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 1l7h_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 KDNWQGSNRP VIRIDPVAMT HTSQYIcSPV LTDNPRPNDP 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 0.000 176.266 176.300 -0.057 0.000 0.893 82 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 82 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 83 D N 1.049 121.446 120.400 -0.005 0.000 2.340 83 D HA 0.446 5.087 4.640 0.002 0.000 0.240 83 D C -0.562 175.774 176.300 0.059 0.000 1.001 83 D CA -0.518 53.457 54.000 -0.042 0.000 0.888 83 D CB 1.360 42.179 40.800 0.032 0.000 1.310 83 D HN -0.232 nan 8.370 nan 0.000 0.474 84 F N 1.255 121.287 119.950 0.137 0.000 2.563 84 F HA 0.034 4.563 4.527 0.003 0.000 0.363 84 F C 1.374 177.272 175.800 0.164 0.000 1.123 84 F CA -0.265 57.833 58.000 0.165 0.000 1.307 84 F CB -0.012 39.054 39.000 0.109 0.000 1.115 84 F HN 0.163 nan 8.300 nan 0.000 0.592 85 N N 2.481 121.454 118.700 0.456 0.000 2.518 85 N HA 0.094 4.835 4.740 0.002 0.000 0.266 85 N C -1.035 174.552 175.510 0.129 0.000 1.196 85 N CA -0.060 53.163 53.050 0.289 0.000 0.947 85 N CB 0.262 38.910 38.487 0.267 0.000 1.098 85 N HN 0.414 nan 8.380 nan 0.000 0.450 86 N N 2.636 121.380 118.700 0.074 0.000 2.314 86 N HA 0.289 5.031 4.740 0.002 0.000 0.304 86 N C -0.801 174.856 175.510 0.244 0.000 1.073 86 N CA -0.477 52.581 53.050 0.012 0.000 0.822 86 N CB 1.405 39.868 38.487 -0.039 0.000 1.280 86 N HN 0.453 nan 8.380 nan 0.000 0.489 87 L N 1.784 123.315 121.223 0.515 0.000 2.384 87 L HA 0.138 4.480 4.340 0.002 0.000 0.258 87 L C 1.566 178.631 176.870 0.325 0.000 1.266 87 L CA -0.076 55.025 54.840 0.434 0.000 1.162 87 L CB -0.762 41.489 42.059 0.320 0.000 1.375 87 L HN 0.664 nan 8.230 nan 0.000 0.420 88 T N -2.885 111.804 114.554 0.226 0.000 3.065 88 T HA 0.128 4.480 4.350 0.002 0.000 0.252 88 T C 0.812 175.475 174.700 -0.060 0.000 1.099 88 T CA -0.008 62.142 62.100 0.084 0.000 1.063 88 T CB 0.226 69.127 68.868 0.054 0.000 0.948 88 T HN 0.307 nan 8.240 nan 0.000 0.506 89 K N 0.592 120.825 120.400 -0.278 0.000 2.185 89 K HA 0.663 4.985 4.320 0.002 0.000 0.240 89 K C 0.404 176.837 176.600 -0.278 0.000 0.983 89 K CA -1.002 55.000 56.287 -0.475 0.000 0.873 89 K CB 1.567 33.444 32.500 -1.039 0.000 1.118 89 K HN 0.218 nan 8.250 nan 0.000 0.441 90 G N 0.520 109.216 108.800 -0.174 0.000 2.531 90 G HA2 0.441 4.403 3.960 0.002 0.000 0.313 90 G HA3 0.441 4.403 3.960 0.002 0.000 0.313 90 G C -0.440 174.457 174.900 -0.004 0.000 1.238 90 G CA -0.926 44.164 45.100 -0.017 0.000 0.994 90 G HN 0.357 nan 8.290 nan 0.000 0.493 91 L N -0.276 120.991 121.223 0.073 0.000 2.439 91 L HA 0.179 4.520 4.340 0.002 0.000 0.269 91 L C 0.490 177.335 176.870 -0.041 0.000 1.179 91 L CA -0.707 54.155 54.840 0.037 0.000 0.828 91 L CB 0.587 42.661 42.059 0.026 0.000 1.106 91 L HN 0.375 nan 8.230 nan 0.000 0.467 92 c N 0.930 119.476 118.600 -0.090 0.000 2.656 92 c HA 0.144 4.716 4.570 0.002 0.000 0.391 92 c C 0.998 175.002 174.090 -0.144 0.000 1.300 92 c CA -0.571 55.688 56.329 -0.118 0.000 2.302 92 c CB 0.220 42.642 42.510 -0.145 0.000 2.655 92 c HN 0.692 nan 8.230 nan 0.000 0.656 93 T N 2.800 117.277 114.554 -0.129 0.000 2.834 93 T HA 0.247 4.599 4.350 0.002 0.000 0.298 93 T C -0.009 174.548 174.700 -0.239 0.000 0.966 93 T CA 0.363 62.389 62.100 -0.122 0.000 1.141 93 T CB -0.124 68.699 68.868 -0.076 0.000 0.905 93 T HN 0.361 nan 8.240 nan 0.000 0.535 94 I N 4.329 124.745 120.570 -0.258 0.000 2.291 94 I HA 0.226 4.398 4.170 0.002 0.000 0.292 94 I C 1.037 176.926 176.117 -0.380 0.000 1.064 94 I CA -0.123 60.839 61.300 -0.564 0.000 1.269 94 I CB 0.375 37.859 38.000 -0.859 0.000 1.418 94 I HN 0.724 nan 8.210 nan 0.000 0.485 95 N N 3.084 121.447 118.700 -0.562 0.000 2.250 95 N HA 0.092 4.833 4.740 0.002 0.000 0.190 95 N C -0.217 174.961 175.510 -0.554 0.000 1.116 95 N CA -0.083 52.575 53.050 -0.653 0.000 0.881 95 N CB 0.577 38.276 38.487 -1.313 0.000 1.006 95 N HN 0.709 nan 8.380 nan 0.000 0.491 96 S N -1.180 114.105 115.700 -0.692 0.000 2.663 96 S HA 0.378 4.849 4.470 0.002 0.000 0.264 96 S C -2.335 171.770 174.600 -0.824 0.000 1.112 96 S CA -1.117 56.767 58.200 -0.527 0.000 0.823 96 S CB 0.723 63.848 63.200 -0.124 0.000 1.111 96 S HN 0.172 nan 8.310 nan 0.000 0.476 97 W N 1.145 122.358 121.300 -0.146 0.000 2.702 97 W HA 0.695 5.357 4.660 0.002 0.000 0.331 97 W C -0.052 176.474 176.519 0.012 0.000 1.049 97 W CA -0.274 56.998 57.345 -0.121 0.000 1.230 97 W CB 1.244 30.689 29.460 -0.026 0.000 1.408 97 W HN 1.019 nan 8.180 nan 0.000 0.492 98 H N 0.269 119.438 119.070 0.165 0.000 2.573 98 H HA 0.660 5.218 4.556 0.002 0.000 0.351 98 H C -0.622 174.767 175.328 0.102 0.000 1.163 98 H CA -1.397 54.736 56.048 0.143 0.000 1.205 98 H CB 1.194 31.003 29.762 0.078 0.000 1.605 98 H HN 0.381 nan 8.280 nan 0.000 0.525 99 I N 3.020 123.723 120.570 0.221 0.000 2.710 99 I HA -0.045 4.126 4.170 0.002 0.000 0.286 99 I C -0.190 176.011 176.117 0.140 0.000 1.181 99 I CA 0.405 61.666 61.300 -0.065 0.000 1.430 99 I CB -0.068 37.769 38.000 -0.272 0.000 1.367 99 I HN 0.797 nan 8.210 nan 0.000 0.577 100 Y N 6.560 126.779 120.300 -0.136 0.000 2.673 100 Y HA 0.576 5.127 4.550 0.002 0.000 0.278 100 Y C 0.720 176.630 175.900 0.017 0.000 1.127 100 Y CA 0.686 58.790 58.100 0.006 0.000 1.261 100 Y CB 0.209 38.658 38.460 -0.018 0.000 1.412 100 Y HN 0.530 nan 8.280 nan 0.000 0.496 101 G N 0.515 109.318 108.800 0.004 0.000 2.698 101 G HA2 0.506 4.467 3.960 0.002 0.000 0.293 101 G HA3 0.506 4.467 3.960 0.002 0.000 0.293 101 G C -2.045 172.930 174.900 0.126 0.000 1.437 101 G CA -0.911 44.195 45.100 0.010 0.000 0.852 101 G HN 0.023 nan 8.290 nan 0.000 0.499 102 K N 0.287 120.790 120.400 0.171 0.000 2.575 102 K HA 0.274 4.595 4.320 0.002 0.000 0.255 102 K C -0.730 176.022 176.600 0.253 0.000 0.953 102 K CA -0.538 55.856 56.287 0.178 0.000 0.840 102 K CB 1.704 34.237 32.500 0.055 0.000 1.303 102 K HN 0.541 nan 8.250 nan 0.000 0.438 103 D N 2.564 123.171 120.400 0.345 0.000 2.389 103 D HA -0.019 4.622 4.640 0.002 0.000 0.206 103 D C -0.242 176.176 176.300 0.197 0.000 1.055 103 D CA 0.067 54.255 54.000 0.313 0.000 0.856 103 D CB 0.057 41.169 40.800 0.519 0.000 0.957 103 D HN 0.631 nan 8.370 nan 0.000 0.509 104 N N 0.404 119.208 118.700 0.174 0.000 2.710 104 N HA -0.227 4.514 4.740 0.002 0.000 0.249 104 N C 1.009 176.590 175.510 0.118 0.000 1.059 104 N CA 0.739 53.874 53.050 0.143 0.000 0.720 104 N CB -1.119 37.447 38.487 0.132 0.000 0.983 104 N HN 0.473 nan 8.380 nan 0.000 0.544 105 A N -0.222 122.663 122.820 0.108 0.000 1.902 105 A HA -0.059 4.263 4.320 0.002 0.000 0.217 105 A C 2.187 179.792 177.584 0.035 0.000 1.181 105 A CA 1.797 53.862 52.037 0.046 0.000 0.623 105 A CB -0.154 18.854 19.000 0.012 0.000 0.818 105 A HN 0.211 nan 8.150 nan 0.000 0.443 106 V N -0.204 119.752 119.914 0.071 0.000 2.453 106 V HA -0.221 3.900 4.120 0.002 0.000 0.247 106 V C 2.573 178.814 176.094 0.246 0.000 1.048 106 V CA 2.031 64.393 62.300 0.103 0.000 1.049 106 V CB -0.841 31.046 31.823 0.106 0.000 0.672 106 V HN 0.506 nan 8.190 nan 0.000 0.457 107 R N -0.042 120.583 120.500 0.208 0.000 2.080 107 R HA -0.122 4.220 4.340 0.002 0.000 0.236 107 R C 2.270 178.648 176.300 0.129 0.000 1.137 107 R CA 1.933 58.152 56.100 0.199 0.000 0.943 107 R CB -0.466 29.928 30.300 0.156 0.000 0.846 107 R HN 0.415 nan 8.270 nan 0.000 0.431 108 I N -0.196 120.428 120.570 0.089 0.000 2.252 108 I HA -0.154 4.017 4.170 0.002 0.000 0.245 108 I C 2.414 178.543 176.117 0.021 0.000 1.102 108 I CA 1.403 62.729 61.300 0.042 0.000 1.385 108 I CB -0.542 37.477 38.000 0.031 0.000 1.064 108 I HN 0.342 nan 8.210 nan 0.000 0.414 109 G N 0.039 108.856 108.800 0.029 0.000 2.535 109 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 109 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 109 G C 1.532 176.464 174.900 0.052 0.000 1.122 109 G CA 0.241 45.344 45.100 0.005 0.000 0.769 109 G HN 0.328 nan 8.290 nan 0.000 0.549 110 E N 0.805 121.038 120.200 0.055 0.000 2.204 110 E HA -0.149 4.202 4.350 0.002 0.000 0.195 110 E C 0.426 176.917 176.600 -0.183 0.000 0.990 110 E CA 1.133 57.389 56.400 -0.241 0.000 0.821 110 E CB 0.053 29.488 29.700 -0.442 0.000 0.750 110 E HN 0.417 nan 8.360 nan 0.000 0.477 111 D N -0.255 120.087 120.400 -0.096 0.000 2.940 111 D HA 0.113 4.754 4.640 0.002 0.000 0.366 111 D C -1.436 174.839 176.300 -0.042 0.000 1.446 111 D CA -0.079 53.874 54.000 -0.079 0.000 0.780 111 D CB 0.169 40.913 40.800 -0.094 0.000 1.206 111 D HN 0.047 nan 8.370 nan 0.000 0.454 112 S N -1.251 114.429 115.700 -0.033 0.000 2.587 112 S HA 0.370 4.842 4.470 0.002 0.000 0.269 112 S C -1.228 173.345 174.600 -0.044 0.000 1.154 112 S CA -1.047 57.142 58.200 -0.018 0.000 0.824 112 S CB 1.208 64.403 63.200 -0.009 0.000 1.118 112 S HN -0.115 nan 8.310 nan 0.000 0.462 113 D N 1.631 122.004 120.400 -0.044 0.000 2.608 113 D HA 0.356 4.998 4.640 0.002 0.000 0.224 113 D C -0.437 175.717 176.300 -0.243 0.000 1.123 113 D CA 0.130 54.042 54.000 -0.146 0.000 1.030 113 D CB 0.284 40.975 40.800 -0.181 0.000 1.093 113 D HN 0.371 nan 8.370 nan 0.000 0.497 114 V N 2.303 122.095 119.914 -0.202 0.000 2.394 114 V HA 0.222 4.344 4.120 0.002 0.000 0.282 114 V C 0.773 176.707 176.094 -0.266 0.000 1.031 114 V CA -0.843 61.308 62.300 -0.248 0.000 0.881 114 V CB 1.668 33.374 31.823 -0.195 0.000 0.982 114 V HN 0.261 nan 8.190 nan 0.000 0.451 115 L N 4.599 125.632 121.223 -0.316 0.000 2.439 115 L HA 0.265 4.607 4.340 0.002 0.000 0.269 115 L C 0.063 176.781 176.870 -0.254 0.000 1.179 115 L CA -0.202 54.473 54.840 -0.274 0.000 0.828 115 L CB 0.995 42.876 42.059 -0.298 0.000 1.106 115 L HN 0.353 nan 8.230 nan 0.000 0.467 116 V N 1.993 121.788 119.914 -0.199 0.000 2.555 116 V HA 0.263 4.384 4.120 0.002 0.000 0.286 116 V C 0.590 176.612 176.094 -0.120 0.000 1.044 116 V CA -0.031 62.165 62.300 -0.173 0.000 1.026 116 V CB 1.024 32.778 31.823 -0.116 0.000 0.981 116 V HN 1.010 nan 8.190 nan 0.000 0.480 117 T N 3.510 118.006 114.554 -0.098 0.000 2.716 117 T HA 0.832 5.184 4.350 0.002 0.000 0.286 117 T C -0.542 174.154 174.700 -0.008 0.000 1.052 117 T CA -1.006 61.067 62.100 -0.046 0.000 1.024 117 T CB 2.561 71.398 68.868 -0.050 0.000 1.349 117 T HN 0.584 nan 8.240 nan 0.000 0.525 118 R N -0.765 119.746 120.500 0.018 0.000 2.752 118 R HA 0.385 4.727 4.340 0.002 0.000 0.277 118 R C -1.373 174.950 176.300 0.038 0.000 1.024 118 R CA -0.779 55.322 56.100 0.002 0.000 0.866 118 R CB 1.057 31.330 30.300 -0.044 0.000 1.278 118 R HN 0.897 nan 8.270 nan 0.000 0.473 119 E N -0.002 120.202 120.200 0.007 0.000 2.230 119 E HA -0.155 4.196 4.350 0.002 0.000 0.206 119 E C -2.502 174.221 176.600 0.205 0.000 1.309 119 E CA 0.599 57.081 56.400 0.135 0.000 0.697 119 E CB -1.137 28.666 29.700 0.170 0.000 1.146 119 E HN 0.247 nan 8.360 nan 0.000 0.363 120 P HA 0.350 nan 4.420 nan 0.000 0.278 120 P C -0.557 176.562 177.300 -0.303 0.000 1.266 120 P CA -0.219 62.839 63.100 -0.070 0.000 0.807 120 P CB 0.676 32.292 31.700 -0.141 0.000 1.094 121 Y N -3.279 116.581 120.300 -0.734 0.000 2.818 121 Y HA 0.654 5.205 4.550 0.002 0.000 0.341 121 Y C -1.844 173.603 175.900 -0.755 0.000 1.283 121 Y CA -1.320 56.084 58.100 -1.160 0.000 1.075 121 Y CB 0.116 38.219 38.460 -0.596 0.000 1.370 121 Y HN 0.125 nan 8.280 nan 0.000 0.448 122 V N 0.982 120.591 119.914 -0.508 0.000 2.789 122 V HA 0.821 4.943 4.120 0.002 0.000 0.311 122 V C -0.761 175.091 176.094 -0.404 0.000 1.073 122 V CA -0.439 61.508 62.300 -0.588 0.000 0.921 122 V CB 1.574 32.625 31.823 -1.285 0.000 1.009 122 V HN 0.891 nan 8.190 nan 0.000 0.426 123 S N 1.740 117.324 115.700 -0.194 0.000 2.533 123 S HA 0.638 5.110 4.470 0.002 0.000 0.271 123 S C -1.073 173.602 174.600 0.125 0.000 1.143 123 S CA -0.347 57.827 58.200 -0.043 0.000 0.891 123 S CB 1.430 64.456 63.200 -0.290 0.000 1.105 123 S HN 0.841 nan 8.310 nan 0.000 0.468 124 c N 2.967 121.709 118.600 0.237 0.000 2.435 124 c HA 0.750 5.322 4.570 0.002 0.000 0.333 124 c C -0.144 173.973 174.090 0.045 0.000 1.202 124 c CA -0.691 55.772 56.329 0.223 0.000 1.830 124 c CB 0.936 43.683 42.510 0.395 0.000 2.326 124 c HN 0.873 nan 8.230 nan 0.000 0.507 125 D N 1.458 121.721 120.400 -0.227 0.000 2.440 125 D HA 0.361 5.002 4.640 0.002 0.000 0.258 125 D C -1.761 173.950 176.300 -0.981 0.000 1.092 125 D CA -1.678 51.852 54.000 -0.784 0.000 1.016 125 D CB 0.518 41.041 40.800 -0.462 0.000 1.141 125 D HN 0.155 nan 8.370 nan 0.000 0.552 126 P HA -0.051 nan 4.420 nan 0.000 0.222 126 P C 0.056 177.149 177.300 -0.345 0.000 1.147 126 P CA 1.118 63.614 63.100 -1.007 0.000 0.790 126 P CB 0.228 31.365 31.700 -0.938 0.000 0.780 127 D N -2.582 117.643 120.400 -0.292 0.000 2.469 127 D HA 0.132 4.774 4.640 0.002 0.000 0.215 127 D C 0.204 176.448 176.300 -0.093 0.000 1.154 127 D CA -0.058 53.861 54.000 -0.135 0.000 0.832 127 D CB 0.221 40.950 40.800 -0.119 0.000 1.008 127 D HN 0.156 nan 8.370 nan 0.000 0.506 128 E N -0.887 119.251 120.200 -0.102 0.000 2.388 128 E HA 0.409 4.760 4.350 0.002 0.000 0.281 128 E C -1.816 174.769 176.600 -0.026 0.000 1.046 128 E CA -0.790 55.573 56.400 -0.062 0.000 0.825 128 E CB 1.637 31.285 29.700 -0.087 0.000 1.243 128 E HN 0.051 nan 8.360 nan 0.000 0.438 129 c N 2.390 120.992 118.600 0.003 0.000 2.417 129 c HA 0.712 5.283 4.570 0.002 0.000 0.324 129 c C -0.243 173.807 174.090 -0.067 0.000 1.240 129 c CA -0.549 55.812 56.329 0.055 0.000 1.632 129 c CB 0.676 43.316 42.510 0.216 0.000 2.241 129 c HN 0.642 nan 8.230 nan 0.000 0.499 130 R N 1.086 121.553 120.500 -0.056 0.000 2.867 130 R HA 0.664 5.006 4.340 0.002 0.000 0.268 130 R C -1.317 174.849 176.300 -0.224 0.000 1.014 130 R CA -0.653 55.291 56.100 -0.260 0.000 0.946 130 R CB 1.329 31.416 30.300 -0.355 0.000 1.208 130 R HN 0.441 nan 8.270 nan 0.000 0.477 131 F N 1.149 120.571 119.950 -0.880 0.000 2.384 131 F HA 0.397 4.925 4.527 0.002 0.000 0.338 131 F C -0.096 174.777 175.800 -1.544 0.000 1.103 131 F CA -0.806 56.478 58.000 -1.194 0.000 1.157 131 F CB 0.581 38.603 39.000 -1.630 0.000 1.167 131 F HN 0.301 nan 8.300 nan 0.000 0.529 132 Y N 0.173 119.819 120.300 -1.090 0.000 2.576 132 Y HA 0.749 5.300 4.550 0.002 0.000 0.346 132 Y C -0.090 175.454 175.900 -0.594 0.000 1.018 132 Y CA -1.135 56.422 58.100 -0.905 0.000 1.050 132 Y CB 2.048 39.696 38.460 -1.355 0.000 1.280 132 Y HN 0.693 nan 8.280 nan 0.000 0.474 133 A N 0.904 123.718 122.820 -0.010 0.000 2.544 133 A HA 0.636 4.957 4.320 0.002 0.000 0.291 133 A C -2.348 175.317 177.584 0.135 0.000 1.055 133 A CA -0.903 51.206 52.037 0.120 0.000 0.651 133 A CB 0.811 19.988 19.000 0.295 0.000 1.296 133 A HN 0.636 nan 8.150 nan 0.000 0.431 134 L N 2.003 123.302 121.223 0.126 0.000 2.259 134 L HA 0.439 4.781 4.340 0.002 0.000 0.288 134 L C 0.962 177.869 176.870 0.062 0.000 1.051 134 L CA -0.329 54.573 54.840 0.104 0.000 0.824 134 L CB 1.266 43.404 42.059 0.132 0.000 1.206 134 L HN 0.762 nan 8.230 nan 0.000 0.429 135 S N 1.871 117.589 115.700 0.029 0.000 2.576 135 S HA 0.057 4.529 4.470 0.002 0.000 0.272 135 S C 0.798 175.413 174.600 0.026 0.000 1.352 135 S CA -0.189 58.003 58.200 -0.013 0.000 1.021 135 S CB 0.796 63.970 63.200 -0.044 0.000 0.887 135 S HN 0.625 nan 8.310 nan 0.000 0.542 136 Q N 1.335 121.144 119.800 0.016 0.000 2.219 136 Q HA 0.198 4.540 4.340 0.002 0.000 0.209 136 Q C 1.009 177.055 176.000 0.076 0.000 0.854 136 Q CA 0.590 56.433 55.803 0.067 0.000 0.960 136 Q CB 0.576 29.351 28.738 0.062 0.000 1.116 136 Q HN 1.151 nan 8.270 nan 0.000 0.500 137 G N 2.016 110.829 108.800 0.022 0.000 2.272 137 G HA2 -0.250 3.711 3.960 0.002 0.000 0.280 137 G HA3 -0.250 3.711 3.960 0.002 0.000 0.280 137 G C 0.031 174.895 174.900 -0.060 0.000 1.067 137 G CA 1.064 46.163 45.100 -0.001 0.000 0.902 137 G HN 0.348 nan 8.290 nan 0.000 0.500 138 T N -1.397 113.117 114.554 -0.067 0.000 2.827 138 T HA 0.680 5.032 4.350 0.002 0.000 0.328 138 T C 0.364 175.007 174.700 -0.094 0.000 1.598 138 T CA 0.867 62.929 62.100 -0.063 0.000 1.043 138 T CB 1.011 69.886 68.868 0.012 0.000 1.447 138 T HN 1.326 nan 8.240 nan 0.000 0.491 139 T N 1.333 115.830 114.554 -0.095 0.000 2.816 139 T HA 0.471 4.822 4.350 0.002 0.000 0.282 139 T C 1.561 176.169 174.700 -0.153 0.000 0.993 139 T CA -0.423 61.594 62.100 -0.139 0.000 0.994 139 T CB 0.667 69.461 68.868 -0.123 0.000 1.025 139 T HN 0.633 nan 8.240 nan 0.000 0.529 140 I N -0.051 120.382 120.570 -0.228 0.000 2.353 140 I HA -0.032 4.140 4.170 0.002 0.000 0.248 140 I C 2.382 178.356 176.117 -0.238 0.000 1.119 140 I CA 0.855 61.916 61.300 -0.398 0.000 1.417 140 I CB 0.036 37.676 38.000 -0.600 0.000 1.078 140 I HN 0.449 nan 8.210 nan 0.000 0.421 141 R N 1.370 121.829 120.500 -0.069 0.000 2.236 141 R HA 0.128 4.470 4.340 0.002 0.000 0.208 141 R C 0.945 177.265 176.300 0.033 0.000 1.036 141 R CA 0.501 56.626 56.100 0.041 0.000 1.001 141 R CB -1.016 29.303 30.300 0.033 0.000 0.896 141 R HN 0.399 nan 8.270 nan 0.000 0.464 142 G N 0.662 109.462 108.800 -0.000 0.000 2.554 142 G HA2 -0.039 3.922 3.960 0.002 0.000 0.238 142 G HA3 -0.039 3.922 3.960 0.002 0.000 0.238 142 G C 0.531 175.444 174.900 0.021 0.000 1.259 142 G CA -0.399 44.713 45.100 0.020 0.000 0.843 142 G HN 0.117 nan 8.290 nan 0.000 0.582 143 K N -0.097 120.278 120.400 -0.042 0.000 2.283 143 K HA -0.073 4.248 4.320 0.002 0.000 0.202 143 K C 1.572 178.060 176.600 -0.186 0.000 1.048 143 K CA 0.823 57.033 56.287 -0.128 0.000 0.948 143 K CB -0.013 32.356 32.500 -0.218 0.000 0.742 143 K HN 0.588 nan 8.250 nan 0.000 0.458 144 H N -0.019 119.037 119.070 -0.024 0.000 2.556 144 H HA 0.012 4.570 4.556 0.002 0.000 0.268 144 H C 2.011 177.344 175.328 0.008 0.000 0.996 144 H CA 0.983 57.011 56.048 -0.033 0.000 1.157 144 H CB 0.158 29.872 29.762 -0.080 0.000 1.355 144 H HN 0.245 nan 8.280 nan 0.000 0.597 145 S N 0.469 116.239 115.700 0.116 0.000 2.447 145 S HA -0.131 4.340 4.470 0.002 0.000 0.233 145 S C 1.143 175.877 174.600 0.223 0.000 1.006 145 S CA -0.016 58.270 58.200 0.142 0.000 0.957 145 S CB -0.279 62.980 63.200 0.097 0.000 0.773 145 S HN 0.202 nan 8.310 nan 0.000 0.507 146 N N 2.176 120.978 118.700 0.170 0.000 2.434 146 N HA 0.320 5.062 4.740 0.002 0.000 0.268 146 N C 0.960 176.550 175.510 0.133 0.000 1.256 146 N CA 1.276 54.420 53.050 0.157 0.000 0.914 146 N CB 0.034 38.498 38.487 -0.038 0.000 1.088 146 N HN 0.566 nan 8.380 nan 0.000 0.478 147 G N 2.109 111.005 108.800 0.160 0.000 2.179 147 G HA2 -0.266 3.696 3.960 0.002 0.000 0.220 147 G HA3 -0.266 3.696 3.960 0.002 0.000 0.220 147 G C 0.695 175.638 174.900 0.072 0.000 0.990 147 G CA 0.430 45.593 45.100 0.104 0.000 0.646 147 G HN 0.720 nan 8.290 nan 0.000 0.517 148 T N -0.887 113.732 114.554 0.109 0.000 3.215 148 T HA 0.311 4.663 4.350 0.002 0.000 0.254 148 T C 2.125 176.846 174.700 0.036 0.000 1.149 148 T CA 0.785 62.948 62.100 0.104 0.000 1.042 148 T CB 0.183 69.129 68.868 0.131 0.000 0.966 148 T HN 0.591 nan 8.240 nan 0.000 0.534 149 I N 0.646 121.172 120.570 -0.072 0.000 2.493 149 I HA -0.079 4.093 4.170 0.002 0.000 0.254 149 I C 0.527 176.583 176.117 -0.101 0.000 1.160 149 I CA 0.574 61.799 61.300 -0.124 0.000 1.445 149 I CB -0.140 37.739 38.000 -0.202 0.000 1.086 149 I HN 0.261 nan 8.210 nan 0.000 0.433 150 H N 2.025 121.107 119.070 0.019 0.000 3.001 150 H HA -0.036 4.521 4.556 0.002 0.000 0.334 150 H C 0.569 175.883 175.328 -0.022 0.000 1.034 150 H CA 0.324 56.368 56.048 -0.006 0.000 1.420 150 H CB 0.712 30.479 29.762 0.009 0.000 1.405 150 H HN 0.280 nan 8.280 nan 0.000 0.593 151 D N 2.464 122.909 120.400 0.075 0.000 2.213 151 D HA -0.025 4.617 4.640 0.002 0.000 0.205 151 D C 0.270 176.528 176.300 -0.071 0.000 0.961 151 D CA 1.065 55.059 54.000 -0.011 0.000 0.853 151 D CB 0.568 41.327 40.800 -0.068 0.000 0.967 151 D HN 0.424 nan 8.370 nan 0.000 0.496 152 R N 0.332 120.709 120.500 -0.206 0.000 2.472 152 R HA 0.339 4.680 4.340 0.002 0.000 0.294 152 R C -0.628 175.524 176.300 -0.246 0.000 1.243 152 R CA -0.261 55.568 56.100 -0.451 0.000 1.023 152 R CB 1.833 31.408 30.300 -1.208 0.000 1.157 152 R HN -0.034 nan 8.270 nan 0.000 0.530 153 S N 0.921 116.597 115.700 -0.040 0.000 2.709 153 S HA 0.234 4.706 4.470 0.002 0.000 0.302 153 S C 0.525 175.031 174.600 -0.156 0.000 1.127 153 S CA -0.910 57.215 58.200 -0.126 0.000 0.905 153 S CB 2.073 65.226 63.200 -0.078 0.000 1.151 153 S HN 0.437 nan 8.310 nan 0.000 0.510 154 Q N -0.538 118.920 119.800 -0.571 0.000 2.472 154 Q HA 0.177 4.519 4.340 0.002 0.000 0.208 154 Q C -0.014 175.690 176.000 -0.493 0.000 0.958 154 Q CA 1.003 56.498 55.803 -0.513 0.000 0.932 154 Q CB -0.413 27.989 28.738 -0.561 0.000 1.007 154 Q HN 0.798 nan 8.270 nan 0.000 0.508 155 Y N -0.597 119.739 120.300 0.060 0.000 2.468 155 Y HA 0.266 4.818 4.550 0.002 0.000 0.268 155 Y C 0.293 176.210 175.900 0.029 0.000 1.177 155 Y CA -0.430 57.683 58.100 0.022 0.000 1.265 155 Y CB 0.088 38.546 38.460 -0.003 0.000 1.103 155 Y HN -0.125 nan 8.280 nan 0.000 0.522 156 R N 1.140 121.695 120.500 0.092 0.000 2.500 156 R HA 0.789 5.131 4.340 0.002 0.000 0.277 156 R C -0.487 175.840 176.300 0.045 0.000 1.026 156 R CA -0.442 55.715 56.100 0.096 0.000 1.058 156 R CB 1.214 31.607 30.300 0.154 0.000 1.078 156 R HN 0.148 nan 8.270 nan 0.000 0.509 157 A N 1.632 124.469 122.820 0.029 0.000 2.604 157 A HA 0.340 4.662 4.320 0.002 0.000 0.295 157 A C -1.665 175.916 177.584 -0.006 0.000 1.067 157 A CA -0.782 51.245 52.037 -0.016 0.000 0.683 157 A CB 1.377 20.353 19.000 -0.041 0.000 1.281 157 A HN 0.534 nan 8.150 nan 0.000 0.407 158 L N 2.891 124.096 121.223 -0.031 0.000 2.360 158 L HA 0.693 5.035 4.340 0.002 0.000 0.276 158 L C -0.230 176.625 176.870 -0.026 0.000 1.121 158 L CA 0.182 55.027 54.840 0.007 0.000 0.845 158 L CB -0.074 41.995 42.059 0.016 0.000 1.143 158 L HN 0.577 nan 8.230 nan 0.000 0.452 159 I N 1.925 122.504 120.570 0.015 0.000 2.846 159 I HA 0.876 5.047 4.170 0.002 0.000 0.307 159 I C -0.383 175.706 176.117 -0.047 0.000 1.053 159 I CA -0.616 60.684 61.300 -0.000 0.000 1.050 159 I CB 2.186 40.206 38.000 0.034 0.000 1.239 159 I HN 0.654 nan 8.210 nan 0.000 0.439 160 S N 2.308 117.907 115.700 -0.168 0.000 2.599 160 S HA 0.880 5.352 4.470 0.002 0.000 0.287 160 S C -1.375 173.178 174.600 -0.078 0.000 1.105 160 S CA -0.593 57.281 58.200 -0.543 0.000 0.899 160 S CB 1.644 64.095 63.200 -1.248 0.000 1.100 160 S HN 1.074 nan 8.310 nan 0.000 0.482 161 W N -1.156 119.911 121.300 -0.389 0.000 3.066 161 W HA 0.703 5.365 4.660 0.002 0.000 0.330 161 W C -3.626 172.734 176.519 -0.264 0.000 1.253 161 W CA -2.164 55.027 57.345 -0.256 0.000 1.187 161 W CB -0.293 29.056 29.460 -0.185 0.000 1.434 161 W HN 0.511 nan 8.180 nan 0.000 0.572 162 P HA 0.003 nan 4.420 nan 0.000 0.265 162 P C -0.066 176.965 177.300 -0.449 0.000 1.193 162 P CA 0.092 63.056 63.100 -0.227 0.000 0.765 162 P CB 0.467 32.100 31.700 -0.112 0.000 0.823 163 L N 3.897 124.767 121.223 -0.589 0.000 2.667 163 L HA -0.142 4.199 4.340 0.002 0.000 0.278 163 L C 0.838 177.187 176.870 -0.867 0.000 1.217 163 L CA 1.594 55.859 54.840 -0.957 0.000 0.935 163 L CB -0.914 40.780 42.059 -0.609 0.000 1.193 163 L HN 0.566 nan 8.230 nan 0.000 0.493 164 S N 0.640 115.544 115.700 -1.326 0.000 2.769 164 S HA -0.215 4.256 4.470 0.002 0.000 0.264 164 S C 0.578 175.105 174.600 -0.121 0.000 1.288 164 S CA 1.251 59.158 58.200 -0.487 0.000 1.378 164 S CB -1.759 61.276 63.200 -0.276 0.000 1.702 164 S HN 1.068 nan 8.310 nan 0.000 0.656 165 S N 1.946 117.602 115.700 -0.074 0.000 2.624 165 S HA 0.654 5.125 4.470 0.002 0.000 0.263 165 S C -2.491 172.276 174.600 0.279 0.000 1.287 165 S CA -1.223 57.033 58.200 0.094 0.000 0.990 165 S CB 0.624 63.879 63.200 0.091 0.000 0.950 165 S HN 0.204 nan 8.310 nan 0.000 0.561 166 P HA 0.397 nan 4.420 nan 0.000 0.281 166 P C -2.822 174.107 177.300 -0.618 0.000 1.264 166 P CA -2.410 60.650 63.100 -0.067 0.000 0.824 166 P CB -0.265 31.382 31.700 -0.089 0.000 1.092 167 P HA 0.041 nan 4.420 nan 0.000 0.268 167 P C 0.327 177.177 177.300 -0.750 0.000 1.541 167 P CA 0.253 62.383 63.100 -1.616 0.000 1.093 167 P CB -0.295 30.242 31.700 -1.937 0.000 1.551 168 T N 0.490 114.732 114.554 -0.520 0.000 3.130 168 T HA 0.009 4.360 4.350 0.002 0.000 0.206 168 T C 1.014 175.460 174.700 -0.423 0.000 0.785 168 T CA 0.107 61.969 62.100 -0.396 0.000 1.861 168 T CB -0.999 67.712 68.868 -0.263 0.000 2.815 168 T HN 0.157 nan 8.240 nan 0.000 0.379 169 Y N 2.771 123.015 120.300 -0.093 0.000 3.540 169 Y HA -0.341 4.210 4.550 0.002 0.000 0.255 169 Y C 1.670 177.529 175.900 -0.068 0.000 1.241 169 Y CA 1.727 59.783 58.100 -0.072 0.000 1.734 169 Y CB -2.228 36.195 38.460 -0.062 0.000 1.046 169 Y HN 0.837 nan 8.280 nan 0.000 0.621 170 N N -2.179 116.522 118.700 0.001 0.000 2.171 170 N HA 0.190 4.932 4.740 0.002 0.000 0.212 170 N C -0.350 175.152 175.510 -0.013 0.000 1.184 170 N CA 0.105 53.157 53.050 0.003 0.000 0.888 170 N CB 0.418 38.911 38.487 0.011 0.000 1.038 170 N HN 0.006 nan 8.380 nan 0.000 0.517 171 S N 1.197 116.855 115.700 -0.070 0.000 2.475 171 S HA 0.202 4.673 4.470 0.002 0.000 0.281 171 S C -0.385 174.187 174.600 -0.046 0.000 1.198 171 S CA -0.722 57.447 58.200 -0.051 0.000 1.063 171 S CB 1.323 64.427 63.200 -0.159 0.000 0.972 171 S HN 0.327 nan 8.310 nan 0.000 0.486 172 R N 3.112 123.589 120.500 -0.038 0.000 2.294 172 R HA 0.441 4.783 4.340 0.002 0.000 0.319 172 R C -1.169 175.074 176.300 -0.096 0.000 0.984 172 R CA -0.464 55.593 56.100 -0.072 0.000 0.861 172 R CB 0.565 30.814 30.300 -0.086 0.000 1.104 172 R HN 0.432 nan 8.270 nan 0.000 0.451 173 V N 5.410 125.261 119.914 -0.104 0.000 2.455 173 V HA 0.045 4.166 4.120 0.002 0.000 0.273 173 V C 0.818 176.788 176.094 -0.207 0.000 1.045 173 V CA -0.012 62.206 62.300 -0.137 0.000 0.976 173 V CB 1.402 33.148 31.823 -0.128 0.000 0.993 173 V HN 0.899 nan 8.190 nan 0.000 0.475 174 E N 2.781 122.842 120.200 -0.232 0.000 2.140 174 E HA 0.087 4.439 4.350 0.002 0.000 0.191 174 E C 0.458 176.653 176.600 -0.674 0.000 0.973 174 E CA 0.886 57.089 56.400 -0.328 0.000 0.829 174 E CB 0.425 30.033 29.700 -0.154 0.000 0.781 174 E HN 0.914 nan 8.360 nan 0.000 0.466 175 c N -1.032 117.235 118.600 -0.555 0.000 3.216 175 c HA 0.532 5.103 4.570 0.002 0.000 0.346 175 c C -1.024 172.892 174.090 -0.290 0.000 1.384 175 c CA -1.354 54.563 56.329 -0.687 0.000 1.208 175 c CB 0.582 42.557 42.510 -0.892 0.000 1.483 175 c HN 0.004 nan 8.230 nan 0.000 0.453 176 I N 2.308 122.779 120.570 -0.165 0.000 2.359 176 I HA 0.817 4.988 4.170 0.002 0.000 0.294 176 I C 0.797 176.842 176.117 -0.121 0.000 0.987 176 I CA 0.934 62.178 61.300 -0.093 0.000 1.225 176 I CB 0.517 38.495 38.000 -0.035 0.000 1.366 176 I HN 1.458 nan 8.210 nan 0.000 0.466 177 G N 6.303 115.023 108.800 -0.133 0.000 2.320 177 G HA2 0.166 4.127 3.960 0.002 0.000 0.297 177 G HA3 0.166 4.127 3.960 0.002 0.000 0.297 177 G C -1.057 173.770 174.900 -0.123 0.000 1.344 177 G CA -0.619 44.312 45.100 -0.283 0.000 0.851 177 G HN 0.631 nan 8.290 nan 0.000 0.567 178 W N -0.139 121.165 121.300 0.006 0.000 2.653 178 W HA 0.637 5.299 4.660 0.003 0.000 0.391 178 W C -0.063 176.476 176.519 0.034 0.000 0.962 178 W CA -0.012 57.342 57.345 0.014 0.000 1.900 178 W CB 0.426 29.884 29.460 -0.004 0.000 1.176 178 W HN 0.846 nan 8.180 nan 0.000 0.582 179 S N 1.781 117.578 115.700 0.161 0.000 2.543 179 S HA 0.562 5.033 4.470 0.002 0.000 0.273 179 S C -0.713 173.906 174.600 0.032 0.000 1.152 179 S CA -0.002 58.305 58.200 0.178 0.000 0.910 179 S CB 1.524 64.881 63.200 0.261 0.000 1.105 179 S HN 0.269 nan 8.310 nan 0.000 0.465 180 S N 2.267 117.999 115.700 0.054 0.000 2.656 180 S HA 0.891 5.362 4.470 0.002 0.000 0.273 180 S C -0.771 173.787 174.600 -0.070 0.000 1.168 180 S CA -0.466 57.745 58.200 0.019 0.000 0.817 180 S CB 1.696 64.967 63.200 0.118 0.000 1.146 180 S HN 0.941 nan 8.310 nan 0.000 0.475 181 T N -0.172 114.333 114.554 -0.081 0.000 2.802 181 T HA 0.763 5.115 4.350 0.002 0.000 0.311 181 T C -1.771 172.898 174.700 -0.052 0.000 1.405 181 T CA -0.131 61.855 62.100 -0.190 0.000 1.016 181 T CB 1.543 70.260 68.868 -0.252 0.000 1.352 181 T HN 1.360 nan 8.240 nan 0.000 0.498 182 S N 0.350 116.011 115.700 -0.065 0.000 2.542 182 S HA 0.717 5.188 4.470 0.002 0.000 0.276 182 S C -1.469 173.112 174.600 -0.032 0.000 1.148 182 S CA -0.363 57.822 58.200 -0.026 0.000 0.886 182 S CB 0.192 63.359 63.200 -0.055 0.000 1.109 182 S HN 1.396 nan 8.310 nan 0.000 0.458 183 c N 2.821 121.441 118.600 0.034 0.000 3.284 183 c HA 0.677 5.248 4.570 0.002 0.000 0.338 183 c C -1.040 173.159 174.090 0.181 0.000 1.237 183 c CA -0.907 55.492 56.329 0.116 0.000 1.276 183 c CB 0.894 43.485 42.510 0.136 0.000 1.601 183 c HN 0.988 nan 8.230 nan 0.000 0.494 184 H N 1.568 120.750 119.070 0.187 0.000 2.473 184 H HA 0.353 4.910 4.556 0.002 0.000 0.327 184 H C -0.041 175.503 175.328 0.360 0.000 1.105 184 H CA 0.615 56.768 56.048 0.175 0.000 1.280 184 H CB 1.949 31.690 29.762 -0.034 0.000 1.450 184 H HN 0.958 nan 8.280 nan 0.000 0.492 185 D N 1.920 122.540 120.400 0.366 0.000 2.349 185 D HA 0.128 4.769 4.640 0.002 0.000 0.214 185 D C 1.438 178.164 176.300 0.710 0.000 1.063 185 D CA 0.567 54.874 54.000 0.512 0.000 0.847 185 D CB 0.514 41.569 40.800 0.424 0.000 0.933 185 D HN 0.845 nan 8.370 nan 0.000 0.513 186 G N 0.358 109.675 108.800 0.861 0.000 2.313 186 G HA2 -0.310 3.652 3.960 0.002 0.000 0.215 186 G HA3 -0.310 3.652 3.960 0.002 0.000 0.215 186 G C 1.208 176.360 174.900 0.421 0.000 1.023 186 G CA 0.232 45.749 45.100 0.695 0.000 0.626 186 G HN 0.382 nan 8.290 nan 0.000 0.503 187 K N -0.646 119.955 120.400 0.334 0.000 2.240 187 K HA 0.390 4.712 4.320 0.002 0.000 0.202 187 K C 0.956 177.559 176.600 0.005 0.000 1.053 187 K CA 1.304 57.669 56.287 0.129 0.000 0.973 187 K CB 0.562 33.075 32.500 0.022 0.000 0.924 187 K HN 0.318 nan 8.250 nan 0.000 0.477 188 T N -0.731 113.632 114.554 -0.318 0.000 2.711 188 T HA 0.299 4.651 4.350 0.002 0.000 0.302 188 T C -1.837 172.261 174.700 -1.003 0.000 1.373 188 T CA -0.783 60.892 62.100 -0.709 0.000 1.000 188 T CB 1.597 70.154 68.868 -0.518 0.000 1.483 188 T HN 0.070 nan 8.240 nan 0.000 0.499 189 R N 1.586 121.661 120.500 -0.709 0.000 2.474 189 R HA 0.692 5.034 4.340 0.002 0.000 0.295 189 R C -0.471 175.724 176.300 -0.174 0.000 0.980 189 R CA -0.631 55.258 56.100 -0.352 0.000 0.934 189 R CB 1.136 31.371 30.300 -0.108 0.000 1.101 189 R HN 0.699 nan 8.270 nan 0.000 0.469 190 M N 2.993 122.617 119.600 0.041 0.000 2.268 190 M HA 0.352 4.833 4.480 0.002 0.000 0.344 190 M C -1.388 174.959 176.300 0.078 0.000 1.106 190 M CA -0.103 55.294 55.300 0.161 0.000 1.010 190 M CB 1.732 34.453 32.600 0.202 0.000 1.649 190 M HN 0.581 nan 8.290 nan 0.000 0.443 191 S N 5.506 121.265 115.700 0.098 0.000 2.526 191 S HA 0.718 5.189 4.470 0.002 0.000 0.293 191 S C -0.918 173.717 174.600 0.058 0.000 1.092 191 S CA -0.692 57.537 58.200 0.047 0.000 0.980 191 S CB 1.599 64.798 63.200 -0.002 0.000 1.048 191 S HN 0.711 nan 8.310 nan 0.000 0.483 192 I N 1.672 122.247 120.570 0.008 0.000 2.498 192 I HA 0.476 4.648 4.170 0.002 0.000 0.290 192 I C -1.000 175.119 176.117 0.003 0.000 1.032 192 I CA -0.453 60.861 61.300 0.022 0.000 1.073 192 I CB 1.732 39.714 38.000 -0.030 0.000 1.251 192 I HN 0.504 nan 8.210 nan 0.000 0.426 193 c N 6.626 125.234 118.600 0.015 0.000 2.498 193 c HA 0.620 5.191 4.570 0.002 0.000 0.316 193 c C -0.069 173.941 174.090 -0.133 0.000 1.209 193 c CA -0.593 55.694 56.329 -0.069 0.000 1.518 193 c CB 1.385 43.836 42.510 -0.099 0.000 2.147 193 c HN 0.544 nan 8.230 nan 0.000 0.483 194 I N 3.262 123.652 120.570 -0.300 0.000 2.412 194 I HA 0.597 4.769 4.170 0.002 0.000 0.296 194 I C 0.345 175.828 176.117 -1.057 0.000 0.987 194 I CA 0.431 61.419 61.300 -0.519 0.000 1.180 194 I CB 1.693 39.403 38.000 -0.484 0.000 1.340 194 I HN 0.819 nan 8.210 nan 0.000 0.455 195 S N 3.777 118.968 115.700 -0.848 0.000 2.697 195 S HA 1.017 5.488 4.470 0.002 0.000 0.289 195 S C -0.393 174.053 174.600 -0.257 0.000 1.149 195 S CA -0.236 57.447 58.200 -0.862 0.000 0.850 195 S CB 2.225 65.189 63.200 -0.393 0.000 1.151 195 S HN 1.329 nan 8.310 nan 0.000 0.491 196 G N 0.367 109.274 108.800 0.178 0.000 2.381 196 G HA2 0.248 4.209 3.960 0.002 0.000 0.672 196 G HA3 0.248 4.209 3.960 0.002 0.000 0.672 196 G C -3.490 171.630 174.900 0.367 0.000 1.324 196 G CA -0.392 44.848 45.100 0.233 0.000 0.975 196 G HN 0.788 nan 8.290 nan 0.000 0.593 197 P HA 0.263 nan 4.420 nan 0.000 0.274 197 P C 0.600 177.941 177.300 0.068 0.000 1.256 197 P CA -0.423 62.722 63.100 0.074 0.000 0.795 197 P CB 0.603 32.319 31.700 0.027 0.000 1.038 198 N N 1.155 119.839 118.700 -0.026 0.000 2.137 198 N HA -0.177 4.565 4.740 0.002 0.000 0.190 198 N C 1.106 176.607 175.510 -0.014 0.000 1.017 198 N CA 1.585 54.608 53.050 -0.046 0.000 0.859 198 N CB -0.930 37.504 38.487 -0.090 0.000 1.002 198 N HN 0.573 nan 8.380 nan 0.000 0.428 199 N N -0.724 117.968 118.700 -0.013 0.000 2.322 199 N HA 0.033 4.775 4.740 0.002 0.000 0.194 199 N C -0.281 175.224 175.510 -0.009 0.000 1.126 199 N CA 0.180 53.220 53.050 -0.017 0.000 0.845 199 N CB 0.082 38.558 38.487 -0.018 0.000 0.976 199 N HN -0.044 nan 8.380 nan 0.000 0.475 200 N N -0.309 118.397 118.700 0.011 0.000 2.550 200 N HA 0.261 5.003 4.740 0.002 0.000 0.277 200 N C -1.285 174.237 175.510 0.020 0.000 1.595 200 N CA -0.160 52.894 53.050 0.007 0.000 0.888 200 N CB 0.878 39.370 38.487 0.009 0.000 1.424 200 N HN 0.348 nan 8.380 nan 0.000 0.501 201 A N 0.399 123.239 122.820 0.034 0.000 2.332 201 A HA 0.743 5.065 4.320 0.002 0.000 0.258 201 A C 0.321 177.865 177.584 -0.067 0.000 1.087 201 A CA -0.070 51.989 52.037 0.038 0.000 0.802 201 A CB 0.402 19.501 19.000 0.166 0.000 1.042 201 A HN 0.327 nan 8.150 nan 0.000 0.489 202 S N -0.584 115.047 115.700 -0.115 0.000 2.541 202 S HA 0.748 5.219 4.470 0.002 0.000 0.271 202 S C -0.560 173.951 174.600 -0.149 0.000 1.133 202 S CA -0.139 57.989 58.200 -0.121 0.000 0.876 202 S CB 1.451 64.605 63.200 -0.078 0.000 1.105 202 S HN 1.892 nan 8.310 nan 0.000 0.470 203 A N 1.731 124.478 122.820 -0.120 0.000 2.301 203 A HA 0.756 5.078 4.320 0.002 0.000 0.312 203 A C -0.525 177.040 177.584 -0.032 0.000 1.182 203 A CA -0.751 51.247 52.037 -0.064 0.000 0.826 203 A CB 0.602 19.587 19.000 -0.024 0.000 1.134 203 A HN 1.037 nan 8.150 nan 0.000 0.501 204 V N 3.632 123.561 119.914 0.025 0.000 2.448 204 V HA 0.346 4.468 4.120 0.002 0.000 0.295 204 V C -0.693 175.480 176.094 0.132 0.000 1.025 204 V CA -0.212 62.120 62.300 0.053 0.000 0.859 204 V CB 1.251 33.146 31.823 0.121 0.000 0.988 204 V HN 0.712 nan 8.190 nan 0.000 0.431 205 I N 4.599 125.175 120.570 0.010 0.000 2.312 205 I HA 0.398 4.570 4.170 0.002 0.000 0.290 205 I C -0.573 175.565 176.117 0.034 0.000 1.008 205 I CA 0.109 61.403 61.300 -0.010 0.000 1.226 205 I CB 0.939 38.793 38.000 -0.244 0.000 1.371 205 I HN 0.514 nan 8.210 nan 0.000 0.468 206 W N 6.667 127.941 121.300 -0.044 0.000 2.496 206 W HA 0.533 5.195 4.660 0.002 0.000 0.327 206 W C -0.708 175.861 176.519 0.085 0.000 1.086 206 W CA -0.561 56.792 57.345 0.013 0.000 1.222 206 W CB 0.815 30.273 29.460 -0.005 0.000 1.304 206 W HN 0.285 nan 8.180 nan 0.000 0.547 207 Y N 3.211 123.600 120.300 0.149 0.000 2.401 207 Y HA 0.220 4.771 4.550 0.002 0.000 0.330 207 Y C 0.287 176.237 175.900 0.083 0.000 1.071 207 Y CA -1.482 56.668 58.100 0.082 0.000 1.049 207 Y CB 1.142 39.628 38.460 0.043 0.000 1.239 207 Y HN 0.599 nan 8.280 nan 0.000 0.437 208 N N 4.058 122.502 118.700 -0.426 0.000 2.758 208 N HA -0.250 4.492 4.740 0.002 0.000 0.248 208 N C -0.266 175.233 175.510 -0.018 0.000 1.076 208 N CA 1.543 54.441 53.050 -0.254 0.000 0.696 208 N CB -0.675 37.682 38.487 -0.215 0.000 0.979 208 N HN 0.907 nan 8.380 nan 0.000 0.550 209 R N -2.514 118.035 120.500 0.081 0.000 3.758 209 R HA -0.257 4.085 4.340 0.002 0.000 0.299 209 R C -0.570 175.975 176.300 0.408 0.000 1.182 209 R CA 1.518 57.759 56.100 0.234 0.000 0.809 209 R CB -1.656 28.709 30.300 0.109 0.000 1.249 209 R HN 0.535 nan 8.270 nan 0.000 0.497 210 R N 0.255 120.937 120.500 0.303 0.000 2.686 210 R HA 0.372 4.713 4.340 0.002 0.000 0.283 210 R C -2.595 173.500 176.300 -0.341 0.000 0.978 210 R CA -2.179 53.928 56.100 0.012 0.000 0.897 210 R CB 2.124 32.416 30.300 -0.014 0.000 1.192 210 R HN -0.157 nan 8.270 nan 0.000 0.457 211 P HA 0.032 nan 4.420 nan 0.000 0.271 211 P C -0.072 176.966 177.300 -0.436 0.000 1.220 211 P CA -0.008 62.450 63.100 -1.071 0.000 0.768 211 P CB 1.314 32.318 31.700 -1.161 0.000 0.848 212 V N 2.345 122.096 119.914 -0.273 0.000 3.058 212 V HA 0.144 4.265 4.120 0.002 0.000 0.233 212 V C 0.853 176.897 176.094 -0.084 0.000 1.255 212 V CA 1.221 63.451 62.300 -0.117 0.000 1.267 212 V CB 0.134 31.942 31.823 -0.024 0.000 1.049 212 V HN 0.500 nan 8.190 nan 0.000 0.486 213 T N 0.876 115.387 114.554 -0.072 0.000 2.900 213 T HA 0.703 5.054 4.350 0.002 0.000 0.295 213 T C -1.264 173.414 174.700 -0.037 0.000 1.044 213 T CA -0.414 61.676 62.100 -0.016 0.000 0.995 213 T CB 2.537 71.453 68.868 0.081 0.000 1.072 213 T HN 0.223 nan 8.240 nan 0.000 0.473 214 E N 1.175 121.362 120.200 -0.021 0.000 2.266 214 E HA 0.695 5.047 4.350 0.002 0.000 0.268 214 E C -0.998 175.585 176.600 -0.028 0.000 0.879 214 E CA -0.564 55.815 56.400 -0.035 0.000 0.762 214 E CB 2.006 31.679 29.700 -0.045 0.000 1.199 214 E HN 0.459 nan 8.360 nan 0.000 0.422 215 I N 1.726 122.258 120.570 -0.064 0.000 2.478 215 I HA 0.294 4.465 4.170 0.002 0.000 0.287 215 I C -0.296 175.780 176.117 -0.069 0.000 1.042 215 I CA -0.676 60.573 61.300 -0.084 0.000 1.067 215 I CB 1.594 39.453 38.000 -0.234 0.000 1.233 215 I HN 0.407 nan 8.210 nan 0.000 0.431 216 N N 3.145 121.835 118.700 -0.017 0.000 2.513 216 N HA 0.125 4.867 4.740 0.002 0.000 0.274 216 N C 0.014 175.508 175.510 -0.026 0.000 1.189 216 N CA -0.154 52.882 53.050 -0.023 0.000 0.975 216 N CB 1.241 39.730 38.487 0.005 0.000 1.157 216 N HN 0.574 nan 8.380 nan 0.000 0.465 217 T N 1.612 116.100 114.554 -0.110 0.000 2.946 217 T HA -0.070 4.281 4.350 0.002 0.000 0.312 217 T C 0.944 175.600 174.700 -0.075 0.000 1.066 217 T CA 0.389 62.344 62.100 -0.242 0.000 1.138 217 T CB 0.061 68.813 68.868 -0.193 0.000 1.014 217 T HN 0.671 nan 8.240 nan 0.000 0.544 218 W N 3.185 124.431 121.300 -0.091 0.000 2.915 218 W HA 0.605 5.266 4.660 0.002 0.000 0.276 218 W C 1.369 177.862 176.519 -0.044 0.000 1.215 218 W CA 0.087 57.382 57.345 -0.083 0.000 1.514 218 W CB -0.087 29.287 29.460 -0.143 0.000 1.017 218 W HN 0.678 nan 8.180 nan 0.000 0.598 219 A N 0.790 123.531 122.820 -0.131 0.000 2.469 219 A HA 0.380 4.701 4.320 0.002 0.000 0.245 219 A C 1.131 178.670 177.584 -0.076 0.000 1.221 219 A CA -0.389 51.623 52.037 -0.041 0.000 0.946 219 A CB -0.293 18.690 19.000 -0.029 0.000 1.049 219 A HN 0.183 nan 8.150 nan 0.000 0.529 220 R N -0.333 120.100 120.500 -0.111 0.000 3.416 220 R HA -0.193 4.148 4.340 0.002 0.000 0.263 220 R C -0.362 175.896 176.300 -0.069 0.000 1.053 220 R CA 1.200 57.256 56.100 -0.074 0.000 0.705 220 R CB -2.456 27.824 30.300 -0.033 0.000 1.124 220 R HN 0.721 nan 8.270 nan 0.000 0.444 221 N N 0.387 119.029 118.700 -0.097 0.000 2.751 221 N HA 0.206 4.948 4.740 0.002 0.000 0.238 221 N C -0.453 175.015 175.510 -0.070 0.000 1.351 221 N CA -0.465 52.542 53.050 -0.071 0.000 0.751 221 N CB 0.525 38.977 38.487 -0.058 0.000 1.342 221 N HN 0.271 nan 8.380 nan 0.000 0.540 222 I N 1.319 121.866 120.570 -0.038 0.000 7.316 222 I HA -0.298 3.873 4.170 0.002 0.000 0.126 222 I C -0.140 176.012 176.117 0.058 0.000 1.806 222 I CA 0.118 61.432 61.300 0.024 0.000 2.125 222 I CB -0.936 37.030 38.000 -0.058 0.000 3.572 222 I HN 0.499 nan 8.210 nan 0.000 0.196 223 L N 6.003 127.227 121.223 0.001 0.000 2.578 223 L HA 0.224 4.566 4.340 0.002 0.000 0.279 223 L C 0.821 177.757 176.870 0.110 0.000 1.227 223 L CA 0.950 55.706 54.840 -0.139 0.000 0.900 223 L CB 0.180 42.065 42.059 -0.289 0.000 1.144 223 L HN 0.575 nan 8.230 nan 0.000 0.496 224 R N 2.422 122.995 120.500 0.122 0.000 2.716 224 R HA 0.715 5.057 4.340 0.002 0.000 0.271 224 R C -1.029 175.354 176.300 0.138 0.000 1.028 224 R CA -0.680 55.539 56.100 0.198 0.000 0.883 224 R CB 1.384 31.814 30.300 0.216 0.000 1.250 224 R HN 0.566 nan 8.270 nan 0.000 0.465 225 T N -1.315 113.260 114.554 0.036 0.000 2.591 225 T HA 0.179 4.530 4.350 0.002 0.000 0.274 225 T C 0.474 175.104 174.700 -0.116 0.000 0.945 225 T CA -0.376 61.625 62.100 -0.164 0.000 1.087 225 T CB 1.530 70.093 68.868 -0.509 0.000 1.416 225 T HN 0.658 nan 8.240 nan 0.000 0.514 226 Q N 0.085 119.764 119.800 -0.201 0.000 2.061 226 Q HA -0.073 4.268 4.340 0.002 0.000 0.204 226 Q C -0.063 175.864 176.000 -0.121 0.000 0.984 226 Q CA 1.660 57.365 55.803 -0.164 0.000 0.846 226 Q CB 0.013 28.616 28.738 -0.224 0.000 0.902 226 Q HN 0.624 nan 8.270 nan 0.000 0.421 227 E N -0.710 119.400 120.200 -0.151 0.000 3.413 227 E HA -0.149 4.202 4.350 0.002 0.000 0.300 227 E C -0.540 175.855 176.600 -0.342 0.000 0.891 227 E CA 1.139 57.491 56.400 -0.080 0.000 1.050 227 E CB -2.123 27.691 29.700 0.190 0.000 1.534 227 E HN 0.469 nan 8.360 nan 0.000 0.436 228 S N -1.530 113.748 115.700 -0.703 0.000 2.643 228 S HA 0.485 4.956 4.470 0.002 0.000 0.270 228 S C -0.278 173.836 174.600 -0.810 0.000 1.166 228 S CA -0.635 57.036 58.200 -0.882 0.000 0.815 228 S CB 2.086 65.235 63.200 -0.085 0.000 1.139 228 S HN 0.228 nan 8.310 nan 0.000 0.472 229 E N -0.003 119.945 120.200 -0.420 0.000 2.415 229 E HA 0.395 4.746 4.350 0.002 0.000 0.262 229 E C 0.448 176.983 176.600 -0.109 0.000 1.038 229 E CA -0.788 55.500 56.400 -0.186 0.000 0.921 229 E CB 0.096 29.812 29.700 0.026 0.000 0.950 229 E HN 0.824 nan 8.360 nan 0.000 0.438 230 c N 1.514 120.072 118.600 -0.071 0.000 2.411 230 c HA 0.761 5.332 4.570 0.002 0.000 0.358 230 c C 0.131 174.247 174.090 0.043 0.000 1.349 230 c CA -0.942 55.372 56.329 -0.024 0.000 2.326 230 c CB 0.119 42.625 42.510 -0.006 0.000 2.166 230 c HN 0.590 nan 8.230 nan 0.000 0.609 231 V N -0.199 119.748 119.914 0.055 0.000 2.760 231 V HA 0.529 4.651 4.120 0.002 0.000 0.309 231 V C -0.276 175.885 176.094 0.110 0.000 1.077 231 V CA -0.205 62.142 62.300 0.078 0.000 0.910 231 V CB 1.299 33.143 31.823 0.035 0.000 1.008 231 V HN 1.198 nan 8.190 nan 0.000 0.424 232 c N 3.168 121.856 118.600 0.147 0.000 2.529 232 c HA 0.721 5.293 4.570 0.002 0.000 0.329 232 c C -0.332 173.875 174.090 0.194 0.000 1.194 232 c CA -0.551 55.878 56.329 0.167 0.000 1.779 232 c CB 1.169 43.798 42.510 0.199 0.000 2.322 232 c HN 1.010 nan 8.230 nan 0.000 0.500 233 H N 2.332 121.441 119.070 0.065 0.000 3.096 233 H HA 0.193 4.751 4.556 0.003 0.000 0.335 233 H C -0.088 175.259 175.328 0.032 0.000 0.990 233 H CA 0.044 56.130 56.048 0.064 0.000 1.393 233 H CB 0.761 30.559 29.762 0.060 0.000 1.742 233 H HN 0.880 nan 8.280 nan 0.000 0.501 234 N N 3.407 121.908 118.700 -0.331 0.000 2.727 234 N HA -0.215 4.526 4.740 0.002 0.000 0.249 234 N C 1.063 176.344 175.510 -0.383 0.000 1.048 234 N CA 2.212 55.136 53.050 -0.211 0.000 0.714 234 N CB -1.257 37.095 38.487 -0.224 0.000 0.959 234 N HN 1.159 nan 8.380 nan 0.000 0.544 235 G N -2.998 105.435 108.800 -0.611 0.000 2.253 235 G HA2 -0.291 3.670 3.960 0.002 0.000 0.251 235 G HA3 -0.291 3.670 3.960 0.002 0.000 0.251 235 G C 0.036 174.684 174.900 -0.420 0.000 0.998 235 G CA 0.263 44.661 45.100 -1.170 0.000 0.621 235 G HN 0.835 nan 8.290 nan 0.000 0.524 236 V N 1.452 121.269 119.914 -0.161 0.000 2.385 236 V HA 0.454 4.576 4.120 0.002 0.000 0.269 236 V C 0.524 176.687 176.094 0.116 0.000 1.043 236 V CA -0.199 62.115 62.300 0.023 0.000 0.906 236 V CB 1.196 33.074 31.823 0.090 0.000 0.995 236 V HN 0.466 nan 8.190 nan 0.000 0.467 237 c N 7.708 126.406 118.600 0.165 0.000 2.301 237 c HA 0.434 5.005 4.570 0.002 0.000 0.313 237 c C -2.334 171.885 174.090 0.215 0.000 1.121 237 c CA -1.652 54.791 56.329 0.189 0.000 1.507 237 c CB 0.265 42.896 42.510 0.202 0.000 1.975 237 c HN 0.608 nan 8.230 nan 0.000 0.425 238 P HA 0.354 nan 4.420 nan 0.000 0.271 238 P C -0.582 176.714 177.300 -0.006 0.000 1.216 238 P CA 0.143 63.189 63.100 -0.089 0.000 0.776 238 P CB 0.763 32.342 31.700 -0.202 0.000 0.881 239 V N 3.707 123.631 119.914 0.018 0.000 2.760 239 V HA 0.282 4.403 4.120 0.002 0.000 0.309 239 V C -0.208 175.871 176.094 -0.024 0.000 1.077 239 V CA -0.754 61.559 62.300 0.022 0.000 0.910 239 V CB 2.558 34.484 31.823 0.171 0.000 1.008 239 V HN 0.185 nan 8.190 nan 0.000 0.424 240 V N 4.995 124.818 119.914 -0.151 0.000 2.394 240 V HA 0.579 4.700 4.120 0.002 0.000 0.282 240 V C -0.651 175.372 176.094 -0.118 0.000 1.031 240 V CA -0.290 61.973 62.300 -0.061 0.000 0.881 240 V CB 1.192 32.964 31.823 -0.085 0.000 0.982 240 V HN 0.652 nan 8.190 nan 0.000 0.451 241 F N 1.562 121.602 119.950 0.150 0.000 2.579 241 F HA 0.747 5.275 4.527 0.002 0.000 0.324 241 F C 0.466 176.395 175.800 0.215 0.000 1.058 241 F CA -0.541 57.578 58.000 0.198 0.000 0.944 241 F CB 2.492 41.720 39.000 0.379 0.000 1.245 241 F HN 0.322 nan 8.300 nan 0.000 0.477 242 T N 0.762 115.511 114.554 0.324 0.000 2.912 242 T HA 0.428 4.780 4.350 0.002 0.000 0.299 242 T C -1.947 172.771 174.700 0.030 0.000 1.052 242 T CA -0.683 61.531 62.100 0.189 0.000 0.996 242 T CB 2.004 70.907 68.868 0.058 0.000 1.070 242 T HN 0.453 nan 8.240 nan 0.000 0.465 243 D N 0.361 120.736 120.400 -0.043 0.000 2.964 243 D HA 0.663 5.304 4.640 0.002 0.000 0.234 243 D C 0.018 176.256 176.300 -0.103 0.000 1.223 243 D CA 0.459 54.289 54.000 -0.284 0.000 0.889 243 D CB 1.770 41.995 40.800 -0.958 0.000 1.609 243 D HN 0.981 nan 8.370 nan 0.000 0.523 244 G N 1.157 109.910 108.800 -0.078 0.000 2.331 244 G HA2 0.171 4.132 3.960 0.002 0.000 0.402 244 G HA3 0.171 4.132 3.960 0.002 0.000 0.402 244 G C -0.669 174.232 174.900 0.001 0.000 1.275 244 G CA -0.243 44.841 45.100 -0.025 0.000 1.003 244 G HN 0.574 nan 8.290 nan 0.000 0.500 245 S N -0.369 115.330 115.700 -0.002 0.000 2.558 245 S HA 0.456 4.928 4.470 0.002 0.000 0.288 245 S C 1.636 176.289 174.600 0.088 0.000 1.318 245 S CA 1.029 59.224 58.200 -0.010 0.000 1.056 245 S CB 0.833 63.977 63.200 -0.092 0.000 0.853 245 S HN 2.127 nan 8.310 nan 0.000 0.505 246 A N 3.049 125.898 122.820 0.050 0.000 2.218 246 A HA 0.197 4.518 4.320 0.002 0.000 0.209 246 A C 1.451 178.958 177.584 -0.128 0.000 1.168 246 A CA 0.830 52.920 52.037 0.089 0.000 0.804 246 A CB -0.249 18.793 19.000 0.069 0.000 0.834 246 A HN 1.005 nan 8.150 nan 0.000 0.482 247 T N -3.897 110.543 114.554 -0.189 0.000 3.380 247 T HA 0.557 4.908 4.350 0.002 0.000 0.289 247 T C 0.278 174.573 174.700 -0.675 0.000 1.012 247 T CA 0.294 62.234 62.100 -0.267 0.000 0.944 247 T CB 0.148 68.956 68.868 -0.101 0.000 1.172 247 T HN 0.939 nan 8.240 nan 0.000 0.502 248 G N 1.280 109.488 108.800 -0.986 0.000 2.430 248 G HA2 0.587 4.548 3.960 0.002 0.000 0.300 248 G HA3 0.587 4.548 3.960 0.002 0.000 0.300 248 G C -3.348 170.987 174.900 -0.942 0.000 1.330 248 G CA -1.139 43.041 45.100 -1.533 0.000 0.813 248 G HN 0.003 nan 8.290 nan 0.000 0.487 249 P HA 0.432 nan 4.420 nan 0.000 0.265 249 P C -0.098 177.182 177.300 -0.033 0.000 1.187 249 P CA 0.501 63.498 63.100 -0.172 0.000 0.766 249 P CB 1.250 32.903 31.700 -0.079 0.000 0.820 250 A N 2.456 125.309 122.820 0.055 0.000 2.524 250 A HA 0.563 4.884 4.320 0.002 0.000 0.286 250 A C -1.014 176.616 177.584 0.077 0.000 1.203 250 A CA -0.626 51.434 52.037 0.038 0.000 0.736 250 A CB 1.156 20.157 19.000 0.001 0.000 1.322 250 A HN 0.480 nan 8.150 nan 0.000 0.424 251 E N 0.923 121.211 120.200 0.147 0.000 2.121 251 E HA 0.396 4.747 4.350 0.002 0.000 0.255 251 E C -1.120 175.706 176.600 0.376 0.000 0.906 251 E CA -0.245 56.315 56.400 0.267 0.000 0.745 251 E CB 1.371 31.315 29.700 0.407 0.000 1.155 251 E HN 0.480 nan 8.360 nan 0.000 0.424 252 T N 3.100 117.786 114.554 0.220 0.000 2.837 252 T HA 0.406 4.757 4.350 0.002 0.000 0.285 252 T C 0.003 174.812 174.700 0.182 0.000 0.984 252 T CA -0.461 61.767 62.100 0.214 0.000 1.049 252 T CB 0.776 69.695 68.868 0.084 0.000 0.947 252 T HN 0.245 nan 8.240 nan 0.000 0.472 253 R N 1.949 122.585 120.500 0.227 0.000 2.744 253 R HA 0.572 4.914 4.340 0.002 0.000 0.279 253 R C -1.302 175.092 176.300 0.156 0.000 0.977 253 R CA -0.994 55.156 56.100 0.083 0.000 0.906 253 R CB 1.675 31.795 30.300 -0.300 0.000 1.197 253 R HN 0.376 nan 8.270 nan 0.000 0.463 254 I N 2.809 123.376 120.570 -0.005 0.000 2.328 254 I HA 0.245 4.417 4.170 0.002 0.000 0.287 254 I C -0.827 175.163 176.117 -0.211 0.000 1.012 254 I CA -0.428 60.788 61.300 -0.138 0.000 1.195 254 I CB 0.564 38.324 38.000 -0.399 0.000 1.350 254 I HN 0.388 nan 8.210 nan 0.000 0.464 255 Y N 5.675 125.858 120.300 -0.195 0.000 2.323 255 Y HA 0.443 4.994 4.550 0.002 0.000 0.331 255 Y C -0.659 174.894 175.900 -0.579 0.000 1.092 255 Y CA -0.251 57.658 58.100 -0.318 0.000 1.150 255 Y CB 1.106 39.318 38.460 -0.415 0.000 1.200 255 Y HN 0.370 nan 8.280 nan 0.000 0.472 256 Y N 3.985 124.154 120.300 -0.218 0.000 2.402 256 Y HA 0.383 4.934 4.550 0.002 0.000 0.332 256 Y C -0.911 174.873 175.900 -0.193 0.000 0.960 256 Y CA -0.892 57.130 58.100 -0.130 0.000 1.228 256 Y CB 0.229 38.641 38.460 -0.080 0.000 1.120 256 Y HN 0.397 nan 8.280 nan 0.000 0.491 257 F N 2.365 122.434 119.950 0.199 0.000 2.399 257 F HA 0.590 5.119 4.527 0.002 0.000 0.328 257 F C 0.086 175.902 175.800 0.027 0.000 1.084 257 F CA -1.118 56.954 58.000 0.121 0.000 1.053 257 F CB 1.608 40.671 39.000 0.104 0.000 1.209 257 F HN 0.182 nan 8.300 nan 0.000 0.502 258 K N 1.378 121.869 120.400 0.152 0.000 2.615 258 K HA 0.261 4.583 4.320 0.002 0.000 0.249 258 K C -0.832 175.659 176.600 -0.181 0.000 0.977 258 K CA -0.377 55.879 56.287 -0.050 0.000 0.833 258 K CB 0.878 33.331 32.500 -0.078 0.000 1.208 258 K HN 0.751 nan 8.250 nan 0.000 0.443 259 E N 2.492 122.402 120.200 -0.483 0.000 2.476 259 E HA -0.256 4.095 4.350 0.002 0.000 0.251 259 E C 0.478 176.563 176.600 -0.858 0.000 1.130 259 E CA 0.789 56.519 56.400 -1.117 0.000 0.736 259 E CB -1.428 28.023 29.700 -0.414 0.000 1.298 259 E HN 1.163 nan 8.360 nan 0.000 0.400 260 G N -0.172 108.331 108.800 -0.494 0.000 2.189 260 G HA2 -0.388 3.573 3.960 0.002 0.000 0.267 260 G HA3 -0.388 3.573 3.960 0.002 0.000 0.267 260 G C 0.187 175.121 174.900 0.058 0.000 0.975 260 G CA 1.073 46.099 45.100 -0.125 0.000 0.644 260 G HN 0.292 nan 8.290 nan 0.000 0.537 261 K N -0.383 120.075 120.400 0.096 0.000 2.118 261 K HA 0.676 4.997 4.320 0.002 0.000 0.254 261 K C 0.273 177.036 176.600 0.273 0.000 0.961 261 K CA -1.016 55.369 56.287 0.163 0.000 0.876 261 K CB 1.672 34.211 32.500 0.064 0.000 1.077 261 K HN 0.154 nan 8.250 nan 0.000 0.440 262 I N 3.833 124.540 120.570 0.229 0.000 2.379 262 I HA -0.025 4.147 4.170 0.002 0.000 0.290 262 I C 1.123 177.285 176.117 0.075 0.000 1.063 262 I CA 0.015 61.397 61.300 0.136 0.000 1.351 262 I CB 0.387 38.500 38.000 0.188 0.000 1.410 262 I HN 0.505 nan 8.210 nan 0.000 0.505 263 L N 5.607 126.854 121.223 0.041 0.000 2.127 263 L HA 0.152 4.494 4.340 0.002 0.000 0.203 263 L C 0.964 177.819 176.870 -0.024 0.000 1.080 263 L CA 0.947 55.793 54.840 0.011 0.000 0.768 263 L CB -0.152 41.910 42.059 0.005 0.000 0.924 263 L HN 0.580 nan 8.230 nan 0.000 0.444 264 K N -0.651 119.746 120.400 -0.006 0.000 2.607 264 K HA 0.246 4.567 4.320 0.002 0.000 0.287 264 K C -2.211 174.385 176.600 -0.006 0.000 0.996 264 K CA -0.793 55.453 56.287 -0.069 0.000 0.876 264 K CB 2.041 34.452 32.500 -0.148 0.000 1.496 264 K HN 0.090 nan 8.250 nan 0.000 0.415 265 W N 1.473 122.596 121.300 -0.295 0.000 3.167 265 W HA 0.611 5.272 4.660 0.002 0.000 0.324 265 W C -1.572 174.761 176.519 -0.310 0.000 1.230 265 W CA -0.624 56.388 57.345 -0.555 0.000 1.184 265 W CB 1.081 29.670 29.460 -1.452 0.000 1.414 265 W HN 0.604 nan 8.180 nan 0.000 0.551 266 E N 2.471 122.711 120.200 0.067 0.000 2.340 266 E HA 0.411 4.763 4.350 0.002 0.000 0.273 266 E C -2.602 174.137 176.600 0.231 0.000 0.891 266 E CA -2.077 54.329 56.400 0.009 0.000 0.757 266 E CB 3.260 33.048 29.700 0.146 0.000 1.231 266 E HN 0.006 nan 8.360 nan 0.000 0.439 267 P HA 0.047 nan 4.420 nan 0.000 0.274 267 P C -0.404 177.026 177.300 0.216 0.000 1.231 267 P CA -0.657 62.576 63.100 0.222 0.000 0.790 267 P CB 0.632 32.435 31.700 0.173 0.000 0.951 268 L N 1.813 123.142 121.223 0.176 0.000 2.514 268 L HA 0.322 4.663 4.340 0.002 0.000 0.280 268 L C -0.034 177.005 176.870 0.283 0.000 1.223 268 L CA 0.699 55.683 54.840 0.240 0.000 0.864 268 L CB -0.609 41.533 42.059 0.138 0.000 1.118 268 L HN 0.605 nan 8.230 nan 0.000 0.494 269 A N 2.927 125.979 122.820 0.388 0.000 2.483 269 A HA 0.976 5.297 4.320 0.002 0.000 0.286 269 A C 0.217 177.834 177.584 0.054 0.000 1.207 269 A CA -0.104 51.983 52.037 0.083 0.000 0.764 269 A CB 0.663 19.602 19.000 -0.101 0.000 1.341 269 A HN 1.905 nan 8.150 nan 0.000 0.428 270 G N -1.317 107.485 108.800 0.003 0.000 2.587 270 G HA2 0.145 4.107 3.960 0.002 0.000 0.212 270 G HA3 0.145 4.107 3.960 0.002 0.000 0.212 270 G C 0.547 175.478 174.900 0.051 0.000 1.327 270 G CA 0.729 45.837 45.100 0.013 0.000 0.898 270 G HN 2.149 nan 8.290 nan 0.000 0.551 271 T N -1.408 113.183 114.554 0.061 0.000 3.069 271 T HA 0.651 5.002 4.350 0.002 0.000 0.252 271 T C 1.212 176.006 174.700 0.157 0.000 1.053 271 T CA 1.502 63.671 62.100 0.114 0.000 0.964 271 T CB 0.275 69.222 68.868 0.132 0.000 1.005 271 T HN 2.176 nan 8.240 nan 0.000 0.532 272 A N 1.904 124.733 122.820 0.016 0.000 2.520 272 A HA 0.423 4.745 4.320 0.002 0.000 0.245 272 A C 1.250 178.907 177.584 0.122 0.000 1.072 272 A CA -0.449 51.505 52.037 -0.138 0.000 0.761 272 A CB 0.365 19.210 19.000 -0.258 0.000 1.004 272 A HN 0.168 nan 8.150 nan 0.000 0.499 273 K N 0.811 121.390 120.400 0.297 0.000 2.361 273 K HA 0.089 4.410 4.320 0.002 0.000 0.194 273 K C 0.248 177.134 176.600 0.477 0.000 1.032 273 K CA 0.772 57.274 56.287 0.359 0.000 1.048 273 K CB 0.132 32.824 32.500 0.320 0.000 0.842 273 K HN 0.829 nan 8.250 nan 0.000 0.526 274 H N -0.386 118.857 119.070 0.288 0.000 3.123 274 H HA 0.269 4.826 4.556 0.002 0.000 0.346 274 H C -1.564 173.859 175.328 0.159 0.000 1.138 274 H CA -0.539 55.675 56.048 0.275 0.000 1.273 274 H CB 1.299 31.314 29.762 0.422 0.000 1.926 274 H HN -0.211 nan 8.280 nan 0.000 0.524 275 I N 3.785 124.263 120.570 -0.154 0.000 2.498 275 I HA 0.316 4.488 4.170 0.002 0.000 0.290 275 I C -0.373 175.716 176.117 -0.046 0.000 1.032 275 I CA -0.562 60.712 61.300 -0.044 0.000 1.073 275 I CB 1.914 39.883 38.000 -0.052 0.000 1.251 275 I HN 0.554 nan 8.210 nan 0.000 0.426 276 E N 4.135 124.366 120.200 0.052 0.000 2.356 276 E HA 0.297 4.648 4.350 0.002 0.000 0.275 276 E C -0.803 175.807 176.600 0.016 0.000 0.904 276 E CA -0.690 55.747 56.400 0.062 0.000 0.757 276 E CB 2.022 31.805 29.700 0.140 0.000 1.232 276 E HN 0.475 nan 8.360 nan 0.000 0.442 277 E N 0.249 120.450 120.200 0.000 0.000 2.197 277 E HA -0.210 4.141 4.350 0.002 0.000 0.184 277 E C -0.616 175.948 176.600 -0.061 0.000 1.439 277 E CA 0.256 56.633 56.400 -0.039 0.000 0.688 277 E CB -1.423 28.231 29.700 -0.076 0.000 1.090 277 E HN 0.368 nan 8.360 nan 0.000 0.341 278 c N 1.240 119.801 118.600 -0.064 0.000 2.662 278 c HA 0.214 4.785 4.570 0.002 0.000 0.420 278 c C 1.137 175.192 174.090 -0.058 0.000 1.314 278 c CA -0.313 55.979 56.329 -0.061 0.000 1.963 278 c CB 0.689 43.153 42.510 -0.076 0.000 2.686 278 c HN 0.400 nan 8.230 nan 0.000 0.609 279 S N 1.623 117.310 115.700 -0.023 0.000 2.474 279 S HA 0.512 4.983 4.470 0.002 0.000 0.321 279 S C -0.404 174.204 174.600 0.013 0.000 1.080 279 S CA -0.454 57.753 58.200 0.012 0.000 1.106 279 S CB 0.498 63.745 63.200 0.078 0.000 0.984 279 S HN 0.851 nan 8.310 nan 0.000 0.464 280 c N 3.158 121.761 118.600 0.005 0.000 2.667 280 c HA 0.915 5.487 4.570 0.002 0.000 0.323 280 c C -0.715 173.418 174.090 0.072 0.000 1.214 280 c CA -1.030 55.284 56.329 -0.025 0.000 1.721 280 c CB 0.422 42.890 42.510 -0.071 0.000 2.275 280 c HN 0.964 nan 8.230 nan 0.000 0.491 281 Y N -0.928 119.347 120.300 -0.042 0.000 2.638 281 Y HA 0.820 5.372 4.550 0.002 0.000 0.335 281 Y C -0.356 175.554 175.900 0.015 0.000 1.155 281 Y CA -0.841 57.257 58.100 -0.003 0.000 1.046 281 Y CB 1.069 39.556 38.460 0.045 0.000 1.303 281 Y HN 0.885 nan 8.280 nan 0.000 0.460 282 G N 0.859 109.735 108.800 0.128 0.000 2.524 282 G HA2 0.674 4.636 3.960 0.002 0.000 0.310 282 G HA3 0.674 4.636 3.960 0.002 0.000 0.310 282 G C -1.927 173.109 174.900 0.226 0.000 1.279 282 G CA -1.071 44.060 45.100 0.051 0.000 0.974 282 G HN 0.959 nan 8.290 nan 0.000 0.484 283 E N -0.268 120.070 120.200 0.230 0.000 2.378 283 E HA 0.492 4.844 4.350 0.002 0.000 0.283 283 E C -0.149 176.560 176.600 0.182 0.000 0.979 283 E CA -1.147 55.459 56.400 0.343 0.000 0.795 283 E CB 0.933 30.865 29.700 0.387 0.000 1.221 283 E HN 0.522 nan 8.360 nan 0.000 0.428 284 R N 1.933 122.527 120.500 0.157 0.000 3.158 284 R HA -0.147 4.195 4.340 0.002 0.000 0.244 284 R C 0.133 176.437 176.300 0.007 0.000 0.900 284 R CA 0.722 56.864 56.100 0.071 0.000 0.618 284 R CB -2.241 28.090 30.300 0.052 0.000 1.061 284 R HN 1.553 nan 8.270 nan 0.000 0.471 285 A N -0.353 122.434 122.820 -0.055 0.000 2.799 285 A HA -0.279 4.042 4.320 0.002 0.000 0.287 285 A C 0.289 177.735 177.584 -0.231 0.000 1.484 285 A CA 1.991 53.831 52.037 -0.328 0.000 0.813 285 A CB -0.889 17.919 19.000 -0.320 0.000 1.009 285 A HN 0.729 nan 8.150 nan 0.000 0.545 286 E N -1.000 119.134 120.200 -0.110 0.000 2.292 286 E HA 0.722 5.073 4.350 0.002 0.000 0.272 286 E C -0.857 175.689 176.600 -0.089 0.000 0.881 286 E CA -0.868 55.484 56.400 -0.079 0.000 0.754 286 E CB 1.267 30.941 29.700 -0.043 0.000 1.201 286 E HN 0.464 nan 8.360 nan 0.000 0.425 287 I N 2.993 123.502 120.570 -0.101 0.000 2.378 287 I HA 0.288 4.459 4.170 0.002 0.000 0.291 287 I C -0.522 175.453 176.117 -0.236 0.000 0.992 287 I CA -0.463 60.739 61.300 -0.163 0.000 1.154 287 I CB 2.127 40.075 38.000 -0.086 0.000 1.315 287 I HN 0.436 nan 8.210 nan 0.000 0.448 288 T N 5.035 119.302 114.554 -0.478 0.000 2.779 288 T HA 0.397 4.748 4.350 0.002 0.000 0.280 288 T C -0.711 173.761 174.700 -0.381 0.000 0.987 288 T CA -0.320 61.507 62.100 -0.455 0.000 0.966 288 T CB 0.754 69.235 68.868 -0.644 0.000 0.933 288 T HN 0.502 nan 8.240 nan 0.000 0.442 289 c N 3.223 121.712 118.600 -0.185 0.000 2.369 289 c HA 0.656 5.228 4.570 0.002 0.000 0.322 289 c C 0.593 174.646 174.090 -0.063 0.000 1.258 289 c CA -0.829 55.432 56.329 -0.113 0.000 1.487 289 c CB 0.918 43.369 42.510 -0.099 0.000 2.165 289 c HN 0.858 nan 8.230 nan 0.000 0.483 290 T N 2.692 117.232 114.554 -0.023 0.000 2.758 290 T HA 0.492 4.844 4.350 0.002 0.000 0.285 290 T C 0.099 174.789 174.700 -0.017 0.000 0.981 290 T CA -0.214 61.879 62.100 -0.012 0.000 0.965 290 T CB 0.387 69.261 68.868 0.009 0.000 0.927 290 T HN 0.814 nan 8.240 nan 0.000 0.448 291 c N 2.138 120.720 118.600 -0.030 0.000 2.924 291 c HA 0.787 5.359 4.570 0.002 0.000 0.399 291 c C 0.107 174.196 174.090 -0.002 0.000 1.795 291 c CA -1.043 55.271 56.329 -0.025 0.000 1.685 291 c CB 1.096 43.586 42.510 -0.035 0.000 2.218 291 c HN 0.885 nan 8.230 nan 0.000 0.474 292 K N 1.078 121.493 120.400 0.026 0.000 2.426 292 K HA 0.325 4.647 4.320 0.002 0.000 0.254 292 K C -1.704 174.991 176.600 0.158 0.000 0.936 292 K CA -0.050 56.278 56.287 0.069 0.000 0.801 292 K CB 1.221 33.741 32.500 0.033 0.000 1.139 292 K HN 0.727 nan 8.250 nan 0.000 0.424 293 D N 3.645 124.165 120.400 0.200 0.000 2.441 293 D HA 0.070 4.711 4.640 0.002 0.000 0.221 293 D C 0.370 176.805 176.300 0.225 0.000 1.156 293 D CA -0.077 54.104 54.000 0.302 0.000 0.896 293 D CB 0.793 41.815 40.800 0.370 0.000 1.028 293 D HN 0.749 nan 8.370 nan 0.000 0.509 294 N N 3.197 122.032 118.700 0.226 0.000 2.244 294 N HA -0.122 4.620 4.740 0.002 0.000 0.183 294 N C 1.248 176.793 175.510 0.058 0.000 1.016 294 N CA 0.807 53.918 53.050 0.102 0.000 0.866 294 N CB -0.011 38.534 38.487 0.096 0.000 0.980 294 N HN 0.500 nan 8.380 nan 0.000 0.430 295 W N 0.979 122.099 121.300 -0.300 0.000 2.381 295 W HA -0.007 4.654 4.660 0.002 0.000 0.323 295 W C 1.500 177.968 176.519 -0.086 0.000 1.194 295 W CA 1.655 58.852 57.345 -0.247 0.000 1.296 295 W CB -0.548 28.712 29.460 -0.334 0.000 1.175 295 W HN 0.141 nan 8.180 nan 0.000 0.465 296 Q N -1.532 118.197 119.800 -0.119 0.000 2.254 296 Q HA 0.238 4.580 4.340 0.002 0.000 0.259 296 Q C 0.671 176.585 176.000 -0.144 0.000 0.815 296 Q CA 0.333 55.965 55.803 -0.284 0.000 0.961 296 Q CB 1.084 29.433 28.738 -0.649 0.000 1.140 296 Q HN 0.112 nan 8.270 nan 0.000 0.502 297 G N -0.277 108.506 108.800 -0.029 0.000 2.348 297 G HA2 0.317 4.278 3.960 0.002 0.000 0.312 297 G HA3 0.317 4.278 3.960 0.002 0.000 0.312 297 G C 0.039 174.983 174.900 0.073 0.000 1.126 297 G CA -0.273 44.833 45.100 0.010 0.000 0.865 297 G HN -0.015 nan 8.290 nan 0.000 0.474 298 S N 0.773 116.521 115.700 0.081 0.000 2.524 298 S HA 0.047 4.519 4.470 0.002 0.000 0.215 298 S C 0.976 175.617 174.600 0.068 0.000 0.986 298 S CA -0.439 57.811 58.200 0.084 0.000 0.911 298 S CB -0.087 63.171 63.200 0.098 0.000 0.805 298 S HN 0.832 nan 8.310 nan 0.000 0.501 299 N N 1.733 120.490 118.700 0.096 0.000 2.476 299 N HA 0.250 4.991 4.740 0.002 0.000 0.275 299 N C -0.564 175.070 175.510 0.208 0.000 1.190 299 N CA -0.471 52.637 53.050 0.097 0.000 0.977 299 N CB 0.523 39.062 38.487 0.086 0.000 1.200 299 N HN 0.006 nan 8.380 nan 0.000 0.515 300 R N -0.095 120.509 120.500 0.174 0.000 2.407 300 R HA 0.439 4.780 4.340 0.002 0.000 0.303 300 R C -2.281 174.090 176.300 0.119 0.000 0.981 300 R CA -1.689 54.498 56.100 0.145 0.000 0.905 300 R CB 1.245 31.566 30.300 0.035 0.000 1.099 300 R HN 0.507 nan 8.270 nan 0.000 0.459 301 P HA 0.088 nan 4.420 nan 0.000 0.275 301 P C -0.756 176.433 177.300 -0.185 0.000 1.228 301 P CA -0.224 62.622 63.100 -0.424 0.000 0.786 301 P CB 0.850 32.288 31.700 -0.438 0.000 0.927 302 V N 4.306 124.113 119.914 -0.178 0.000 2.531 302 V HA 0.400 4.521 4.120 0.002 0.000 0.301 302 V C 0.191 176.244 176.094 -0.069 0.000 1.034 302 V CA -0.507 61.742 62.300 -0.084 0.000 0.865 302 V CB 1.751 33.552 31.823 -0.037 0.000 0.995 302 V HN 0.385 nan 8.190 nan 0.000 0.424 303 I N 5.011 125.550 120.570 -0.052 0.000 2.378 303 I HA 0.549 4.720 4.170 0.002 0.000 0.291 303 I C 0.077 176.183 176.117 -0.019 0.000 0.992 303 I CA -0.534 60.759 61.300 -0.012 0.000 1.154 303 I CB 1.495 39.474 38.000 -0.035 0.000 1.315 303 I HN 0.416 nan 8.210 nan 0.000 0.448 304 R N 6.941 127.453 120.500 0.021 0.000 2.343 304 R HA 0.655 4.996 4.340 0.002 0.000 0.320 304 R C -1.050 175.281 176.300 0.053 0.000 0.956 304 R CA -0.713 55.386 56.100 -0.002 0.000 0.836 304 R CB 1.985 32.280 30.300 -0.008 0.000 1.151 304 R HN 0.540 nan 8.270 nan 0.000 0.450 305 I N 1.652 122.239 120.570 0.028 0.000 2.404 305 I HA 0.149 4.321 4.170 0.002 0.000 0.293 305 I C -0.247 175.908 176.117 0.063 0.000 0.992 305 I CA -0.726 60.630 61.300 0.094 0.000 1.149 305 I CB 1.954 40.000 38.000 0.076 0.000 1.315 305 I HN 0.381 nan 8.210 nan 0.000 0.446 306 D N 8.646 129.097 120.400 0.085 0.000 2.396 306 D HA 0.224 4.865 4.640 0.002 0.000 0.225 306 D C -1.740 174.595 176.300 0.059 0.000 1.121 306 D CA -2.290 51.726 54.000 0.026 0.000 0.853 306 D CB 1.635 42.434 40.800 -0.002 0.000 1.043 306 D HN 0.230 nan 8.370 nan 0.000 0.500 307 P HA -0.054 nan 4.420 nan 0.000 0.237 307 P C 1.183 178.528 177.300 0.076 0.000 1.178 307 P CA 0.154 63.330 63.100 0.127 0.000 0.766 307 P CB 0.826 32.611 31.700 0.142 0.000 0.876 308 V N 0.740 120.672 119.914 0.029 0.000 2.374 308 V HA 0.023 4.145 4.120 0.002 0.000 0.241 308 V C 2.723 178.789 176.094 -0.046 0.000 1.034 308 V CA 1.888 64.206 62.300 0.031 0.000 1.037 308 V CB -1.402 30.451 31.823 0.050 0.000 0.682 308 V HN 0.052 nan 8.190 nan 0.000 0.463 309 A N -0.967 121.813 122.820 -0.066 0.000 2.119 309 A HA 0.062 4.383 4.320 0.002 0.000 0.216 309 A C 1.340 178.801 177.584 -0.205 0.000 1.152 309 A CA 0.670 52.644 52.037 -0.105 0.000 0.708 309 A CB -0.521 18.432 19.000 -0.077 0.000 0.805 309 A HN 0.539 nan 8.150 nan 0.000 0.460 310 M N 0.354 119.787 119.600 -0.279 0.000 2.298 310 M HA -0.155 4.326 4.480 0.002 0.000 0.196 310 M C -0.021 175.997 176.300 -0.470 0.000 0.531 310 M CA 0.876 55.737 55.300 -0.732 0.000 0.459 310 M CB -2.507 29.443 32.600 -1.084 0.000 1.279 310 M HN 0.650 nan 8.290 nan 0.000 0.915 311 T N -2.659 111.850 114.554 -0.075 0.000 2.883 311 T HA 0.926 5.277 4.350 0.002 0.000 0.296 311 T C -0.577 174.247 174.700 0.208 0.000 1.117 311 T CA -0.746 61.389 62.100 0.059 0.000 1.006 311 T CB 2.916 71.759 68.868 -0.042 0.000 1.191 311 T HN 0.541 nan 8.240 nan 0.000 0.508 312 H N -0.968 118.137 119.070 0.058 0.000 2.960 312 H HA 0.779 5.336 4.556 0.002 0.000 0.323 312 H C -1.284 174.053 175.328 0.015 0.000 1.326 312 H CA -0.701 55.374 56.048 0.045 0.000 1.124 312 H CB 1.382 31.182 29.762 0.064 0.000 1.853 312 H HN 1.023 nan 8.280 nan 0.000 0.536 313 T N -1.122 113.429 114.554 -0.004 0.000 2.865 313 T HA 0.647 4.998 4.350 0.002 0.000 0.294 313 T C -0.517 174.230 174.700 0.079 0.000 1.119 313 T CA -0.499 61.565 62.100 -0.060 0.000 1.007 313 T CB 1.661 70.508 68.868 -0.036 0.000 1.225 313 T HN 1.024 nan 8.240 nan 0.000 0.515 314 S N 0.163 115.886 115.700 0.038 0.000 2.556 314 S HA 0.796 5.267 4.470 0.002 0.000 0.271 314 S C -1.017 173.577 174.600 -0.010 0.000 1.135 314 S CA -0.677 57.538 58.200 0.025 0.000 0.858 314 S CB 2.212 65.435 63.200 0.037 0.000 1.114 314 S HN 1.398 nan 8.310 nan 0.000 0.468 315 Q N 0.616 120.382 119.800 -0.057 0.000 2.776 315 Q HA 0.595 4.937 4.340 0.002 0.000 0.347 315 Q C -1.934 173.988 176.000 -0.130 0.000 0.749 315 Q CA -1.034 54.762 55.803 -0.012 0.000 0.866 315 Q CB 0.501 29.269 28.738 0.051 0.000 1.270 315 Q HN 0.679 nan 8.270 nan 0.000 0.512 316 Y N -0.124 120.195 120.300 0.031 0.000 2.562 316 Y HA 0.552 5.104 4.550 0.002 0.000 0.343 316 Y C -0.098 175.812 175.900 0.017 0.000 1.025 316 Y CA -1.111 57.006 58.100 0.028 0.000 1.082 316 Y CB 1.784 40.264 38.460 0.033 0.000 1.264 316 Y HN 0.461 nan 8.280 nan 0.000 0.478 317 I N 2.038 122.709 120.570 0.170 0.000 2.581 317 I HA -0.141 4.030 4.170 0.002 0.000 0.285 317 I C 0.543 176.710 176.117 0.083 0.000 1.129 317 I CA 0.150 61.502 61.300 0.087 0.000 1.397 317 I CB 0.342 38.368 38.000 0.044 0.000 1.399 317 I HN 0.837 nan 8.210 nan 0.000 0.537 318 c N 3.571 122.206 118.600 0.057 0.000 2.422 318 c HA -0.115 4.456 4.570 0.002 0.000 0.279 318 c C 1.918 176.003 174.090 -0.009 0.000 1.305 318 c CA 0.339 56.689 56.329 0.035 0.000 1.757 318 c CB -0.821 41.705 42.510 0.027 0.000 1.962 318 c HN 0.877 nan 8.230 nan 0.000 0.499 319 S N 1.599 117.283 115.700 -0.026 0.000 2.561 319 S HA -0.005 4.466 4.470 0.002 0.000 0.294 319 S C -0.878 173.653 174.600 -0.114 0.000 1.294 319 S CA -0.527 57.636 58.200 -0.063 0.000 1.055 319 S CB 0.710 63.871 63.200 -0.066 0.000 0.819 319 S HN 0.370 nan 8.310 nan 0.000 0.503 320 P HA 0.050 nan 4.420 nan 0.000 0.241 320 P C -0.032 177.142 177.300 -0.211 0.000 1.191 320 P CA 0.266 63.235 63.100 -0.219 0.000 0.771 320 P CB -0.097 31.502 31.700 -0.167 0.000 0.929 321 V N 2.686 122.507 119.914 -0.154 0.000 2.341 321 V HA 0.032 4.154 4.120 0.002 0.000 0.248 321 V C 0.930 176.935 176.094 -0.148 0.000 1.107 321 V CA -0.076 62.138 62.300 -0.142 0.000 1.069 321 V CB -0.779 30.970 31.823 -0.123 0.000 1.177 321 V HN -0.006 nan 8.190 nan 0.000 0.492 322 L N 4.918 126.042 121.223 -0.165 0.000 2.367 322 L HA 0.295 4.636 4.340 0.002 0.000 0.275 322 L C 1.284 178.088 176.870 -0.111 0.000 1.129 322 L CA 0.121 54.876 54.840 -0.142 0.000 0.839 322 L CB 0.983 42.949 42.059 -0.156 0.000 1.133 322 L HN 0.738 nan 8.230 nan 0.000 0.453 323 T N -3.661 110.838 114.554 -0.091 0.000 3.145 323 T HA 0.150 4.501 4.350 0.002 0.000 0.281 323 T C 0.192 174.850 174.700 -0.071 0.000 1.003 323 T CA -0.554 61.480 62.100 -0.111 0.000 0.901 323 T CB 0.122 68.897 68.868 -0.155 0.000 1.112 323 T HN 0.437 nan 8.240 nan 0.000 0.535 324 D N 1.806 122.191 120.400 -0.025 0.000 2.511 324 D HA 0.388 5.030 4.640 0.002 0.000 0.276 324 D C -0.517 175.792 176.300 0.014 0.000 1.220 324 D CA -0.487 53.518 54.000 0.008 0.000 1.077 324 D CB 1.155 41.979 40.800 0.040 0.000 1.126 324 D HN 0.315 nan 8.370 nan 0.000 0.583 325 N N 0.046 118.772 118.700 0.043 0.000 2.452 325 N HA 0.200 4.941 4.740 0.002 0.000 0.277 325 N C -3.018 172.535 175.510 0.071 0.000 1.078 325 N CA -1.090 51.993 53.050 0.055 0.000 0.947 325 N CB 2.438 40.969 38.487 0.073 0.000 1.655 325 N HN 0.072 nan 8.380 nan 0.000 0.490 326 P HA 0.269 nan 4.420 nan 0.000 0.274 326 P C -0.923 176.401 177.300 0.041 0.000 1.260 326 P CA 0.048 63.179 63.100 0.051 0.000 0.793 326 P CB 0.888 32.617 31.700 0.048 0.000 1.048 327 R N -1.866 118.653 120.500 0.032 0.000 2.690 327 R HA 0.588 4.929 4.340 0.002 0.000 0.269 327 R C -3.088 173.230 176.300 0.029 0.000 1.037 327 R CA -1.944 54.175 56.100 0.032 0.000 0.877 327 R CB 0.544 30.852 30.300 0.014 0.000 1.255 327 R HN 0.169 nan 8.270 nan 0.000 0.467 328 P HA 0.100 nan 4.420 nan 0.000 0.276 328 P C -0.799 176.513 177.300 0.020 0.000 1.261 328 P CA -0.520 62.608 63.100 0.046 0.000 0.800 328 P CB 0.460 32.216 31.700 0.094 0.000 1.066 329 N N 0.649 119.356 118.700 0.012 0.000 2.416 329 N HA 0.009 4.751 4.740 0.002 0.000 0.246 329 N C -0.104 175.383 175.510 -0.040 0.000 1.260 329 N CA 0.406 53.448 53.050 -0.013 0.000 0.897 329 N CB -0.137 38.346 38.487 -0.007 0.000 1.110 329 N HN 0.376 nan 8.380 nan 0.000 0.439 330 D N 1.641 121.997 120.400 -0.072 0.000 2.425 330 D HA 0.148 4.789 4.640 0.002 0.000 0.247 330 D C -1.394 174.840 176.300 -0.111 0.000 1.147 330 D CA -0.465 53.460 54.000 -0.125 0.000 0.879 330 D CB 0.464 41.195 40.800 -0.115 0.000 1.179 330 D HN 0.346 nan 8.370 nan 0.000 0.456 331 P HA 0.171 nan 4.420 nan 0.000 0.317 331 P C 0.503 177.745 177.300 -0.096 0.000 1.307 331 P CA -0.129 62.912 63.100 -0.099 0.000 0.749 331 P CB 0.518 32.149 31.700 -0.114 0.000 1.377 332 T N -4.338 110.181 114.554 -0.059 0.000 3.001 332 T HA 0.265 4.617 4.350 0.002 0.000 0.251 332 T C 0.640 175.309 174.700 -0.051 0.000 1.040 332 T CA -0.018 62.051 62.100 -0.052 0.000 0.985 332 T CB -0.336 68.513 68.868 -0.031 0.000 1.011 332 T HN 0.274 nan 8.240 nan 0.000 0.509 336 K N -0.655 119.795 120.400 0.083 0.000 2.471 336 K HA 0.470 4.791 4.320 0.002 0.000 0.252 336 K C -0.066 176.556 176.600 0.036 0.000 0.938 336 K CA -0.783 55.535 56.287 0.052 0.000 0.796 336 K CB 2.108 34.617 32.500 0.016 0.000 1.161 336 K HN 0.446 nan 8.250 nan 0.000 0.425 337 c N 1.603 120.234 118.600 0.052 0.000 2.507 337 c HA 0.034 4.605 4.570 0.002 0.000 0.280 337 c C 1.181 175.373 174.090 0.171 0.000 1.345 337 c CA 0.307 56.696 56.329 0.099 0.000 1.736 337 c CB -0.670 41.880 42.510 0.067 0.000 2.060 337 c HN 0.857 nan 8.230 nan 0.000 0.498 338 N N -0.062 118.709 118.700 0.119 0.000 2.238 338 N HA 0.178 4.919 4.740 0.002 0.000 0.235 338 N C -1.200 174.389 175.510 0.131 0.000 1.209 338 N CA 0.128 53.281 53.050 0.171 0.000 0.879 338 N CB 0.499 39.043 38.487 0.095 0.000 1.136 338 N HN 0.404 nan 8.380 nan 0.000 0.517 339 D N -0.243 120.101 120.400 -0.094 0.000 2.623 339 D HA 0.200 4.841 4.640 0.002 0.000 0.241 339 D C -2.862 172.909 176.300 -0.882 0.000 1.241 339 D CA -1.309 52.504 54.000 -0.312 0.000 0.788 339 D CB 2.601 43.284 40.800 -0.195 0.000 1.413 339 D HN -0.189 nan 8.370 nan 0.000 0.429 340 P HA 0.029 nan 4.420 nan 0.000 0.268 340 P C -0.666 176.383 177.300 -0.418 0.000 1.204 340 P CA -0.033 62.624 63.100 -0.738 0.000 0.768 340 P CB 0.135 31.604 31.700 -0.385 0.000 0.842 341 Y N 6.757 126.845 120.300 -0.355 0.000 2.436 341 Y HA 0.205 4.756 4.550 0.002 0.000 0.343 341 Y C -1.786 174.015 175.900 -0.165 0.000 1.008 341 Y CA -1.821 56.152 58.100 -0.212 0.000 1.241 341 Y CB 0.451 38.822 38.460 -0.149 0.000 1.153 341 Y HN 0.346 nan 8.280 nan 0.000 0.521 342 P HA 0.360 nan 4.420 nan 0.000 0.277 342 P C 0.186 177.366 177.300 -0.199 0.000 1.271 342 P CA 0.655 63.551 63.100 -0.340 0.000 0.795 342 P CB 1.806 33.282 31.700 -0.372 0.000 1.101 343 G N -0.542 108.190 108.800 -0.115 0.000 2.705 343 G HA2 -0.117 3.844 3.960 0.002 0.000 0.193 343 G HA3 -0.117 3.844 3.960 0.002 0.000 0.193 343 G C -0.050 174.840 174.900 -0.016 0.000 1.015 343 G CA -0.362 44.712 45.100 -0.042 0.000 0.743 343 G HN 0.604 nan 8.290 nan 0.000 0.476 344 N N 1.010 119.702 118.700 -0.013 0.000 2.310 344 N HA 0.468 5.209 4.740 0.002 0.000 0.292 344 N C -1.687 173.822 175.510 -0.001 0.000 1.049 344 N CA -0.557 52.496 53.050 0.005 0.000 0.849 344 N CB 1.700 40.203 38.487 0.026 0.000 1.532 344 N HN 0.167 nan 8.380 nan 0.000 0.479 345 N N 0.522 119.230 118.700 0.014 0.000 2.335 345 N HA 0.340 5.081 4.740 0.002 0.000 0.304 345 N C -0.440 175.110 175.510 0.066 0.000 1.135 345 N CA -0.418 52.654 53.050 0.036 0.000 0.817 345 N CB 0.971 39.487 38.487 0.048 0.000 1.294 345 N HN 0.524 nan 8.380 nan 0.000 0.497 346 N N 0.040 118.801 118.700 0.102 0.000 2.725 346 N HA -0.246 4.496 4.740 0.002 0.000 0.251 346 N C -1.110 174.438 175.510 0.062 0.000 1.031 346 N CA 0.499 53.599 53.050 0.083 0.000 0.720 346 N CB -0.700 37.831 38.487 0.073 0.000 0.930 346 N HN 0.539 nan 8.380 nan 0.000 0.543 347 N N -0.728 118.012 118.700 0.067 0.000 3.348 347 N HA 0.740 5.481 4.740 0.002 0.000 0.233 347 N C -0.904 174.655 175.510 0.081 0.000 1.440 347 N CA 0.476 53.569 53.050 0.071 0.000 0.887 347 N CB 1.706 40.230 38.487 0.062 0.000 1.410 347 N HN 0.291 nan 8.380 nan 0.000 0.502 348 G N -0.745 108.112 108.800 0.094 0.000 2.316 348 G HA2 0.443 4.404 3.960 0.002 0.000 0.296 348 G HA3 0.443 4.404 3.960 0.002 0.000 0.296 348 G C -2.120 172.848 174.900 0.113 0.000 1.399 348 G CA -0.039 45.116 45.100 0.092 0.000 0.833 348 G HN 0.713 nan 8.290 nan 0.000 0.565 349 V N 0.039 120.000 119.914 0.079 0.000 2.841 349 V HA 0.749 4.871 4.120 0.002 0.000 0.310 349 V C 0.176 176.188 176.094 -0.136 0.000 1.090 349 V CA -0.960 61.384 62.300 0.073 0.000 0.930 349 V CB 1.753 33.679 31.823 0.171 0.000 1.014 349 V HN 1.034 nan 8.190 nan 0.000 0.425 350 K N 3.785 123.830 120.400 -0.592 0.000 2.448 350 K HA 0.529 4.850 4.320 0.002 0.000 0.278 350 K C 0.083 176.568 176.600 -0.192 0.000 1.009 350 K CA 0.913 56.881 56.287 -0.532 0.000 0.995 350 K CB 0.626 32.515 32.500 -1.018 0.000 0.917 350 K HN 0.987 nan 8.250 nan 0.000 0.481 351 G N 2.362 111.127 108.800 -0.058 0.000 2.870 351 G HA2 0.675 4.637 3.960 0.002 0.000 0.299 351 G HA3 0.675 4.637 3.960 0.002 0.000 0.299 351 G C -1.540 173.439 174.900 0.131 0.000 1.324 351 G CA -0.770 44.369 45.100 0.064 0.000 0.808 351 G HN 0.674 nan 8.290 nan 0.000 0.535 352 F N -1.295 118.608 119.950 -0.078 0.000 2.831 352 F HA 0.862 5.391 4.527 0.002 0.000 0.318 352 F C -0.533 175.209 175.800 -0.097 0.000 1.174 352 F CA -0.737 57.201 58.000 -0.104 0.000 0.918 352 F CB 1.532 40.444 39.000 -0.147 0.000 1.364 352 F HN 1.148 nan 8.300 nan 0.000 0.475 353 S N -0.523 115.077 115.700 -0.167 0.000 2.588 353 S HA 0.677 5.149 4.470 0.002 0.000 0.269 353 S C -2.363 172.219 174.600 -0.031 0.000 1.157 353 S CA -0.819 57.256 58.200 -0.207 0.000 0.824 353 S CB 1.525 64.664 63.200 -0.102 0.000 1.126 353 S HN 0.801 nan 8.310 nan 0.000 0.464 354 Y N 0.710 121.111 120.300 0.168 0.000 2.328 354 Y HA 0.570 5.121 4.550 0.002 0.000 0.333 354 Y C -0.515 175.497 175.900 0.186 0.000 0.958 354 Y CA -0.718 57.432 58.100 0.084 0.000 1.167 354 Y CB 1.588 40.058 38.460 0.016 0.000 1.151 354 Y HN 0.560 nan 8.280 nan 0.000 0.470 355 L N 4.343 125.792 121.223 0.376 0.000 2.301 355 L HA 0.391 4.732 4.340 0.002 0.000 0.278 355 L C -0.637 176.391 176.870 0.264 0.000 1.022 355 L CA -0.216 54.783 54.840 0.266 0.000 0.854 355 L CB 0.893 43.074 42.059 0.203 0.000 1.226 355 L HN 0.567 nan 8.230 nan 0.000 0.429 356 D N 2.757 123.284 120.400 0.211 0.000 2.968 356 D HA 0.411 5.053 4.640 0.002 0.000 0.301 356 D C 0.718 177.090 176.300 0.121 0.000 1.226 356 D CA 0.623 54.729 54.000 0.177 0.000 0.746 356 D CB 0.699 41.616 40.800 0.196 0.000 1.278 356 D HN 0.611 nan 8.370 nan 0.000 0.544 357 G N 0.210 109.066 108.800 0.094 0.000 2.583 357 G HA2 -0.367 3.594 3.960 0.002 0.000 0.292 357 G HA3 -0.367 3.594 3.960 0.002 0.000 0.292 357 G C 1.398 176.328 174.900 0.051 0.000 1.203 357 G CA 1.168 46.305 45.100 0.062 0.000 0.987 357 G HN 1.001 nan 8.290 nan 0.000 0.554 358 V N -1.370 118.569 119.914 0.041 0.000 2.759 358 V HA 0.107 4.228 4.120 0.002 0.000 0.256 358 V C 1.692 177.810 176.094 0.041 0.000 1.080 358 V CA 2.611 64.926 62.300 0.025 0.000 1.101 358 V CB -0.525 31.312 31.823 0.023 0.000 0.698 358 V HN 0.724 nan 8.190 nan 0.000 0.477 359 N N 1.259 120.011 118.700 0.087 0.000 2.878 359 N HA 0.092 4.833 4.740 0.002 0.000 0.282 359 N C -0.254 175.398 175.510 0.236 0.000 1.284 359 N CA 0.202 53.347 53.050 0.159 0.000 1.053 359 N CB -0.747 37.817 38.487 0.127 0.000 1.382 359 N HN 0.575 nan 8.380 nan 0.000 0.529 360 T N 0.467 115.107 114.554 0.143 0.000 2.771 360 T HA 0.346 4.698 4.350 0.002 0.000 0.281 360 T C -0.951 173.810 174.700 0.102 0.000 0.982 360 T CA -0.245 61.956 62.100 0.167 0.000 0.978 360 T CB 0.471 69.383 68.868 0.074 0.000 0.930 360 T HN 0.185 nan 8.240 nan 0.000 0.447 361 W N 3.325 124.721 121.300 0.160 0.000 2.739 361 W HA 0.638 5.300 4.660 0.002 0.000 0.331 361 W C -1.004 175.533 176.519 0.031 0.000 1.049 361 W CA -0.845 56.600 57.345 0.167 0.000 1.234 361 W CB 1.140 30.838 29.460 0.398 0.000 1.404 361 W HN 0.357 nan 8.180 nan 0.000 0.477 362 L N 3.195 124.471 121.223 0.087 0.000 2.329 362 L HA 0.870 5.212 4.340 0.002 0.000 0.279 362 L C 0.696 177.366 176.870 -0.334 0.000 1.014 362 L CA -1.005 53.731 54.840 -0.172 0.000 0.814 362 L CB 1.309 43.270 42.059 -0.164 0.000 1.257 362 L HN 0.553 nan 8.230 nan 0.000 0.424 363 G N 1.982 110.365 108.800 -0.695 0.000 2.410 363 G HA2 0.813 4.774 3.960 0.002 0.000 0.330 363 G HA3 0.813 4.774 3.960 0.002 0.000 0.330 363 G C -0.912 173.618 174.900 -0.617 0.000 1.142 363 G CA -0.495 44.195 45.100 -0.684 0.000 0.902 363 G HN 0.798 nan 8.290 nan 0.000 0.491 364 R N -0.971 118.985 120.500 -0.907 0.000 2.712 364 R HA 0.539 4.880 4.340 0.002 0.000 0.272 364 R C -0.480 175.319 176.300 -0.835 0.000 1.032 364 R CA -0.807 54.896 56.100 -0.662 0.000 0.874 364 R CB 0.332 30.425 30.300 -0.344 0.000 1.256 364 R HN 0.656 nan 8.270 nan 0.000 0.468 365 T N -0.580 113.754 114.554 -0.368 0.000 2.898 365 T HA 0.253 4.605 4.350 0.002 0.000 0.301 365 T C 1.457 176.074 174.700 -0.138 0.000 1.049 365 T CA -0.628 61.385 62.100 -0.146 0.000 1.095 365 T CB 0.588 69.481 68.868 0.041 0.000 0.976 365 T HN 0.550 nan 8.240 nan 0.000 0.539 366 I N 0.946 121.476 120.570 -0.066 0.000 2.233 366 I HA -0.047 4.124 4.170 0.002 0.000 0.243 366 I C 2.016 178.116 176.117 -0.028 0.000 1.093 366 I CA 0.631 61.900 61.300 -0.051 0.000 1.380 366 I CB -0.340 37.647 38.000 -0.022 0.000 1.067 366 I HN 0.720 nan 8.210 nan 0.000 0.413 367 S N 1.326 117.027 115.700 0.002 0.000 2.560 367 S HA 0.068 4.539 4.470 0.002 0.000 0.284 367 S C 1.078 175.687 174.600 0.016 0.000 1.327 367 S CA -0.414 57.795 58.200 0.016 0.000 1.055 367 S CB 0.571 63.800 63.200 0.048 0.000 0.868 367 S HN 0.333 nan 8.310 nan 0.000 0.506 368 I N 2.067 122.645 120.570 0.012 0.000 3.578 368 I HA 0.346 4.517 4.170 0.002 0.000 0.295 368 I C 1.473 177.609 176.117 0.031 0.000 1.280 368 I CA 0.599 61.906 61.300 0.012 0.000 1.347 368 I CB -0.197 37.804 38.000 0.003 0.000 1.051 368 I HN 0.549 nan 8.210 nan 0.000 0.460 369 A N 0.815 123.661 122.820 0.044 0.000 2.055 369 A HA 0.389 4.710 4.320 0.002 0.000 0.205 369 A C 1.192 178.824 177.584 0.080 0.000 1.235 369 A CA 0.691 52.761 52.037 0.055 0.000 0.822 369 A CB -0.091 18.939 19.000 0.050 0.000 0.903 369 A HN 0.548 nan 8.150 nan 0.000 0.473 370 S N -1.361 114.405 115.700 0.111 0.000 2.685 370 S HA 0.580 5.052 4.470 0.002 0.000 0.282 370 S C -0.680 174.039 174.600 0.198 0.000 1.159 370 S CA -0.818 57.478 58.200 0.161 0.000 0.833 370 S CB 0.934 64.276 63.200 0.235 0.000 1.151 370 S HN 0.219 nan 8.310 nan 0.000 0.485 371 R N 1.808 122.451 120.500 0.238 0.000 3.710 371 R HA 0.330 4.671 4.340 0.002 0.000 0.201 371 R C -0.169 176.369 176.300 0.397 0.000 1.641 371 R CA 0.003 56.266 56.100 0.271 0.000 1.390 371 R CB -0.308 30.129 30.300 0.228 0.000 1.341 371 R HN 0.699 nan 8.270 nan 0.000 0.728 372 S N -0.298 115.578 115.700 0.294 0.000 2.538 372 S HA 0.762 5.233 4.470 0.002 0.000 0.288 372 S C 0.159 174.829 174.600 0.116 0.000 1.108 372 S CA -0.262 58.059 58.200 0.202 0.000 0.971 372 S CB 2.201 65.440 63.200 0.064 0.000 1.041 372 S HN 0.648 nan 8.310 nan 0.000 0.483 373 G N 1.101 109.964 108.800 0.106 0.000 2.819 373 G HA2 0.047 4.009 3.960 0.002 0.000 0.682 373 G HA3 0.047 4.009 3.960 0.002 0.000 0.682 373 G C -1.217 173.813 174.900 0.217 0.000 1.481 373 G CA -0.283 44.885 45.100 0.114 0.000 0.904 373 G HN 1.687 nan 8.290 nan 0.000 0.563 374 Y N 0.539 120.884 120.300 0.074 0.000 2.436 374 Y HA 0.534 5.086 4.550 0.002 0.000 0.327 374 Y C -0.298 175.643 175.900 0.068 0.000 1.138 374 Y CA -0.122 58.023 58.100 0.074 0.000 1.042 374 Y CB 1.565 40.097 38.460 0.120 0.000 1.302 374 Y HN 1.060 nan 8.280 nan 0.000 0.439 375 E N 5.055 125.100 120.200 -0.259 0.000 2.383 375 E HA 0.593 4.944 4.350 0.002 0.000 0.275 375 E C -1.686 174.821 176.600 -0.156 0.000 0.918 375 E CA -1.290 55.073 56.400 -0.062 0.000 0.764 375 E CB 2.370 32.042 29.700 -0.045 0.000 1.252 375 E HN 0.354 nan 8.360 nan 0.000 0.449 376 M N 2.512 122.133 119.600 0.036 0.000 2.268 376 M HA 0.443 4.925 4.480 0.002 0.000 0.344 376 M C -0.955 175.529 176.300 0.307 0.000 1.106 376 M CA -0.654 54.704 55.300 0.096 0.000 1.010 376 M CB 0.902 33.540 32.600 0.063 0.000 1.649 376 M HN 0.597 nan 8.290 nan 0.000 0.443 377 L N 2.612 123.940 121.223 0.175 0.000 2.362 377 L HA 0.513 4.854 4.340 0.002 0.000 0.275 377 L C 0.160 176.856 176.870 -0.290 0.000 0.998 377 L CA -0.712 54.117 54.840 -0.018 0.000 0.820 377 L CB 2.205 44.209 42.059 -0.093 0.000 1.270 377 L HN 0.625 nan 8.230 nan 0.000 0.415 378 K N 3.008 122.904 120.400 -0.840 0.000 2.285 378 K HA 0.440 4.761 4.320 0.002 0.000 0.286 378 K C -1.219 175.057 176.600 -0.541 0.000 1.072 378 K CA -0.322 55.212 56.287 -1.256 0.000 0.913 378 K CB 0.823 32.366 32.500 -1.594 0.000 1.067 378 K HN 0.400 nan 8.250 nan 0.000 0.479 379 V N 7.490 127.187 119.914 -0.362 0.000 2.380 379 V HA 0.226 4.348 4.120 0.002 0.000 0.268 379 V C -2.363 173.650 176.094 -0.135 0.000 1.008 379 V CA -2.044 60.137 62.300 -0.197 0.000 0.823 379 V CB 0.986 32.724 31.823 -0.141 0.000 1.053 379 V HN 0.811 nan 8.190 nan 0.000 0.446 380 P HA 0.082 nan 4.420 nan 0.000 0.261 380 P C 0.520 177.798 177.300 -0.036 0.000 1.183 380 P CA 0.597 63.657 63.100 -0.066 0.000 0.761 380 P CB 0.146 31.812 31.700 -0.057 0.000 0.785 381 N N 1.379 120.074 118.700 -0.008 0.000 2.725 381 N HA -0.259 4.482 4.740 0.002 0.000 0.249 381 N C 1.061 176.572 175.510 0.001 0.000 1.103 381 N CA 1.019 54.073 53.050 0.006 0.000 0.707 381 N CB -1.445 37.044 38.487 0.003 0.000 1.043 381 N HN 0.522 nan 8.380 nan 0.000 0.553 382 A N 0.329 123.145 122.820 -0.006 0.000 1.917 382 A HA -0.166 4.155 4.320 0.002 0.000 0.219 382 A C 2.280 179.869 177.584 0.007 0.000 1.182 382 A CA 1.737 53.766 52.037 -0.013 0.000 0.633 382 A CB -0.279 18.708 19.000 -0.022 0.000 0.819 382 A HN 0.325 nan 8.150 nan 0.000 0.448 383 L N 0.229 121.469 121.223 0.027 0.000 2.042 383 L HA -0.122 4.220 4.340 0.002 0.000 0.210 383 L C 2.406 179.297 176.870 0.034 0.000 1.076 383 L CA 2.942 57.804 54.840 0.038 0.000 0.749 383 L CB -0.562 41.527 42.059 0.050 0.000 0.893 383 L HN 0.565 nan 8.230 nan 0.000 0.432 384 T N -5.046 109.525 114.554 0.027 0.000 3.010 384 T HA 0.140 4.491 4.350 0.002 0.000 0.257 384 T C 0.425 175.134 174.700 0.015 0.000 1.020 384 T CA -0.058 62.057 62.100 0.024 0.000 0.938 384 T CB -0.172 68.710 68.868 0.023 0.000 1.049 384 T HN 0.240 nan 8.240 nan 0.000 0.522 385 D N 2.852 123.256 120.400 0.006 0.000 2.392 385 D HA 0.209 4.851 4.640 0.002 0.000 0.228 385 D C 0.252 176.546 176.300 -0.010 0.000 1.074 385 D CA -0.643 53.355 54.000 -0.003 0.000 0.838 385 D CB 1.271 42.065 40.800 -0.010 0.000 1.067 385 D HN 0.218 nan 8.370 nan 0.000 0.511 386 D N 2.622 123.018 120.400 -0.007 0.000 2.352 386 D HA -0.070 4.571 4.640 0.002 0.000 0.232 386 D C 0.461 176.745 176.300 -0.027 0.000 1.055 386 D CA 0.508 54.500 54.000 -0.013 0.000 0.891 386 D CB 0.102 40.903 40.800 0.000 0.000 0.897 386 D HN 0.344 nan 8.370 nan 0.000 0.529 387 K N -0.159 120.224 120.400 -0.029 0.000 2.447 387 K HA 0.104 4.426 4.320 0.002 0.000 0.205 387 K C -0.025 176.549 176.600 -0.044 0.000 1.059 387 K CA -0.176 56.089 56.287 -0.036 0.000 1.065 387 K CB 0.974 33.458 32.500 -0.026 0.000 0.885 387 K HN 0.103 nan 8.250 nan 0.000 0.545 388 S N 1.647 117.320 115.700 -0.045 0.000 2.537 388 S HA 0.157 4.629 4.470 0.002 0.000 0.286 388 S C 0.017 174.577 174.600 -0.068 0.000 1.299 388 S CA -0.214 57.955 58.200 -0.052 0.000 1.067 388 S CB 0.891 64.062 63.200 -0.048 0.000 0.864 388 S HN -0.022 nan 8.310 nan 0.000 0.494 389 K N 1.931 122.290 120.400 -0.070 0.000 2.352 389 K HA 0.580 4.902 4.320 0.002 0.000 0.240 389 K C -3.034 173.510 176.600 -0.093 0.000 1.017 389 K CA -2.401 53.839 56.287 -0.078 0.000 0.851 389 K CB 1.027 33.487 32.500 -0.065 0.000 1.261 389 K HN 0.308 nan 8.250 nan 0.000 0.451 390 P HA 0.093 nan 4.420 nan 0.000 0.271 390 P C 0.311 177.545 177.300 -0.110 0.000 1.216 390 P CA 0.106 63.131 63.100 -0.126 0.000 0.776 390 P CB 0.490 32.125 31.700 -0.109 0.000 0.881 391 T N -1.610 112.858 114.554 -0.143 0.000 3.003 391 T HA 0.226 4.577 4.350 0.002 0.000 0.261 391 T C 0.311 174.962 174.700 -0.081 0.000 1.003 391 T CA -0.002 62.039 62.100 -0.098 0.000 0.917 391 T CB 0.259 69.072 68.868 -0.091 0.000 1.084 391 T HN 0.479 nan 8.240 nan 0.000 0.522 395 Q N -0.339 119.730 119.800 0.448 0.000 2.281 395 Q HA 0.548 4.890 4.340 0.002 0.000 0.263 395 Q C -1.114 175.067 176.000 0.302 0.000 0.989 395 Q CA -0.533 55.511 55.803 0.402 0.000 0.852 395 Q CB 1.969 31.020 28.738 0.522 0.000 1.337 395 Q HN 0.565 nan 8.270 nan 0.000 0.418 396 T N 4.908 119.617 114.554 0.257 0.000 2.832 396 T HA 0.268 4.620 4.350 0.002 0.000 0.296 396 T C 0.861 175.739 174.700 0.296 0.000 0.968 396 T CA -0.331 61.902 62.100 0.222 0.000 1.107 396 T CB 0.503 69.471 68.868 0.166 0.000 0.916 396 T HN 0.482 nan 8.240 nan 0.000 0.517 397 I N 2.298 123.064 120.570 0.326 0.000 3.194 397 I HA 0.201 4.372 4.170 0.002 0.000 0.271 397 I C 0.478 176.817 176.117 0.369 0.000 1.150 397 I CA 0.654 62.209 61.300 0.426 0.000 1.440 397 I CB -0.095 38.204 38.000 0.498 0.000 1.276 397 I HN 0.294 nan 8.210 nan 0.000 0.457 398 V N 2.928 123.020 119.914 0.296 0.000 2.638 398 V HA 0.387 4.508 4.120 0.002 0.000 0.306 398 V C 0.081 176.251 176.094 0.127 0.000 1.052 398 V CA -0.775 61.649 62.300 0.207 0.000 0.885 398 V CB 2.701 34.664 31.823 0.234 0.000 0.999 398 V HN 0.035 nan 8.190 nan 0.000 0.424 399 L N 2.711 123.964 121.223 0.051 0.000 2.482 399 L HA 0.204 4.546 4.340 0.002 0.000 0.273 399 L C 1.768 178.628 176.870 -0.016 0.000 1.228 399 L CA 0.239 55.085 54.840 0.010 0.000 0.827 399 L CB 0.167 42.208 42.059 -0.031 0.000 1.099 399 L HN 0.787 nan 8.230 nan 0.000 0.494 400 N N -0.067 118.615 118.700 -0.031 0.000 2.520 400 N HA -0.121 4.620 4.740 0.002 0.000 0.185 400 N C 1.004 176.424 175.510 -0.149 0.000 1.068 400 N CA 1.072 54.085 53.050 -0.062 0.000 0.911 400 N CB 0.278 38.739 38.487 -0.044 0.000 0.961 400 N HN 0.819 nan 8.380 nan 0.000 0.446 401 T N -3.136 111.320 114.554 -0.163 0.000 3.144 401 T HA 0.186 4.537 4.350 0.002 0.000 0.249 401 T C -0.132 174.353 174.700 -0.358 0.000 1.089 401 T CA -0.182 61.769 62.100 -0.248 0.000 0.989 401 T CB 0.289 69.059 68.868 -0.163 0.000 0.992 401 T HN -0.041 nan 8.240 nan 0.000 0.540 402 D N 0.356 120.568 120.400 -0.313 0.000 2.457 402 D HA 0.297 4.939 4.640 0.002 0.000 0.240 402 D C -0.870 175.272 176.300 -0.263 0.000 1.041 402 D CA -0.655 53.160 54.000 -0.308 0.000 0.861 402 D CB 1.486 42.227 40.800 -0.098 0.000 1.394 402 D HN 0.357 nan 8.370 nan 0.000 0.473 403 W N 1.403 122.737 121.300 0.057 0.000 2.216 403 W HA 0.204 4.866 4.660 0.002 0.000 0.326 403 W C 1.386 177.964 176.519 0.098 0.000 1.319 403 W CA -0.303 57.082 57.345 0.067 0.000 1.213 403 W CB 0.745 30.233 29.460 0.047 0.000 1.171 403 W HN 0.288 nan 8.180 nan 0.000 0.557 404 S N 1.857 117.803 115.700 0.410 0.000 3.986 404 S HA 0.984 5.455 4.470 0.002 0.000 0.228 404 S C 0.228 174.998 174.600 0.283 0.000 1.044 404 S CA -0.139 58.248 58.200 0.312 0.000 1.556 404 S CB 1.336 64.744 63.200 0.347 0.000 1.056 404 S HN 0.932 nan 8.310 nan 0.000 0.715 405 G N -0.730 108.241 108.800 0.286 0.000 2.441 405 G HA2 0.312 4.274 3.960 0.002 0.000 0.222 405 G HA3 0.312 4.274 3.960 0.002 0.000 0.222 405 G C -1.724 173.413 174.900 0.395 0.000 1.254 405 G CA -0.789 44.482 45.100 0.285 0.000 0.959 405 G HN 0.543 nan 8.290 nan 0.000 0.474 406 Y N 1.558 121.957 120.300 0.165 0.000 2.550 406 Y HA 0.485 5.036 4.550 0.002 0.000 0.343 406 Y C 1.293 177.265 175.900 0.119 0.000 1.245 406 Y CA -0.131 58.075 58.100 0.177 0.000 1.462 406 Y CB 0.955 39.548 38.460 0.222 0.000 1.340 406 Y HN 0.823 nan 8.280 nan 0.000 0.604 407 S N 0.004 115.771 115.700 0.111 0.000 2.556 407 S HA 0.938 5.409 4.470 0.002 0.000 0.271 407 S C -0.497 173.895 174.600 -0.347 0.000 1.135 407 S CA -0.401 57.651 58.200 -0.246 0.000 0.858 407 S CB 2.168 65.318 63.200 -0.083 0.000 1.114 407 S HN 1.022 nan 8.310 nan 0.000 0.468 408 G N 0.494 108.661 108.800 -1.055 0.000 2.660 408 G HA2 0.656 4.618 3.960 0.002 0.000 0.290 408 G HA3 0.656 4.618 3.960 0.002 0.000 0.290 408 G C -1.014 173.550 174.900 -0.559 0.000 1.432 408 G CA -0.434 44.377 45.100 -0.482 0.000 0.807 408 G HN 1.341 nan 8.290 nan 0.000 0.485 409 S N -0.930 114.654 115.700 -0.194 0.000 2.608 409 S HA 0.907 5.378 4.470 0.002 0.000 0.291 409 S C -0.646 174.106 174.600 0.253 0.000 1.146 409 S CA -0.637 57.490 58.200 -0.122 0.000 1.043 409 S CB 1.387 64.496 63.200 -0.152 0.000 1.037 409 S HN 1.749 nan 8.310 nan 0.000 0.520 410 F N -1.268 118.738 119.950 0.094 0.000 2.741 410 F HA 0.773 5.301 4.527 0.002 0.000 0.311 410 F C -0.897 174.953 175.800 0.083 0.000 1.149 410 F CA -1.209 56.854 58.000 0.105 0.000 0.930 410 F CB 0.856 39.923 39.000 0.111 0.000 1.312 410 F HN 0.617 nan 8.300 nan 0.000 0.450 411 M N -0.833 118.817 119.600 0.082 0.000 2.612 411 M HA 0.224 4.705 4.480 0.002 0.000 0.419 411 M C -0.705 175.648 176.300 0.087 0.000 1.906 411 M CA -0.354 54.889 55.300 -0.095 0.000 1.097 411 M CB 0.692 33.215 32.600 -0.128 0.000 3.018 411 M HN 0.780 nan 8.290 nan 0.000 0.728 412 W N 1.061 122.424 121.300 0.104 0.000 4.733 412 W HA -0.206 4.455 4.660 0.002 0.000 0.328 412 W C 0.203 176.779 176.519 0.096 0.000 1.178 412 W CA 0.621 58.024 57.345 0.097 0.000 0.813 412 W CB -2.249 27.236 29.460 0.042 0.000 2.233 412 W HN 0.654 nan 8.180 nan 0.000 1.563 413 A N 0.470 123.423 122.820 0.222 0.000 2.296 413 A HA 0.416 4.738 4.320 0.002 0.000 0.264 413 A C 0.854 178.513 177.584 0.125 0.000 1.097 413 A CA -0.032 52.107 52.037 0.170 0.000 0.811 413 A CB 0.570 19.655 19.000 0.143 0.000 1.072 413 A HN 0.066 nan 8.150 nan 0.000 0.495 414 E N -0.579 119.676 120.200 0.092 0.000 2.351 414 E HA 0.529 4.880 4.350 0.002 0.000 0.255 414 E C 0.602 177.222 176.600 0.033 0.000 1.188 414 E CA 0.886 57.322 56.400 0.060 0.000 0.940 414 E CB 0.762 30.491 29.700 0.049 0.000 1.094 414 E HN 1.549 nan 8.360 nan 0.000 0.474 415 G N 0.735 109.541 108.800 0.011 0.000 2.566 415 G HA2 -0.187 3.774 3.960 0.002 0.000 0.599 415 G HA3 -0.187 3.774 3.960 0.002 0.000 0.599 415 G C -0.067 174.808 174.900 -0.043 0.000 1.292 415 G CA -0.189 44.903 45.100 -0.013 0.000 0.922 415 G HN 0.427 nan 8.290 nan 0.000 0.514 416 E N -0.984 119.179 120.200 -0.062 0.000 2.474 416 E HA 0.353 4.704 4.350 0.002 0.000 0.195 416 E C 1.012 177.520 176.600 -0.154 0.000 1.039 416 E CA 0.842 57.186 56.400 -0.093 0.000 0.881 416 E CB 0.194 29.854 29.700 -0.066 0.000 0.970 416 E HN 1.027 nan 8.360 nan 0.000 0.486 417 c N -1.598 116.909 118.600 -0.154 0.000 3.171 417 c HA 0.594 5.166 4.570 0.002 0.000 0.308 417 c C -0.932 173.069 174.090 -0.148 0.000 1.334 417 c CA -1.493 54.715 56.329 -0.200 0.000 1.473 417 c CB 0.193 42.633 42.510 -0.117 0.000 1.866 417 c HN -0.012 nan 8.230 nan 0.000 0.465 418 Y N 0.792 121.060 120.300 -0.053 0.000 2.327 418 Y HA 0.541 5.092 4.550 0.002 0.000 0.336 418 Y C 0.974 176.798 175.900 -0.127 0.000 1.035 418 Y CA -0.300 57.757 58.100 -0.071 0.000 1.165 418 Y CB 0.530 38.968 38.460 -0.037 0.000 1.181 418 Y HN 0.715 nan 8.280 nan 0.000 0.494 419 R N 2.853 123.362 120.500 0.014 0.000 2.210 419 R HA 0.589 4.931 4.340 0.002 0.000 0.338 419 R C -0.281 175.858 176.300 -0.269 0.000 1.062 419 R CA -0.540 55.473 56.100 -0.146 0.000 0.902 419 R CB 0.231 30.465 30.300 -0.111 0.000 1.050 419 R HN 0.861 nan 8.270 nan 0.000 0.461 420 A N 4.112 126.673 122.820 -0.432 0.000 2.540 420 A HA 0.183 4.505 4.320 0.002 0.000 0.239 420 A C -0.326 176.999 177.584 -0.431 0.000 1.061 420 A CA -0.089 51.534 52.037 -0.690 0.000 0.758 420 A CB 0.011 18.222 19.000 -1.315 0.000 0.991 420 A HN 0.875 nan 8.150 nan 0.000 0.502 421 c N 0.933 119.258 118.600 -0.458 0.000 3.080 421 c HA 0.929 5.501 4.570 0.002 0.000 0.307 421 c C -0.562 173.223 174.090 -0.508 0.000 1.311 421 c CA -0.544 55.376 56.329 -0.681 0.000 1.533 421 c CB 1.107 42.644 42.510 -1.622 0.000 1.970 421 c HN 1.008 nan 8.230 nan 0.000 0.467 422 F N -0.289 119.325 119.950 -0.560 0.000 2.686 422 F HA 0.802 5.330 4.527 0.002 0.000 0.311 422 F C -1.222 174.520 175.800 -0.097 0.000 1.128 422 F CA -1.208 56.465 58.000 -0.545 0.000 0.946 422 F CB 0.850 39.151 39.000 -1.166 0.000 1.336 422 F HN 0.721 nan 8.300 nan 0.000 0.457 423 Y N -0.248 120.082 120.300 0.050 0.000 2.562 423 Y HA 0.897 5.449 4.550 0.002 0.000 0.343 423 Y C -1.871 174.043 175.900 0.023 0.000 1.025 423 Y CA -1.965 56.111 58.100 -0.041 0.000 1.082 423 Y CB 1.623 40.033 38.460 -0.084 0.000 1.264 423 Y HN 0.584 nan 8.280 nan 0.000 0.478 424 V N 1.879 121.812 119.914 0.032 0.000 2.531 424 V HA 0.277 4.398 4.120 0.002 0.000 0.301 424 V C -0.566 175.619 176.094 0.151 0.000 1.034 424 V CA -1.028 61.238 62.300 -0.056 0.000 0.865 424 V CB 1.525 33.212 31.823 -0.226 0.000 0.995 424 V HN 0.893 nan 8.190 nan 0.000 0.424 425 E N 4.711 125.050 120.200 0.231 0.000 2.223 425 E HA 0.355 4.706 4.350 0.002 0.000 0.282 425 E C -1.141 175.556 176.600 0.161 0.000 1.046 425 E CA -0.475 56.050 56.400 0.208 0.000 0.857 425 E CB 0.804 30.655 29.700 0.252 0.000 1.055 425 E HN 0.630 nan 8.360 nan 0.000 0.409 426 L N 7.086 128.395 121.223 0.142 0.000 2.287 426 L HA 0.369 4.710 4.340 0.002 0.000 0.280 426 L C -0.023 176.942 176.870 0.158 0.000 1.055 426 L CA -0.541 54.401 54.840 0.170 0.000 0.863 426 L CB 0.334 42.493 42.059 0.167 0.000 1.245 426 L HN 0.521 nan 8.230 nan 0.000 0.432 427 I N 3.891 124.550 120.570 0.148 0.000 2.496 427 I HA 0.218 4.390 4.170 0.002 0.000 0.285 427 I C 0.291 176.438 176.117 0.050 0.000 1.080 427 I CA -0.085 61.257 61.300 0.070 0.000 1.404 427 I CB 0.363 38.360 38.000 -0.006 0.000 1.403 427 I HN 0.507 nan 8.210 nan 0.000 0.539 428 R N 4.088 124.625 120.500 0.061 0.000 2.807 428 R HA 0.771 5.113 4.340 0.002 0.000 0.276 428 R C 0.158 176.430 176.300 -0.047 0.000 0.979 428 R CA -0.437 55.694 56.100 0.051 0.000 0.928 428 R CB 1.494 31.929 30.300 0.224 0.000 1.191 428 R HN 0.895 nan 8.270 nan 0.000 0.471 429 G N 1.621 110.203 108.800 -0.364 0.000 2.508 429 G HA2 -0.250 3.711 3.960 0.002 0.000 0.220 429 G HA3 -0.250 3.711 3.960 0.002 0.000 0.220 429 G C -0.791 173.824 174.900 -0.475 0.000 1.287 429 G CA -0.638 44.065 45.100 -0.661 0.000 0.916 429 G HN 0.507 nan 8.290 nan 0.000 0.574 430 R N 1.473 121.730 120.500 -0.405 0.000 2.641 430 R HA 0.364 4.706 4.340 0.002 0.000 0.269 430 R C -1.177 174.959 176.300 -0.274 0.000 1.074 430 R CA -0.718 55.183 56.100 -0.332 0.000 1.133 430 R CB 0.883 31.017 30.300 -0.278 0.000 1.029 430 R HN 0.423 nan 8.270 nan 0.000 0.488 431 P HA 0.002 nan 4.420 nan 0.000 0.245 431 P C 0.129 177.235 177.300 -0.323 0.000 1.203 431 P CA 0.667 63.608 63.100 -0.266 0.000 0.792 431 P CB 0.452 32.037 31.700 -0.192 0.000 0.997 432 K N 0.659 120.786 120.400 -0.455 0.000 2.217 432 K HA -0.005 4.317 4.320 0.002 0.000 0.202 432 K C 0.633 176.986 176.600 -0.412 0.000 1.051 432 K CA 0.860 56.819 56.287 -0.547 0.000 0.952 432 K CB -0.015 31.757 32.500 -1.214 0.000 0.736 432 K HN 0.395 nan 8.250 nan 0.000 0.453 433 E N 1.853 121.793 120.200 -0.433 0.000 2.683 433 E HA 0.013 4.365 4.350 0.002 0.000 0.224 433 E C -0.599 175.757 176.600 -0.407 0.000 1.046 433 E CA -0.211 55.988 56.400 -0.334 0.000 0.811 433 E CB 0.695 30.204 29.700 -0.318 0.000 1.296 433 E HN 0.136 nan 8.360 nan 0.000 0.421 434 D N 1.382 121.567 120.400 -0.358 0.000 2.319 434 D HA -0.048 4.594 4.640 0.002 0.000 0.230 434 D C 0.831 176.825 176.300 -0.510 0.000 1.094 434 D CA 0.043 53.777 54.000 -0.443 0.000 0.856 434 D CB 0.244 40.819 40.800 -0.376 0.000 0.915 434 D HN 0.118 nan 8.370 nan 0.000 0.517 435 K N -0.015 120.138 120.400 -0.411 0.000 2.296 435 K HA 0.039 4.360 4.320 0.002 0.000 0.200 435 K C 0.921 177.255 176.600 -0.444 0.000 1.048 435 K CA 0.565 56.635 56.287 -0.361 0.000 0.966 435 K CB 0.372 32.748 32.500 -0.205 0.000 0.754 435 K HN 0.247 nan 8.250 nan 0.000 0.466 436 V N -3.013 116.557 119.914 -0.574 0.000 2.834 436 V HA 0.253 4.375 4.120 0.002 0.000 0.313 436 V C -0.050 175.610 176.094 -0.722 0.000 1.060 436 V CA -0.917 60.985 62.300 -0.663 0.000 0.989 436 V CB 1.068 32.170 31.823 -1.201 0.000 1.041 436 V HN 0.203 nan 8.190 nan 0.000 0.459 437 W N 1.087 122.171 121.300 -0.361 0.000 3.278 437 W HA 0.367 5.028 4.660 0.002 0.000 0.308 437 W C 0.694 177.148 176.519 -0.109 0.000 1.253 437 W CA -0.595 56.639 57.345 -0.184 0.000 1.759 437 W CB 0.302 29.734 29.460 -0.045 0.000 1.093 437 W HN 0.791 nan 8.180 nan 0.000 0.648 438 W N -0.394 120.938 121.300 0.054 0.000 2.594 438 W HA 0.782 5.443 4.660 0.002 0.000 0.365 438 W C -0.759 175.700 176.519 -0.101 0.000 1.196 438 W CA -0.998 56.336 57.345 -0.018 0.000 1.258 438 W CB 0.215 29.654 29.460 -0.035 0.000 1.405 438 W HN -0.530 nan 8.180 nan 0.000 0.640 439 T N 1.456 116.233 114.554 0.372 0.000 2.928 439 T HA 0.407 4.759 4.350 0.002 0.000 0.296 439 T C -0.860 174.004 174.700 0.274 0.000 1.000 439 T CA -0.196 62.040 62.100 0.226 0.000 0.989 439 T CB 2.002 70.887 68.868 0.028 0.000 1.005 439 T HN 0.521 nan 8.240 nan 0.000 0.442 440 S N 2.225 118.093 115.700 0.279 0.000 2.973 440 S HA 0.804 5.275 4.470 0.002 0.000 0.317 440 S C -1.767 172.874 174.600 0.068 0.000 1.196 440 S CA -0.739 57.504 58.200 0.072 0.000 0.894 440 S CB 1.257 64.374 63.200 -0.138 0.000 1.292 440 S HN 0.931 nan 8.310 nan 0.000 0.614 441 N N -0.375 118.339 118.700 0.023 0.000 3.046 441 N HA 0.416 5.157 4.740 0.002 0.000 0.243 441 N C -1.479 174.061 175.510 0.051 0.000 1.452 441 N CA -0.388 52.696 53.050 0.055 0.000 0.882 441 N CB 1.204 39.723 38.487 0.053 0.000 1.425 441 N HN 0.704 nan 8.380 nan 0.000 0.517 442 S N -0.432 115.318 115.700 0.084 0.000 2.745 442 S HA 0.797 5.268 4.470 0.002 0.000 0.306 442 S C -0.541 174.105 174.600 0.077 0.000 1.137 442 S CA -0.767 57.489 58.200 0.094 0.000 0.900 442 S CB 1.307 64.576 63.200 0.116 0.000 1.176 442 S HN 0.548 nan 8.310 nan 0.000 0.520 443 I N 0.699 121.300 120.570 0.052 0.000 2.569 443 I HA 0.669 4.840 4.170 0.002 0.000 0.296 443 I C -1.108 174.997 176.117 -0.021 0.000 1.028 443 I CA -1.079 60.178 61.300 -0.071 0.000 1.082 443 I CB 2.105 39.833 38.000 -0.453 0.000 1.264 443 I HN 0.532 nan 8.210 nan 0.000 0.429 444 V N 4.711 124.610 119.914 -0.025 0.000 2.789 444 V HA 0.766 4.888 4.120 0.002 0.000 0.311 444 V C -0.936 175.097 176.094 -0.101 0.000 1.073 444 V CA -0.034 62.238 62.300 -0.047 0.000 0.921 444 V CB 2.227 34.038 31.823 -0.019 0.000 1.009 444 V HN 0.793 nan 8.190 nan 0.000 0.426 445 S N 7.053 122.676 115.700 -0.128 0.000 2.536 445 S HA 0.824 5.295 4.470 0.002 0.000 0.271 445 S C -1.065 173.379 174.600 -0.260 0.000 1.134 445 S CA -0.738 57.380 58.200 -0.137 0.000 0.897 445 S CB 1.655 64.993 63.200 0.231 0.000 1.094 445 S HN 0.764 nan 8.310 nan 0.000 0.473 446 M N 2.456 121.670 119.600 -0.643 0.000 2.658 446 M HA 0.623 5.104 4.480 0.002 0.000 0.295 446 M C -1.166 174.801 176.300 -0.554 0.000 1.248 446 M CA -0.709 54.243 55.300 -0.581 0.000 0.843 446 M CB 1.950 34.185 32.600 -0.607 0.000 1.749 446 M HN 0.632 nan 8.290 nan 0.000 0.464 447 c N 0.163 118.435 118.600 -0.547 0.000 2.971 447 c HA 0.702 5.274 4.570 0.002 0.000 0.310 447 c C 0.385 174.234 174.090 -0.400 0.000 1.285 447 c CA -0.838 55.208 56.329 -0.471 0.000 1.593 447 c CB 2.159 44.341 42.510 -0.547 0.000 2.076 447 c HN 0.989 nan 8.230 nan 0.000 0.472 448 S N 0.972 116.389 115.700 -0.472 0.000 2.592 448 S HA 0.557 5.029 4.470 0.002 0.000 0.271 448 S C -0.309 174.060 174.600 -0.384 0.000 1.326 448 S CA -0.228 57.463 58.200 -0.848 0.000 1.024 448 S CB 1.146 63.627 63.200 -1.199 0.000 0.921 448 S HN 0.909 nan 8.310 nan 0.000 0.527 449 S N 0.025 115.480 115.700 -0.408 0.000 2.536 449 S HA 0.522 4.993 4.470 0.002 0.000 0.298 449 S C 0.994 175.396 174.600 -0.330 0.000 1.083 449 S CA -0.178 57.898 58.200 -0.206 0.000 0.995 449 S CB 1.293 64.438 63.200 -0.091 0.000 1.058 449 S HN 0.984 nan 8.310 nan 0.000 0.488 450 T N 0.293 114.703 114.554 -0.238 0.000 3.113 450 T HA 0.208 4.559 4.350 0.002 0.000 0.256 450 T C 0.383 174.926 174.700 -0.262 0.000 1.131 450 T CA 0.169 62.118 62.100 -0.252 0.000 1.074 450 T CB -0.150 68.627 68.868 -0.151 0.000 0.944 450 T HN 0.497 nan 8.240 nan 0.000 0.516 451 E N 0.974 121.056 120.200 -0.196 0.000 2.312 451 E HA 0.356 4.708 4.350 0.002 0.000 0.259 451 E C -0.983 175.488 176.600 -0.216 0.000 1.122 451 E CA -0.836 55.505 56.400 -0.098 0.000 0.922 451 E CB 0.481 30.179 29.700 -0.004 0.000 1.109 451 E HN 0.370 nan 8.360 nan 0.000 0.442 452 F N 1.241 121.204 119.950 0.022 0.000 2.359 452 F HA 0.250 4.778 4.527 0.002 0.000 0.355 452 F C 0.273 176.110 175.800 0.062 0.000 1.132 452 F CA -0.325 57.705 58.000 0.050 0.000 1.246 452 F CB 0.024 39.061 39.000 0.062 0.000 1.569 452 F HN -0.015 nan 8.300 nan 0.000 0.561 453 L N 1.743 123.060 121.223 0.155 0.000 2.395 453 L HA 0.450 4.791 4.340 0.002 0.000 0.269 453 L C 1.220 178.199 176.870 0.182 0.000 1.133 453 L CA -0.708 54.223 54.840 0.152 0.000 0.812 453 L CB 0.498 42.638 42.059 0.136 0.000 1.125 453 L HN 0.562 nan 8.230 nan 0.000 0.452 454 G N 1.458 110.348 108.800 0.149 0.000 2.559 454 G HA2 0.220 4.181 3.960 0.002 0.000 0.235 454 G HA3 0.220 4.181 3.960 0.002 0.000 0.235 454 G C -0.428 174.588 174.900 0.192 0.000 1.266 454 G CA -0.409 44.774 45.100 0.139 0.000 0.847 454 G HN 0.731 nan 8.290 nan 0.000 0.583 455 Q N -0.231 119.692 119.800 0.205 0.000 2.266 455 Q HA 0.593 4.935 4.340 0.002 0.000 0.261 455 Q C -1.276 174.896 176.000 0.288 0.000 0.985 455 Q CA -1.055 54.917 55.803 0.282 0.000 0.873 455 Q CB 2.226 31.134 28.738 0.284 0.000 1.306 455 Q HN 0.522 nan 8.270 nan 0.000 0.447 456 W N 1.961 123.321 121.300 0.099 0.000 2.967 456 W HA 0.381 5.042 4.660 0.002 0.000 0.342 456 W C -1.428 174.989 176.519 -0.169 0.000 1.162 456 W CA -0.993 56.275 57.345 -0.128 0.000 1.085 456 W CB 1.769 30.978 29.460 -0.419 0.000 1.460 456 W HN 0.893 nan 8.180 nan 0.000 0.584 457 D N 0.178 120.392 120.400 -0.311 0.000 2.269 457 D HA 0.321 4.963 4.640 0.002 0.000 0.244 457 D C -1.388 174.508 176.300 -0.673 0.000 0.992 457 D CA -0.444 53.394 54.000 -0.270 0.000 0.894 457 D CB 1.607 42.327 40.800 -0.134 0.000 1.248 457 D HN 0.353 nan 8.370 nan 0.000 0.468 458 W N 1.606 122.847 121.300 -0.098 0.000 2.433 458 W HA 0.291 4.952 4.660 0.003 0.000 0.288 458 W C -2.293 174.189 176.519 -0.060 0.000 0.986 458 W CA -1.519 55.753 57.345 -0.122 0.000 1.680 458 W CB 1.374 30.826 29.460 -0.012 0.000 1.615 458 W HN 0.164 nan 8.180 nan 0.000 0.416 459 P HA 0.037 nan 4.420 nan 0.000 0.276 459 P C 0.649 178.016 177.300 0.113 0.000 1.261 459 P CA 0.054 63.193 63.100 0.065 0.000 0.800 459 P CB 1.511 33.201 31.700 -0.015 0.000 1.066 460 D N 0.094 120.571 120.400 0.128 0.000 2.097 460 D HA -0.105 4.537 4.640 0.002 0.000 0.195 460 D C 1.429 177.807 176.300 0.131 0.000 0.989 460 D CA 2.507 56.594 54.000 0.146 0.000 0.827 460 D CB -0.633 40.270 40.800 0.172 0.000 0.966 460 D HN 0.653 nan 8.370 nan 0.000 0.456 461 G N -0.813 108.051 108.800 0.107 0.000 2.195 461 G HA2 -0.175 3.786 3.960 0.002 0.000 0.246 461 G HA3 -0.175 3.786 3.960 0.002 0.000 0.246 461 G C 0.411 175.385 174.900 0.124 0.000 0.984 461 G CA 0.456 45.611 45.100 0.090 0.000 0.633 461 G HN 0.777 nan 8.290 nan 0.000 0.525 462 A N 0.194 123.117 122.820 0.172 0.000 2.322 462 A HA 0.676 4.998 4.320 0.002 0.000 0.269 462 A C 0.411 178.105 177.584 0.184 0.000 1.094 462 A CA -0.028 52.153 52.037 0.240 0.000 0.807 462 A CB 0.492 19.704 19.000 0.353 0.000 1.047 462 A HN 0.297 nan 8.150 nan 0.000 0.487 463 K N 2.695 123.179 120.400 0.139 0.000 2.292 463 K HA 0.247 4.569 4.320 0.002 0.000 0.270 463 K C 0.401 177.061 176.600 0.100 0.000 1.062 463 K CA -0.667 55.574 56.287 -0.077 0.000 0.916 463 K CB 1.025 33.135 32.500 -0.650 0.000 1.166 463 K HN 0.595 nan 8.250 nan 0.000 0.458 464 I N 3.150 123.809 120.570 0.149 0.000 2.248 464 I HA -0.324 3.848 4.170 0.002 0.000 0.248 464 I C 2.340 178.589 176.117 0.219 0.000 1.107 464 I CA 1.812 63.242 61.300 0.217 0.000 1.373 464 I CB -0.598 37.428 38.000 0.043 0.000 1.055 464 I HN 0.725 nan 8.210 nan 0.000 0.418 465 E N 0.219 120.454 120.200 0.058 0.000 2.171 465 E HA -0.277 4.074 4.350 0.002 0.000 0.197 465 E C 2.065 178.775 176.600 0.184 0.000 0.997 465 E CA 1.426 57.862 56.400 0.061 0.000 0.810 465 E CB -0.705 28.977 29.700 -0.029 0.000 0.738 465 E HN 0.399 nan 8.360 nan 0.000 0.467 466 Y N -0.039 120.340 120.300 0.131 0.000 2.333 466 Y HA -0.048 4.503 4.550 0.002 0.000 0.290 466 Y C 1.618 177.507 175.900 -0.020 0.000 1.144 466 Y CA 0.353 58.461 58.100 0.013 0.000 1.228 466 Y CB -0.587 37.818 38.460 -0.092 0.000 0.985 466 Y HN 0.057 nan 8.280 nan 0.000 0.542 467 F N -0.740 119.379 119.950 0.280 0.000 2.797 467 F HA 0.115 4.643 4.527 0.002 0.000 0.302 467 F C 0.916 176.837 175.800 0.203 0.000 1.130 467 F CA -0.042 58.121 58.000 0.272 0.000 1.387 467 F CB -0.186 39.064 39.000 0.417 0.000 1.107 467 F HN -0.176 nan 8.300 nan 0.000 0.577 468 L N 0.000 121.395 121.223 0.287 0.000 2.949 468 L HA 0.000 4.341 4.340 0.002 0.000 0.249 468 L CA 0.000 54.952 54.840 0.187 0.000 0.813 468 L CB 0.000 42.133 42.059 0.123 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502