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 1oc5_1_A DATA FIRST_RESID 87 DATA SEQUENCE APYNGNPFEG VQLWANNYYR SEVHTLAIPQ ITDPALRAAA SAVAEVPSFQ DATA SEQUENCE WLDRNVTVDT LLVQTLSEIR EANQAGANPQ YAAQIVVYDL PDRDcAAAAS DATA SEQUENCE NGEWAIANNG VNNYKAYINR IREILISFSD VRTILVIEPD SLANMVTNMN DATA SEQUENCE VPKcSGAAST YRELTIYALK QLDLPHVAMY MDAGHAGWLG WPANIQPAAE DATA SEQUENCE LFAKIYEDAG KPRAVRGLAT NVANYNAWSV SSPPPYTSPN PNYDEKHYIE DATA SEQUENCE AFRPLLEARG FPAQFIVDQG RSGKQPTGQK EWGHWcNAIG TGFGMRPTAN DATA SEQUENCE TGHQYVDAFV WVKPGGECNG TSDTTAARYD YHcGLEDALK PAPEAGQWFN DATA SEQUENCE EYFIQLLRNA NPPF 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 87 A HA 0.000 nan 4.320 nan 0.000 0.244 87 A C 0.000 177.661 177.584 0.129 0.000 1.274 87 A CA 0.000 52.069 52.037 0.054 0.000 0.836 87 A CB 0.000 19.025 19.000 0.041 0.000 0.831 88 P HA 0.621 nan 4.420 nan 0.000 0.276 88 P C -1.262 176.114 177.300 0.128 0.000 1.252 88 P CA 0.067 63.203 63.100 0.059 0.000 0.802 88 P CB 0.412 32.098 31.700 -0.025 0.000 1.035 89 Y N -1.735 118.571 120.300 0.009 0.000 2.615 89 Y HA 0.647 5.192 4.550 -0.008 0.000 0.341 89 Y C -1.029 174.873 175.900 0.003 0.000 1.089 89 Y CA -1.260 56.843 58.100 0.005 0.000 1.049 89 Y CB 1.000 39.461 38.460 0.001 0.000 1.296 89 Y HN 0.131 nan 8.280 nan 0.000 0.470 90 N N 0.810 119.544 118.700 0.057 0.000 2.314 90 N HA 0.581 5.317 4.740 -0.007 0.000 0.304 90 N C 0.289 175.890 175.510 0.153 0.000 1.073 90 N CA 0.403 53.450 53.050 -0.005 0.000 0.822 90 N CB 1.810 40.301 38.487 0.006 0.000 1.280 90 N HN 1.287 nan 8.380 nan 0.000 0.489 91 G N 1.936 110.805 108.800 0.115 0.000 2.528 91 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.262 91 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.262 91 G C -0.076 174.978 174.900 0.256 0.000 1.200 91 G CA -0.252 44.941 45.100 0.154 0.000 0.951 91 G HN 0.712 nan 8.290 nan 0.000 0.566 92 N N 2.754 121.575 118.700 0.202 0.000 2.438 92 N HA 0.296 5.032 4.740 -0.007 0.000 0.267 92 N C -0.295 175.319 175.510 0.173 0.000 1.222 92 N CA -1.277 51.906 53.050 0.220 0.000 0.930 92 N CB 1.201 39.797 38.487 0.183 0.000 1.083 92 N HN 0.249 nan 8.380 nan 0.000 0.476 93 P HA -0.096 nan 4.420 nan 0.000 0.225 93 P C 0.688 177.808 177.300 -0.299 0.000 1.148 93 P CA 1.023 63.900 63.100 -0.373 0.000 0.779 93 P CB -0.029 31.326 31.700 -0.576 0.000 0.780 94 F N 0.292 120.214 119.950 -0.046 0.000 2.710 94 F HA 0.122 4.646 4.527 -0.005 0.000 0.298 94 F C 1.454 177.235 175.800 -0.033 0.000 1.137 94 F CA 0.135 58.112 58.000 -0.039 0.000 1.444 94 F CB -0.355 38.629 39.000 -0.027 0.000 1.111 94 F HN -0.056 nan 8.300 nan 0.000 0.580 95 E N -0.185 120.092 120.200 0.129 0.000 2.283 95 E HA 0.384 4.730 4.350 -0.007 0.000 0.278 95 E C 1.065 177.686 176.600 0.035 0.000 1.027 95 E CA 0.454 56.901 56.400 0.079 0.000 0.843 95 E CB 0.699 30.448 29.700 0.082 0.000 1.062 95 E HN 0.316 nan 8.360 nan 0.000 0.401 96 G N 2.359 111.173 108.800 0.024 0.000 2.159 96 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.256 96 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.256 96 G C -0.045 174.844 174.900 -0.018 0.000 0.977 96 G CA 0.366 45.469 45.100 0.005 0.000 0.652 96 G HN 0.887 nan 8.290 nan 0.000 0.531 97 V N -3.754 116.147 119.914 -0.023 0.000 3.040 97 V HA 0.865 4.981 4.120 -0.007 0.000 0.312 97 V C -0.180 175.894 176.094 -0.033 0.000 1.115 97 V CA -1.329 60.944 62.300 -0.045 0.000 0.998 97 V CB 1.795 33.581 31.823 -0.063 0.000 1.042 97 V HN 0.298 nan 8.190 nan 0.000 0.433 98 Q N 1.538 121.293 119.800 -0.074 0.000 2.214 98 Q HA 0.680 5.016 4.340 -0.007 0.000 0.251 98 Q C -1.218 174.864 176.000 0.136 0.000 0.936 98 Q CA -0.753 55.024 55.803 -0.043 0.000 0.894 98 Q CB 2.461 31.015 28.738 -0.307 0.000 1.252 98 Q HN 0.686 nan 8.270 nan 0.000 0.448 99 L N 1.292 122.636 121.223 0.202 0.000 2.275 99 L HA 0.326 4.662 4.340 -0.007 0.000 0.288 99 L C -0.354 176.736 176.870 0.368 0.000 1.046 99 L CA -0.652 54.328 54.840 0.233 0.000 0.805 99 L CB 0.685 42.824 42.059 0.134 0.000 1.193 99 L HN 0.525 nan 8.230 nan 0.000 0.426 100 W N 3.975 125.336 121.300 0.101 0.000 2.266 100 W HA 0.447 5.102 4.660 -0.007 0.000 0.317 100 W C -0.489 175.968 176.519 -0.104 0.000 1.310 100 W CA -0.843 56.421 57.345 -0.135 0.000 1.207 100 W CB 1.130 30.457 29.460 -0.221 0.000 1.199 100 W HN 0.537 nan 8.180 nan 0.000 0.544 101 A N 5.796 128.217 122.820 -0.666 0.000 2.269 101 A HA 0.236 4.552 4.320 -0.007 0.000 0.302 101 A C -0.204 176.893 177.584 -0.812 0.000 1.266 101 A CA -0.614 51.111 52.037 -0.520 0.000 0.894 101 A CB -0.008 18.781 19.000 -0.352 0.000 1.147 101 A HN 0.723 nan 8.150 nan 0.000 0.537 102 N N 2.210 120.736 118.700 -0.290 0.000 2.483 102 N HA 0.085 4.821 4.740 -0.007 0.000 0.269 102 N C 0.330 175.864 175.510 0.040 0.000 1.209 102 N CA -0.588 52.444 53.050 -0.031 0.000 0.969 102 N CB 0.554 39.191 38.487 0.249 0.000 1.173 102 N HN 0.434 nan 8.380 nan 0.000 0.475 103 N N -0.272 118.509 118.700 0.134 0.000 2.457 103 N HA -0.125 4.611 4.740 -0.007 0.000 0.180 103 N C 0.683 176.271 175.510 0.130 0.000 1.050 103 N CA 0.438 53.545 53.050 0.095 0.000 0.906 103 N CB -0.387 38.166 38.487 0.110 0.000 0.968 103 N HN 0.644 nan 8.380 nan 0.000 0.445 104 Y N 0.480 120.837 120.300 0.096 0.000 2.133 104 Y HA -0.256 4.290 4.550 -0.007 0.000 0.287 104 Y C 2.410 178.362 175.900 0.087 0.000 1.134 104 Y CA 1.524 59.680 58.100 0.094 0.000 1.133 104 Y CB -0.625 37.923 38.460 0.146 0.000 0.987 104 Y HN 0.003 nan 8.280 nan 0.000 0.502 105 Y N 0.981 121.449 120.300 0.280 0.000 2.200 105 Y HA -0.205 4.341 4.550 -0.006 0.000 0.290 105 Y C 2.818 178.701 175.900 -0.029 0.000 1.137 105 Y CA 2.072 60.274 58.100 0.169 0.000 1.163 105 Y CB -0.482 38.134 38.460 0.260 0.000 0.988 105 Y HN 0.083 nan 8.280 nan 0.000 0.518 106 R N 0.010 120.548 120.500 0.065 0.000 2.091 106 R HA -0.179 4.157 4.340 -0.007 0.000 0.238 106 R C 2.500 178.742 176.300 -0.097 0.000 1.136 106 R CA 1.878 57.977 56.100 -0.001 0.000 0.959 106 R CB -0.461 29.847 30.300 0.013 0.000 0.856 106 R HN 0.524 nan 8.270 nan 0.000 0.437 107 S N -0.009 115.590 115.700 -0.167 0.000 2.383 107 S HA -0.120 4.346 4.470 -0.007 0.000 0.227 107 S C 1.647 175.987 174.600 -0.432 0.000 1.026 107 S CA 1.097 59.156 58.200 -0.235 0.000 0.981 107 S CB -0.170 62.900 63.200 -0.216 0.000 0.818 107 S HN 0.460 nan 8.310 nan 0.000 0.472 108 E N 0.926 120.744 120.200 -0.637 0.000 2.058 108 E HA -0.097 4.249 4.350 -0.007 0.000 0.194 108 E C 2.179 178.001 176.600 -1.297 0.000 0.997 108 E CA 1.474 57.257 56.400 -1.028 0.000 0.801 108 E CB -0.422 28.563 29.700 -1.190 0.000 0.746 108 E HN 0.429 nan 8.360 nan 0.000 0.450 109 V N 1.164 120.410 119.914 -1.114 0.000 2.307 109 V HA -0.234 3.882 4.120 -0.007 0.000 0.245 109 V C 2.155 177.833 176.094 -0.693 0.000 1.045 109 V CA 1.774 63.481 62.300 -0.988 0.000 1.024 109 V CB -0.592 30.796 31.823 -0.726 0.000 0.651 109 V HN 0.352 nan 8.190 nan 0.000 0.449 110 H N 0.365 119.194 119.070 -0.401 0.000 2.395 110 H HA -0.075 4.477 4.556 -0.007 0.000 0.299 110 H C 2.489 177.666 175.328 -0.252 0.000 1.070 110 H CA 2.127 58.020 56.048 -0.257 0.000 1.356 110 H CB -0.086 29.562 29.762 -0.189 0.000 1.401 110 H HN 0.636 nan 8.280 nan 0.000 0.524 111 T N -1.900 112.524 114.554 -0.217 0.000 3.040 111 T HA 0.125 4.471 4.350 -0.007 0.000 0.252 111 T C 2.041 176.591 174.700 -0.250 0.000 1.064 111 T CA 0.054 62.037 62.100 -0.194 0.000 1.110 111 T CB -0.182 68.578 68.868 -0.179 0.000 0.921 111 T HN 0.120 nan 8.240 nan 0.000 0.480 112 L N 0.084 121.051 121.223 -0.427 0.000 2.388 112 L HA 0.544 4.880 4.340 -0.007 0.000 0.209 112 L C 3.047 179.714 176.870 -0.338 0.000 1.061 112 L CA 0.627 55.216 54.840 -0.418 0.000 0.834 112 L CB -0.464 41.228 42.059 -0.611 0.000 1.029 112 L HN 0.297 nan 8.230 nan 0.000 0.473 113 A N 0.632 123.157 122.820 -0.493 0.000 1.862 113 A HA 0.044 4.360 4.320 -0.007 0.000 0.211 113 A C 2.150 179.699 177.584 -0.058 0.000 1.220 113 A CA 0.714 52.640 52.037 -0.186 0.000 0.616 113 A CB -0.507 18.255 19.000 -0.397 0.000 0.878 113 A HN 0.191 nan 8.150 nan 0.000 0.453 114 I N 0.302 120.785 120.570 -0.145 0.000 2.226 114 I HA -0.159 4.007 4.170 -0.007 0.000 0.245 114 I C -0.776 175.328 176.117 -0.022 0.000 1.100 114 I CA 1.297 62.558 61.300 -0.065 0.000 1.374 114 I CB -0.886 37.036 38.000 -0.130 0.000 1.057 114 I HN 0.218 nan 8.210 nan 0.000 0.413 115 P HA -0.156 nan 4.420 nan 0.000 0.225 115 P C 1.053 178.358 177.300 0.010 0.000 1.148 115 P CA 1.230 64.321 63.100 -0.015 0.000 0.779 115 P CB -0.034 31.647 31.700 -0.032 0.000 0.780 116 Q N -1.227 118.590 119.800 0.028 0.000 2.360 116 Q HA 0.169 4.505 4.340 -0.007 0.000 0.202 116 Q C 0.306 176.347 176.000 0.068 0.000 0.915 116 Q CA 0.113 55.950 55.803 0.057 0.000 0.943 116 Q CB 0.245 29.037 28.738 0.090 0.000 1.064 116 Q HN 0.327 nan 8.270 nan 0.000 0.511 117 I N 0.758 121.367 120.570 0.065 0.000 2.378 117 I HA 0.104 4.270 4.170 -0.007 0.000 0.291 117 I C 0.967 177.112 176.117 0.047 0.000 0.992 117 I CA -0.239 61.103 61.300 0.070 0.000 1.154 117 I CB 1.911 39.969 38.000 0.096 0.000 1.315 117 I HN 0.018 nan 8.210 nan 0.000 0.448 118 T N -0.545 114.034 114.554 0.041 0.000 3.015 118 T HA 0.039 4.385 4.350 -0.007 0.000 0.250 118 T C 0.644 175.361 174.700 0.030 0.000 1.057 118 T CA -0.119 62.000 62.100 0.031 0.000 1.066 118 T CB 0.102 68.986 68.868 0.027 0.000 0.959 118 T HN 0.493 nan 8.240 nan 0.000 0.488 119 D N 3.205 123.624 120.400 0.032 0.000 2.382 119 D HA 0.129 4.765 4.640 -0.007 0.000 0.259 119 D C -1.617 174.702 176.300 0.032 0.000 1.224 119 D CA -1.745 52.273 54.000 0.029 0.000 0.894 119 D CB 1.743 42.560 40.800 0.028 0.000 1.127 119 D HN 0.012 nan 8.370 nan 0.000 0.487 120 P HA -0.173 nan 4.420 nan 0.000 0.215 120 P C 0.966 178.288 177.300 0.036 0.000 1.157 120 P CA 1.763 64.882 63.100 0.031 0.000 0.874 120 P CB 0.212 31.928 31.700 0.026 0.000 0.790 121 A N -0.906 121.935 122.820 0.035 0.000 1.873 121 A HA -0.156 4.160 4.320 -0.007 0.000 0.215 121 A C 2.228 179.841 177.584 0.049 0.000 1.186 121 A CA 1.408 53.470 52.037 0.042 0.000 0.616 121 A CB -1.606 17.417 19.000 0.038 0.000 0.823 121 A HN 0.107 nan 8.150 nan 0.000 0.442 122 L N -1.110 120.139 121.223 0.043 0.000 2.093 122 L HA -0.167 4.169 4.340 -0.007 0.000 0.208 122 L C 2.859 179.763 176.870 0.056 0.000 1.085 122 L CA 1.215 56.082 54.840 0.045 0.000 0.755 122 L CB -0.413 41.670 42.059 0.040 0.000 0.904 122 L HN 0.375 nan 8.230 nan 0.000 0.435 123 R N -0.136 120.396 120.500 0.053 0.000 2.081 123 R HA -0.121 4.215 4.340 -0.007 0.000 0.235 123 R C 2.416 178.740 176.300 0.040 0.000 1.131 123 R CA 1.335 57.464 56.100 0.048 0.000 0.960 123 R CB -0.464 29.858 30.300 0.037 0.000 0.856 123 R HN 0.326 nan 8.270 nan 0.000 0.436 124 A N 1.183 124.032 122.820 0.047 0.000 1.930 124 A HA -0.029 4.287 4.320 -0.007 0.000 0.217 124 A C 2.348 179.970 177.584 0.063 0.000 1.175 124 A CA 1.447 53.517 52.037 0.054 0.000 0.627 124 A CB -0.519 18.516 19.000 0.059 0.000 0.815 124 A HN 0.379 nan 8.150 nan 0.000 0.443 125 A N 0.012 122.873 122.820 0.069 0.000 1.902 125 A HA 0.177 4.493 4.320 -0.007 0.000 0.217 125 A C 2.501 180.048 177.584 -0.062 0.000 1.181 125 A CA 1.998 54.080 52.037 0.075 0.000 0.623 125 A CB -1.007 18.054 19.000 0.102 0.000 0.818 125 A HN 1.000 nan 8.150 nan 0.000 0.443 126 A N -0.527 122.293 122.820 0.000 0.000 1.877 126 A HA -0.099 4.217 4.320 -0.007 0.000 0.216 126 A C 2.441 180.021 177.584 -0.007 0.000 1.186 126 A CA 2.120 54.216 52.037 0.097 0.000 0.620 126 A CB -1.001 18.151 19.000 0.254 0.000 0.822 126 A HN 0.444 nan 8.150 nan 0.000 0.443 127 S N -0.273 115.400 115.700 -0.044 0.000 2.383 127 S HA -0.108 4.358 4.470 -0.007 0.000 0.229 127 S C 2.238 176.849 174.600 0.018 0.000 1.030 127 S CA 1.314 59.491 58.200 -0.038 0.000 1.002 127 S CB -0.436 62.796 63.200 0.053 0.000 0.829 127 S HN 0.808 nan 8.310 nan 0.000 0.467 128 A N 0.441 123.267 122.820 0.010 0.000 1.897 128 A HA 0.009 4.325 4.320 -0.007 0.000 0.215 128 A C 2.282 179.831 177.584 -0.057 0.000 1.181 128 A CA 1.302 53.372 52.037 0.056 0.000 0.620 128 A CB -0.873 18.259 19.000 0.220 0.000 0.821 128 A HN 0.362 nan 8.150 nan 0.000 0.443 129 V N -0.056 119.634 119.914 -0.373 0.000 2.515 129 V HA -0.130 3.986 4.120 -0.007 0.000 0.250 129 V C 2.696 178.801 176.094 0.018 0.000 1.058 129 V CA 1.951 63.946 62.300 -0.509 0.000 1.064 129 V CB -0.632 30.603 31.823 -0.981 0.000 0.675 129 V HN 0.581 nan 8.190 nan 0.000 0.461 130 A N -0.519 122.354 122.820 0.088 0.000 2.070 130 A HA -0.146 4.170 4.320 -0.007 0.000 0.220 130 A C 1.910 179.572 177.584 0.129 0.000 1.159 130 A CA 1.607 53.753 52.037 0.183 0.000 0.656 130 A CB -0.301 18.745 19.000 0.076 0.000 0.800 130 A HN 0.623 nan 8.150 nan 0.000 0.453 131 E N -0.237 119.987 120.200 0.040 0.000 2.479 131 E HA 0.126 4.472 4.350 -0.007 0.000 0.193 131 E C -0.169 176.382 176.600 -0.081 0.000 1.049 131 E CA 0.000 56.381 56.400 -0.032 0.000 0.870 131 E CB -0.026 29.666 29.700 -0.014 0.000 0.944 131 E HN 0.319 nan 8.360 nan 0.000 0.492 132 V N 4.783 124.633 119.914 -0.107 0.000 2.488 132 V HA 0.111 4.227 4.120 -0.007 0.000 0.277 132 V C -2.096 173.841 176.094 -0.262 0.000 1.046 132 V CA -1.397 60.730 62.300 -0.289 0.000 0.986 132 V CB 0.896 32.353 31.823 -0.611 0.000 0.989 132 V HN -0.002 nan 8.190 nan 0.000 0.475 133 P HA 0.204 nan 4.420 nan 0.000 0.277 133 P C -0.347 176.928 177.300 -0.043 0.000 1.354 133 P CA -0.044 62.983 63.100 -0.122 0.000 0.891 133 P CB 0.617 32.281 31.700 -0.061 0.000 1.058 134 S N 3.119 118.841 115.700 0.037 0.000 2.690 134 S HA 0.558 5.024 4.470 -0.007 0.000 0.291 134 S C 0.041 174.797 174.600 0.259 0.000 1.138 134 S CA -0.707 57.642 58.200 0.249 0.000 1.013 134 S CB 0.521 63.867 63.200 0.243 0.000 1.053 134 S HN 0.081 nan 8.310 nan 0.000 0.539 135 F N 1.247 121.339 119.950 0.237 0.000 2.506 135 F HA 0.274 4.797 4.527 -0.007 0.000 0.351 135 F C 1.049 177.031 175.800 0.303 0.000 1.136 135 F CA 0.170 58.290 58.000 0.200 0.000 1.298 135 F CB 0.549 39.603 39.000 0.089 0.000 1.145 135 F HN 0.652 nan 8.300 nan 0.000 0.593 136 Q N 2.655 122.662 119.800 0.344 0.000 2.307 136 Q HA 0.285 4.621 4.340 -0.007 0.000 0.262 136 Q C -1.805 174.404 176.000 0.349 0.000 0.961 136 Q CA -0.743 55.257 55.803 0.329 0.000 0.882 136 Q CB 0.793 29.632 28.738 0.168 0.000 1.264 136 Q HN 0.559 nan 8.270 nan 0.000 0.446 137 W N 4.672 126.022 121.300 0.083 0.000 2.390 137 W HA 0.361 5.017 4.660 -0.007 0.000 0.312 137 W C -0.606 175.967 176.519 0.090 0.000 1.123 137 W CA -0.622 56.793 57.345 0.118 0.000 1.202 137 W CB 0.868 30.403 29.460 0.125 0.000 1.251 137 W HN 0.550 nan 8.180 nan 0.000 0.511 138 L N 4.904 126.318 121.223 0.318 0.000 2.598 138 L HA 0.112 4.448 4.340 -0.007 0.000 0.241 138 L C 0.997 178.069 176.870 0.338 0.000 1.244 138 L CA -0.141 54.865 54.840 0.276 0.000 1.198 138 L CB -0.300 41.900 42.059 0.235 0.000 1.448 138 L HN 0.472 nan 8.230 nan 0.000 0.406 139 D N 0.186 120.780 120.400 0.323 0.000 2.339 139 D HA -0.013 4.623 4.640 -0.007 0.000 0.217 139 D C 0.530 176.823 176.300 -0.012 0.000 1.050 139 D CA 0.019 54.173 54.000 0.256 0.000 0.856 139 D CB 0.449 41.501 40.800 0.420 0.000 0.922 139 D HN 0.322 nan 8.370 nan 0.000 0.518 140 R N -0.451 120.046 120.500 -0.005 0.000 2.651 140 R HA 0.263 4.599 4.340 -0.007 0.000 0.278 140 R C 0.152 176.419 176.300 -0.056 0.000 1.010 140 R CA -0.743 55.277 56.100 -0.132 0.000 0.896 140 R CB 0.829 31.089 30.300 -0.067 0.000 1.211 140 R HN -0.247 nan 8.270 nan 0.000 0.456 141 N N 1.216 119.816 118.700 -0.166 0.000 2.137 141 N HA -0.178 4.558 4.740 -0.007 0.000 0.190 141 N C 1.501 177.103 175.510 0.153 0.000 1.017 141 N CA 2.034 55.134 53.050 0.084 0.000 0.859 141 N CB 0.078 38.658 38.487 0.155 0.000 1.002 141 N HN 0.498 nan 8.380 nan 0.000 0.428 142 V N -1.709 118.259 119.914 0.090 0.000 2.688 142 V HA -0.179 3.937 4.120 -0.007 0.000 0.256 142 V C 2.127 178.279 176.094 0.096 0.000 1.084 142 V CA 2.070 64.428 62.300 0.096 0.000 1.103 142 V CB -1.972 29.896 31.823 0.076 0.000 0.688 142 V HN 0.546 nan 8.190 nan 0.000 0.480 143 T N -2.214 112.399 114.554 0.099 0.000 2.995 143 T HA -0.043 4.303 4.350 -0.007 0.000 0.269 143 T C 1.721 176.471 174.700 0.082 0.000 1.091 143 T CA 1.357 63.509 62.100 0.086 0.000 1.128 143 T CB -0.294 68.624 68.868 0.082 0.000 0.891 143 T HN 0.363 nan 8.240 nan 0.000 0.492 144 V N 2.215 122.190 119.914 0.103 0.000 2.270 144 V HA -0.111 4.005 4.120 -0.007 0.000 0.245 144 V C 2.433 178.560 176.094 0.054 0.000 1.043 144 V CA 1.987 64.326 62.300 0.064 0.000 1.014 144 V CB -0.467 31.395 31.823 0.066 0.000 0.645 144 V HN 0.494 nan 8.190 nan 0.000 0.447 145 D N -0.675 119.769 120.400 0.073 0.000 2.340 145 D HA 0.008 4.644 4.640 -0.007 0.000 0.220 145 D C 1.700 178.039 176.300 0.064 0.000 1.039 145 D CA 1.128 55.169 54.000 0.068 0.000 0.866 145 D CB 0.496 41.340 40.800 0.074 0.000 0.913 145 D HN 0.691 nan 8.370 nan 0.000 0.523 146 T N -2.517 112.076 114.554 0.064 0.000 3.556 146 T HA 0.113 4.459 4.350 -0.007 0.000 0.204 146 T C 2.227 176.960 174.700 0.055 0.000 0.896 146 T CA -0.293 61.846 62.100 0.066 0.000 1.380 146 T CB -0.360 68.556 68.868 0.081 0.000 1.584 146 T HN -0.095 nan 8.240 nan 0.000 0.411 147 L N 0.879 122.139 121.223 0.061 0.000 2.013 147 L HA -0.030 4.306 4.340 -0.007 0.000 0.212 147 L C 2.770 179.647 176.870 0.012 0.000 1.073 147 L CA 1.374 56.245 54.840 0.053 0.000 0.753 147 L CB -0.823 41.251 42.059 0.025 0.000 0.890 147 L HN 0.244 nan 8.230 nan 0.000 0.432 148 L N -0.377 120.845 121.223 -0.002 0.000 2.017 148 L HA -0.150 4.186 4.340 -0.007 0.000 0.208 148 L C 2.399 179.193 176.870 -0.127 0.000 1.073 148 L CA 1.604 56.415 54.840 -0.049 0.000 0.745 148 L CB -0.391 41.649 42.059 -0.031 0.000 0.894 148 L HN -0.090 nan 8.230 nan 0.000 0.432 149 V N -0.352 119.515 119.914 -0.078 0.000 2.343 149 V HA -0.335 3.781 4.120 -0.007 0.000 0.247 149 V C 2.564 178.549 176.094 -0.180 0.000 1.051 149 V CA 2.075 64.309 62.300 -0.109 0.000 1.036 149 V CB -0.735 31.113 31.823 0.041 0.000 0.654 149 V HN 0.562 nan 8.190 nan 0.000 0.451 150 Q N -0.370 119.383 119.800 -0.078 0.000 2.030 150 Q HA -0.205 4.131 4.340 -0.007 0.000 0.204 150 Q C 2.388 178.322 176.000 -0.109 0.000 0.986 150 Q CA 2.285 58.059 55.803 -0.049 0.000 0.843 150 Q CB -0.495 28.260 28.738 0.029 0.000 0.904 150 Q HN 0.607 nan 8.270 nan 0.000 0.420 151 T N 1.416 115.907 114.554 -0.106 0.000 2.708 151 T HA -0.100 4.246 4.350 -0.007 0.000 0.266 151 T C 1.875 176.340 174.700 -0.392 0.000 1.037 151 T CA 0.987 63.010 62.100 -0.128 0.000 1.146 151 T CB -0.229 68.625 68.868 -0.023 0.000 0.865 151 T HN 0.158 nan 8.240 nan 0.000 0.435 152 L N 0.723 121.631 121.223 -0.525 0.000 2.083 152 L HA -0.082 4.254 4.340 -0.007 0.000 0.209 152 L C 2.853 179.211 176.870 -0.854 0.000 1.083 152 L CA 0.895 55.242 54.840 -0.821 0.000 0.752 152 L CB -0.579 40.709 42.059 -1.285 0.000 0.899 152 L HN 0.221 nan 8.230 nan 0.000 0.433 153 S N -0.308 114.976 115.700 -0.694 0.000 2.368 153 S HA -0.178 4.288 4.470 -0.007 0.000 0.224 153 S C 1.843 176.327 174.600 -0.194 0.000 1.029 153 S CA 1.258 59.329 58.200 -0.215 0.000 0.988 153 S CB -0.147 63.027 63.200 -0.044 0.000 0.838 153 S HN 0.459 nan 8.310 nan 0.000 0.462 154 E N 0.692 120.727 120.200 -0.275 0.000 2.110 154 E HA -0.074 4.272 4.350 -0.007 0.000 0.193 154 E C 1.931 178.124 176.600 -0.678 0.000 0.988 154 E CA 0.953 57.171 56.400 -0.305 0.000 0.804 154 E CB -0.240 29.398 29.700 -0.102 0.000 0.745 154 E HN 0.479 nan 8.360 nan 0.000 0.458 155 I N 0.825 120.835 120.570 -0.934 0.000 2.252 155 I HA -0.255 3.911 4.170 -0.007 0.000 0.245 155 I C 2.731 178.601 176.117 -0.411 0.000 1.102 155 I CA 0.932 61.642 61.300 -0.984 0.000 1.385 155 I CB -0.231 37.266 38.000 -0.840 0.000 1.064 155 I HN 0.033 nan 8.210 nan 0.000 0.414 156 R N 1.342 121.695 120.500 -0.244 0.000 2.083 156 R HA -0.264 4.072 4.340 -0.007 0.000 0.237 156 R C 2.243 178.508 176.300 -0.058 0.000 1.137 156 R CA 2.176 58.239 56.100 -0.061 0.000 0.951 156 R CB -0.343 30.014 30.300 0.093 0.000 0.851 156 R HN 0.410 nan 8.270 nan 0.000 0.434 157 E N -0.110 120.042 120.200 -0.081 0.000 2.058 157 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 157 E C 1.789 178.379 176.600 -0.018 0.000 0.997 157 E CA 1.423 57.801 56.400 -0.037 0.000 0.801 157 E CB -0.183 29.500 29.700 -0.028 0.000 0.746 157 E HN 0.509 nan 8.360 nan 0.000 0.450 158 A N 0.991 123.776 122.820 -0.058 0.000 1.930 158 A HA -0.182 4.134 4.320 -0.007 0.000 0.217 158 A C 1.919 179.576 177.584 0.122 0.000 1.175 158 A CA 1.544 53.624 52.037 0.072 0.000 0.627 158 A CB -0.515 18.545 19.000 0.101 0.000 0.815 158 A HN 0.272 nan 8.150 nan 0.000 0.443 159 N N -0.112 118.627 118.700 0.066 0.000 2.171 159 N HA -0.114 4.622 4.740 -0.007 0.000 0.184 159 N C 1.819 177.350 175.510 0.035 0.000 1.021 159 N CA 1.384 54.472 53.050 0.063 0.000 0.854 159 N CB -0.427 38.079 38.487 0.031 0.000 0.994 159 N HN 0.647 nan 8.380 nan 0.000 0.426 160 Q N -0.165 119.648 119.800 0.021 0.000 2.297 160 Q HA 0.141 4.477 4.340 -0.007 0.000 0.204 160 Q C 1.117 177.132 176.000 0.024 0.000 0.962 160 Q CA 0.854 56.666 55.803 0.015 0.000 0.879 160 Q CB 0.084 28.826 28.738 0.007 0.000 0.947 160 Q HN 0.316 nan 8.270 nan 0.000 0.462 161 A N -0.169 122.675 122.820 0.039 0.000 2.302 161 A HA 0.359 4.675 4.320 -0.007 0.000 0.219 161 A C 1.230 178.846 177.584 0.053 0.000 1.243 161 A CA 0.663 52.728 52.037 0.047 0.000 0.856 161 A CB -0.164 18.872 19.000 0.060 0.000 0.893 161 A HN 0.404 nan 8.150 nan 0.000 0.491 162 G N -1.892 106.936 108.800 0.047 0.000 2.144 162 G HA2 0.149 4.105 3.960 -0.007 0.000 0.218 162 G HA3 0.149 4.105 3.960 -0.007 0.000 0.218 162 G C 0.419 175.338 174.900 0.031 0.000 0.988 162 G CA 0.024 45.144 45.100 0.033 0.000 0.659 162 G HN 1.614 nan 8.290 nan 0.000 0.522 163 A N -0.112 122.743 122.820 0.057 0.000 2.587 163 A HA 0.465 4.781 4.320 -0.007 0.000 0.235 163 A C 0.447 177.991 177.584 -0.067 0.000 1.044 163 A CA 1.397 53.443 52.037 0.015 0.000 0.754 163 A CB 0.178 19.220 19.000 0.069 0.000 0.968 163 A HN 1.498 nan 8.150 nan 0.000 0.509 164 N N 2.240 120.877 118.700 -0.105 0.000 2.519 164 N HA 0.519 5.255 4.740 -0.007 0.000 0.291 164 N C -2.793 172.648 175.510 -0.116 0.000 1.107 164 N CA -1.253 51.741 53.050 -0.093 0.000 0.904 164 N CB 1.850 40.309 38.487 -0.045 0.000 1.500 164 N HN 0.426 nan 8.380 nan 0.000 0.510 165 P HA 0.164 nan 4.420 nan 0.000 0.275 165 P C -0.660 176.529 177.300 -0.186 0.000 1.266 165 P CA -0.326 62.704 63.100 -0.117 0.000 0.793 165 P CB 0.449 32.097 31.700 -0.088 0.000 1.074 166 Q N -0.479 119.251 119.800 -0.116 0.000 2.432 166 Q HA 0.090 4.426 4.340 -0.007 0.000 0.264 166 Q C -0.888 175.046 176.000 -0.110 0.000 1.035 166 Q CA 0.033 55.782 55.803 -0.090 0.000 0.908 166 Q CB -0.175 28.547 28.738 -0.025 0.000 1.280 166 Q HN 0.297 nan 8.270 nan 0.000 0.455 167 Y N 0.291 120.598 120.300 0.012 0.000 2.304 167 Y HA 0.463 5.009 4.550 -0.007 0.000 0.327 167 Y C 0.284 176.162 175.900 -0.038 0.000 1.209 167 Y CA 0.029 58.150 58.100 0.034 0.000 1.299 167 Y CB 1.401 39.925 38.460 0.106 0.000 1.249 167 Y HN 0.805 nan 8.280 nan 0.000 0.519 168 A N 1.660 124.570 122.820 0.150 0.000 2.356 168 A HA 0.883 5.199 4.320 -0.007 0.000 0.323 168 A C -0.898 176.675 177.584 -0.018 0.000 1.119 168 A CA -0.538 51.494 52.037 -0.009 0.000 0.790 168 A CB 0.751 19.676 19.000 -0.124 0.000 1.273 168 A HN 0.819 nan 8.150 nan 0.000 0.452 169 A N 0.665 123.424 122.820 -0.103 0.000 2.293 169 A HA 0.672 4.988 4.320 -0.007 0.000 0.302 169 A C -0.288 177.155 177.584 -0.235 0.000 1.119 169 A CA -0.403 51.559 52.037 -0.124 0.000 0.823 169 A CB 0.533 19.452 19.000 -0.135 0.000 1.097 169 A HN 0.788 nan 8.150 nan 0.000 0.491 170 Q N 1.153 120.758 119.800 -0.324 0.000 2.320 170 Q HA 0.509 4.845 4.340 -0.007 0.000 0.268 170 Q C -1.407 174.301 176.000 -0.487 0.000 1.023 170 Q CA -0.319 55.025 55.803 -0.765 0.000 0.744 170 Q CB 1.876 29.783 28.738 -1.384 0.000 1.246 170 Q HN 0.593 nan 8.270 nan 0.000 0.462 171 I N 2.435 122.925 120.570 -0.132 0.000 2.582 171 I HA 0.449 4.615 4.170 -0.007 0.000 0.292 171 I C -0.348 175.896 176.117 0.212 0.000 1.066 171 I CA -0.952 60.400 61.300 0.087 0.000 1.053 171 I CB 2.066 40.077 38.000 0.018 0.000 1.241 171 I HN 0.278 nan 8.210 nan 0.000 0.421 172 V N 5.878 125.815 119.914 0.038 0.000 2.435 172 V HA 0.409 4.525 4.120 -0.007 0.000 0.290 172 V C 0.100 176.184 176.094 -0.018 0.000 1.030 172 V CA -0.807 61.365 62.300 -0.213 0.000 0.881 172 V CB 2.050 33.299 31.823 -0.958 0.000 0.983 172 V HN 0.419 nan 8.190 nan 0.000 0.445 173 V N 5.564 125.511 119.914 0.055 0.000 2.364 173 V HA 0.332 4.448 4.120 -0.007 0.000 0.272 173 V C -0.685 175.616 176.094 0.344 0.000 1.036 173 V CA -0.327 62.112 62.300 0.232 0.000 0.880 173 V CB 0.743 32.695 31.823 0.215 0.000 0.991 173 V HN 0.818 nan 8.190 nan 0.000 0.460 174 Y N 4.115 124.563 120.300 0.248 0.000 2.516 174 Y HA 0.469 5.016 4.550 -0.006 0.000 0.329 174 Y C -0.260 175.712 175.900 0.120 0.000 1.095 174 Y CA -1.116 57.090 58.100 0.175 0.000 1.213 174 Y CB 0.865 39.450 38.460 0.209 0.000 1.109 174 Y HN 0.666 nan 8.280 nan 0.000 0.630 175 D N 2.527 122.962 120.400 0.058 0.000 2.822 175 D HA 0.200 4.836 4.640 -0.007 0.000 0.327 175 D C -0.454 175.843 176.300 -0.004 0.000 1.577 175 D CA 0.101 53.958 54.000 -0.238 0.000 0.785 175 D CB 0.246 40.631 40.800 -0.693 0.000 1.199 175 D HN 0.431 nan 8.370 nan 0.000 0.443 176 L N 2.022 123.186 121.223 -0.099 0.000 2.514 176 L HA 0.164 4.500 4.340 -0.007 0.000 0.280 176 L C -1.655 175.169 176.870 -0.078 0.000 1.223 176 L CA -0.774 53.851 54.840 -0.358 0.000 0.864 176 L CB 0.179 41.941 42.059 -0.495 0.000 1.118 176 L HN 0.033 nan 8.230 nan 0.000 0.494 177 P HA 0.003 nan 4.420 nan 0.000 0.272 177 P C -0.597 176.794 177.300 0.151 0.000 1.223 177 P CA -0.143 63.049 63.100 0.153 0.000 0.784 177 P CB 0.530 32.312 31.700 0.137 0.000 0.923 178 D N -1.244 119.239 120.400 0.139 0.000 2.701 178 D HA -0.194 4.442 4.640 -0.007 0.000 0.235 178 D C 0.432 176.856 176.300 0.207 0.000 1.155 178 D CA 0.965 55.048 54.000 0.138 0.000 0.649 178 D CB -1.186 39.677 40.800 0.104 0.000 1.050 178 D HN 0.437 nan 8.370 nan 0.000 0.425 179 R N 0.858 121.420 120.500 0.104 0.000 2.679 179 R HA 0.059 4.395 4.340 -0.007 0.000 0.268 179 R C 0.168 176.529 176.300 0.102 0.000 1.044 179 R CA 0.257 56.382 56.100 0.041 0.000 1.105 179 R CB 0.440 30.651 30.300 -0.148 0.000 0.989 179 R HN 0.153 nan 8.270 nan 0.000 0.447 180 D N 1.998 122.488 120.400 0.150 0.000 2.746 180 D HA -0.180 4.456 4.640 -0.007 0.000 0.241 180 D C 1.274 177.669 176.300 0.159 0.000 1.140 180 D CA 0.949 55.039 54.000 0.150 0.000 0.707 180 D CB -1.637 39.203 40.800 0.066 0.000 1.034 180 D HN 0.776 nan 8.370 nan 0.000 0.423 181 c N -1.008 117.739 118.600 0.245 0.000 2.410 181 c HA 0.135 4.701 4.570 -0.007 0.000 0.281 181 c C 2.404 176.554 174.090 0.099 0.000 1.318 181 c CA 0.943 57.358 56.329 0.144 0.000 1.776 181 c CB -0.762 41.786 42.510 0.063 0.000 1.942 181 c HN 0.619 nan 8.230 nan 0.000 0.508 182 A N 0.509 123.396 122.820 0.112 0.000 2.308 182 A HA 0.678 4.994 4.320 -0.007 0.000 0.217 182 A C 1.325 178.956 177.584 0.078 0.000 1.216 182 A CA 0.615 52.703 52.037 0.085 0.000 0.864 182 A CB -0.646 18.406 19.000 0.086 0.000 0.902 182 A HN 0.882 nan 8.150 nan 0.000 0.499 183 A N -0.743 122.118 122.820 0.068 0.000 2.386 183 A HA 0.559 4.875 4.320 -0.007 0.000 0.248 183 A C 1.551 179.212 177.584 0.129 0.000 1.082 183 A CA 0.264 52.344 52.037 0.073 0.000 0.789 183 A CB 0.158 19.172 19.000 0.022 0.000 1.025 183 A HN 1.075 nan 8.150 nan 0.000 0.490 184 A N 0.959 123.894 122.820 0.191 0.000 1.969 184 A HA 0.408 4.724 4.320 -0.007 0.000 0.218 184 A C 1.159 178.826 177.584 0.138 0.000 1.169 184 A CA 1.864 54.026 52.037 0.208 0.000 0.635 184 A CB -0.401 18.776 19.000 0.294 0.000 0.810 184 A HN 2.247 nan 8.150 nan 0.000 0.445 185 A N -1.661 121.226 122.820 0.112 0.000 2.574 185 A HA 0.634 4.950 4.320 -0.007 0.000 0.297 185 A C -0.460 177.164 177.584 0.068 0.000 1.062 185 A CA 0.183 52.270 52.037 0.083 0.000 0.686 185 A CB 1.033 20.077 19.000 0.073 0.000 1.285 185 A HN 0.553 nan 8.150 nan 0.000 0.403 186 S N -0.169 115.560 115.700 0.049 0.000 2.513 186 S HA 0.480 4.946 4.470 -0.007 0.000 0.299 186 S C 0.186 174.791 174.600 0.008 0.000 1.087 186 S CA -0.602 57.612 58.200 0.024 0.000 1.012 186 S CB 0.951 64.162 63.200 0.017 0.000 1.044 186 S HN 0.662 nan 8.310 nan 0.000 0.485 187 N N 1.728 120.419 118.700 -0.015 0.000 2.280 187 N HA 0.204 4.940 4.740 -0.007 0.000 0.192 187 N C 0.679 176.129 175.510 -0.100 0.000 1.109 187 N CA -0.106 52.923 53.050 -0.036 0.000 0.855 187 N CB 0.321 38.798 38.487 -0.017 0.000 0.974 187 N HN 0.626 nan 8.380 nan 0.000 0.482 188 G N 1.409 110.130 108.800 -0.133 0.000 2.340 188 G HA2 -0.063 3.893 3.960 -0.007 0.000 0.245 188 G HA3 -0.063 3.893 3.960 -0.007 0.000 0.245 188 G C 0.861 175.658 174.900 -0.173 0.000 1.294 188 G CA -0.296 44.678 45.100 -0.211 0.000 0.896 188 G HN 0.434 nan 8.290 nan 0.000 0.522 189 E N 1.283 121.301 120.200 -0.303 0.000 2.358 189 E HA -0.019 4.327 4.350 -0.007 0.000 0.195 189 E C -0.368 176.181 176.600 -0.085 0.000 1.010 189 E CA 0.139 56.377 56.400 -0.269 0.000 0.856 189 E CB 0.250 29.675 29.700 -0.458 0.000 0.795 189 E HN 0.451 nan 8.360 nan 0.000 0.504 190 W N 0.838 122.115 121.300 -0.038 0.000 2.627 190 W HA 0.658 5.314 4.660 -0.007 0.000 0.339 190 W C -0.364 176.148 176.519 -0.012 0.000 1.058 190 W CA -1.647 55.686 57.345 -0.021 0.000 1.223 190 W CB 1.499 30.947 29.460 -0.021 0.000 1.389 190 W HN -0.060 nan 8.180 nan 0.000 0.541 191 A N 3.166 126.131 122.820 0.241 0.000 2.342 191 A HA 0.545 4.861 4.320 -0.007 0.000 0.323 191 A C 0.786 178.420 177.584 0.085 0.000 1.125 191 A CA -0.591 51.524 52.037 0.129 0.000 0.785 191 A CB 0.964 20.019 19.000 0.092 0.000 1.221 191 A HN 0.643 nan 8.150 nan 0.000 0.463 192 I N 1.656 122.264 120.570 0.062 0.000 2.194 192 I HA -0.337 3.829 4.170 -0.007 0.000 0.246 192 I C 2.681 178.804 176.117 0.010 0.000 1.093 192 I CA 2.006 63.322 61.300 0.027 0.000 1.355 192 I CB -0.196 37.815 38.000 0.018 0.000 1.046 192 I HN 0.748 nan 8.210 nan 0.000 0.413 193 A N 0.166 122.997 122.820 0.017 0.000 2.121 193 A HA -0.087 4.229 4.320 -0.007 0.000 0.218 193 A C 1.123 178.711 177.584 0.006 0.000 1.154 193 A CA 1.201 53.243 52.037 0.009 0.000 0.679 193 A CB -0.375 18.634 19.000 0.015 0.000 0.795 193 A HN 0.448 nan 8.150 nan 0.000 0.458 194 N N 0.355 119.062 118.700 0.011 0.000 2.660 194 N HA 0.102 4.838 4.740 -0.007 0.000 0.316 194 N C -0.264 175.222 175.510 -0.040 0.000 1.774 194 N CA -0.144 52.907 53.050 0.003 0.000 0.946 194 N CB 0.410 38.918 38.487 0.035 0.000 1.322 194 N HN 0.334 nan 8.380 nan 0.000 0.492 195 N N -0.186 118.479 118.700 -0.058 0.000 2.776 195 N HA -0.160 4.576 4.740 -0.007 0.000 0.250 195 N C 1.207 176.613 175.510 -0.173 0.000 1.112 195 N CA 0.871 53.858 53.050 -0.106 0.000 0.733 195 N CB -1.140 37.276 38.487 -0.119 0.000 1.097 195 N HN 0.535 nan 8.380 nan 0.000 0.558 196 G N -0.811 107.923 108.800 -0.111 0.000 2.408 196 G HA2 -0.154 3.802 3.960 -0.007 0.000 0.217 196 G HA3 -0.154 3.802 3.960 -0.007 0.000 0.217 196 G C 1.550 176.392 174.900 -0.097 0.000 1.150 196 G CA 1.068 46.104 45.100 -0.107 0.000 0.776 196 G HN 0.290 nan 8.290 nan 0.000 0.542 197 V N 1.713 121.591 119.914 -0.060 0.000 2.255 197 V HA -0.229 3.887 4.120 -0.007 0.000 0.247 197 V C 2.693 178.740 176.094 -0.078 0.000 1.051 197 V CA 2.014 64.290 62.300 -0.041 0.000 1.018 197 V CB -0.510 31.285 31.823 -0.046 0.000 0.641 197 V HN 0.316 nan 8.190 nan 0.000 0.445 198 N N 0.671 119.295 118.700 -0.127 0.000 2.166 198 N HA -0.144 4.592 4.740 -0.007 0.000 0.186 198 N C 1.655 177.037 175.510 -0.213 0.000 1.019 198 N CA 1.409 54.371 53.050 -0.147 0.000 0.856 198 N CB -0.654 37.755 38.487 -0.130 0.000 0.993 198 N HN 0.481 nan 8.380 nan 0.000 0.426 199 N N 0.332 118.800 118.700 -0.386 0.000 2.104 199 N HA -0.177 4.559 4.740 -0.007 0.000 0.190 199 N C 1.690 176.858 175.510 -0.569 0.000 1.024 199 N CA 0.785 53.371 53.050 -0.774 0.000 0.853 199 N CB -0.637 36.818 38.487 -1.719 0.000 1.008 199 N HN 0.386 nan 8.380 nan 0.000 0.424 200 Y N 1.688 121.777 120.300 -0.352 0.000 2.220 200 Y HA -0.017 4.528 4.550 -0.007 0.000 0.291 200 Y C 2.055 178.057 175.900 0.170 0.000 1.129 200 Y CA 1.394 59.529 58.100 0.058 0.000 1.161 200 Y CB 0.046 38.573 38.460 0.111 0.000 0.997 200 Y HN -0.062 nan 8.280 nan 0.000 0.522 201 K N -0.174 120.263 120.400 0.063 0.000 2.057 201 K HA -0.188 4.128 4.320 -0.007 0.000 0.207 201 K C 2.293 178.933 176.600 0.066 0.000 1.049 201 K CA 1.107 57.371 56.287 -0.039 0.000 0.931 201 K CB -0.362 31.966 32.500 -0.288 0.000 0.714 201 K HN 0.392 nan 8.250 nan 0.000 0.440 202 A N 1.069 123.899 122.820 0.018 0.000 1.877 202 A HA -0.228 4.088 4.320 -0.007 0.000 0.216 202 A C 2.002 179.648 177.584 0.103 0.000 1.186 202 A CA 1.443 53.508 52.037 0.047 0.000 0.620 202 A CB -0.924 18.076 19.000 -0.000 0.000 0.822 202 A HN 0.396 nan 8.150 nan 0.000 0.443 203 Y N 0.877 121.172 120.300 -0.009 0.000 1.997 203 Y HA -0.332 4.214 4.550 -0.007 0.000 0.265 203 Y C 2.099 177.967 175.900 -0.054 0.000 1.193 203 Y CA 2.256 60.368 58.100 0.019 0.000 1.106 203 Y CB -0.395 38.085 38.460 0.034 0.000 0.940 203 Y HN 0.270 nan 8.280 nan 0.000 0.494 204 I N 0.710 121.201 120.570 -0.133 0.000 2.226 204 I HA -0.322 3.844 4.170 -0.007 0.000 0.245 204 I C 1.979 178.058 176.117 -0.063 0.000 1.100 204 I CA 1.587 62.792 61.300 -0.159 0.000 1.374 204 I CB -1.564 36.473 38.000 0.061 0.000 1.057 204 I HN 0.398 nan 8.210 nan 0.000 0.413 205 N N 0.775 119.503 118.700 0.046 0.000 2.166 205 N HA -0.211 4.525 4.740 -0.007 0.000 0.186 205 N C 1.972 177.481 175.510 -0.002 0.000 1.019 205 N CA 1.066 54.140 53.050 0.040 0.000 0.856 205 N CB -0.408 38.132 38.487 0.087 0.000 0.993 205 N HN 0.238 nan 8.380 nan 0.000 0.426 206 R N 1.132 121.624 120.500 -0.013 0.000 2.073 206 R HA 0.169 4.505 4.340 -0.007 0.000 0.229 206 R C 2.080 178.354 176.300 -0.043 0.000 1.120 206 R CA 0.749 56.843 56.100 -0.011 0.000 0.967 206 R CB -0.639 29.670 30.300 0.015 0.000 0.862 206 R HN 0.218 nan 8.270 nan 0.000 0.436 207 I N 0.251 120.746 120.570 -0.125 0.000 2.208 207 I HA -0.298 3.868 4.170 -0.007 0.000 0.245 207 I C 2.627 178.710 176.117 -0.057 0.000 1.097 207 I CA 1.585 62.806 61.300 -0.131 0.000 1.363 207 I CB -0.365 37.478 38.000 -0.261 0.000 1.051 207 I HN 0.233 nan 8.210 nan 0.000 0.413 208 R N 1.277 121.743 120.500 -0.057 0.000 2.083 208 R HA -0.224 4.112 4.340 -0.007 0.000 0.237 208 R C 2.138 178.445 176.300 0.012 0.000 1.137 208 R CA 1.952 58.037 56.100 -0.025 0.000 0.951 208 R CB -0.192 30.084 30.300 -0.041 0.000 0.851 208 R HN 0.408 nan 8.270 nan 0.000 0.434 209 E N 0.171 120.376 120.200 0.008 0.000 2.058 209 E HA -0.218 4.128 4.350 -0.007 0.000 0.194 209 E C 2.104 178.730 176.600 0.044 0.000 0.997 209 E CA 1.717 58.128 56.400 0.019 0.000 0.801 209 E CB -0.181 29.527 29.700 0.015 0.000 0.746 209 E HN 0.436 nan 8.360 nan 0.000 0.450 210 I N 1.054 121.664 120.570 0.067 0.000 2.226 210 I HA -0.279 3.887 4.170 -0.007 0.000 0.245 210 I C 2.352 178.604 176.117 0.225 0.000 1.100 210 I CA 0.943 62.333 61.300 0.150 0.000 1.374 210 I CB -0.218 37.859 38.000 0.129 0.000 1.057 210 I HN 0.101 nan 8.210 nan 0.000 0.413 211 L N 0.291 121.614 121.223 0.165 0.000 2.042 211 L HA -0.245 4.091 4.340 -0.007 0.000 0.210 211 L C 2.564 179.592 176.870 0.264 0.000 1.076 211 L CA 1.559 56.554 54.840 0.258 0.000 0.749 211 L CB -0.590 41.574 42.059 0.174 0.000 0.893 211 L HN 0.238 nan 8.230 nan 0.000 0.432 212 I N 0.001 120.661 120.570 0.150 0.000 2.208 212 I HA -0.333 3.833 4.170 -0.007 0.000 0.245 212 I C 2.877 178.955 176.117 -0.064 0.000 1.097 212 I CA 1.751 63.081 61.300 0.051 0.000 1.363 212 I CB -0.296 37.719 38.000 0.025 0.000 1.051 212 I HN 0.398 nan 8.210 nan 0.000 0.413 213 S N 0.930 116.587 115.700 -0.072 0.000 2.382 213 S HA -0.159 4.307 4.470 -0.007 0.000 0.228 213 S C 1.333 175.640 174.600 -0.488 0.000 1.027 213 S CA 1.103 59.144 58.200 -0.265 0.000 0.991 213 S CB -0.707 62.326 63.200 -0.279 0.000 0.823 213 S HN 0.367 nan 8.310 nan 0.000 0.469 214 F N 2.854 122.748 119.950 -0.092 0.000 2.916 214 F HA 0.387 4.910 4.527 -0.007 0.000 0.294 214 F C 1.974 177.599 175.800 -0.291 0.000 1.189 214 F CA -0.278 57.644 58.000 -0.131 0.000 1.369 214 F CB -0.175 38.780 39.000 -0.075 0.000 0.961 214 F HN 0.305 nan 8.300 nan 0.000 0.508 215 S N -0.863 114.606 115.700 -0.385 0.000 2.440 215 S HA -0.238 4.228 4.470 -0.007 0.000 0.238 215 S C 1.676 175.973 174.600 -0.505 0.000 1.010 215 S CA 1.499 59.151 58.200 -0.912 0.000 0.972 215 S CB -0.415 62.469 63.200 -0.525 0.000 0.774 215 S HN 0.571 nan 8.310 nan 0.000 0.501 216 D N 1.106 121.377 120.400 -0.214 0.000 2.371 216 D HA -0.008 4.628 4.640 -0.007 0.000 0.221 216 D C 0.237 176.519 176.300 -0.030 0.000 0.986 216 D CA 0.174 54.120 54.000 -0.091 0.000 0.899 216 D CB -0.318 40.447 40.800 -0.058 0.000 0.902 216 D HN 0.380 nan 8.370 nan 0.000 0.530 217 V N 1.569 121.481 119.914 -0.002 0.000 2.311 217 V HA 0.169 4.285 4.120 -0.007 0.000 0.275 217 V C 0.501 176.657 176.094 0.103 0.000 1.022 217 V CA -1.015 61.301 62.300 0.027 0.000 0.830 217 V CB 1.062 32.883 31.823 -0.004 0.000 1.012 217 V HN 0.035 nan 8.190 nan 0.000 0.452 218 R N 3.142 123.674 120.500 0.054 0.000 2.538 218 R HA 0.217 4.553 4.340 -0.007 0.000 0.282 218 R C -0.456 175.817 176.300 -0.045 0.000 1.009 218 R CA 0.486 56.602 56.100 0.028 0.000 1.063 218 R CB 0.403 30.643 30.300 -0.100 0.000 0.945 218 R HN 0.714 nan 8.270 nan 0.000 0.414 219 T N 6.209 120.718 114.554 -0.074 0.000 2.881 219 T HA 0.385 4.731 4.350 -0.007 0.000 0.291 219 T C -0.307 174.293 174.700 -0.167 0.000 0.990 219 T CA -0.504 61.526 62.100 -0.117 0.000 0.976 219 T CB 0.815 69.648 68.868 -0.057 0.000 0.970 219 T HN 0.459 nan 8.240 nan 0.000 0.438 220 I N 4.238 124.699 120.570 -0.183 0.000 2.321 220 I HA 0.442 4.608 4.170 -0.007 0.000 0.291 220 I C -0.481 175.684 176.117 0.079 0.000 0.998 220 I CA -0.694 60.547 61.300 -0.099 0.000 1.227 220 I CB 1.072 38.902 38.000 -0.283 0.000 1.368 220 I HN 0.336 nan 8.210 nan 0.000 0.466 221 L N 6.681 128.010 121.223 0.177 0.000 2.329 221 L HA 0.593 4.929 4.340 -0.007 0.000 0.279 221 L C -0.536 176.503 176.870 0.281 0.000 1.014 221 L CA -1.064 53.906 54.840 0.216 0.000 0.814 221 L CB 2.069 44.183 42.059 0.091 0.000 1.257 221 L HN 0.225 nan 8.230 nan 0.000 0.424 222 V N 4.184 124.209 119.914 0.184 0.000 2.407 222 V HA 0.328 4.444 4.120 -0.007 0.000 0.278 222 V C 0.151 176.233 176.094 -0.021 0.000 1.037 222 V CA -0.448 61.844 62.300 -0.012 0.000 0.900 222 V CB 1.766 33.374 31.823 -0.359 0.000 0.983 222 V HN 0.397 nan 8.190 nan 0.000 0.459 223 I N 5.028 125.616 120.570 0.031 0.000 2.297 223 I HA 0.347 4.513 4.170 -0.007 0.000 0.291 223 I C 0.517 176.672 176.117 0.063 0.000 1.033 223 I CA -0.387 60.958 61.300 0.075 0.000 1.253 223 I CB 0.589 38.657 38.000 0.114 0.000 1.396 223 I HN 0.700 nan 8.210 nan 0.000 0.476 224 E N 4.448 124.702 120.200 0.090 0.000 2.369 224 E HA -0.179 4.167 4.350 -0.007 0.000 0.165 224 E C -2.315 174.318 176.600 0.056 0.000 1.622 224 E CA 0.013 56.491 56.400 0.131 0.000 0.660 224 E CB -1.178 28.586 29.700 0.108 0.000 1.085 224 E HN 0.406 nan 8.360 nan 0.000 0.346 225 P HA -0.026 nan 4.420 nan 0.000 0.266 225 P C 0.400 177.743 177.300 0.072 0.000 1.193 225 P CA 0.444 63.485 63.100 -0.097 0.000 0.770 225 P CB 0.403 31.907 31.700 -0.327 0.000 0.836 226 D N 0.055 120.535 120.400 0.134 0.000 2.723 226 D HA -0.167 4.469 4.640 -0.007 0.000 0.236 226 D C 0.448 176.881 176.300 0.221 0.000 1.138 226 D CA 1.392 55.544 54.000 0.253 0.000 0.676 226 D CB -1.150 39.772 40.800 0.202 0.000 1.069 226 D HN 0.351 nan 8.370 nan 0.000 0.430 227 S N -1.408 114.366 115.700 0.124 0.000 3.128 227 S HA 0.258 4.724 4.470 -0.007 0.000 0.171 227 S C 1.975 176.686 174.600 0.185 0.000 0.707 227 S CA -0.008 58.177 58.200 -0.025 0.000 0.851 227 S CB -0.560 62.469 63.200 -0.284 0.000 0.872 227 S HN 0.155 nan 8.310 nan 0.000 0.724 228 L N 2.111 123.414 121.223 0.133 0.000 2.265 228 L HA 0.027 4.363 4.340 -0.007 0.000 0.215 228 L C 2.991 179.857 176.870 -0.006 0.000 1.117 228 L CA 0.996 55.886 54.840 0.083 0.000 0.782 228 L CB -0.810 41.213 42.059 -0.061 0.000 0.914 228 L HN 0.649 nan 8.230 nan 0.000 0.441 229 A N 0.279 123.082 122.820 -0.028 0.000 2.024 229 A HA -0.204 4.112 4.320 -0.007 0.000 0.220 229 A C 2.032 179.490 177.584 -0.211 0.000 1.164 229 A CA 1.612 53.403 52.037 -0.411 0.000 0.643 229 A CB -0.487 17.776 19.000 -1.229 0.000 0.806 229 A HN 0.488 nan 8.150 nan 0.000 0.451 230 N N -0.817 117.985 118.700 0.171 0.000 2.309 230 N HA -0.117 4.619 4.740 -0.007 0.000 0.182 230 N C 1.329 176.943 175.510 0.174 0.000 1.018 230 N CA 1.465 54.724 53.050 0.347 0.000 0.876 230 N CB -0.245 38.463 38.487 0.369 0.000 0.972 230 N HN 0.405 nan 8.380 nan 0.000 0.434 231 M N 0.098 119.750 119.600 0.086 0.000 2.394 231 M HA -0.020 4.456 4.480 -0.007 0.000 0.264 231 M C 1.974 178.280 176.300 0.010 0.000 1.073 231 M CA 0.556 55.869 55.300 0.022 0.000 1.111 231 M CB -0.077 32.511 32.600 -0.019 0.000 1.401 231 M HN -0.124 nan 8.290 nan 0.000 0.448 232 V N -1.012 118.904 119.914 0.003 0.000 2.407 232 V HA -0.141 3.975 4.120 -0.007 0.000 0.245 232 V C 2.188 178.327 176.094 0.075 0.000 1.041 232 V CA 2.084 64.391 62.300 0.012 0.000 1.040 232 V CB -1.011 30.793 31.823 -0.032 0.000 0.671 232 V HN 0.638 nan 8.190 nan 0.000 0.455 233 T N -4.369 110.280 114.554 0.159 0.000 2.959 233 T HA 0.151 4.497 4.350 -0.007 0.000 0.254 233 T C 0.909 175.705 174.700 0.160 0.000 1.003 233 T CA 0.011 62.226 62.100 0.193 0.000 0.950 233 T CB 0.009 69.078 68.868 0.335 0.000 1.090 233 T HN 0.329 nan 8.240 nan 0.000 0.503 234 N N 0.791 119.592 118.700 0.169 0.000 2.338 234 N HA 0.325 5.061 4.740 -0.007 0.000 0.251 234 N C 0.815 176.368 175.510 0.072 0.000 1.199 234 N CA -0.167 52.958 53.050 0.125 0.000 0.879 234 N CB 0.594 39.180 38.487 0.166 0.000 1.159 234 N HN 0.274 nan 8.380 nan 0.000 0.514 235 M N 0.644 120.276 119.600 0.052 0.000 2.630 235 M HA -0.008 4.468 4.480 -0.007 0.000 0.254 235 M C 1.427 177.735 176.300 0.013 0.000 1.092 235 M CA 0.671 55.983 55.300 0.020 0.000 1.087 235 M CB -0.556 32.050 32.600 0.010 0.000 1.453 235 M HN 0.258 nan 8.290 nan 0.000 0.509 236 N N 0.853 119.566 118.700 0.023 0.000 2.396 236 N HA -0.049 4.687 4.740 -0.007 0.000 0.180 236 N C 0.305 175.825 175.510 0.016 0.000 1.028 236 N CA 0.388 53.448 53.050 0.016 0.000 0.893 236 N CB -0.366 38.132 38.487 0.018 0.000 0.967 236 N HN 0.168 nan 8.380 nan 0.000 0.440 237 V N 3.177 123.104 119.914 0.022 0.000 2.470 237 V HA 0.096 4.212 4.120 -0.007 0.000 0.276 237 V C -1.163 174.934 176.094 0.005 0.000 1.040 237 V CA -1.037 61.276 62.300 0.021 0.000 1.008 237 V CB 1.138 32.982 31.823 0.036 0.000 0.990 237 V HN 0.026 nan 8.190 nan 0.000 0.477 238 P HA -0.199 nan 4.420 nan 0.000 0.216 238 P C 1.705 178.993 177.300 -0.020 0.000 1.157 238 P CA 1.258 64.354 63.100 -0.007 0.000 0.880 238 P CB 0.233 31.933 31.700 -0.001 0.000 0.791 239 K N -0.838 119.554 120.400 -0.012 0.000 2.097 239 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 239 K C 1.797 178.352 176.600 -0.076 0.000 1.049 239 K CA 1.586 57.857 56.287 -0.027 0.000 0.933 239 K CB -0.548 31.954 32.500 0.003 0.000 0.717 239 K HN 0.124 nan 8.250 nan 0.000 0.442 240 c N -0.388 118.174 118.600 -0.065 0.000 2.476 240 c HA -0.021 4.545 4.570 -0.007 0.000 0.278 240 c C 2.956 176.956 174.090 -0.149 0.000 1.274 240 c CA 1.031 57.285 56.329 -0.125 0.000 1.713 240 c CB -0.666 41.822 42.510 -0.035 0.000 2.039 240 c HN 0.623 nan 8.230 nan 0.000 0.484 241 S N 0.709 116.360 115.700 -0.082 0.000 2.383 241 S HA -0.090 4.376 4.470 -0.007 0.000 0.229 241 S C 1.914 176.460 174.600 -0.090 0.000 1.030 241 S CA 1.934 60.090 58.200 -0.073 0.000 1.002 241 S CB -0.494 62.683 63.200 -0.039 0.000 0.829 241 S HN 0.671 nan 8.310 nan 0.000 0.467 242 G N -0.224 108.523 108.800 -0.089 0.000 2.484 242 G HA2 0.195 4.151 3.960 -0.007 0.000 0.218 242 G HA3 0.195 4.151 3.960 -0.007 0.000 0.218 242 G C 1.332 176.161 174.900 -0.119 0.000 1.130 242 G CA 0.670 45.722 45.100 -0.081 0.000 0.784 242 G HN 0.649 nan 8.290 nan 0.000 0.543 243 A N 0.351 123.046 122.820 -0.209 0.000 2.220 243 A HA 0.666 4.982 4.320 -0.007 0.000 0.211 243 A C 2.514 179.850 177.584 -0.413 0.000 1.176 243 A CA 1.236 53.071 52.037 -0.337 0.000 0.834 243 A CB -0.168 18.506 19.000 -0.544 0.000 0.868 243 A HN 0.468 nan 8.150 nan 0.000 0.488 244 A N 0.126 122.766 122.820 -0.300 0.000 1.883 244 A HA -0.107 4.209 4.320 -0.007 0.000 0.217 244 A C 2.367 179.900 177.584 -0.085 0.000 1.186 244 A CA 2.168 54.079 52.037 -0.209 0.000 0.624 244 A CB -0.803 18.123 19.000 -0.123 0.000 0.822 244 A HN 0.419 nan 8.150 nan 0.000 0.444 245 S N -0.638 115.023 115.700 -0.064 0.000 2.402 245 S HA -0.098 4.368 4.470 -0.007 0.000 0.229 245 S C 1.980 176.585 174.600 0.008 0.000 1.021 245 S CA 1.599 59.787 58.200 -0.020 0.000 0.974 245 S CB -0.416 62.771 63.200 -0.022 0.000 0.800 245 S HN 0.705 nan 8.310 nan 0.000 0.484 246 T N 1.266 115.820 114.554 0.001 0.000 2.770 246 T HA -0.037 4.309 4.350 -0.007 0.000 0.263 246 T C 1.463 176.246 174.700 0.139 0.000 1.039 246 T CA 1.002 63.129 62.100 0.045 0.000 1.142 246 T CB -0.373 68.513 68.868 0.030 0.000 0.868 246 T HN 0.317 nan 8.240 nan 0.000 0.435 247 Y N 2.049 122.321 120.300 -0.047 0.000 2.128 247 Y HA -0.075 4.471 4.550 -0.007 0.000 0.284 247 Y C 2.569 178.457 175.900 -0.021 0.000 1.154 247 Y CA 0.603 58.676 58.100 -0.046 0.000 1.149 247 Y CB -0.744 37.700 38.460 -0.025 0.000 0.976 247 Y HN 0.169 nan 8.280 nan 0.000 0.505 248 R N -0.070 120.522 120.500 0.153 0.000 2.070 248 R HA -0.184 4.152 4.340 -0.007 0.000 0.233 248 R C 2.279 178.629 176.300 0.082 0.000 1.137 248 R CA 1.562 57.712 56.100 0.083 0.000 0.945 248 R CB -0.514 29.810 30.300 0.040 0.000 0.845 248 R HN 0.413 nan 8.270 nan 0.000 0.430 249 E N 1.258 121.503 120.200 0.075 0.000 2.077 249 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 249 E C 1.989 178.668 176.600 0.132 0.000 0.989 249 E CA 1.153 57.602 56.400 0.082 0.000 0.800 249 E CB -0.002 29.729 29.700 0.051 0.000 0.746 249 E HN 0.315 nan 8.360 nan 0.000 0.452 250 L N 0.491 121.784 121.223 0.116 0.000 2.156 250 L HA -0.095 4.241 4.340 -0.007 0.000 0.208 250 L C 2.614 179.640 176.870 0.259 0.000 1.095 250 L CA 1.258 56.206 54.840 0.180 0.000 0.770 250 L CB -0.406 41.651 42.059 -0.004 0.000 0.914 250 L HN 0.177 nan 8.230 nan 0.000 0.439 251 T N 0.345 114.995 114.554 0.160 0.000 2.737 251 T HA -0.130 4.216 4.350 -0.007 0.000 0.265 251 T C 1.946 176.748 174.700 0.169 0.000 1.038 251 T CA 1.264 63.463 62.100 0.166 0.000 1.144 251 T CB -0.162 68.777 68.868 0.117 0.000 0.866 251 T HN 0.169 nan 8.240 nan 0.000 0.434 252 I N -0.034 120.621 120.570 0.142 0.000 2.208 252 I HA -0.214 3.952 4.170 -0.007 0.000 0.245 252 I C 2.244 178.443 176.117 0.137 0.000 1.097 252 I CA 1.487 62.851 61.300 0.107 0.000 1.363 252 I CB -0.380 37.668 38.000 0.080 0.000 1.051 252 I HN 0.210 nan 8.210 nan 0.000 0.413 253 Y N 1.534 121.886 120.300 0.086 0.000 2.097 253 Y HA -0.344 4.202 4.550 -0.007 0.000 0.282 253 Y C 2.539 178.498 175.900 0.098 0.000 1.152 253 Y CA 1.696 59.853 58.100 0.094 0.000 1.136 253 Y CB -0.470 38.072 38.460 0.138 0.000 0.975 253 Y HN 0.138 nan 8.280 nan 0.000 0.498 254 A N 0.087 123.059 122.820 0.254 0.000 1.902 254 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 254 A C 2.300 179.899 177.584 0.025 0.000 1.181 254 A CA 1.867 53.990 52.037 0.143 0.000 0.623 254 A CB -1.172 17.987 19.000 0.265 0.000 0.818 254 A HN 0.555 nan 8.150 nan 0.000 0.443 255 L N -0.932 120.317 121.223 0.044 0.000 2.083 255 L HA -0.204 4.132 4.340 -0.007 0.000 0.209 255 L C 2.570 179.408 176.870 -0.053 0.000 1.083 255 L CA 1.741 56.583 54.840 0.004 0.000 0.752 255 L CB -0.444 41.626 42.059 0.018 0.000 0.899 255 L HN 0.372 nan 8.230 nan 0.000 0.433 256 K N -0.708 119.640 120.400 -0.086 0.000 2.076 256 K HA -0.098 4.218 4.320 -0.007 0.000 0.204 256 K C 2.191 178.690 176.600 -0.169 0.000 1.051 256 K CA 0.703 56.914 56.287 -0.125 0.000 0.949 256 K CB -0.002 32.419 32.500 -0.132 0.000 0.726 256 K HN 0.207 nan 8.250 nan 0.000 0.443 257 Q N 0.507 120.153 119.800 -0.257 0.000 2.230 257 Q HA -0.009 4.327 4.340 -0.007 0.000 0.202 257 Q C 1.687 177.597 176.000 -0.150 0.000 0.963 257 Q CA 1.002 56.645 55.803 -0.266 0.000 0.866 257 Q CB 0.212 28.693 28.738 -0.429 0.000 0.931 257 Q HN 0.352 nan 8.270 nan 0.000 0.452 258 L N 0.610 121.765 121.223 -0.114 0.000 2.667 258 L HA 0.149 4.485 4.340 -0.007 0.000 0.232 258 L C 0.304 177.123 176.870 -0.085 0.000 1.138 258 L CA -0.286 54.502 54.840 -0.087 0.000 0.921 258 L CB 0.188 42.207 42.059 -0.067 0.000 1.180 258 L HN -0.083 nan 8.230 nan 0.000 0.487 259 D N 2.014 122.365 120.400 -0.082 0.000 2.498 259 D HA 0.276 4.912 4.640 -0.007 0.000 0.229 259 D C -0.427 175.834 176.300 -0.066 0.000 1.188 259 D CA 0.341 54.298 54.000 -0.073 0.000 1.028 259 D CB -0.073 40.682 40.800 -0.074 0.000 1.087 259 D HN 0.110 nan 8.370 nan 0.000 0.510 260 L N 3.627 124.806 121.223 -0.073 0.000 2.354 260 L HA 0.418 4.754 4.340 -0.007 0.000 0.269 260 L C -1.419 175.440 176.870 -0.020 0.000 1.005 260 L CA -2.286 52.532 54.840 -0.038 0.000 0.819 260 L CB 2.153 44.187 42.059 -0.041 0.000 1.311 260 L HN 0.031 nan 8.230 nan 0.000 0.423 261 P HA -0.171 nan 4.420 nan 0.000 0.221 261 P C 0.871 178.273 177.300 0.170 0.000 1.145 261 P CA 1.242 64.367 63.100 0.041 0.000 0.795 261 P CB -0.058 31.665 31.700 0.038 0.000 0.775 262 H N -2.500 116.642 119.070 0.119 0.000 2.539 262 H HA 0.220 4.772 4.556 -0.006 0.000 0.269 262 H C -0.004 175.419 175.328 0.159 0.000 0.980 262 H CA 0.044 56.196 56.048 0.173 0.000 1.152 262 H CB -0.459 29.349 29.762 0.078 0.000 1.407 262 H HN -0.082 nan 8.280 nan 0.000 0.564 263 V N 1.317 121.138 119.914 -0.154 0.000 2.630 263 V HA 0.668 4.784 4.120 -0.007 0.000 0.305 263 V C 0.180 176.301 176.094 0.044 0.000 1.046 263 V CA -0.494 61.690 62.300 -0.194 0.000 0.934 263 V CB 1.485 33.126 31.823 -0.304 0.000 1.003 263 V HN 0.621 nan 8.190 nan 0.000 0.451 264 A N 5.117 127.909 122.820 -0.047 0.000 2.386 264 A HA 0.949 5.265 4.320 -0.007 0.000 0.311 264 A C -0.819 176.730 177.584 -0.058 0.000 1.068 264 A CA -0.649 51.374 52.037 -0.023 0.000 0.743 264 A CB 1.533 20.487 19.000 -0.076 0.000 1.258 264 A HN 0.784 nan 8.150 nan 0.000 0.429 265 M N 1.343 120.853 119.600 -0.150 0.000 2.464 265 M HA 0.485 4.961 4.480 -0.007 0.000 0.308 265 M C -1.901 174.228 176.300 -0.286 0.000 1.127 265 M CA -0.171 55.072 55.300 -0.094 0.000 0.913 265 M CB 2.240 34.819 32.600 -0.034 0.000 1.689 265 M HN 0.699 nan 8.290 nan 0.000 0.445 266 Y N 2.322 122.641 120.300 0.032 0.000 2.326 266 Y HA 0.502 5.047 4.550 -0.008 0.000 0.329 266 Y C -0.273 175.610 175.900 -0.028 0.000 0.973 266 Y CA -0.657 57.433 58.100 -0.017 0.000 1.162 266 Y CB 1.542 39.987 38.460 -0.024 0.000 1.147 266 Y HN 0.573 nan 8.280 nan 0.000 0.456 267 M N 2.409 122.061 119.600 0.087 0.000 2.233 267 M HA 0.109 4.585 4.480 -0.007 0.000 0.350 267 M C -0.107 176.192 176.300 -0.002 0.000 1.176 267 M CA -0.071 55.280 55.300 0.084 0.000 1.150 267 M CB 0.469 33.178 32.600 0.182 0.000 1.530 267 M HN 0.680 nan 8.290 nan 0.000 0.459 268 D N 1.945 122.357 120.400 0.019 0.000 2.488 268 D HA 0.211 4.847 4.640 -0.007 0.000 0.238 268 D C -0.324 175.930 176.300 -0.077 0.000 1.138 268 D CA 0.357 54.347 54.000 -0.018 0.000 0.873 268 D CB 0.715 41.517 40.800 0.004 0.000 1.183 268 D HN 0.660 nan 8.370 nan 0.000 0.458 269 A N 3.547 126.306 122.820 -0.102 0.000 2.806 269 A HA 0.626 4.942 4.320 -0.007 0.000 0.266 269 A C 0.933 178.528 177.584 0.017 0.000 0.926 269 A CA 0.182 52.116 52.037 -0.172 0.000 1.068 269 A CB -0.218 18.612 19.000 -0.282 0.000 1.189 269 A HN 0.980 nan 8.150 nan 0.000 0.481 270 G N 0.859 109.653 108.800 -0.009 0.000 2.582 270 G HA2 -0.067 3.889 3.960 -0.007 0.000 0.288 270 G HA3 -0.067 3.889 3.960 -0.007 0.000 0.288 270 G C -0.007 175.035 174.900 0.236 0.000 1.247 270 G CA 1.248 46.380 45.100 0.054 0.000 0.972 270 G HN 2.395 nan 8.290 nan 0.000 0.557 271 H N -3.954 115.134 119.070 0.030 0.000 2.960 271 H HA 0.783 5.335 4.556 -0.007 0.000 0.323 271 H C 1.152 176.148 175.328 -0.553 0.000 1.326 271 H CA 0.378 56.398 56.048 -0.047 0.000 1.124 271 H CB 0.888 30.679 29.762 0.049 0.000 1.853 271 H HN 1.279 nan 8.280 nan 0.000 0.536 272 A N 0.306 122.881 122.820 -0.408 0.000 1.978 272 A HA -0.007 4.309 4.320 -0.007 0.000 0.220 272 A C 2.075 179.077 177.584 -0.970 0.000 1.170 272 A CA 1.760 53.362 52.037 -0.724 0.000 0.636 272 A CB -1.410 17.560 19.000 -0.050 0.000 0.810 272 A HN 0.923 nan 8.150 nan 0.000 0.448 273 G N -3.363 104.666 108.800 -1.285 0.000 3.141 273 G HA2 0.144 4.100 3.960 -0.007 0.000 0.218 273 G HA3 0.144 4.100 3.960 -0.007 0.000 0.218 273 G C 0.879 175.227 174.900 -0.920 0.000 1.170 273 G CA 0.566 44.409 45.100 -2.096 0.000 0.769 273 G HN 0.541 nan 8.290 nan 0.000 0.546 274 W N 0.132 120.734 121.300 -1.163 0.000 3.653 274 W HA 0.343 4.999 4.660 -0.007 0.000 0.226 274 W C 1.614 177.943 176.519 -0.316 0.000 0.999 274 W CA 0.378 57.373 57.345 -0.583 0.000 2.473 274 W CB -0.466 28.626 29.460 -0.613 0.000 1.228 274 W HN 0.010 nan 8.180 nan 0.000 0.616 275 L N 1.076 122.089 121.223 -0.349 0.000 2.509 275 L HA 0.199 4.535 4.340 -0.007 0.000 0.222 275 L C 2.230 178.820 176.870 -0.467 0.000 1.123 275 L CA 0.970 55.580 54.840 -0.384 0.000 0.856 275 L CB -1.066 40.741 42.059 -0.419 0.000 0.985 275 L HN 0.191 nan 8.230 nan 0.000 0.456 276 G N -0.707 107.596 108.800 -0.827 0.000 2.572 276 G HA2 -0.149 3.807 3.960 -0.007 0.000 0.216 276 G HA3 -0.149 3.807 3.960 -0.007 0.000 0.216 276 G C 0.143 174.856 174.900 -0.312 0.000 1.133 276 G CA -0.486 44.197 45.100 -0.695 0.000 0.791 276 G HN 0.163 nan 8.290 nan 0.000 0.538 277 W N 0.490 121.655 121.300 -0.224 0.000 2.231 277 W HA 0.280 4.938 4.660 -0.003 0.000 0.341 277 W C -1.197 175.299 176.519 -0.037 0.000 1.298 277 W CA -1.664 55.632 57.345 -0.082 0.000 1.266 277 W CB 0.447 29.871 29.460 -0.061 0.000 1.172 277 W HN 0.009 nan 8.180 nan 0.000 0.568 278 P HA -0.293 nan 4.420 nan 0.000 0.217 278 P C 1.316 178.707 177.300 0.152 0.000 1.151 278 P CA 2.869 66.070 63.100 0.168 0.000 0.849 278 P CB 0.053 31.853 31.700 0.166 0.000 0.787 279 A N -1.197 121.725 122.820 0.169 0.000 2.119 279 A HA -0.114 4.202 4.320 -0.007 0.000 0.217 279 A C 1.878 179.521 177.584 0.099 0.000 1.153 279 A CA 1.388 53.492 52.037 0.111 0.000 0.692 279 A CB -0.813 18.233 19.000 0.076 0.000 0.799 279 A HN 0.146 nan 8.150 nan 0.000 0.458 280 N N -0.805 117.966 118.700 0.119 0.000 2.388 280 N HA 0.110 4.846 4.740 -0.007 0.000 0.176 280 N C 1.452 176.997 175.510 0.057 0.000 1.062 280 N CA 0.386 53.487 53.050 0.085 0.000 0.895 280 N CB -0.109 38.436 38.487 0.096 0.000 1.018 280 N HN 0.538 nan 8.380 nan 0.000 0.456 281 I N 0.980 121.585 120.570 0.059 0.000 2.315 281 I HA -0.254 3.912 4.170 -0.007 0.000 0.248 281 I C 2.354 178.565 176.117 0.157 0.000 1.117 281 I CA 1.205 62.531 61.300 0.042 0.000 1.404 281 I CB 0.183 38.212 38.000 0.049 0.000 1.071 281 I HN 0.134 nan 8.210 nan 0.000 0.419 282 Q N 0.738 120.627 119.800 0.148 0.000 2.079 282 Q HA -0.136 4.200 4.340 -0.007 0.000 0.200 282 Q C -0.747 175.349 176.000 0.161 0.000 0.974 282 Q CA 1.497 57.398 55.803 0.163 0.000 0.840 282 Q CB -0.581 28.230 28.738 0.121 0.000 0.898 282 Q HN 0.350 nan 8.270 nan 0.000 0.430 283 P HA -0.088 nan 4.420 nan 0.000 0.218 283 P C 0.591 177.971 177.300 0.133 0.000 1.149 283 P CA 1.797 64.960 63.100 0.103 0.000 0.817 283 P CB -0.137 31.606 31.700 0.072 0.000 0.785 284 A N 0.256 123.185 122.820 0.182 0.000 1.873 284 A HA -0.080 4.236 4.320 -0.007 0.000 0.215 284 A C 2.340 180.256 177.584 0.554 0.000 1.186 284 A CA 2.054 54.278 52.037 0.312 0.000 0.616 284 A CB -1.579 17.562 19.000 0.237 0.000 0.823 284 A HN 0.189 nan 8.150 nan 0.000 0.442 285 A N -0.235 122.931 122.820 0.577 0.000 1.902 285 A HA -0.170 4.146 4.320 -0.007 0.000 0.217 285 A C 1.926 179.679 177.584 0.282 0.000 1.181 285 A CA 1.597 53.913 52.037 0.466 0.000 0.623 285 A CB -0.537 18.669 19.000 0.344 0.000 0.818 285 A HN 0.627 nan 8.150 nan 0.000 0.443 286 E N -0.564 119.760 120.200 0.206 0.000 2.085 286 E HA -0.200 4.146 4.350 -0.007 0.000 0.194 286 E C 2.036 178.695 176.600 0.098 0.000 0.994 286 E CA 1.270 57.749 56.400 0.131 0.000 0.801 286 E CB -0.277 29.478 29.700 0.093 0.000 0.743 286 E HN 0.664 nan 8.360 nan 0.000 0.453 287 L N 0.023 121.281 121.223 0.058 0.000 2.005 287 L HA -0.174 4.162 4.340 -0.007 0.000 0.207 287 L C 2.225 179.027 176.870 -0.114 0.000 1.072 287 L CA 1.296 56.079 54.840 -0.094 0.000 0.744 287 L CB -0.175 41.731 42.059 -0.255 0.000 0.895 287 L HN 0.014 nan 8.230 nan 0.000 0.433 288 F N 0.070 120.117 119.950 0.161 0.000 2.134 288 F HA -0.152 4.372 4.527 -0.006 0.000 0.299 288 F C 2.578 178.512 175.800 0.222 0.000 1.097 288 F CA 1.223 59.344 58.000 0.201 0.000 1.264 288 F CB -0.956 38.188 39.000 0.239 0.000 1.001 288 F HN 0.162 nan 8.300 nan 0.000 0.479 289 A N -0.466 122.582 122.820 0.380 0.000 1.969 289 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 289 A C 2.122 179.798 177.584 0.153 0.000 1.169 289 A CA 1.700 53.921 52.037 0.306 0.000 0.635 289 A CB -0.560 18.597 19.000 0.262 0.000 0.810 289 A HN 0.246 nan 8.150 nan 0.000 0.445 290 K N 0.160 120.619 120.400 0.099 0.000 2.057 290 K HA -0.040 4.276 4.320 -0.007 0.000 0.206 290 K C 1.638 178.246 176.600 0.012 0.000 1.050 290 K CA 1.312 57.622 56.287 0.038 0.000 0.935 290 K CB -0.343 32.167 32.500 0.018 0.000 0.715 290 K HN 0.334 nan 8.250 nan 0.000 0.439 291 I N 0.564 121.145 120.570 0.018 0.000 2.163 291 I HA -0.281 3.885 4.170 -0.007 0.000 0.243 291 I C 2.158 178.272 176.117 -0.005 0.000 1.085 291 I CA 1.406 62.712 61.300 0.010 0.000 1.347 291 I CB -1.087 36.930 38.000 0.029 0.000 1.044 291 I HN 0.218 nan 8.210 nan 0.000 0.408 292 Y N 2.192 122.362 120.300 -0.218 0.000 2.097 292 Y HA -0.267 4.280 4.550 -0.006 0.000 0.282 292 Y C 2.588 178.332 175.900 -0.260 0.000 1.152 292 Y CA 1.928 59.780 58.100 -0.415 0.000 1.136 292 Y CB -0.476 37.415 38.460 -0.948 0.000 0.975 292 Y HN 0.273 nan 8.280 nan 0.000 0.498 293 E N -0.422 119.658 120.200 -0.200 0.000 2.058 293 E HA -0.238 4.108 4.350 -0.007 0.000 0.194 293 E C 1.760 178.256 176.600 -0.173 0.000 0.997 293 E CA 1.440 57.712 56.400 -0.214 0.000 0.801 293 E CB -0.210 29.438 29.700 -0.087 0.000 0.746 293 E HN 0.510 nan 8.360 nan 0.000 0.450 294 D N 0.091 120.427 120.400 -0.106 0.000 2.219 294 D HA -0.080 4.556 4.640 -0.007 0.000 0.205 294 D C 1.464 177.715 176.300 -0.082 0.000 0.970 294 D CA 0.929 54.886 54.000 -0.072 0.000 0.851 294 D CB -0.070 40.709 40.800 -0.035 0.000 0.943 294 D HN 0.151 nan 8.370 nan 0.000 0.488 295 A N -0.292 122.459 122.820 -0.115 0.000 2.238 295 A HA 0.409 4.725 4.320 -0.007 0.000 0.208 295 A C 1.687 179.170 177.584 -0.169 0.000 1.177 295 A CA 0.875 52.844 52.037 -0.114 0.000 0.804 295 A CB -0.261 18.683 19.000 -0.093 0.000 0.823 295 A HN 0.211 nan 8.150 nan 0.000 0.482 296 G N 0.009 108.680 108.800 -0.214 0.000 2.160 296 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.244 296 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.244 296 G C 0.229 174.927 174.900 -0.337 0.000 1.022 296 G CA 0.241 45.204 45.100 -0.229 0.000 0.741 296 G HN 0.724 nan 8.290 nan 0.000 0.508 297 K N -1.596 118.445 120.400 -0.599 0.000 3.689 297 K HA -0.171 4.145 4.320 -0.007 0.000 0.276 297 K C -2.195 174.158 176.600 -0.412 0.000 0.932 297 K CA 0.770 56.478 56.287 -0.965 0.000 0.758 297 K CB -1.128 30.838 32.500 -0.891 0.000 1.500 297 K HN 0.508 nan 8.250 nan 0.000 0.448 298 P HA -0.033 nan 4.420 nan 0.000 0.268 298 P C 0.676 177.945 177.300 -0.052 0.000 1.204 298 P CA -0.126 62.902 63.100 -0.120 0.000 0.768 298 P CB 0.766 32.415 31.700 -0.085 0.000 0.842 299 R N 3.380 123.842 120.500 -0.063 0.000 2.105 299 R HA -0.199 4.137 4.340 -0.007 0.000 0.239 299 R C 1.700 177.975 176.300 -0.041 0.000 1.135 299 R CA 1.890 57.959 56.100 -0.052 0.000 0.967 299 R CB -0.708 29.539 30.300 -0.088 0.000 0.861 299 R HN 0.538 nan 8.270 nan 0.000 0.442 300 A N 0.572 123.368 122.820 -0.041 0.000 2.067 300 A HA 0.035 4.351 4.320 -0.007 0.000 0.219 300 A C 0.846 178.411 177.584 -0.031 0.000 1.158 300 A CA 0.560 52.587 52.037 -0.018 0.000 0.661 300 A CB 0.042 19.024 19.000 -0.029 0.000 0.801 300 A HN 0.138 nan 8.150 nan 0.000 0.452 301 V N 1.599 121.505 119.914 -0.013 0.000 2.415 301 V HA 0.103 4.219 4.120 -0.007 0.000 0.267 301 V C 1.325 177.371 176.094 -0.080 0.000 1.042 301 V CA -0.193 62.085 62.300 -0.037 0.000 1.000 301 V CB 0.614 32.483 31.823 0.076 0.000 1.015 301 V HN 0.418 nan 8.190 nan 0.000 0.478 302 R N 2.976 123.291 120.500 -0.308 0.000 2.189 302 R HA 0.319 4.655 4.340 -0.007 0.000 0.203 302 R C 1.016 177.134 176.300 -0.304 0.000 1.012 302 R CA 0.932 56.834 56.100 -0.330 0.000 1.015 302 R CB 0.660 30.622 30.300 -0.564 0.000 0.938 302 R HN 0.919 nan 8.270 nan 0.000 0.472 303 G N -0.534 108.058 108.800 -0.347 0.000 2.553 303 G HA2 0.128 4.084 3.960 -0.007 0.000 0.106 303 G HA3 0.128 4.084 3.960 -0.007 0.000 0.106 303 G C -1.568 173.164 174.900 -0.279 0.000 1.126 303 G CA -0.764 44.097 45.100 -0.398 0.000 1.075 303 G HN 0.024 nan 8.290 nan 0.000 0.472 304 L N 0.476 121.425 121.223 -0.456 0.000 2.350 304 L HA 0.826 5.162 4.340 -0.007 0.000 0.260 304 L C 0.052 176.862 176.870 -0.101 0.000 1.015 304 L CA -1.022 53.605 54.840 -0.356 0.000 0.821 304 L CB 2.303 43.950 42.059 -0.686 0.000 1.370 304 L HN 0.940 nan 8.230 nan 0.000 0.416 305 A N 0.715 123.519 122.820 -0.026 0.000 2.318 305 A HA 0.817 5.133 4.320 -0.007 0.000 0.324 305 A C -0.291 177.334 177.584 0.068 0.000 1.170 305 A CA -0.396 51.630 52.037 -0.017 0.000 0.810 305 A CB 1.289 20.225 19.000 -0.106 0.000 1.198 305 A HN 0.702 nan 8.150 nan 0.000 0.484 306 T N -0.831 113.808 114.554 0.141 0.000 2.916 306 T HA 0.552 4.898 4.350 -0.007 0.000 0.292 306 T C 0.239 175.051 174.700 0.188 0.000 1.055 306 T CA -0.219 62.017 62.100 0.227 0.000 1.009 306 T CB 1.334 70.416 68.868 0.357 0.000 1.118 306 T HN 1.227 nan 8.240 nan 0.000 0.497 307 N N -0.455 118.384 118.700 0.233 0.000 2.828 307 N HA -0.161 4.575 4.740 -0.007 0.000 0.248 307 N C -0.275 175.265 175.510 0.049 0.000 1.044 307 N CA 0.849 53.995 53.050 0.159 0.000 0.851 307 N CB -1.730 36.861 38.487 0.174 0.000 1.136 307 N HN 0.712 nan 8.380 nan 0.000 0.572 308 V N 0.697 120.638 119.914 0.044 0.000 2.557 308 V HA 0.264 4.380 4.120 -0.007 0.000 0.301 308 V C 1.770 177.859 176.094 -0.008 0.000 1.026 308 V CA 1.032 63.335 62.300 0.005 0.000 1.137 308 V CB 0.115 31.916 31.823 -0.038 0.000 0.917 308 V HN 0.697 nan 8.190 nan 0.000 0.484 309 A N 3.507 126.308 122.820 -0.032 0.000 3.153 309 A HA -0.220 4.096 4.320 -0.007 0.000 0.265 309 A C 0.753 178.114 177.584 -0.372 0.000 1.212 309 A CA 1.546 53.496 52.037 -0.144 0.000 1.018 309 A CB -2.044 16.905 19.000 -0.084 0.000 1.130 309 A HN 0.795 nan 8.150 nan 0.000 0.873 310 N N -2.550 115.927 118.700 -0.372 0.000 2.725 310 N HA 0.687 5.423 4.740 -0.007 0.000 0.312 310 N C 0.047 175.208 175.510 -0.582 0.000 1.295 310 N CA 0.036 52.754 53.050 -0.554 0.000 0.914 310 N CB 0.566 38.814 38.487 -0.398 0.000 1.177 310 N HN 0.248 nan 8.380 nan 0.000 0.601 311 Y N -0.808 119.505 120.300 0.021 0.000 2.641 311 Y HA 0.314 4.860 4.550 -0.007 0.000 0.248 311 Y C -0.194 175.768 175.900 0.104 0.000 1.170 311 Y CA -0.749 57.380 58.100 0.048 0.000 1.201 311 Y CB 0.006 38.483 38.460 0.028 0.000 1.232 311 Y HN 0.207 nan 8.280 nan 0.000 0.537 312 N N 1.748 120.607 118.700 0.266 0.000 2.453 312 N HA 0.269 5.005 4.740 -0.007 0.000 0.253 312 N C 0.243 175.898 175.510 0.241 0.000 1.252 312 N CA 0.132 53.371 53.050 0.315 0.000 0.917 312 N CB 0.701 39.422 38.487 0.390 0.000 1.117 312 N HN 0.279 nan 8.380 nan 0.000 0.442 313 A N 1.380 124.328 122.820 0.213 0.000 2.407 313 A HA 0.040 4.356 4.320 -0.007 0.000 0.248 313 A C 1.137 178.844 177.584 0.205 0.000 1.082 313 A CA -0.606 51.533 52.037 0.169 0.000 0.785 313 A CB -0.008 19.060 19.000 0.113 0.000 1.020 313 A HN 0.933 nan 8.150 nan 0.000 0.489 314 W N 2.013 123.333 121.300 0.034 0.000 2.413 314 W HA 0.077 4.732 4.660 -0.008 0.000 0.315 314 W C 0.102 176.649 176.519 0.048 0.000 1.186 314 W CA 1.444 58.808 57.345 0.033 0.000 1.326 314 W CB -0.022 29.379 29.460 -0.097 0.000 1.153 314 W HN 0.613 nan 8.180 nan 0.000 0.489 315 S N 0.953 116.471 115.700 -0.303 0.000 2.720 315 S HA 0.439 4.904 4.470 -0.007 0.000 0.278 315 S C -1.078 173.480 174.600 -0.069 0.000 1.172 315 S CA -0.574 57.401 58.200 -0.375 0.000 1.019 315 S CB 0.635 63.498 63.200 -0.562 0.000 1.049 315 S HN 0.209 nan 8.310 nan 0.000 0.483 316 V N 2.849 122.777 119.914 0.024 0.000 2.962 316 V HA 0.721 4.837 4.120 -0.007 0.000 0.313 316 V C 1.069 177.244 176.094 0.135 0.000 1.099 316 V CA -0.177 62.168 62.300 0.074 0.000 0.971 316 V CB 1.321 33.179 31.823 0.059 0.000 1.028 316 V HN 0.881 nan 8.190 nan 0.000 0.430 317 S N 1.197 116.931 115.700 0.057 0.000 2.428 317 S HA 0.031 4.497 4.470 -0.007 0.000 0.230 317 S C 0.943 175.526 174.600 -0.030 0.000 1.014 317 S CA 0.703 58.929 58.200 0.044 0.000 0.957 317 S CB -0.377 62.826 63.200 0.005 0.000 0.784 317 S HN 1.813 nan 8.310 nan 0.000 0.499 318 S N 1.537 117.161 115.700 -0.128 0.000 2.521 318 S HA 0.689 5.155 4.470 -0.007 0.000 0.295 318 S C -3.444 170.838 174.600 -0.530 0.000 1.098 318 S CA -1.770 56.248 58.200 -0.304 0.000 0.999 318 S CB 1.563 64.633 63.200 -0.215 0.000 1.034 318 S HN 0.026 nan 8.310 nan 0.000 0.483 319 P HA 0.337 nan 4.420 nan 0.000 0.271 319 P C -2.556 174.359 177.300 -0.642 0.000 1.226 319 P CA -0.962 61.508 63.100 -1.050 0.000 0.765 319 P CB -0.575 30.450 31.700 -1.126 0.000 0.835 320 P HA 0.009 nan 4.420 nan 0.000 0.266 320 P C -1.754 175.007 177.300 -0.899 0.000 1.193 320 P CA -0.912 61.709 63.100 -0.799 0.000 0.770 320 P CB -0.443 30.600 31.700 -1.095 0.000 0.836 321 P HA -0.178 nan 4.420 nan 0.000 0.216 321 P C 0.997 178.061 177.300 -0.394 0.000 1.150 321 P CA 1.624 64.464 63.100 -0.433 0.000 0.837 321 P CB -0.576 30.986 31.700 -0.230 0.000 0.786 322 Y N -1.210 118.966 120.300 -0.206 0.000 2.578 322 Y HA 0.080 4.626 4.550 -0.006 0.000 0.297 322 Y C 1.835 177.610 175.900 -0.209 0.000 1.176 322 Y CA 0.913 58.918 58.100 -0.158 0.000 1.315 322 Y CB -2.204 36.165 38.460 -0.152 0.000 1.031 322 Y HN -0.028 nan 8.280 nan 0.000 0.524 323 T N -3.216 110.978 114.554 -0.600 0.000 3.067 323 T HA 0.042 4.388 4.350 -0.007 0.000 0.257 323 T C 0.949 175.587 174.700 -0.103 0.000 1.105 323 T CA 0.286 62.011 62.100 -0.624 0.000 1.104 323 T CB -0.509 67.727 68.868 -1.053 0.000 0.925 323 T HN 0.266 nan 8.240 nan 0.000 0.498 324 S N 3.299 118.955 115.700 -0.074 0.000 2.562 324 S HA 0.299 4.765 4.470 -0.007 0.000 0.281 324 S C -1.800 172.969 174.600 0.282 0.000 1.333 324 S CA -1.051 57.173 58.200 0.039 0.000 1.052 324 S CB 0.555 63.738 63.200 -0.027 0.000 0.884 324 S HN 0.358 nan 8.310 nan 0.000 0.506 325 P HA 0.241 nan 4.420 nan 0.000 0.240 325 P C -0.777 176.643 177.300 0.201 0.000 1.854 325 P CA -0.502 62.726 63.100 0.213 0.000 1.081 325 P CB -0.354 31.466 31.700 0.200 0.000 1.646 326 N N 2.769 121.475 118.700 0.011 0.000 2.452 326 N HA 0.061 4.797 4.740 -0.007 0.000 0.266 326 N C -1.143 174.301 175.510 -0.110 0.000 1.175 326 N CA -1.805 51.050 53.050 -0.325 0.000 0.945 326 N CB 1.046 38.902 38.487 -1.053 0.000 1.063 326 N HN 0.047 nan 8.380 nan 0.000 0.472 327 P HA -0.055 nan 4.420 nan 0.000 0.221 327 P C -0.469 176.758 177.300 -0.121 0.000 1.150 327 P CA 0.898 63.995 63.100 -0.006 0.000 0.800 327 P CB 0.286 32.006 31.700 0.033 0.000 0.787 328 N N 0.705 119.309 118.700 -0.160 0.000 3.034 328 N HA 0.043 4.779 4.740 -0.007 0.000 0.265 328 N C 0.458 175.859 175.510 -0.181 0.000 1.166 328 N CA -0.250 52.677 53.050 -0.205 0.000 1.081 328 N CB -0.386 38.034 38.487 -0.111 0.000 1.378 328 N HN 0.368 nan 8.380 nan 0.000 0.520 329 Y N -0.808 119.340 120.300 -0.254 0.000 2.457 329 Y HA 0.278 4.824 4.550 -0.007 0.000 0.263 329 Y C -0.281 175.564 175.900 -0.091 0.000 1.164 329 Y CA -0.938 57.037 58.100 -0.209 0.000 1.274 329 Y CB 0.115 38.341 38.460 -0.391 0.000 1.097 329 Y HN 0.057 nan 8.280 nan 0.000 0.523 330 D N -1.890 118.354 120.400 -0.260 0.000 2.579 330 D HA 0.156 4.792 4.640 -0.007 0.000 0.257 330 D C 0.494 176.798 176.300 0.006 0.000 1.176 330 D CA -0.726 53.245 54.000 -0.049 0.000 0.914 330 D CB 0.702 41.431 40.800 -0.120 0.000 1.431 330 D HN -0.113 nan 8.370 nan 0.000 0.454 331 E N 0.076 120.331 120.200 0.092 0.000 2.150 331 E HA -0.151 4.195 4.350 -0.007 0.000 0.193 331 E C 1.486 178.066 176.600 -0.034 0.000 0.985 331 E CA 0.853 57.370 56.400 0.195 0.000 0.814 331 E CB -0.028 29.906 29.700 0.390 0.000 0.752 331 E HN 0.593 nan 8.360 nan 0.000 0.466 332 K N 0.265 120.363 120.400 -0.504 0.000 2.026 332 K HA -0.186 4.130 4.320 -0.007 0.000 0.208 332 K C 1.994 178.347 176.600 -0.411 0.000 1.048 332 K CA 1.388 57.142 56.287 -0.888 0.000 0.929 332 K CB -0.108 31.497 32.500 -1.492 0.000 0.713 332 K HN 0.119 nan 8.250 nan 0.000 0.439 333 H N -1.214 117.623 119.070 -0.388 0.000 2.321 333 H HA -0.166 4.390 4.556 0.001 0.000 0.300 333 H C 1.815 177.081 175.328 -0.104 0.000 1.087 333 H CA 2.105 57.994 56.048 -0.266 0.000 1.319 333 H CB -0.419 29.112 29.762 -0.384 0.000 1.379 333 H HN 0.277 nan 8.280 nan 0.000 0.501 334 Y N 1.056 121.300 120.300 -0.093 0.000 2.097 334 Y HA -0.235 4.310 4.550 -0.007 0.000 0.282 334 Y C 2.223 178.059 175.900 -0.106 0.000 1.152 334 Y CA 1.533 59.565 58.100 -0.113 0.000 1.136 334 Y CB -0.881 37.505 38.460 -0.123 0.000 0.975 334 Y HN 0.166 nan 8.280 nan 0.000 0.498 335 I N 0.268 120.643 120.570 -0.325 0.000 2.226 335 I HA -0.293 3.873 4.170 -0.007 0.000 0.245 335 I C 2.327 178.289 176.117 -0.258 0.000 1.100 335 I CA 1.783 62.707 61.300 -0.626 0.000 1.374 335 I CB -0.420 37.115 38.000 -0.776 0.000 1.057 335 I HN 0.287 nan 8.210 nan 0.000 0.413 336 E N 0.683 120.835 120.200 -0.081 0.000 2.153 336 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 336 E C 2.271 178.912 176.600 0.069 0.000 0.988 336 E CA 1.185 57.634 56.400 0.082 0.000 0.811 336 E CB -0.120 29.602 29.700 0.038 0.000 0.746 336 E HN 0.530 nan 8.360 nan 0.000 0.466 337 A N 0.644 123.497 122.820 0.054 0.000 1.930 337 A HA -0.103 4.213 4.320 -0.007 0.000 0.215 337 A C 1.834 179.511 177.584 0.155 0.000 1.176 337 A CA 0.568 52.665 52.037 0.100 0.000 0.632 337 A CB -0.323 18.747 19.000 0.117 0.000 0.819 337 A HN 0.244 nan 8.150 nan 0.000 0.445 338 F N 1.022 120.912 119.950 -0.100 0.000 2.187 338 F HA 0.024 4.545 4.527 -0.010 0.000 0.295 338 F C 2.188 177.926 175.800 -0.104 0.000 1.091 338 F CA 1.213 59.148 58.000 -0.108 0.000 1.308 338 F CB -0.432 38.368 39.000 -0.333 0.000 1.030 338 F HN 0.280 nan 8.300 nan 0.000 0.487 339 R N 1.420 121.849 120.500 -0.119 0.000 2.092 339 R HA -0.051 4.285 4.340 -0.007 0.000 0.231 339 R C -0.963 175.188 176.300 -0.249 0.000 1.119 339 R CA 1.638 57.552 56.100 -0.309 0.000 0.970 339 R CB -2.008 27.953 30.300 -0.566 0.000 0.864 339 R HN 0.176 nan 8.270 nan 0.000 0.440 340 P HA -0.143 nan 4.420 nan 0.000 0.217 340 P C 1.152 178.439 177.300 -0.022 0.000 1.150 340 P CA 1.336 64.407 63.100 -0.049 0.000 0.832 340 P CB -0.074 31.639 31.700 0.021 0.000 0.787 341 L N -1.373 119.858 121.223 0.013 0.000 2.056 341 L HA -0.122 4.214 4.340 -0.007 0.000 0.207 341 L C 2.777 179.652 176.870 0.009 0.000 1.078 341 L CA 1.166 56.040 54.840 0.057 0.000 0.749 341 L CB -1.061 41.095 42.059 0.161 0.000 0.901 341 L HN -0.109 nan 8.230 nan 0.000 0.433 342 L N -0.260 120.896 121.223 -0.112 0.000 2.046 342 L HA -0.227 4.109 4.340 -0.007 0.000 0.208 342 L C 2.638 179.457 176.870 -0.085 0.000 1.077 342 L CA 1.435 56.170 54.840 -0.175 0.000 0.747 342 L CB -0.440 41.300 42.059 -0.532 0.000 0.896 342 L HN 0.296 nan 8.230 nan 0.000 0.432 343 E N 0.273 120.399 120.200 -0.124 0.000 2.110 343 E HA -0.228 4.118 4.350 -0.007 0.000 0.193 343 E C 2.183 178.785 176.600 0.004 0.000 0.988 343 E CA 1.089 57.450 56.400 -0.067 0.000 0.804 343 E CB -0.029 29.610 29.700 -0.101 0.000 0.745 343 E HN 0.440 nan 8.360 nan 0.000 0.458 344 A N 0.733 123.559 122.820 0.009 0.000 2.070 344 A HA -0.105 4.211 4.320 -0.007 0.000 0.220 344 A C 1.861 179.475 177.584 0.050 0.000 1.159 344 A CA 1.078 53.134 52.037 0.032 0.000 0.656 344 A CB -0.248 18.773 19.000 0.035 0.000 0.800 344 A HN 0.154 nan 8.150 nan 0.000 0.453 345 R N -1.668 118.870 120.500 0.063 0.000 2.427 345 R HA 0.301 4.637 4.340 -0.007 0.000 0.262 345 R C 1.027 177.401 176.300 0.124 0.000 0.943 345 R CA 0.496 56.650 56.100 0.089 0.000 1.081 345 R CB 0.201 30.561 30.300 0.100 0.000 1.166 345 R HN 0.598 nan 8.270 nan 0.000 0.534 346 G N 0.803 109.679 108.800 0.127 0.000 2.176 346 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.232 346 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.232 346 G C -0.363 174.719 174.900 0.303 0.000 0.986 346 G CA -0.423 44.777 45.100 0.167 0.000 0.643 346 G HN 0.298 nan 8.290 nan 0.000 0.522 347 F N 3.101 123.061 119.950 0.017 0.000 2.552 347 F HA 0.561 5.086 4.527 -0.004 0.000 0.369 347 F C -2.357 173.288 175.800 -0.260 0.000 1.112 347 F CA -3.613 54.286 58.000 -0.168 0.000 1.129 347 F CB 1.825 40.667 39.000 -0.263 0.000 1.360 347 F HN -0.055 nan 8.300 nan 0.000 0.473 348 P HA 0.174 nan 4.420 nan 0.000 0.220 348 P C -0.216 176.860 177.300 -0.374 0.000 1.806 348 P CA 0.085 63.064 63.100 -0.201 0.000 0.976 348 P CB -0.136 31.531 31.700 -0.054 0.000 1.952 349 A N 2.846 125.181 122.820 -0.808 0.000 2.520 349 A HA 0.134 4.450 4.320 -0.007 0.000 0.245 349 A C 0.699 177.888 177.584 -0.658 0.000 1.072 349 A CA 0.033 51.439 52.037 -1.052 0.000 0.761 349 A CB 0.062 17.960 19.000 -1.837 0.000 1.004 349 A HN 0.312 nan 8.150 nan 0.000 0.499 350 Q N 0.453 120.003 119.800 -0.417 0.000 2.260 350 Q HA 0.570 4.906 4.340 -0.007 0.000 0.238 350 Q C -1.280 174.567 176.000 -0.255 0.000 0.948 350 Q CA 0.186 55.915 55.803 -0.123 0.000 0.895 350 Q CB 1.251 30.027 28.738 0.064 0.000 1.218 350 Q HN 0.614 nan 8.270 nan 0.000 0.470 351 F N 0.806 120.753 119.950 -0.006 0.000 2.546 351 F HA 0.530 5.054 4.527 -0.005 0.000 0.320 351 F C 0.334 176.001 175.800 -0.222 0.000 1.076 351 F CA -1.054 56.900 58.000 -0.078 0.000 0.928 351 F CB 1.330 40.258 39.000 -0.120 0.000 1.189 351 F HN 0.327 nan 8.300 nan 0.000 0.465 352 I N 0.112 120.580 120.570 -0.169 0.000 2.569 352 I HA 0.842 5.008 4.170 -0.007 0.000 0.296 352 I C -1.548 174.497 176.117 -0.121 0.000 1.028 352 I CA -1.070 60.022 61.300 -0.347 0.000 1.082 352 I CB 1.952 39.582 38.000 -0.617 0.000 1.264 352 I HN 0.216 nan 8.210 nan 0.000 0.429 353 V N 3.863 123.737 119.914 -0.067 0.000 2.483 353 V HA 0.268 4.384 4.120 -0.007 0.000 0.297 353 V C -0.414 175.776 176.094 0.161 0.000 1.027 353 V CA -0.383 61.988 62.300 0.119 0.000 0.855 353 V CB 1.460 33.443 31.823 0.268 0.000 0.995 353 V HN 0.767 nan 8.190 nan 0.000 0.424 354 D N 3.784 124.253 120.400 0.116 0.000 2.417 354 D HA 0.139 4.775 4.640 -0.007 0.000 0.250 354 D C 0.470 176.856 176.300 0.144 0.000 1.166 354 D CA 0.425 54.496 54.000 0.117 0.000 0.881 354 D CB 1.226 42.055 40.800 0.047 0.000 1.164 354 D HN 0.498 nan 8.370 nan 0.000 0.467 355 Q N 2.284 122.185 119.800 0.169 0.000 2.118 355 Q HA 0.167 4.503 4.340 -0.007 0.000 0.219 355 Q C 1.574 177.513 176.000 -0.102 0.000 0.794 355 Q CA -0.091 55.776 55.803 0.106 0.000 1.035 355 Q CB 1.210 30.032 28.738 0.139 0.000 1.177 355 Q HN 0.654 nan 8.270 nan 0.000 0.478 356 G N 1.263 109.858 108.800 -0.342 0.000 2.462 356 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.220 356 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.220 356 G C 1.202 175.759 174.900 -0.570 0.000 1.121 356 G CA 0.393 44.879 45.100 -1.023 0.000 0.758 356 G HN 0.154 nan 8.290 nan 0.000 0.559 357 R N -0.222 120.137 120.500 -0.235 0.000 2.690 357 R HA 0.292 4.628 4.340 -0.007 0.000 0.419 357 R C 0.397 176.733 176.300 0.061 0.000 1.090 357 R CA -0.074 55.979 56.100 -0.078 0.000 1.064 357 R CB 0.829 31.155 30.300 0.043 0.000 1.391 357 R HN 0.127 nan 8.270 nan 0.000 0.586 358 S N -0.425 115.290 115.700 0.026 0.000 2.578 358 S HA 0.078 4.544 4.470 -0.007 0.000 0.231 358 S C 1.573 176.218 174.600 0.074 0.000 0.994 358 S CA -0.020 58.234 58.200 0.089 0.000 0.956 358 S CB 1.181 64.440 63.200 0.098 0.000 0.870 358 S HN 0.583 nan 8.310 nan 0.000 0.494 359 G N 1.982 110.817 108.800 0.058 0.000 2.408 359 G HA2 -0.128 3.828 3.960 -0.007 0.000 0.217 359 G HA3 -0.128 3.828 3.960 -0.007 0.000 0.217 359 G C 0.575 175.499 174.900 0.040 0.000 1.150 359 G CA 0.485 45.624 45.100 0.066 0.000 0.776 359 G HN 0.398 nan 8.290 nan 0.000 0.542 360 K N 0.772 121.183 120.400 0.019 0.000 2.211 360 K HA 0.350 4.666 4.320 -0.007 0.000 0.275 360 K C -0.855 175.757 176.600 0.020 0.000 1.024 360 K CA -0.411 55.877 56.287 0.002 0.000 0.887 360 K CB 0.592 33.071 32.500 -0.035 0.000 1.084 360 K HN -0.028 nan 8.250 nan 0.000 0.463 361 Q N 4.069 123.880 119.800 0.018 0.000 2.305 361 Q HA 0.379 4.715 4.340 -0.007 0.000 0.271 361 Q C -2.250 173.747 176.000 -0.005 0.000 1.046 361 Q CA -1.882 53.937 55.803 0.027 0.000 0.798 361 Q CB 1.655 30.413 28.738 0.033 0.000 1.286 361 Q HN 0.710 nan 8.270 nan 0.000 0.435 362 P HA 0.146 nan 4.420 nan 0.000 0.273 362 P C 0.058 177.405 177.300 0.078 0.000 1.250 362 P CA -0.185 62.945 63.100 0.050 0.000 0.793 362 P CB 0.454 32.151 31.700 -0.004 0.000 1.011 363 T N -3.397 111.239 114.554 0.138 0.000 2.793 363 T HA 0.348 4.694 4.350 -0.007 0.000 0.299 363 T C 1.334 176.001 174.700 -0.056 0.000 1.038 363 T CA 0.037 62.119 62.100 -0.030 0.000 0.948 363 T CB -0.175 68.594 68.868 -0.165 0.000 1.231 363 T HN 0.450 nan 8.240 nan 0.000 0.538 364 G N -0.650 108.058 108.800 -0.153 0.000 3.141 364 G HA2 0.171 4.127 3.960 -0.007 0.000 0.218 364 G HA3 0.171 4.127 3.960 -0.007 0.000 0.218 364 G C 0.355 175.148 174.900 -0.178 0.000 1.170 364 G CA -0.380 44.639 45.100 -0.135 0.000 0.769 364 G HN 0.710 nan 8.290 nan 0.000 0.546 365 Q N 0.366 119.970 119.800 -0.326 0.000 2.337 365 Q HA 0.186 4.522 4.340 -0.007 0.000 0.270 365 Q C 0.869 176.702 176.000 -0.280 0.000 1.002 365 Q CA -0.115 55.463 55.803 -0.375 0.000 0.888 365 Q CB 1.057 29.399 28.738 -0.661 0.000 1.222 365 Q HN -0.022 nan 8.270 nan 0.000 0.400 366 K N 1.355 121.688 120.400 -0.112 0.000 2.243 366 K HA 0.068 4.384 4.320 -0.007 0.000 0.201 366 K C -0.019 176.497 176.600 -0.141 0.000 1.051 366 K CA 0.904 57.162 56.287 -0.048 0.000 0.970 366 K CB 0.561 33.094 32.500 0.056 0.000 0.755 366 K HN 0.541 nan 8.250 nan 0.000 0.465 367 E N -1.290 118.646 120.200 -0.439 0.000 2.340 367 E HA 0.036 4.382 4.350 -0.007 0.000 0.273 367 E C 0.069 176.538 176.600 -0.218 0.000 0.891 367 E CA -0.577 55.587 56.400 -0.394 0.000 0.757 367 E CB 0.962 30.255 29.700 -0.678 0.000 1.231 367 E HN -0.089 nan 8.360 nan 0.000 0.439 368 W N 2.738 124.004 121.300 -0.057 0.000 2.363 368 W HA -0.028 4.626 4.660 -0.010 0.000 0.296 368 W C 1.495 178.086 176.519 0.119 0.000 1.212 368 W CA 2.148 59.546 57.345 0.087 0.000 1.260 368 W CB -0.327 29.338 29.460 0.342 0.000 1.131 368 W HN 0.712 nan 8.180 nan 0.000 0.530 369 G N -1.593 107.400 108.800 0.321 0.000 2.848 369 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.208 369 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.208 369 G C 0.076 175.205 174.900 0.382 0.000 1.152 369 G CA -0.228 45.050 45.100 0.297 0.000 0.789 369 G HN 0.331 nan 8.290 nan 0.000 0.531 370 H N 0.585 119.734 119.070 0.131 0.000 2.969 370 H HA 0.085 4.637 4.556 -0.006 0.000 0.269 370 H C 0.702 176.022 175.328 -0.013 0.000 1.223 370 H CA -0.854 55.170 56.048 -0.039 0.000 1.400 370 H CB 0.349 30.070 29.762 -0.069 0.000 1.500 370 H HN 0.610 nan 8.280 nan 0.000 0.486 371 W N 1.789 123.165 121.300 0.127 0.000 3.013 371 W HA 0.147 4.803 4.660 -0.007 0.000 0.280 371 W C -0.027 176.588 176.519 0.162 0.000 1.249 371 W CA -0.458 56.980 57.345 0.156 0.000 1.577 371 W CB -0.541 28.896 29.460 -0.038 0.000 1.057 371 W HN 0.337 nan 8.180 nan 0.000 0.613 372 c N 5.529 123.854 118.600 -0.458 0.000 2.281 372 c HA 0.241 4.807 4.570 -0.007 0.000 0.336 372 c C 0.922 174.929 174.090 -0.140 0.000 1.217 372 c CA -0.397 55.686 56.329 -0.410 0.000 1.730 372 c CB -1.627 40.282 42.510 -1.002 0.000 2.338 372 c HN 0.363 nan 8.230 nan 0.000 0.521 373 N N 3.472 122.153 118.700 -0.032 0.000 2.714 373 N HA -0.206 4.530 4.740 -0.007 0.000 0.252 373 N C 0.009 175.565 175.510 0.075 0.000 1.014 373 N CA 1.245 54.204 53.050 -0.152 0.000 0.735 373 N CB -1.143 37.328 38.487 -0.027 0.000 0.924 373 N HN 1.000 nan 8.380 nan 0.000 0.540 374 A N 0.460 123.285 122.820 0.009 0.000 2.477 374 A HA 0.384 4.700 4.320 -0.007 0.000 0.246 374 A C 1.259 178.772 177.584 -0.119 0.000 1.078 374 A CA -0.489 51.419 52.037 -0.215 0.000 0.770 374 A CB 0.182 18.725 19.000 -0.762 0.000 1.011 374 A HN 0.497 nan 8.150 nan 0.000 0.494 375 I N -0.154 120.336 120.570 -0.134 0.000 2.945 375 I HA 0.607 4.773 4.170 -0.007 0.000 0.292 375 I C 1.025 177.009 176.117 -0.223 0.000 1.093 375 I CA 0.247 61.448 61.300 -0.165 0.000 1.336 375 I CB 0.492 38.424 38.000 -0.114 0.000 1.435 375 I HN 1.240 nan 8.210 nan 0.000 0.593 376 G N 2.299 110.964 108.800 -0.224 0.000 2.221 376 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.265 376 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.265 376 G C 0.100 174.882 174.900 -0.197 0.000 1.041 376 G CA 0.402 45.391 45.100 -0.186 0.000 0.807 376 G HN 1.331 nan 8.290 nan 0.000 0.502 377 T N -2.425 111.975 114.554 -0.256 0.000 2.932 377 T HA 0.880 5.226 4.350 -0.007 0.000 0.289 377 T C 0.242 174.796 174.700 -0.242 0.000 1.039 377 T CA 0.058 62.037 62.100 -0.201 0.000 1.024 377 T CB 2.875 71.654 68.868 -0.147 0.000 1.090 377 T HN 1.619 nan 8.240 nan 0.000 0.496 378 G N 0.494 109.196 108.800 -0.163 0.000 2.660 378 G HA2 0.586 4.542 3.960 -0.007 0.000 0.294 378 G HA3 0.586 4.542 3.960 -0.007 0.000 0.294 378 G C -1.169 173.648 174.900 -0.138 0.000 1.369 378 G CA -0.947 44.041 45.100 -0.187 0.000 0.912 378 G HN 0.583 nan 8.290 nan 0.000 0.479 379 F N 0.806 120.733 119.950 -0.038 0.000 2.629 379 F HA 0.386 4.908 4.527 -0.007 0.000 0.377 379 F C 1.387 177.221 175.800 0.056 0.000 1.101 379 F CA 1.183 59.151 58.000 -0.053 0.000 1.301 379 F CB 0.906 40.060 39.000 0.257 0.000 1.062 379 F HN 0.539 nan 8.300 nan 0.000 0.583 380 G N 2.964 111.896 108.800 0.221 0.000 2.857 380 G HA2 0.548 4.504 3.960 -0.007 0.000 0.217 380 G HA3 0.548 4.504 3.960 -0.007 0.000 0.217 380 G C -0.528 174.620 174.900 0.414 0.000 1.357 380 G CA -1.136 44.107 45.100 0.239 0.000 1.033 380 G HN 0.667 nan 8.290 nan 0.000 0.571 381 M N 0.527 120.273 119.600 0.244 0.000 2.250 381 M HA 0.353 4.829 4.480 -0.007 0.000 0.337 381 M C 0.033 176.522 176.300 0.316 0.000 1.161 381 M CA -0.073 55.325 55.300 0.164 0.000 1.088 381 M CB 0.287 32.852 32.600 -0.059 0.000 1.639 381 M HN 0.102 nan 8.290 nan 0.000 0.447 382 R N 1.871 122.436 120.500 0.108 0.000 2.594 382 R HA 0.360 4.696 4.340 -0.007 0.000 0.272 382 R C -2.477 173.773 176.300 -0.083 0.000 1.074 382 R CA -2.025 54.019 56.100 -0.094 0.000 1.105 382 R CB -0.794 29.415 30.300 -0.152 0.000 1.008 382 R HN 0.470 nan 8.270 nan 0.000 0.472 383 P HA -0.001 nan 4.420 nan 0.000 0.262 383 P C -0.214 177.070 177.300 -0.026 0.000 1.182 383 P CA 0.645 63.701 63.100 -0.073 0.000 0.761 383 P CB 0.611 32.242 31.700 -0.115 0.000 0.795 384 T N 0.996 115.547 114.554 -0.004 0.000 2.957 384 T HA 0.525 4.871 4.350 -0.007 0.000 0.336 384 T C 0.478 175.117 174.700 -0.101 0.000 1.462 384 T CA -0.077 62.015 62.100 -0.014 0.000 1.073 384 T CB 0.817 69.700 68.868 0.025 0.000 1.319 384 T HN 0.128 nan 8.240 nan 0.000 0.485 385 A N 2.915 125.702 122.820 -0.055 0.000 2.123 385 A HA 0.257 4.573 4.320 -0.007 0.000 0.214 385 A C 0.869 178.393 177.584 -0.100 0.000 1.152 385 A CA 0.391 52.375 52.037 -0.089 0.000 0.728 385 A CB -0.588 18.442 19.000 0.051 0.000 0.814 385 A HN 0.834 nan 8.150 nan 0.000 0.464 386 N N 0.850 119.519 118.700 -0.053 0.000 3.124 386 N HA 0.138 4.874 4.740 -0.007 0.000 0.284 386 N C 0.977 176.470 175.510 -0.027 0.000 1.209 386 N CA 0.388 53.419 53.050 -0.032 0.000 1.149 386 N CB 0.541 39.028 38.487 0.000 0.000 1.434 386 N HN 0.465 nan 8.380 nan 0.000 0.529 387 T N -2.689 111.786 114.554 -0.132 0.000 3.014 387 T HA 0.104 4.450 4.350 -0.007 0.000 0.263 387 T C 1.774 176.475 174.700 0.001 0.000 1.078 387 T CA 0.644 62.628 62.100 -0.193 0.000 1.135 387 T CB 0.002 68.436 68.868 -0.724 0.000 0.895 387 T HN 0.418 nan 8.240 nan 0.000 0.480 388 G N 0.910 109.707 108.800 -0.006 0.000 2.184 388 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.264 388 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.264 388 G C -0.012 174.920 174.900 0.054 0.000 0.975 388 G CA 0.386 45.511 45.100 0.042 0.000 0.642 388 G HN 0.892 nan 8.290 nan 0.000 0.536 389 H N 0.774 119.808 119.070 -0.060 0.000 2.547 389 H HA 0.364 4.918 4.556 -0.004 0.000 0.342 389 H C 1.650 176.917 175.328 -0.102 0.000 1.048 389 H CA 0.193 56.219 56.048 -0.037 0.000 1.204 389 H CB 1.261 31.063 29.762 0.068 0.000 1.493 389 H HN 0.421 nan 8.280 nan 0.000 0.511 390 Q N 3.228 122.802 119.800 -0.378 0.000 2.234 390 Q HA -0.161 4.175 4.340 -0.007 0.000 0.206 390 Q C -0.048 175.999 176.000 0.078 0.000 0.980 390 Q CA 1.585 57.254 55.803 -0.223 0.000 0.869 390 Q CB -0.031 28.449 28.738 -0.430 0.000 0.912 390 Q HN 0.532 nan 8.270 nan 0.000 0.436 391 Y N 0.346 120.868 120.300 0.369 0.000 2.458 391 Y HA 0.338 4.885 4.550 -0.004 0.000 0.256 391 Y C 0.156 176.176 175.900 0.200 0.000 1.159 391 Y CA -0.962 57.304 58.100 0.277 0.000 1.261 391 Y CB 0.941 39.575 38.460 0.290 0.000 1.119 391 Y HN -0.129 nan 8.280 nan 0.000 0.524 392 V N 0.947 120.983 119.914 0.204 0.000 2.350 392 V HA 0.198 4.314 4.120 -0.007 0.000 0.285 392 V C 0.226 176.199 176.094 -0.202 0.000 1.014 392 V CA -0.788 61.446 62.300 -0.110 0.000 0.831 392 V CB 1.586 33.093 31.823 -0.526 0.000 1.000 392 V HN 0.037 nan 8.190 nan 0.000 0.433 393 D N 3.295 123.613 120.400 -0.138 0.000 2.183 393 D HA 0.181 4.817 4.640 -0.007 0.000 0.203 393 D C 0.765 176.814 176.300 -0.419 0.000 0.969 393 D CA 1.593 55.521 54.000 -0.120 0.000 0.842 393 D CB 0.514 41.384 40.800 0.117 0.000 0.957 393 D HN 0.737 nan 8.370 nan 0.000 0.484 394 A N -0.736 121.665 122.820 -0.698 0.000 2.594 394 A HA 0.485 4.801 4.320 -0.007 0.000 0.296 394 A C -1.535 175.572 177.584 -0.796 0.000 1.061 394 A CA -0.726 50.777 52.037 -0.891 0.000 0.689 394 A CB 0.531 18.550 19.000 -1.635 0.000 1.280 394 A HN -0.099 nan 8.150 nan 0.000 0.406 395 F N 1.145 120.872 119.950 -0.372 0.000 2.410 395 F HA 0.545 5.066 4.527 -0.010 0.000 0.348 395 F C 0.783 176.511 175.800 -0.120 0.000 1.106 395 F CA -0.174 57.687 58.000 -0.231 0.000 1.163 395 F CB 1.711 40.598 39.000 -0.189 0.000 1.129 395 F HN 0.591 nan 8.300 nan 0.000 0.516 396 V N -0.711 119.336 119.914 0.221 0.000 3.141 396 V HA 0.591 4.707 4.120 -0.007 0.000 0.312 396 V C -1.794 174.631 176.094 0.552 0.000 1.157 396 V CA -1.152 61.333 62.300 0.308 0.000 1.041 396 V CB 2.207 34.215 31.823 0.309 0.000 1.071 396 V HN 0.596 nan 8.190 nan 0.000 0.441 397 W N 1.510 122.954 121.300 0.240 0.000 2.299 397 W HA 0.756 5.411 4.660 -0.008 0.000 0.319 397 W C 0.455 177.160 176.519 0.311 0.000 1.008 397 W CA -1.141 56.340 57.345 0.228 0.000 1.384 397 W CB 0.938 30.514 29.460 0.193 0.000 1.220 397 W HN 0.489 nan 8.180 nan 0.000 0.402 398 V N 1.810 121.931 119.914 0.344 0.000 2.326 398 V HA -0.032 4.084 4.120 -0.007 0.000 0.237 398 V C 0.933 177.358 176.094 0.552 0.000 1.044 398 V CA 0.711 63.133 62.300 0.205 0.000 1.035 398 V CB -0.645 31.036 31.823 -0.236 0.000 0.675 398 V HN 0.105 nan 8.190 nan 0.000 0.470 399 K N 3.279 123.929 120.400 0.416 0.000 2.383 399 K HA 0.180 4.496 4.320 -0.007 0.000 0.286 399 K C -2.771 173.939 176.600 0.185 0.000 1.051 399 K CA -2.108 54.349 56.287 0.283 0.000 0.974 399 K CB 0.481 33.012 32.500 0.051 0.000 0.968 399 K HN 0.185 nan 8.250 nan 0.000 0.475 400 P HA 0.173 nan 4.420 nan 0.000 0.281 400 P C -0.299 177.187 177.300 0.310 0.000 1.286 400 P CA -0.437 62.806 63.100 0.237 0.000 0.772 400 P CB 1.241 33.105 31.700 0.274 0.000 0.862 401 G N 2.211 111.237 108.800 0.376 0.000 2.340 401 G HA2 0.351 4.307 3.960 -0.007 0.000 0.245 401 G HA3 0.351 4.307 3.960 -0.007 0.000 0.245 401 G C 0.996 176.179 174.900 0.472 0.000 1.294 401 G CA 0.350 45.661 45.100 0.351 0.000 0.896 401 G HN 0.799 nan 8.290 nan 0.000 0.522 402 G N 1.673 110.538 108.800 0.108 0.000 2.307 402 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.210 402 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.210 402 G C 0.256 174.771 174.900 -0.641 0.000 1.005 402 G CA 0.057 44.884 45.100 -0.455 0.000 0.634 402 G HN 0.731 nan 8.290 nan 0.000 0.496 403 E N 0.864 120.990 120.200 -0.124 0.000 2.180 403 E HA 0.427 4.773 4.350 -0.007 0.000 0.283 403 E C 0.487 177.054 176.600 -0.056 0.000 1.061 403 E CA -0.376 56.037 56.400 0.021 0.000 0.861 403 E CB 1.405 31.199 29.700 0.157 0.000 1.056 403 E HN 0.333 nan 8.360 nan 0.000 0.407 404 C N 3.803 123.095 119.300 -0.014 0.000 2.657 404 C HA -0.012 4.444 4.460 -0.007 0.000 0.420 404 C C 1.292 176.260 174.990 -0.037 0.000 1.323 404 C CA -0.131 58.884 59.018 -0.005 0.000 1.894 404 C CB -0.738 26.987 27.740 -0.025 0.000 2.681 404 C HN 0.825 nan 8.230 nan 0.000 0.613 405 N N 1.295 119.979 118.700 -0.026 0.000 2.424 405 N HA 0.306 5.042 4.740 -0.007 0.000 0.178 405 N C 0.307 175.894 175.510 0.129 0.000 1.060 405 N CA 0.660 53.750 53.050 0.067 0.000 0.901 405 N CB 0.228 38.823 38.487 0.181 0.000 0.979 405 N HN 0.973 nan 8.380 nan 0.000 0.451 406 G N -0.762 108.061 108.800 0.038 0.000 2.376 406 G HA2 0.070 4.026 3.960 -0.007 0.000 0.302 406 G HA3 0.070 4.026 3.960 -0.007 0.000 0.302 406 G C -1.164 173.719 174.900 -0.029 0.000 1.586 406 G CA -0.882 44.236 45.100 0.030 0.000 0.907 406 G HN -0.145 nan 8.290 nan 0.000 0.655 407 T N -0.704 113.851 114.554 0.002 0.000 2.918 407 T HA 0.447 4.793 4.350 -0.007 0.000 0.302 407 T C 1.743 176.500 174.700 0.095 0.000 1.045 407 T CA 0.827 62.925 62.100 -0.002 0.000 1.114 407 T CB 0.648 69.533 68.868 0.028 0.000 0.965 407 T HN 1.624 nan 8.240 nan 0.000 0.540 408 S N 2.118 117.837 115.700 0.032 0.000 2.556 408 S HA 0.113 4.579 4.470 -0.007 0.000 0.216 408 S C 0.369 174.977 174.600 0.013 0.000 0.970 408 S CA -0.434 57.827 58.200 0.101 0.000 0.912 408 S CB 0.027 63.232 63.200 0.010 0.000 0.790 408 S HN 0.755 nan 8.310 nan 0.000 0.504 409 D N 3.287 123.665 120.400 -0.036 0.000 2.344 409 D HA 0.135 4.771 4.640 -0.007 0.000 0.253 409 D C 1.450 177.499 176.300 -0.418 0.000 1.255 409 D CA 0.309 54.213 54.000 -0.160 0.000 0.894 409 D CB 1.335 42.081 40.800 -0.090 0.000 1.067 409 D HN 0.299 nan 8.370 nan 0.000 0.492 410 T N -0.244 113.895 114.554 -0.693 0.000 3.025 410 T HA -0.179 4.167 4.350 -0.007 0.000 0.270 410 T C 1.550 175.908 174.700 -0.571 0.000 1.126 410 T CA 1.485 62.870 62.100 -1.191 0.000 1.105 410 T CB -0.393 68.049 68.868 -0.711 0.000 0.884 410 T HN 0.412 nan 8.240 nan 0.000 0.522 411 T N -1.131 113.248 114.554 -0.292 0.000 3.060 411 T HA 0.585 4.931 4.350 -0.007 0.000 0.249 411 T C 0.901 175.567 174.700 -0.058 0.000 1.079 411 T CA 0.016 62.037 62.100 -0.132 0.000 1.013 411 T CB -0.281 68.529 68.868 -0.095 0.000 0.975 411 T HN 0.575 nan 8.240 nan 0.000 0.518 412 A N 0.897 123.690 122.820 -0.044 0.000 2.445 412 A HA 0.753 5.069 4.320 -0.007 0.000 0.242 412 A C 1.950 179.581 177.584 0.077 0.000 1.075 412 A CA 0.085 52.140 52.037 0.029 0.000 0.777 412 A CB -0.179 18.854 19.000 0.056 0.000 1.013 412 A HN 0.580 nan 8.150 nan 0.000 0.493 413 A N 1.852 124.709 122.820 0.061 0.000 1.917 413 A HA -0.144 4.172 4.320 -0.007 0.000 0.219 413 A C 1.762 179.401 177.584 0.092 0.000 1.182 413 A CA 1.695 53.771 52.037 0.065 0.000 0.633 413 A CB -0.246 18.782 19.000 0.047 0.000 0.819 413 A HN 0.770 nan 8.150 nan 0.000 0.448 414 R N -1.711 118.849 120.500 0.100 0.000 2.791 414 R HA 0.186 4.522 4.340 -0.007 0.000 0.357 414 R C -0.800 175.578 176.300 0.130 0.000 1.173 414 R CA -0.483 55.676 56.100 0.099 0.000 1.060 414 R CB 0.038 30.377 30.300 0.065 0.000 1.406 414 R HN 0.543 nan 8.270 nan 0.000 0.580 415 Y N 1.846 122.171 120.300 0.041 0.000 2.526 415 Y HA -0.017 4.529 4.550 -0.006 0.000 0.330 415 Y C -0.052 175.891 175.900 0.072 0.000 1.156 415 Y CA -0.158 57.966 58.100 0.039 0.000 1.419 415 Y CB 0.438 38.913 38.460 0.026 0.000 1.250 415 Y HN 0.047 nan 8.280 nan 0.000 0.540 416 D N 5.628 125.662 120.400 -0.611 0.000 2.344 416 D HA 0.015 4.651 4.640 -0.007 0.000 0.239 416 D C 0.432 176.136 176.300 -0.994 0.000 1.064 416 D CA -0.526 53.168 54.000 -0.511 0.000 0.829 416 D CB 0.573 41.306 40.800 -0.112 0.000 1.129 416 D HN 0.724 nan 8.370 nan 0.000 0.506 417 Y N 3.067 122.916 120.300 -0.752 0.000 2.365 417 Y HA -0.197 4.349 4.550 -0.007 0.000 0.287 417 Y C 1.396 177.015 175.900 -0.469 0.000 1.162 417 Y CA 1.407 59.168 58.100 -0.564 0.000 1.260 417 Y CB -0.803 37.487 38.460 -0.283 0.000 0.976 417 Y HN 0.486 nan 8.280 nan 0.000 0.548 418 H N -0.913 117.499 119.070 -1.097 0.000 2.456 418 H HA -0.092 4.460 4.556 -0.007 0.000 0.296 418 H C 1.742 176.625 175.328 -0.742 0.000 1.079 418 H CA 1.776 57.225 56.048 -0.999 0.000 1.322 418 H CB -0.327 28.620 29.762 -1.359 0.000 1.388 418 H HN 0.503 nan 8.280 nan 0.000 0.538 419 c N -0.167 118.127 118.600 -0.510 0.000 2.522 419 c HA 0.152 4.718 4.570 -0.007 0.000 0.271 419 c C 2.488 176.521 174.090 -0.096 0.000 1.425 419 c CA 0.804 56.951 56.329 -0.303 0.000 1.751 419 c CB -0.875 41.501 42.510 -0.224 0.000 1.775 419 c HN 0.719 nan 8.230 nan 0.000 0.557 420 G N -0.402 108.368 108.800 -0.051 0.000 3.159 420 G HA2 0.328 4.284 3.960 -0.007 0.000 0.232 420 G HA3 0.328 4.284 3.960 -0.007 0.000 0.232 420 G C 0.463 175.355 174.900 -0.012 0.000 1.116 420 G CA -0.118 45.037 45.100 0.091 0.000 0.767 420 G HN 0.400 nan 8.290 nan 0.000 0.547 421 L N 0.823 121.972 121.223 -0.124 0.000 2.476 421 L HA 0.149 4.485 4.340 -0.007 0.000 0.264 421 L C 2.062 178.873 176.870 -0.098 0.000 1.224 421 L CA -0.248 54.495 54.840 -0.161 0.000 0.821 421 L CB 0.755 42.591 42.059 -0.373 0.000 1.101 421 L HN 0.428 nan 8.230 nan 0.000 0.488 422 E N 0.349 120.508 120.200 -0.069 0.000 2.204 422 E HA -0.228 4.118 4.350 -0.007 0.000 0.195 422 E C 0.391 176.973 176.600 -0.030 0.000 0.990 422 E CA 1.409 57.791 56.400 -0.030 0.000 0.821 422 E CB -0.198 29.496 29.700 -0.009 0.000 0.750 422 E HN 0.803 nan 8.360 nan 0.000 0.477 423 D N 0.971 121.347 120.400 -0.040 0.000 2.342 423 D HA 0.211 4.847 4.640 -0.007 0.000 0.221 423 D C -0.133 176.129 176.300 -0.063 0.000 1.101 423 D CA -0.202 53.774 54.000 -0.040 0.000 0.837 423 D CB 0.438 41.235 40.800 -0.005 0.000 0.938 423 D HN 0.281 nan 8.370 nan 0.000 0.508 424 A N 0.648 123.429 122.820 -0.065 0.000 2.276 424 A HA 0.528 4.844 4.320 -0.007 0.000 0.316 424 A C -0.452 177.157 177.584 0.042 0.000 1.229 424 A CA -0.797 51.215 52.037 -0.042 0.000 0.851 424 A CB 0.632 19.566 19.000 -0.110 0.000 1.165 424 A HN 0.270 nan 8.150 nan 0.000 0.513 425 L N 2.355 123.658 121.223 0.133 0.000 2.416 425 L HA 0.388 4.724 4.340 -0.007 0.000 0.272 425 L C 0.087 177.150 176.870 0.321 0.000 1.161 425 L CA 1.083 56.047 54.840 0.207 0.000 0.845 425 L CB 0.294 42.490 42.059 0.228 0.000 1.119 425 L HN 0.735 nan 8.230 nan 0.000 0.464 426 K N 4.687 125.228 120.400 0.236 0.000 2.508 426 K HA 0.573 4.889 4.320 -0.007 0.000 0.260 426 K C -2.463 174.222 176.600 0.142 0.000 0.949 426 K CA -1.645 54.732 56.287 0.151 0.000 0.834 426 K CB 1.350 33.885 32.500 0.059 0.000 1.365 426 K HN 0.499 nan 8.250 nan 0.000 0.437 427 P HA 0.301 nan 4.420 nan 0.000 0.279 427 P C -1.450 175.714 177.300 -0.227 0.000 1.239 427 P CA -0.543 62.535 63.100 -0.037 0.000 0.789 427 P CB 1.305 32.978 31.700 -0.045 0.000 0.933 428 A N 4.488 127.078 122.820 -0.383 0.000 2.330 428 A HA 0.726 5.042 4.320 -0.007 0.000 0.327 428 A C -2.374 174.898 177.584 -0.521 0.000 1.155 428 A CA -1.679 49.828 52.037 -0.882 0.000 0.803 428 A CB 1.032 19.669 19.000 -0.604 0.000 1.208 428 A HN 0.439 nan 8.150 nan 0.000 0.477 429 P HA 0.241 nan 4.420 nan 0.000 0.293 429 P C -0.570 176.633 177.300 -0.161 0.000 1.304 429 P CA -0.398 62.550 63.100 -0.253 0.000 0.767 429 P CB 0.527 32.109 31.700 -0.197 0.000 1.247 430 E N -0.733 119.424 120.200 -0.072 0.000 2.418 430 E HA 0.189 4.535 4.350 -0.007 0.000 0.261 430 E C 0.228 176.818 176.600 -0.016 0.000 1.070 430 E CA 0.056 56.441 56.400 -0.025 0.000 0.931 430 E CB 0.077 29.779 29.700 0.002 0.000 0.954 430 E HN 0.484 nan 8.360 nan 0.000 0.439 431 A N 1.115 123.939 122.820 0.005 0.000 2.567 431 A HA 0.303 4.619 4.320 -0.007 0.000 0.240 431 A C 1.355 178.951 177.584 0.020 0.000 1.053 431 A CA 0.933 52.978 52.037 0.013 0.000 0.755 431 A CB -0.491 18.528 19.000 0.032 0.000 0.978 431 A HN 0.808 nan 8.150 nan 0.000 0.507 432 G N 1.273 110.083 108.800 0.017 0.000 2.225 432 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.254 432 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.254 432 G C 0.279 175.252 174.900 0.122 0.000 0.988 432 G CA 0.631 45.764 45.100 0.056 0.000 0.625 432 G HN 0.974 nan 8.290 nan 0.000 0.527 433 Q N -0.675 119.181 119.800 0.093 0.000 2.306 433 Q HA 0.318 4.654 4.340 -0.007 0.000 0.241 433 Q C 0.131 176.242 176.000 0.185 0.000 0.948 433 Q CA -0.814 55.068 55.803 0.132 0.000 0.886 433 Q CB 1.099 29.881 28.738 0.072 0.000 1.227 433 Q HN 0.383 nan 8.270 nan 0.000 0.457 434 W N 3.321 124.646 121.300 0.041 0.000 2.264 434 W HA 0.008 4.664 4.660 -0.007 0.000 0.331 434 W C -1.161 175.453 176.519 0.159 0.000 1.364 434 W CA 0.181 57.563 57.345 0.062 0.000 1.253 434 W CB 0.425 29.867 29.460 -0.030 0.000 1.215 434 W HN 0.476 nan 8.180 nan 0.000 0.561 435 F N 7.596 127.181 119.950 -0.608 0.000 2.451 435 F HA 0.158 4.681 4.527 -0.006 0.000 0.367 435 F C 0.740 176.302 175.800 -0.398 0.000 1.100 435 F CA -1.502 56.292 58.000 -0.343 0.000 1.171 435 F CB -0.256 38.601 39.000 -0.239 0.000 1.405 435 F HN 0.406 nan 8.300 nan 0.000 0.482 436 N N 2.215 120.976 118.700 0.102 0.000 2.166 436 N HA -0.161 4.575 4.740 -0.007 0.000 0.186 436 N C 1.589 177.160 175.510 0.101 0.000 1.019 436 N CA 1.539 54.676 53.050 0.146 0.000 0.856 436 N CB 0.246 38.940 38.487 0.345 0.000 0.993 436 N HN 0.483 nan 8.380 nan 0.000 0.426 437 E N -0.715 119.523 120.200 0.062 0.000 2.153 437 E HA -0.196 4.150 4.350 -0.007 0.000 0.194 437 E C 1.520 177.916 176.600 -0.341 0.000 0.988 437 E CA 0.703 57.059 56.400 -0.073 0.000 0.811 437 E CB -0.406 29.314 29.700 0.034 0.000 0.746 437 E HN 0.567 nan 8.360 nan 0.000 0.466 438 Y N 0.129 119.916 120.300 -0.856 0.000 2.200 438 Y HA -0.215 4.331 4.550 -0.007 0.000 0.290 438 Y C 2.185 177.818 175.900 -0.446 0.000 1.137 438 Y CA 1.265 58.851 58.100 -0.855 0.000 1.163 438 Y CB -0.294 37.410 38.460 -1.261 0.000 0.988 438 Y HN -0.008 nan 8.280 nan 0.000 0.518 439 F N 0.419 120.152 119.950 -0.362 0.000 2.095 439 F HA -0.273 4.250 4.527 -0.007 0.000 0.298 439 F C 1.984 177.696 175.800 -0.147 0.000 1.104 439 F CA 1.788 59.665 58.000 -0.204 0.000 1.232 439 F CB -0.643 38.326 39.000 -0.052 0.000 0.987 439 F HN 0.018 nan 8.300 nan 0.000 0.475 440 I N 0.081 120.594 120.570 -0.096 0.000 2.226 440 I HA -0.331 3.835 4.170 -0.007 0.000 0.245 440 I C 2.583 178.528 176.117 -0.287 0.000 1.100 440 I CA 1.672 62.867 61.300 -0.174 0.000 1.374 440 I CB -0.789 37.188 38.000 -0.040 0.000 1.057 440 I HN 0.306 nan 8.210 nan 0.000 0.413 441 Q N 1.487 121.059 119.800 -0.381 0.000 2.077 441 Q HA -0.238 4.098 4.340 -0.007 0.000 0.206 441 Q C 2.384 178.092 176.000 -0.486 0.000 0.989 441 Q CA 1.868 57.401 55.803 -0.449 0.000 0.853 441 Q CB -0.142 28.204 28.738 -0.653 0.000 0.907 441 Q HN 0.522 nan 8.270 nan 0.000 0.418 442 L N 0.355 121.174 121.223 -0.674 0.000 2.083 442 L HA -0.209 4.127 4.340 -0.007 0.000 0.209 442 L C 2.511 179.090 176.870 -0.484 0.000 1.083 442 L CA 0.771 55.114 54.840 -0.828 0.000 0.752 442 L CB -0.359 40.779 42.059 -1.535 0.000 0.899 442 L HN 0.328 nan 8.230 nan 0.000 0.433 443 L N -0.653 120.381 121.223 -0.314 0.000 2.027 443 L HA -0.198 4.138 4.340 -0.007 0.000 0.206 443 L C 2.851 179.729 176.870 0.013 0.000 1.074 443 L CA 1.340 56.175 54.840 -0.009 0.000 0.745 443 L CB -0.424 41.531 42.059 -0.173 0.000 0.898 443 L HN 0.203 nan 8.230 nan 0.000 0.433 444 R N -0.126 120.322 120.500 -0.087 0.000 2.120 444 R HA -0.110 4.226 4.340 -0.007 0.000 0.234 444 R C 1.372 177.647 176.300 -0.041 0.000 1.123 444 R CA 1.122 57.188 56.100 -0.056 0.000 0.975 444 R CB -0.250 29.995 30.300 -0.092 0.000 0.866 444 R HN 0.398 nan 8.270 nan 0.000 0.446 445 N N 0.333 118.986 118.700 -0.078 0.000 2.270 445 N HA 0.095 4.831 4.740 -0.007 0.000 0.198 445 N C -0.378 175.135 175.510 0.005 0.000 1.117 445 N CA 0.084 53.096 53.050 -0.063 0.000 0.845 445 N CB 0.654 39.063 38.487 -0.129 0.000 0.980 445 N HN 0.122 nan 8.380 nan 0.000 0.486 446 A N 1.370 124.247 122.820 0.094 0.000 2.531 446 A HA 0.189 4.505 4.320 -0.007 0.000 0.236 446 A C 0.330 177.984 177.584 0.117 0.000 1.062 446 A CA 0.243 52.413 52.037 0.222 0.000 0.760 446 A CB -0.082 19.211 19.000 0.489 0.000 0.995 446 A HN 0.297 nan 8.150 nan 0.000 0.501 447 N N 1.922 120.689 118.700 0.112 0.000 2.599 447 N HA 0.423 5.159 4.740 -0.007 0.000 0.283 447 N C -3.271 172.269 175.510 0.049 0.000 1.160 447 N CA -1.358 51.721 53.050 0.047 0.000 0.869 447 N CB 2.001 40.508 38.487 0.035 0.000 1.448 447 N HN 0.257 nan 8.380 nan 0.000 0.535 448 P HA 0.300 nan 4.420 nan 0.000 0.272 448 P C -2.654 174.555 177.300 -0.152 0.000 1.223 448 P CA -0.953 62.101 63.100 -0.077 0.000 0.784 448 P CB -0.058 31.569 31.700 -0.121 0.000 0.923 449 P HA 0.133 nan 4.420 nan 0.000 0.272 449 P C -1.915 175.249 177.300 -0.228 0.000 1.230 449 P CA -0.434 62.624 63.100 -0.069 0.000 0.788 449 P CB 0.810 32.510 31.700 -0.000 0.000 0.949 450 F N 0.000 119.986 119.950 0.060 0.000 2.286 450 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 450 F CA 0.000 58.026 58.000 0.043 0.000 1.383 450 F CB 0.000 39.025 39.000 0.042 0.000 1.145 450 F HN 0.000 nan 8.300 nan 0.000 0.574