0.995 427 I CA -0.607 60.705 61.300 0.020 0.000 1.306 427 I CB 0.908 38.875 38.000 -0.056 0.000 1.407 427 I HN 0.474 nan 8.210 nan 0.000 0.501 428 R N 3.394 123.895 120.500 0.002 0.000 2.744 428 R HA 0.788 5.129 4.340 0.002 0.000 0.279 428 R C -0.008 176.217 176.300 -0.125 0.000 0.977 428 R CA -0.595 55.495 56.100 -0.016 0.000 0.906 428 R CB 1.475 31.875 30.300 0.166 0.000 1.197 428 R HN 0.924 nan 8.270 nan 0.000 0.463 429 G N 1.583 110.135 108.800 -0.413 0.000 2.482 429 G HA2 -0.222 3.739 3.960 0.002 0.000 0.214 429 G HA3 -0.222 3.739 3.960 0.002 0.000 0.214 429 G C -0.875 173.723 174.900 -0.503 0.000 1.271 429 G CA -0.776 43.928 45.100 -0.661 0.000 0.944 429 G HN 0.498 nan 8.290 nan 0.000 0.568 430 R N 1.524 121.749 120.500 -0.458 0.000 2.590 430 R HA 0.299 4.641 4.340 0.002 0.000 0.274 430 R C -1.060 175.054 176.300 -0.310 0.000 1.061 430 R CA -0.450 55.427 56.100 -0.371 0.000 1.081 430 R CB 0.868 30.970 30.300 -0.330 0.000 0.984 430 R HN 0.429 nan 8.270 nan 0.000 0.448 431 P HA 0.019 nan 4.420 nan 0.000 0.245 431 P C 0.121 177.234 177.300 -0.312 0.000 1.199 431 P CA 0.574 63.504 63.100 -0.283 0.000 0.807 431 P CB 0.540 32.112 31.700 -0.213 0.000 1.002 432 K N 0.719 120.866 120.400 -0.423 0.000 2.167 432 K HA 0.049 4.370 4.320 0.002 0.000 0.203 432 K C 0.687 177.097 176.600 -0.315 0.000 1.052 432 K CA 0.812 56.843 56.287 -0.426 0.000 0.956 432 K CB 0.079 32.044 32.500 -0.891 0.000 0.735 432 K HN 0.386 nan 8.250 nan 0.000 0.451 433 E N 2.321 122.290 120.200 -0.386 0.000 2.400 433 E HA 0.028 4.379 4.350 0.002 0.000 0.232 433 E C -0.146 176.226 176.600 -0.379 0.000 0.988 433 E CA -0.195 56.025 56.400 -0.300 0.000 0.823 433 E CB 0.557 30.082 29.700 -0.291 0.000 1.246 433 E HN 0.210 nan 8.360 nan 0.000 0.441 434 D N 1.794 121.998 120.400 -0.326 0.000 2.378 434 D HA -0.140 4.502 4.640 0.002 0.000 0.227 434 D C 0.750 176.779 176.300 -0.451 0.000 1.012 434 D CA 0.396 54.160 54.000 -0.394 0.000 0.905 434 D CB 0.213 40.829 40.800 -0.307 0.000 0.895 434 D HN 0.207 nan 8.370 nan 0.000 0.532 435 K N 0.764 120.948 120.400 -0.359 0.000 2.487 435 K HA 0.092 4.413 4.320 0.002 0.000 0.192 435 K C 0.847 177.234 176.600 -0.354 0.000 1.027 435 K CA 0.049 56.153 56.287 -0.305 0.000 1.054 435 K CB 0.813 33.214 32.500 -0.164 0.000 0.824 435 K HN 0.174 nan 8.250 nan 0.000 0.510 436 V N -3.873 115.727 119.914 -0.525 0.000 3.103 436 V HA 0.375 4.496 4.120 0.002 0.000 0.318 436 V C -0.212 175.453 176.094 -0.716 0.000 1.114 436 V CA -1.127 60.849 62.300 -0.541 0.000 1.020 436 V CB 1.064 32.338 31.823 -0.916 0.000 1.085 436 V HN 0.159 nan 8.190 nan 0.000 0.446 437 W N 0.248 121.371 121.300 -0.295 0.000 3.220 437 W HA 0.391 5.052 4.660 0.002 0.000 0.328 437 W C 0.548 177.021 176.519 -0.076 0.000 1.205 437 W CA -0.525 56.735 57.345 -0.142 0.000 1.773 437 W CB 0.380 29.830 29.460 -0.017 0.000 1.086 437 W HN 0.776 nan 8.180 nan 0.000 0.622 438 W N -0.200 121.117 121.300 0.028 0.000 2.671 438 W HA 0.784 5.445 4.660 0.002 0.000 0.360 438 W C -0.786 175.671 176.519 -0.103 0.000 1.128 438 W CA -1.051 56.282 57.345 -0.020 0.000 1.184 438 W CB 0.323 29.762 29.460 -0.035 0.000 1.415 438 W HN -0.518 nan 8.180 nan 0.000 0.604 439 T N 1.620 116.383 114.554 0.347 0.000 2.848 439 T HA 0.464 4.815 4.350 0.002 0.000 0.285 439 T C -0.915 173.953 174.700 0.281 0.000 0.995 439 T CA -0.272 61.962 62.100 0.224 0.000 0.970 439 T CB 1.958 70.838 68.868 0.019 0.000 0.976 439 T HN 0.519 nan 8.240 nan 0.000 0.441 440 S N 1.855 117.719 115.700 0.273 0.000 2.752 440 S HA 0.732 5.203 4.470 0.002 0.000 0.284 440 S C -1.824 172.809 174.600 0.055 0.000 1.189 440 S CA -0.845 57.393 58.200 0.064 0.000 0.835 440 S CB 1.309 64.432 63.200 -0.129 0.000 1.192 440 S HN 0.926 nan 8.310 nan 0.000 0.506 441 N N -0.338 118.356 118.700 -0.009 0.000 2.853 441 N HA 0.583 5.325 4.740 0.002 0.000 0.258 441 N C -1.327 174.187 175.510 0.007 0.000 1.444 441 N CA -0.454 52.605 53.050 0.014 0.000 0.837 441 N CB 1.490 39.980 38.487 0.006 0.000 1.489 441 N HN 0.690 nan 8.380 nan 0.000 0.529 442 S N -0.482 115.241 115.700 0.037 0.000 2.745 442 S HA 0.738 5.209 4.470 0.002 0.000 0.306 442 S C -0.299 174.306 174.600 0.008 0.000 1.137 442 S CA -0.819 57.400 58.200 0.032 0.000 0.900 442 S CB 1.138 64.377 63.200 0.065 0.000 1.176 442 S HN 0.548 nan 8.310 nan 0.000 0.520 443 I N 0.760 121.306 120.570 -0.039 0.000 2.530 443 I HA 0.654 4.825 4.170 0.002 0.000 0.297 443 I C -1.013 175.070 176.117 -0.056 0.000 1.011 443 I CA -1.140 60.072 61.300 -0.147 0.000 1.107 443 I CB 2.002 39.637 38.000 -0.608 0.000 1.285 443 I HN 0.468 nan 8.210 nan 0.000 0.436 444 V N 5.000 124.902 119.914 -0.019 0.000 2.656 444 V HA 0.740 4.862 4.120 0.002 0.000 0.307 444 V C -0.513 175.547 176.094 -0.056 0.000 1.051 444 V CA -0.032 62.256 62.300 -0.020 0.000 0.893 444 V CB 2.209 34.046 31.823 0.023 0.000 0.999 444 V HN 0.916 nan 8.190 nan 0.000 0.426 445 S N 6.020 121.686 115.700 -0.057 0.000 2.595 445 S HA 0.922 5.393 4.470 0.002 0.000 0.281 445 S C -0.908 173.582 174.600 -0.184 0.000 1.117 445 S CA -0.883 57.273 58.200 -0.074 0.000 0.873 445 S CB 2.162 65.548 63.200 0.310 0.000 1.108 445 S HN 0.741 nan 8.310 nan 0.000 0.477 446 M N 0.943 120.265 119.600 -0.463 0.000 2.484 446 M HA 0.662 5.143 4.480 0.002 0.000 0.289 446 M C -1.566 174.472 176.300 -0.436 0.000 1.206 446 M CA 0.087 55.084 55.300 -0.505 0.000 0.892 446 M CB 2.275 34.404 32.600 -0.786 0.000 1.712 446 M HN 1.011 nan 8.290 nan 0.000 0.462 447 c N -0.238 118.105 118.600 -0.428 0.000 2.973 447 c HA 0.907 5.478 4.570 0.002 0.000 0.329 447 c C -0.070 173.784 174.090 -0.393 0.000 1.327 447 c CA -0.810 55.277 56.329 -0.403 0.000 1.632 447 c CB 2.182 44.375 42.510 -0.530 0.000 2.098 447 c HN 0.924 nan 8.230 nan 0.000 0.469 448 S N 0.642 116.031 115.700 -0.518 0.000 2.652 448 S HA 0.717 5.188 4.470 0.002 0.000 0.270 448 S C -0.463 173.879 174.600 -0.430 0.000 1.243 448 S CA -0.354 57.316 58.200 -0.882 0.000 0.999 448 S CB 1.373 63.918 63.200 -1.091 0.000 0.973 448 S HN 0.959 nan 8.310 nan 0.000 0.544 449 S N -0.576 114.848 115.700 -0.460 0.000 2.546 449 S HA 0.525 4.996 4.470 0.002 0.000 0.274 449 S C 0.597 175.008 174.600 -0.316 0.000 1.121 449 S CA -0.141 57.920 58.200 -0.232 0.000 0.887 449 S CB 1.341 64.494 63.200 -0.079 0.000 1.094 449 S HN 1.008 nan 8.310 nan 0.000 0.474 450 T N 0.053 114.479 114.554 -0.214 0.000 3.100 450 T HA 0.252 4.603 4.350 0.002 0.000 0.253 450 T C 0.358 174.950 174.700 -0.180 0.000 1.118 450 T CA 0.077 62.053 62.100 -0.205 0.000 1.058 450 T CB -0.148 68.651 68.868 -0.115 0.000 0.953 450 T HN 0.501 nan 8.240 nan 0.000 0.515 451 E N 1.043 121.164 120.200 -0.132 0.000 2.345 451 E HA 0.349 4.700 4.350 0.002 0.000 0.259 451 E C -1.044 175.504 176.600 -0.087 0.000 1.117 451 E CA -0.755 55.633 56.400 -0.021 0.000 0.913 451 E CB 0.515 30.224 29.700 0.015 0.000 1.057 451 E HN 0.337 nan 8.360 nan 0.000 0.432 452 F N 1.364 121.328 119.950 0.024 0.000 2.309 452 F HA 0.251 4.779 4.527 0.002 0.000 0.366 452 F C 0.240 176.075 175.800 0.058 0.000 1.104 452 F CA -0.281 57.748 58.000 0.050 0.000 1.179 452 F CB 0.080 39.116 39.000 0.061 0.000 1.437 452 F HN 0.017 nan 8.300 nan 0.000 0.528 453 L N 1.659 122.971 121.223 0.148 0.000 2.416 453 L HA 0.613 4.954 4.340 0.002 0.000 0.262 453 L C 1.119 178.093 176.870 0.174 0.000 1.093 453 L CA -0.914 54.013 54.840 0.144 0.000 0.801 453 L CB 0.679 42.809 42.059 0.118 0.000 1.191 453 L HN 0.547 nan 8.230 nan 0.000 0.459 454 G N 0.502 109.392 108.800 0.150 0.000 2.569 454 G HA2 0.356 4.317 3.960 0.002 0.000 0.249 454 G HA3 0.356 4.317 3.960 0.002 0.000 0.249 454 G C -0.721 174.298 174.900 0.197 0.000 1.216 454 G CA -0.412 44.776 45.100 0.146 0.000 0.845 454 G HN 0.688 nan 8.290 nan 0.000 0.568 455 Q N -0.721 119.205 119.800 0.210 0.000 2.301 455 Q HA 0.616 4.957 4.340 0.002 0.000 0.267 455 Q C -1.442 174.749 176.000 0.319 0.000 1.035 455 Q CA -1.055 54.927 55.803 0.299 0.000 0.856 455 Q CB 2.397 31.312 28.738 0.294 0.000 1.337 455 Q HN 0.511 nan 8.270 nan 0.000 0.450 456 W N 1.927 123.327 121.300 0.166 0.000 3.032 456 W HA 0.355 5.016 4.660 0.002 0.000 0.341 456 W C -1.596 174.815 176.519 -0.180 0.000 1.202 456 W CA -0.989 56.308 57.345 -0.081 0.000 1.132 456 W CB 1.734 31.019 29.460 -0.292 0.000 1.465 456 W HN 0.912 nan 8.180 nan 0.000 0.576 457 D N 0.121 120.359 120.400 -0.271 0.000 2.272 457 D HA 0.345 4.986 4.640 0.002 0.000 0.247 457 D C -1.263 174.551 176.300 -0.811 0.000 0.990 457 D CA -0.380 53.437 54.000 -0.305 0.000 0.931 457 D CB 1.603 42.329 40.800 -0.123 0.000 1.195 457 D HN 0.349 nan 8.370 nan 0.000 0.477 458 W N 1.380 122.644 121.300 -0.061 0.000 2.423 458 W HA 0.289 4.950 4.660 0.002 0.000 0.286 458 W C -2.235 174.254 176.519 -0.050 0.000 1.001 458 W CA -1.464 55.823 57.345 -0.096 0.000 1.643 458 W CB 1.225 30.677 29.460 -0.012 0.000 1.593 458 W HN 0.165 nan 8.180 nan 0.000 0.403 459 P HA 0.062 nan 4.420 nan 0.000 0.276 459 P C 0.637 177.986 177.300 0.080 0.000 1.261 459 P CA 0.022 63.144 63.100 0.036 0.000 0.800 459 P CB 1.789 33.465 31.700 -0.040 0.000 1.066 460 D N 0.840 121.304 120.400 0.106 0.000 2.116 460 D HA -0.144 4.497 4.640 0.002 0.000 0.193 460 D C 1.461 177.824 176.300 0.104 0.000 0.998 460 D CA 2.940 57.012 54.000 0.120 0.000 0.836 460 D CB -0.716 40.171 40.800 0.146 0.000 0.951 460 D HN 0.701 nan 8.370 nan 0.000 0.449 461 G N -1.038 107.814 108.800 0.086 0.000 2.175 461 G HA2 -0.160 3.802 3.960 0.002 0.000 0.244 461 G HA3 -0.160 3.802 3.960 0.002 0.000 0.244 461 G C 0.446 175.410 174.900 0.106 0.000 0.982 461 G CA 0.605 45.746 45.100 0.069 0.000 0.641 461 G HN 0.790 nan 8.290 nan 0.000 0.527 462 A N -0.014 122.902 122.820 0.160 0.000 2.313 462 A HA 0.679 5.000 4.320 0.002 0.000 0.261 462 A C 0.456 178.138 177.584 0.163 0.000 1.090 462 A CA 0.159 52.335 52.037 0.231 0.000 0.807 462 A CB 0.439 19.670 19.000 0.386 0.000 1.055 462 A HN 0.381 nan 8.150 nan 0.000 0.492 463 K N 1.898 122.366 120.400 0.114 0.000 2.316 463 K HA 0.293 4.615 4.320 0.002 0.000 0.267 463 K C 0.242 176.908 176.600 0.110 0.000 1.025 463 K CA -0.743 55.495 56.287 -0.082 0.000 0.896 463 K CB 1.309 33.454 32.500 -0.592 0.000 1.124 463 K HN 0.540 nan 8.250 nan 0.000 0.451 464 I N 2.443 123.112 120.570 0.165 0.000 2.315 464 I HA -0.255 3.916 4.170 0.002 0.000 0.251 464 I C 1.665 177.961 176.117 0.299 0.000 1.125 464 I CA 1.721 63.179 61.300 0.263 0.000 1.392 464 I CB -0.321 37.700 38.000 0.037 0.000 1.065 464 I HN 0.726 nan 8.210 nan 0.000 0.424 465 E N -0.507 119.748 120.200 0.091 0.000 2.333 465 E HA -0.227 4.125 4.350 0.002 0.000 0.198 465 E C 1.640 178.364 176.600 0.207 0.000 1.007 465 E CA 0.720 57.173 56.400 0.089 0.000 0.845 465 E CB -0.030 29.664 29.700 -0.011 0.000 0.766 465 E HN 0.482 nan 8.360 nan 0.000 0.507 466 Y N -1.311 119.053 120.300 0.106 0.000 2.561 466 Y HA -0.032 4.519 4.550 0.002 0.000 0.291 466 Y C 1.152 176.994 175.900 -0.097 0.000 1.141 466 Y CA 0.211 58.276 58.100 -0.059 0.000 1.303 466 Y CB -0.170 38.166 38.460 -0.206 0.000 1.015 466 Y HN 0.053 nan 8.280 nan 0.000 0.547 467 F N -0.963 119.146 119.950 0.264 0.000 2.727 467 F HA 0.198 4.726 4.527 0.002 0.000 0.302 467 F C 0.714 176.631 175.800 0.195 0.000 1.097 467 F CA -0.048 58.104 58.000 0.252 0.000 1.330 467 F CB 0.007 39.233 39.000 0.376 0.000 1.084 467 F HN -0.202 nan 8.300 nan 0.000 0.578 468 L N 0.000 121.394 121.223 0.285 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.957 54.840 0.195 0.000 0.813 468 L CB 0.000 42.147 42.059 0.146 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502