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 1iny_1_A DATA FIRST_RESID 82 DATA SEQUENCE RDFNNLTKGL cTINSWHIYG KDNAVRIGED SDVLVTREPY VScDPDEcRF DATA SEQUENCE YALSQGTTIR GKHSNGTIHD RSQYRALISW PLSSPPTVYN SRVEcIGWSS DATA SEQUENCE TScHDGKTRM SIcISGPNNN ASAVIWYNRR PVTEINTWAR NILRTQESEc DATA SEQUENCE VcHNGVcPVV FTDGSATGPA ETRIYYFKEG KILKWEPLAG TAKHIEEcSc DATA SEQUENCE YGERAEITcT cRDNWQGSNR PVIRIDPVAM THTSQYIcSP VLTDNPRPND DATA SEQUENCE PTVGKcNDPY PGNNNNGVKG FSYLDGVNTW LGRTISIALR SGYEMLKVPN DATA SEQUENCE ALTDDKSKPT QGQTIVLNTD WSGYSGSFMD YWAEGEcYRA cFYVELIRGR DATA SEQUENCE PKEDKVWWTS NSIVSMcSST EFLGQWDWPD GAKIEYFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 82 R HA 0.000 nan 4.340 nan 0.000 0.208 82 R C 0.000 176.268 176.300 -0.053 0.000 0.893 82 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 82 R CB 0.000 30.311 30.300 0.018 0.000 0.687 83 D N -0.848 119.543 120.400 -0.015 0.000 2.581 83 D HA 0.249 nan 4.640 nan 0.000 0.232 83 D C -1.271 175.047 176.300 0.030 0.000 1.143 83 D CA -0.779 53.188 54.000 -0.056 0.000 0.881 83 D CB 1.993 42.806 40.800 0.023 0.000 1.500 83 D HN -0.126 8.277 8.370 0.056 0.000 0.458 84 F N -1.186 118.834 119.950 0.117 0.000 2.563 84 F HA -0.059 nan 4.527 nan 0.000 0.363 84 F C 0.065 175.928 175.800 0.104 0.000 1.123 84 F CA 0.121 58.194 58.000 0.121 0.000 1.307 84 F CB 0.560 39.600 39.000 0.066 0.000 1.115 84 F HN 0.112 8.343 8.300 -0.115 0.000 0.592 85 N N 2.351 121.267 118.700 0.360 0.000 2.518 85 N HA 0.024 nan 4.740 nan 0.000 0.283 85 N C -1.624 173.884 175.510 -0.002 0.000 1.119 85 N CA -0.058 53.098 53.050 0.176 0.000 0.983 85 N CB 1.830 40.418 38.487 0.168 0.000 1.139 85 N HN 0.359 9.022 8.380 0.472 0.000 0.465 86 N N 1.798 120.472 118.700 -0.043 0.000 2.296 86 N HA 0.296 nan 4.740 nan 0.000 0.294 86 N C -0.675 174.918 175.510 0.137 0.000 1.033 86 N CA -0.651 52.332 53.050 -0.111 0.000 0.839 86 N CB 3.213 41.626 38.487 -0.123 0.000 1.395 86 N HN 0.113 8.499 8.380 0.009 0.000 0.479 87 L N 3.353 124.802 121.223 0.378 0.000 2.505 87 L HA -0.019 nan 4.340 nan 0.000 0.275 87 L C 0.013 177.066 176.870 0.305 0.000 1.264 87 L CA 0.544 55.577 54.840 0.321 0.000 1.148 87 L CB -2.409 39.773 42.059 0.205 0.000 1.377 87 L HN 0.654 9.347 8.230 0.772 0.000 0.442 88 T N 4.209 118.917 114.554 0.256 0.000 3.037 88 T HA 0.014 nan 4.350 nan 0.000 0.252 88 T C -0.025 174.663 174.700 -0.019 0.000 1.073 88 T CA 1.145 63.313 62.100 0.114 0.000 1.091 88 T CB 0.274 69.192 68.868 0.083 0.000 0.935 88 T HN 0.045 8.455 8.240 0.312 0.018 0.488 89 K N -0.920 119.352 120.400 -0.213 0.000 2.416 89 K HA 0.424 nan 4.320 nan 0.000 0.244 89 K C -1.349 175.059 176.600 -0.319 0.000 1.044 89 K CA -1.531 54.470 56.287 -0.478 0.000 0.972 89 K CB 2.336 34.217 32.500 -1.033 0.000 1.286 89 K HN -0.822 7.339 8.250 -0.148 0.000 0.500 90 G N -3.740 104.905 108.800 -0.258 0.000 2.735 90 G HA2 0.484 nan 3.960 nan 0.000 0.301 90 G HA3 0.484 nan 3.960 nan 0.000 0.301 90 G C -2.233 172.665 174.900 -0.003 0.000 1.279 90 G CA -2.153 42.928 45.100 -0.033 0.000 1.019 90 G HN -0.029 8.082 8.290 -0.299 0.000 0.497 91 L N -0.603 120.677 121.223 0.095 0.000 2.349 91 L HA 0.258 nan 4.340 nan 0.000 0.275 91 L C 0.489 177.346 176.870 -0.023 0.000 1.115 91 L CA -0.133 54.746 54.840 0.066 0.000 0.820 91 L CB 0.756 42.861 42.059 0.077 0.000 1.135 91 L HN 0.193 8.493 8.230 0.116 0.000 0.445 92 c N 4.146 122.701 118.600 -0.075 0.000 2.705 92 c HA 0.072 nan 4.570 nan 0.000 0.382 92 c C 0.491 174.504 174.090 -0.129 0.000 1.322 92 c CA -0.108 56.156 56.329 -0.108 0.000 2.290 92 c CB 0.307 42.733 42.510 -0.141 0.000 2.650 92 c HN 0.113 8.298 8.230 -0.076 0.000 0.695 93 T N -2.785 111.695 114.554 -0.122 0.000 2.869 93 T HA 0.047 nan 4.350 nan 0.000 0.295 93 T C -0.591 173.969 174.700 -0.233 0.000 0.987 93 T CA -0.640 61.390 62.100 -0.117 0.000 1.109 93 T CB 0.373 69.204 68.868 -0.062 0.000 0.932 93 T HN 0.054 8.227 8.240 -0.111 0.000 0.518 94 I N 5.034 125.446 120.570 -0.262 0.000 2.312 94 I HA 0.019 nan 4.170 nan 0.000 0.290 94 I C -1.139 174.762 176.117 -0.361 0.000 1.008 94 I CA -0.388 60.578 61.300 -0.557 0.000 1.226 94 I CB 0.710 38.107 38.000 -1.004 0.000 1.371 94 I HN -0.218 8.201 8.210 -0.111 -0.275 0.468 95 N N 8.269 126.667 118.700 -0.503 0.000 2.171 95 N HA 0.181 nan 4.740 nan 0.000 0.212 95 N C -1.347 173.915 175.510 -0.413 0.000 1.184 95 N CA 0.231 52.986 53.050 -0.492 0.000 0.888 95 N CB 2.206 40.036 38.487 -1.095 0.000 1.038 95 N HN 0.628 8.646 8.380 -0.603 0.000 0.517 96 S N -2.650 112.696 115.700 -0.590 0.000 2.683 96 S HA 0.119 nan 4.470 nan 0.000 0.264 96 S C -2.358 171.798 174.600 -0.739 0.000 1.066 96 S CA -0.028 57.915 58.200 -0.428 0.000 0.846 96 S CB 0.863 64.031 63.200 -0.052 0.000 1.114 96 S HN -0.740 7.077 8.310 -0.822 0.000 0.476 97 W N -1.181 120.084 121.300 -0.057 0.000 2.819 97 W HA 0.625 nan 4.660 nan 0.000 0.337 97 W C -0.720 175.828 176.519 0.049 0.000 1.077 97 W CA -1.047 56.264 57.345 -0.058 0.000 1.226 97 W CB 3.283 32.758 29.460 0.025 0.000 1.419 97 W HN -0.067 8.250 8.180 0.228 0.000 0.502 98 H N -0.972 118.224 119.070 0.211 0.000 2.621 98 H HA 0.491 nan 4.556 nan 0.000 0.360 98 H C -1.187 174.224 175.328 0.140 0.000 1.163 98 H CA -1.884 54.271 56.048 0.178 0.000 1.194 98 H CB 3.219 33.044 29.762 0.104 0.000 1.649 98 H HN 1.085 9.271 8.280 -0.157 0.000 0.532 99 I N -1.062 119.640 120.570 0.220 0.000 2.752 99 I HA -0.173 nan 4.170 nan 0.000 0.287 99 I C -0.951 175.258 176.117 0.153 0.000 1.188 99 I CA 0.797 62.078 61.300 -0.032 0.000 1.427 99 I CB -0.438 37.373 38.000 -0.315 0.000 1.365 99 I HN 0.275 8.693 8.210 0.346 0.000 0.585 100 Y N 7.390 127.619 120.300 -0.117 0.000 2.583 100 Y HA 0.252 nan 4.550 nan 0.000 0.270 100 Y C -0.770 175.127 175.900 -0.004 0.000 1.113 100 Y CA 0.132 58.231 58.100 -0.002 0.000 1.307 100 Y CB 3.316 41.767 38.460 -0.015 0.000 1.369 100 Y HN 0.637 8.895 8.280 -0.036 0.000 0.506 101 G N -4.934 103.812 108.800 -0.090 0.000 2.690 101 G HA2 0.312 nan 3.960 nan 0.000 0.293 101 G HA3 0.312 nan 3.960 nan 0.000 0.293 101 G C -3.226 171.681 174.900 0.013 0.000 1.399 101 G CA -0.268 44.770 45.100 -0.103 0.000 0.890 101 G HN -0.685 7.643 8.290 0.063 0.000 0.485 102 K N 0.075 120.516 120.400 0.067 0.000 2.550 102 K HA 0.351 nan 4.320 nan 0.000 0.252 102 K C -1.480 175.240 176.600 0.199 0.000 0.943 102 K CA -0.750 55.585 56.287 0.079 0.000 0.806 102 K CB 3.432 35.903 32.500 -0.050 0.000 1.289 102 K HN -0.182 8.092 8.250 0.040 0.000 0.435 103 D N 5.850 126.394 120.400 0.240 0.000 2.107 103 D HA -0.054 nan 4.640 nan 0.000 0.204 103 D C 0.386 176.782 176.300 0.159 0.000 0.978 103 D CA 1.607 55.772 54.000 0.275 0.000 0.852 103 D CB 0.599 41.533 40.800 0.222 0.000 1.008 103 D HN 0.397 8.863 8.370 0.160 0.000 0.458 104 N N -3.284 115.490 118.700 0.123 0.000 2.776 104 N HA -0.354 nan 4.740 nan 0.000 0.249 104 N C 0.105 175.663 175.510 0.080 0.000 1.111 104 N CA 0.623 53.737 53.050 0.105 0.000 0.711 104 N CB -1.510 37.041 38.487 0.106 0.000 1.065 104 N HN 0.177 8.628 8.380 0.119 0.000 0.556 105 A N -0.757 122.099 122.820 0.060 0.000 1.877 105 A HA -0.263 nan 4.320 nan 0.000 0.216 105 A C 1.548 179.131 177.584 -0.001 0.000 1.186 105 A CA 3.245 55.283 52.037 0.001 0.000 0.620 105 A CB -0.066 18.905 19.000 -0.048 0.000 0.822 105 A HN 0.066 8.245 8.150 0.073 0.015 0.443 106 V N -2.025 117.909 119.914 0.034 0.000 2.515 106 V HA -0.410 nan 4.120 nan 0.000 0.250 106 V C 2.398 178.623 176.094 0.218 0.000 1.058 106 V CA 3.744 66.090 62.300 0.076 0.000 1.064 106 V CB -1.106 30.767 31.823 0.084 0.000 0.675 106 V HN 0.101 8.316 8.190 0.042 0.000 0.461 107 R N -0.972 119.632 120.500 0.173 0.000 2.066 107 R HA -0.276 nan 4.340 nan 0.000 0.232 107 R C 2.636 179.012 176.300 0.127 0.000 1.131 107 R CA 3.015 59.221 56.100 0.177 0.000 0.955 107 R CB -0.258 30.123 30.300 0.136 0.000 0.851 107 R HN -0.234 8.116 8.270 0.133 0.000 0.432 108 I N -1.396 119.223 120.570 0.083 0.000 2.353 108 I HA -0.263 nan 4.170 nan 0.000 0.248 108 I C 1.446 177.577 176.117 0.024 0.000 1.119 108 I CA 2.711 64.035 61.300 0.041 0.000 1.417 108 I CB 0.126 38.140 38.000 0.023 0.000 1.078 108 I HN -0.468 7.790 8.210 0.080 0.000 0.421 109 G N -2.457 106.361 108.800 0.030 0.000 2.535 109 G HA2 -0.301 nan 3.960 nan 0.000 0.218 109 G HA3 -0.301 nan 3.960 nan 0.000 0.218 109 G C 1.459 176.398 174.900 0.065 0.000 1.122 109 G CA 1.551 46.651 45.100 0.001 0.000 0.769 109 G HN 0.163 8.370 8.290 0.041 0.108 0.549 110 E N 0.991 121.251 120.200 0.101 0.000 2.153 110 E HA -0.202 nan 4.350 nan 0.000 0.194 110 E C -0.393 176.159 176.600 -0.080 0.000 0.988 110 E CA 2.564 58.928 56.400 -0.060 0.000 0.811 110 E CB 0.374 29.920 29.700 -0.256 0.000 0.746 110 E HN -0.652 7.730 8.360 0.125 0.053 0.466 111 D N -2.976 117.397 120.400 -0.045 0.000 2.819 111 D HA 0.252 nan 4.640 nan 0.000 0.326 111 D C -1.454 174.832 176.300 -0.024 0.000 1.408 111 D CA -0.347 53.626 54.000 -0.045 0.000 0.811 111 D CB 0.522 41.289 40.800 -0.056 0.000 1.148 111 D HN -0.561 7.766 8.370 -0.022 0.030 0.457 112 S N -1.341 114.345 115.700 -0.022 0.000 2.625 112 S HA 0.112 nan 4.470 nan 0.000 0.271 112 S C -1.234 173.338 174.600 -0.045 0.000 1.161 112 S CA -0.469 57.719 58.200 -0.020 0.000 0.820 112 S CB 3.141 66.327 63.200 -0.022 0.000 1.137 112 S HN -0.817 7.479 8.310 -0.024 0.000 0.470 113 D N 3.374 123.745 120.400 -0.047 0.000 2.713 113 D HA 0.132 nan 4.640 nan 0.000 0.229 113 D C -1.542 174.625 176.300 -0.221 0.000 1.136 113 D CA -0.097 53.824 54.000 -0.131 0.000 1.010 113 D CB -1.154 39.561 40.800 -0.142 0.000 1.084 113 D HN 0.300 8.670 8.370 0.001 0.000 0.495 114 V N 1.116 120.913 119.914 -0.195 0.000 2.472 114 V HA 0.608 nan 4.120 nan 0.000 0.290 114 V C -1.139 174.797 176.094 -0.264 0.000 1.037 114 V CA -0.995 61.159 62.300 -0.244 0.000 0.908 114 V CB 2.205 33.905 31.823 -0.205 0.000 0.985 114 V HN -0.307 7.725 8.190 -0.152 0.067 0.454 115 L N 5.856 126.895 121.223 -0.308 0.000 2.331 115 L HA 0.303 nan 4.340 nan 0.000 0.278 115 L C -0.320 176.395 176.870 -0.259 0.000 1.106 115 L CA -0.206 54.471 54.840 -0.273 0.000 0.824 115 L CB 0.552 42.442 42.059 -0.281 0.000 1.142 115 L HN 0.476 8.490 8.230 -0.360 0.000 0.443 116 V N 5.110 124.896 119.914 -0.214 0.000 2.485 116 V HA -0.047 nan 4.120 nan 0.000 0.287 116 V C -0.563 175.452 176.094 -0.132 0.000 1.022 116 V CA 1.278 63.464 62.300 -0.190 0.000 1.067 116 V CB -1.087 30.652 31.823 -0.140 0.000 0.967 116 V HN 0.600 8.676 8.190 -0.190 0.000 0.479 117 T N 4.712 119.194 114.554 -0.120 0.000 2.742 117 T HA 0.793 nan 4.350 nan 0.000 0.282 117 T C -1.452 173.228 174.700 -0.033 0.000 1.025 117 T CA -1.955 60.104 62.100 -0.069 0.000 1.020 117 T CB 3.301 72.119 68.868 -0.083 0.000 1.317 117 T HN -0.187 7.972 8.240 -0.135 0.000 0.538 118 R N -1.953 118.545 120.500 -0.004 0.000 2.789 118 R HA 0.163 nan 4.340 nan 0.000 0.279 118 R C -1.409 174.904 176.300 0.022 0.000 1.010 118 R CA -0.193 55.900 56.100 -0.013 0.000 0.855 118 R CB 3.853 34.128 30.300 -0.041 0.000 1.312 118 R HN -0.130 8.150 8.270 0.016 0.000 0.479 119 E N -1.660 118.538 120.200 -0.005 0.000 2.210 119 E HA -0.259 nan 4.350 nan 0.000 0.201 119 E C -2.239 174.471 176.600 0.184 0.000 1.339 119 E CA 0.948 57.416 56.400 0.113 0.000 0.699 119 E CB -1.816 27.979 29.700 0.159 0.000 1.126 119 E HN -0.220 8.257 8.360 -0.101 -0.178 0.355 120 P HA 0.475 nan 4.420 nan 0.000 0.284 120 P C -2.366 174.800 177.300 -0.223 0.000 1.292 120 P CA -0.882 62.187 63.100 -0.051 0.000 0.800 120 P CB 1.381 32.994 31.700 -0.145 0.000 1.188 121 Y N -9.102 110.782 120.300 -0.694 0.000 2.852 121 Y HA 0.190 nan 4.550 nan 0.000 0.350 121 Y C -2.658 172.845 175.900 -0.662 0.000 1.272 121 Y CA -0.844 56.595 58.100 -1.101 0.000 1.086 121 Y CB 0.814 38.957 38.460 -0.528 0.000 1.408 121 Y HN 0.090 8.033 8.280 -0.562 0.000 0.447 122 V N -1.287 118.397 119.914 -0.383 0.000 2.914 122 V HA 0.658 nan 4.120 nan 0.000 0.314 122 V C -1.693 174.293 176.094 -0.180 0.000 1.084 122 V CA -1.559 60.510 62.300 -0.384 0.000 0.963 122 V CB 2.435 33.651 31.823 -1.011 0.000 1.025 122 V HN 0.215 8.249 8.190 -0.260 0.000 0.432 123 S N 1.224 116.921 115.700 -0.005 0.000 2.566 123 S HA 0.477 nan 4.470 nan 0.000 0.273 123 S C -1.520 173.198 174.600 0.195 0.000 1.157 123 S CA -0.928 57.326 58.200 0.090 0.000 0.938 123 S CB 2.795 65.892 63.200 -0.170 0.000 1.087 123 S HN 0.122 8.489 8.310 0.096 0.000 0.474 124 c N 5.729 124.500 118.600 0.285 0.000 2.364 124 c HA 0.692 nan 4.570 nan 0.000 0.356 124 c C -0.577 173.563 174.090 0.084 0.000 1.201 124 c CA -0.684 55.797 56.329 0.254 0.000 2.227 124 c CB 1.431 44.172 42.510 0.385 0.000 2.387 124 c HN 0.686 9.136 8.230 0.367 0.000 0.546 125 D N 2.437 122.719 120.400 -0.197 0.000 2.621 125 D HA 0.320 nan 4.640 nan 0.000 0.255 125 D C -2.010 173.676 176.300 -1.023 0.000 1.122 125 D CA -2.258 51.346 54.000 -0.661 0.000 1.096 125 D CB 0.925 41.513 40.800 -0.352 0.000 1.282 125 D HN -0.117 8.191 8.370 -0.102 0.000 0.619 126 P HA -0.023 nan 4.420 nan 0.000 0.222 126 P C -1.009 176.050 177.300 -0.402 0.000 1.153 126 P CA 2.097 64.549 63.100 -1.079 0.000 0.798 126 P CB 0.441 31.587 31.700 -0.924 0.000 0.796 127 D N -6.640 113.572 120.400 -0.313 0.000 2.423 127 D HA -0.092 nan 4.640 nan 0.000 0.212 127 D C -0.550 175.693 176.300 -0.095 0.000 1.060 127 D CA 0.273 54.184 54.000 -0.149 0.000 0.872 127 D CB 0.275 41.000 40.800 -0.125 0.000 1.012 127 D HN 0.204 8.314 8.370 -0.391 0.025 0.503 128 E N -2.569 117.567 120.200 -0.107 0.000 2.392 128 E HA 0.175 nan 4.350 nan 0.000 0.279 128 E C -2.429 174.148 176.600 -0.038 0.000 0.964 128 E CA -1.147 55.215 56.400 -0.063 0.000 0.777 128 E CB 2.757 32.407 29.700 -0.083 0.000 1.249 128 E HN -0.370 7.894 8.360 -0.160 0.000 0.449 129 c N 1.269 119.868 118.600 -0.002 0.000 2.351 129 c HA 0.695 nan 4.570 nan 0.000 0.326 129 c C -0.743 173.294 174.090 -0.088 0.000 1.272 129 c CA -1.219 55.136 56.329 0.044 0.000 1.650 129 c CB 0.478 43.106 42.510 0.197 0.000 2.257 129 c HN 0.559 8.781 8.230 -0.014 0.000 0.505 130 R N -0.248 120.196 120.500 -0.093 0.000 2.902 130 R HA 0.731 nan 4.340 nan 0.000 0.258 130 R C -1.102 174.989 176.300 -0.347 0.000 1.071 130 R CA -2.158 53.745 56.100 -0.330 0.000 1.024 130 R CB 3.136 33.197 30.300 -0.398 0.000 1.184 130 R HN 0.469 8.764 8.270 0.042 0.000 0.492 131 F N -1.095 118.270 119.950 -0.975 0.000 2.399 131 F HA 0.684 nan 4.527 nan 0.000 0.328 131 F C -0.715 174.103 175.800 -1.637 0.000 1.084 131 F CA -2.746 54.508 58.000 -1.244 0.000 1.053 131 F CB 1.533 39.480 39.000 -1.756 0.000 1.209 131 F HN -0.165 7.542 8.300 -0.987 0.000 0.502 132 Y N -0.138 119.556 120.300 -1.010 0.000 2.545 132 Y HA 0.621 nan 4.550 nan 0.000 0.348 132 Y C -1.918 173.675 175.900 -0.513 0.000 1.002 132 Y CA -1.301 56.285 58.100 -0.855 0.000 1.039 132 Y CB 4.640 42.279 38.460 -1.370 0.000 1.271 132 Y HN 0.778 8.637 8.280 -0.702 0.000 0.467 133 A N -1.291 121.513 122.820 -0.027 0.000 2.586 133 A HA 0.562 nan 4.320 nan 0.000 0.291 133 A C -3.025 174.622 177.584 0.104 0.000 1.062 133 A CA 0.059 52.162 52.037 0.109 0.000 0.666 133 A CB 3.310 22.475 19.000 0.274 0.000 1.281 133 A HN 0.273 8.408 8.150 -0.024 0.000 0.421 134 L N -0.384 120.897 121.223 0.097 0.000 2.264 134 L HA 0.569 nan 4.340 nan 0.000 0.287 134 L C -0.894 176.008 176.870 0.053 0.000 1.039 134 L CA -2.018 52.875 54.840 0.087 0.000 0.829 134 L CB 0.176 42.306 42.059 0.119 0.000 1.211 134 L HN 0.019 8.307 8.230 0.096 0.000 0.427 135 S N 3.920 119.637 115.700 0.029 0.000 2.600 135 S HA 0.118 nan 4.470 nan 0.000 0.265 135 S C 0.491 175.105 174.600 0.024 0.000 1.325 135 S CA 0.261 58.457 58.200 -0.007 0.000 1.002 135 S CB 0.912 64.092 63.200 -0.033 0.000 0.921 135 S HN 0.363 8.693 8.310 0.034 0.000 0.554 136 Q N 2.712 122.518 119.800 0.010 0.000 2.217 136 Q HA 0.093 nan 4.340 nan 0.000 0.217 136 Q C 0.893 176.929 176.000 0.061 0.000 0.844 136 Q CA -0.867 54.967 55.803 0.052 0.000 0.957 136 Q CB 1.457 30.217 28.738 0.037 0.000 1.127 136 Q HN 0.143 8.397 8.270 -0.028 0.000 0.503 137 G N 1.259 110.066 108.800 0.012 0.000 2.289 137 G HA2 -0.435 nan 3.960 nan 0.000 0.280 137 G HA3 -0.435 nan 3.960 nan 0.000 0.280 137 G C -1.286 173.575 174.900 -0.065 0.000 1.089 137 G CA 1.075 46.168 45.100 -0.012 0.000 0.939 137 G HN -0.331 7.949 8.290 -0.016 0.000 0.499 138 T N -3.281 111.228 114.554 -0.075 0.000 2.831 138 T HA 0.146 nan 4.350 nan 0.000 0.333 138 T C -2.099 172.537 174.700 -0.107 0.000 1.684 138 T CA -0.708 61.348 62.100 -0.074 0.000 1.049 138 T CB 2.506 71.367 68.868 -0.011 0.000 1.518 138 T HN -0.166 8.026 8.240 -0.081 0.000 0.491 139 T N -0.905 113.585 114.554 -0.107 0.000 2.922 139 T HA 0.637 nan 4.350 nan 0.000 0.285 139 T C 1.830 176.432 174.700 -0.164 0.000 1.005 139 T CA -1.720 60.292 62.100 -0.147 0.000 1.061 139 T CB 0.895 69.686 68.868 -0.129 0.000 1.007 139 T HN 0.047 8.243 8.240 -0.073 0.000 0.502 140 I N 2.221 122.641 120.570 -0.249 0.000 2.163 140 I HA -0.528 nan 4.170 nan 0.000 0.243 140 I C 1.341 177.295 176.117 -0.273 0.000 1.085 140 I CA 4.217 65.267 61.300 -0.416 0.000 1.347 140 I CB -0.493 37.174 38.000 -0.554 0.000 1.044 140 I HN 0.041 8.106 8.210 -0.241 0.000 0.408 141 R N -1.756 118.679 120.500 -0.108 0.000 2.307 141 R HA -0.086 nan 4.340 nan 0.000 0.199 141 R C 0.377 176.684 176.300 0.010 0.000 1.000 141 R CA -0.200 55.904 56.100 0.007 0.000 1.023 141 R CB -0.583 29.732 30.300 0.026 0.000 0.908 141 R HN 0.079 8.284 8.270 -0.109 0.000 0.473 142 G N -1.594 107.195 108.800 -0.019 0.000 2.527 142 G HA2 0.045 nan 3.960 nan 0.000 0.248 142 G HA3 0.045 nan 3.960 nan 0.000 0.248 142 G C -0.259 174.649 174.900 0.013 0.000 1.231 142 G CA -0.996 44.109 45.100 0.008 0.000 0.838 142 G HN -0.711 7.349 8.290 -0.058 0.196 0.570 143 K N 2.005 122.389 120.400 -0.027 0.000 2.103 143 K HA -0.312 nan 4.320 nan 0.000 0.207 143 K C 1.793 178.286 176.600 -0.177 0.000 1.048 143 K CA 2.850 59.061 56.287 -0.127 0.000 0.930 143 K CB -0.185 32.166 32.500 -0.249 0.000 0.716 143 K HN 0.293 8.533 8.250 -0.016 0.000 0.444 144 H N -2.701 116.351 119.070 -0.030 0.000 2.562 144 H HA -0.014 nan 4.556 nan 0.000 0.272 144 H C 0.455 175.784 175.328 0.001 0.000 1.019 144 H CA 1.229 57.258 56.048 -0.032 0.000 1.160 144 H CB -1.266 28.455 29.762 -0.068 0.000 1.334 144 H HN -0.028 8.241 8.280 0.044 0.037 0.611 145 S N -1.679 114.076 115.700 0.093 0.000 2.528 145 S HA -0.127 nan 4.470 nan 0.000 0.219 145 S C 0.169 174.888 174.600 0.199 0.000 0.985 145 S CA 0.705 58.979 58.200 0.123 0.000 0.914 145 S CB 0.703 63.948 63.200 0.076 0.000 0.776 145 S HN -0.351 7.900 8.310 0.062 0.096 0.526 146 N N 2.353 121.137 118.700 0.140 0.000 2.405 146 N HA -0.198 nan 4.740 nan 0.000 0.260 146 N C 0.441 176.006 175.510 0.091 0.000 1.152 146 N CA 0.896 54.033 53.050 0.145 0.000 0.948 146 N CB -1.081 37.380 38.487 -0.043 0.000 1.111 146 N HN -0.836 7.528 8.380 0.069 0.058 0.485 147 G N 5.386 114.246 108.800 0.100 0.000 2.168 147 G HA2 -0.227 nan 3.960 nan 0.000 0.197 147 G HA3 -0.227 nan 3.960 nan 0.000 0.197 147 G C 0.463 175.271 174.900 -0.154 0.000 0.997 147 G CA 0.343 45.413 45.100 -0.050 0.000 0.658 147 G HN 0.128 8.523 8.290 0.175 0.000 0.513 148 T N -1.829 112.712 114.554 -0.022 0.000 3.439 148 T HA 0.022 nan 4.350 nan 0.000 0.251 148 T C 0.342 175.007 174.700 -0.059 0.000 1.108 148 T CA 0.913 63.010 62.100 -0.006 0.000 0.982 148 T CB -0.732 68.180 68.868 0.074 0.000 1.024 148 T HN -0.582 7.696 8.240 0.063 0.000 0.573 149 I N 0.016 120.467 120.570 -0.197 0.000 3.059 149 I HA 0.008 nan 4.170 nan 0.000 0.270 149 I C -0.312 175.751 176.117 -0.090 0.000 1.238 149 I CA 0.123 61.327 61.300 -0.160 0.000 1.478 149 I CB 0.384 38.279 38.000 -0.175 0.000 1.097 149 I HN -0.402 7.497 8.210 -0.311 0.125 0.455 150 H N 0.239 119.317 119.070 0.013 0.000 2.607 150 H HA 0.094 nan 4.556 nan 0.000 0.367 150 H C -0.658 174.655 175.328 -0.025 0.000 1.181 150 H CA -0.111 55.928 56.048 -0.014 0.000 1.402 150 H CB 0.529 30.285 29.762 -0.010 0.000 1.474 150 H HN -0.724 7.249 8.280 -0.437 0.044 0.596 151 D N 0.141 120.581 120.400 0.067 0.000 2.431 151 D HA 0.044 nan 4.640 nan 0.000 0.235 151 D C -0.650 175.606 176.300 -0.074 0.000 0.980 151 D CA 2.070 56.066 54.000 -0.006 0.000 0.912 151 D CB 0.773 41.548 40.800 -0.042 0.000 1.056 151 D HN 0.244 8.644 8.370 0.051 0.000 0.494 152 R N -0.101 120.257 120.500 -0.237 0.000 2.229 152 R HA 0.284 nan 4.340 nan 0.000 0.332 152 R C -1.381 174.790 176.300 -0.214 0.000 0.989 152 R CA -0.241 55.564 56.100 -0.491 0.000 0.842 152 R CB 0.713 30.375 30.300 -1.064 0.000 1.119 152 R HN -0.288 7.855 8.270 -0.212 0.000 0.456 153 S N 3.261 118.952 115.700 -0.016 0.000 2.570 153 S HA 0.215 nan 4.470 nan 0.000 0.270 153 S C 0.044 174.590 174.600 -0.092 0.000 1.149 153 S CA -1.552 56.608 58.200 -0.067 0.000 0.837 153 S CB 2.446 65.614 63.200 -0.053 0.000 1.124 153 S HN 0.064 8.459 8.310 0.143 0.000 0.465 154 Q N 1.553 121.111 119.800 -0.403 0.000 2.508 154 Q HA -0.148 nan 4.340 nan 0.000 0.214 154 Q C -0.328 175.442 176.000 -0.383 0.000 0.979 154 Q CA 2.395 57.953 55.803 -0.409 0.000 0.911 154 Q CB -0.111 28.319 28.738 -0.513 0.000 0.969 154 Q HN 0.753 8.708 8.270 -0.524 0.000 0.504 155 Y N -3.721 116.624 120.300 0.075 0.000 2.607 155 Y HA 0.193 nan 4.550 nan 0.000 0.266 155 Y C -0.307 175.615 175.900 0.037 0.000 1.178 155 Y CA -1.391 56.731 58.100 0.036 0.000 1.226 155 Y CB -0.337 38.129 38.460 0.011 0.000 1.144 155 Y HN -0.813 7.086 8.280 -0.498 0.082 0.528 156 R N -1.633 118.936 120.500 0.115 0.000 2.573 156 R HA 0.359 nan 4.340 nan 0.000 0.272 156 R C -1.576 174.759 176.300 0.059 0.000 1.009 156 R CA -1.425 54.737 56.100 0.104 0.000 1.059 156 R CB 2.602 32.992 30.300 0.149 0.000 1.112 156 R HN -0.914 7.347 8.270 0.081 0.058 0.517 157 A N -1.016 121.827 122.820 0.038 0.000 2.608 157 A HA 0.493 nan 4.320 nan 0.000 0.292 157 A C -2.743 174.839 177.584 -0.003 0.000 1.066 157 A CA -0.502 51.533 52.037 -0.004 0.000 0.676 157 A CB 3.512 22.499 19.000 -0.022 0.000 1.277 157 A HN -0.086 8.093 8.150 0.048 0.000 0.413 158 L N 1.081 122.284 121.223 -0.034 0.000 2.260 158 L HA 0.814 nan 4.340 nan 0.000 0.289 158 L C -1.883 174.971 176.870 -0.027 0.000 1.057 158 L CA -0.762 54.073 54.840 -0.007 0.000 0.811 158 L CB 0.989 43.042 42.059 -0.010 0.000 1.184 158 L HN 0.349 8.534 8.230 -0.075 0.000 0.429 159 I N 1.958 122.531 120.570 0.006 0.000 2.797 159 I HA 1.050 nan 4.170 nan 0.000 0.307 159 I C -2.199 173.880 176.117 -0.064 0.000 1.033 159 I CA -2.649 58.648 61.300 -0.005 0.000 1.071 159 I CB 3.318 41.337 38.000 0.032 0.000 1.255 159 I HN 0.477 8.712 8.210 0.041 0.000 0.445 160 S N -0.746 114.871 115.700 -0.139 0.000 2.569 160 S HA 0.850 nan 4.470 nan 0.000 0.280 160 S C -2.112 172.435 174.600 -0.089 0.000 1.111 160 S CA -1.193 56.727 58.200 -0.466 0.000 0.887 160 S CB 3.041 65.707 63.200 -0.890 0.000 1.095 160 S HN 0.652 8.811 8.310 -0.081 0.102 0.476 161 W N -2.846 118.243 121.300 -0.351 0.000 3.042 161 W HA 0.634 nan 4.660 nan 0.000 0.342 161 W C -3.192 173.173 176.519 -0.258 0.000 1.240 161 W CA -2.032 55.170 57.345 -0.237 0.000 1.166 161 W CB 0.045 29.405 29.460 -0.165 0.000 1.469 161 W HN 0.247 7.905 8.180 -0.870 0.000 0.579 162 P HA -0.045 nan 4.420 nan 0.000 0.268 162 P C -1.347 175.687 177.300 -0.443 0.000 1.205 162 P CA 0.259 63.221 63.100 -0.230 0.000 0.771 162 P CB 0.310 31.951 31.700 -0.099 0.000 0.858 163 L N 5.026 125.877 121.223 -0.619 0.000 2.628 163 L HA -0.269 nan 4.340 nan 0.000 0.274 163 L C -0.093 176.322 176.870 -0.758 0.000 1.209 163 L CA 1.925 56.170 54.840 -0.991 0.000 0.930 163 L CB 0.232 41.874 42.059 -0.696 0.000 1.183 163 L HN 0.425 8.379 8.230 -0.461 0.000 0.492 164 S N 1.756 116.866 115.700 -0.983 0.000 3.361 164 S HA -0.347 nan 4.470 nan 0.000 0.288 164 S C -1.000 173.597 174.600 -0.006 0.000 1.269 164 S CA 1.031 59.088 58.200 -0.238 0.000 0.976 164 S CB -0.349 62.736 63.200 -0.192 0.000 1.162 164 S HN 0.399 7.389 8.310 -2.200 0.000 0.643 165 S N 0.720 116.454 115.700 0.057 0.000 2.621 165 S HA 0.591 nan 4.470 nan 0.000 0.302 165 S C -2.374 172.390 174.600 0.275 0.000 1.093 165 S CA -1.310 56.972 58.200 0.137 0.000 1.017 165 S CB 1.316 64.575 63.200 0.099 0.000 1.077 165 S HN -0.689 7.539 8.310 -0.052 0.051 0.517 166 P HA 0.394 nan 4.420 nan 0.000 0.279 166 P C -2.172 174.724 177.300 -0.673 0.000 1.252 166 P CA -2.275 60.717 63.100 -0.181 0.000 0.811 166 P CB -0.372 31.246 31.700 -0.136 0.000 1.035 167 P HA 0.023 nan 4.420 nan 0.000 0.256 167 P C -1.294 175.606 177.300 -0.667 0.000 1.688 167 P CA -0.406 61.844 63.100 -1.418 0.000 1.162 167 P CB -1.149 29.631 31.700 -1.534 0.000 1.870 168 T N 4.964 119.235 114.554 -0.472 0.000 2.904 168 T HA 0.295 nan 4.350 nan 0.000 0.290 168 T C 1.100 175.592 174.700 -0.347 0.000 1.018 168 T CA 0.730 62.634 62.100 -0.327 0.000 1.075 168 T CB 1.691 70.447 68.868 -0.186 0.000 0.986 168 T HN -0.170 7.759 8.240 -0.467 0.031 0.523 169 V N 5.280 124.903 119.914 -0.485 0.000 2.515 169 V HA -0.278 nan 4.120 nan 0.000 0.250 169 V C 0.993 176.783 176.094 -0.507 0.000 1.058 169 V CA 3.274 65.232 62.300 -0.570 0.000 1.064 169 V CB -0.077 31.271 31.823 -0.791 0.000 0.675 169 V HN 0.614 8.497 8.190 -0.511 0.000 0.461 170 Y N -2.962 117.291 120.300 -0.079 0.000 2.500 170 Y HA 0.012 nan 4.550 nan 0.000 0.270 170 Y C 0.663 176.532 175.900 -0.052 0.000 1.134 170 Y CA -0.073 57.991 58.100 -0.059 0.000 1.293 170 Y CB -0.674 37.755 38.460 -0.053 0.000 1.063 170 Y HN 0.104 7.986 8.280 -0.625 0.022 0.534 171 N N -3.271 115.446 118.700 0.029 0.000 2.177 171 N HA 0.001 nan 4.740 nan 0.000 0.218 171 N C -0.050 175.466 175.510 0.010 0.000 1.182 171 N CA -0.194 52.870 53.050 0.023 0.000 0.882 171 N CB 0.867 39.370 38.487 0.026 0.000 1.052 171 N HN -0.551 7.799 8.380 -0.051 0.000 0.519 172 S N 0.222 115.905 115.700 -0.028 0.000 2.585 172 S HA 0.126 nan 4.470 nan 0.000 0.277 172 S C -1.208 173.380 174.600 -0.021 0.000 1.241 172 S CA 0.376 58.569 58.200 -0.011 0.000 1.041 172 S CB 1.126 64.281 63.200 -0.074 0.000 0.987 172 S HN -0.510 7.762 8.310 -0.062 0.000 0.512 173 R N 4.537 125.025 120.500 -0.020 0.000 2.437 173 R HA 0.316 nan 4.340 nan 0.000 0.310 173 R C -1.965 174.295 176.300 -0.067 0.000 0.955 173 R CA -1.244 54.827 56.100 -0.048 0.000 0.851 173 R CB 2.622 32.886 30.300 -0.060 0.000 1.161 173 R HN 0.629 8.900 8.270 0.003 0.000 0.446 174 V N 6.998 126.866 119.914 -0.077 0.000 2.461 174 V HA 0.189 nan 4.120 nan 0.000 0.275 174 V C 0.486 176.479 176.094 -0.168 0.000 1.047 174 V CA 0.078 62.314 62.300 -0.106 0.000 0.955 174 V CB 0.116 31.880 31.823 -0.097 0.000 0.988 174 V HN 0.704 8.854 8.190 -0.067 0.000 0.471 175 E N 6.521 126.603 120.200 -0.196 0.000 2.075 175 E HA 0.129 nan 4.350 nan 0.000 0.190 175 E C -0.144 176.087 176.600 -0.615 0.000 0.969 175 E CA 1.129 57.351 56.400 -0.295 0.000 0.815 175 E CB 1.176 30.783 29.700 -0.155 0.000 0.776 175 E HN 0.971 9.134 8.360 -0.147 0.109 0.457 176 c N -4.252 114.050 118.600 -0.497 0.000 3.275 176 c HA 0.202 nan 4.570 nan 0.000 0.340 176 c C -1.901 172.035 174.090 -0.256 0.000 1.366 176 c CA -2.128 53.841 56.329 -0.599 0.000 1.227 176 c CB 2.302 44.334 42.510 -0.798 0.000 1.512 176 c HN -0.663 7.385 8.230 -0.303 0.000 0.461 177 I N 2.492 122.975 120.570 -0.144 0.000 2.315 177 I HA 0.439 nan 4.170 nan 0.000 0.291 177 I C 0.241 176.294 176.117 -0.107 0.000 1.006 177 I CA -1.431 59.825 61.300 -0.073 0.000 1.265 177 I CB -0.456 37.536 38.000 -0.013 0.000 1.387 177 I HN 0.268 8.414 8.210 -0.107 0.000 0.475 178 G N 5.519 114.246 108.800 -0.121 0.000 2.328 178 G HA2 0.353 nan 3.960 nan 0.000 0.295 178 G HA3 0.353 nan 3.960 nan 0.000 0.295 178 G C -2.504 172.330 174.900 -0.111 0.000 1.413 178 G CA 0.263 45.212 45.100 -0.253 0.000 0.817 178 G HN -0.447 7.802 8.290 -0.067 0.000 0.546 179 W N -3.607 117.701 121.300 0.013 0.000 2.991 179 W HA 0.443 nan 4.660 nan 0.000 0.391 179 W C -1.958 174.584 176.519 0.039 0.000 1.054 179 W CA -2.406 54.951 57.345 0.020 0.000 1.856 179 W CB 0.746 30.210 29.460 0.007 0.000 1.132 179 W HN 0.148 7.758 8.180 -0.950 0.000 0.601 180 S N -0.664 115.138 115.700 0.170 0.000 2.535 180 S HA 0.311 nan 4.470 nan 0.000 0.272 180 S C -2.354 172.278 174.600 0.053 0.000 1.149 180 S CA 0.190 58.497 58.200 0.179 0.000 0.888 180 S CB 1.593 64.938 63.200 0.241 0.000 1.110 180 S HN -0.738 7.485 8.310 -0.049 0.058 0.463 181 S N 2.818 118.562 115.700 0.073 0.000 2.661 181 S HA 0.721 nan 4.470 nan 0.000 0.268 181 S C -2.816 171.777 174.600 -0.012 0.000 1.162 181 S CA -0.759 57.464 58.200 0.037 0.000 0.817 181 S CB 2.543 65.795 63.200 0.086 0.000 1.141 181 S HN 0.613 9.288 8.310 0.098 -0.306 0.477 182 T N -1.198 113.338 114.554 -0.030 0.000 2.830 182 T HA 0.435 nan 4.350 nan 0.000 0.322 182 T C -2.805 171.869 174.700 -0.044 0.000 1.501 182 T CA 0.009 62.038 62.100 -0.118 0.000 1.036 182 T CB 2.687 71.437 68.868 -0.197 0.000 1.379 182 T HN -0.082 8.153 8.240 -0.007 0.000 0.493 183 S N 0.923 116.585 115.700 -0.064 0.000 2.552 183 S HA 0.826 nan 4.470 nan 0.000 0.272 183 S C -2.098 172.489 174.600 -0.021 0.000 1.150 183 S CA -0.693 57.485 58.200 -0.037 0.000 0.849 183 S CB 2.155 65.313 63.200 -0.070 0.000 1.113 183 S HN 0.137 8.361 8.310 -0.143 0.000 0.458 184 c N 0.811 119.433 118.600 0.038 0.000 3.292 184 c HA 0.524 nan 4.570 nan 0.000 0.368 184 c C -2.372 171.828 174.090 0.183 0.000 1.141 184 c CA -1.444 54.964 56.329 0.131 0.000 1.194 184 c CB 2.922 45.514 42.510 0.138 0.000 1.533 184 c HN 0.710 8.963 8.230 0.038 0.000 0.532 185 H N 3.788 122.977 119.070 0.199 0.000 2.472 185 H HA 0.428 nan 4.556 nan 0.000 0.335 185 H C -1.037 174.498 175.328 0.344 0.000 1.136 185 H CA 0.657 56.821 56.048 0.194 0.000 1.264 185 H CB 2.898 32.696 29.762 0.060 0.000 1.486 185 H HN 0.572 9.110 8.280 0.431 0.000 0.517 186 D N 0.622 121.264 120.400 0.404 0.000 2.433 186 D HA 0.114 nan 4.640 nan 0.000 0.211 186 D C 0.148 176.871 176.300 0.706 0.000 1.114 186 D CA -0.980 53.343 54.000 0.537 0.000 0.837 186 D CB 1.830 42.887 40.800 0.428 0.000 0.984 186 D HN 0.203 8.566 8.370 -0.012 0.000 0.505 187 G N -0.337 108.977 108.800 0.857 0.000 2.436 187 G HA2 -0.397 nan 3.960 nan 0.000 0.204 187 G HA3 -0.397 nan 3.960 nan 0.000 0.204 187 G C -0.038 175.123 174.900 0.436 0.000 1.026 187 G CA 0.709 46.201 45.100 0.654 0.000 0.658 187 G HN -0.092 8.940 8.290 1.236 0.000 0.499 188 K N 0.999 121.594 120.400 0.324 0.000 2.167 188 K HA 0.178 nan 4.320 nan 0.000 0.214 188 K C -0.298 176.309 176.600 0.011 0.000 1.024 188 K CA 1.204 57.559 56.287 0.113 0.000 0.951 188 K CB 1.316 33.790 32.500 -0.042 0.000 0.907 188 K HN 0.066 8.743 8.250 0.402 -0.186 0.459 189 T N -1.442 112.964 114.554 -0.247 0.000 2.742 189 T HA 0.260 nan 4.350 nan 0.000 0.282 189 T C -2.105 172.075 174.700 -0.868 0.000 1.025 189 T CA -2.050 59.675 62.100 -0.626 0.000 1.020 189 T CB 2.201 70.738 68.868 -0.552 0.000 1.317 189 T HN -0.546 7.850 8.240 -0.036 -0.178 0.538 190 R N 0.802 120.901 120.500 -0.668 0.000 2.532 190 R HA 0.831 nan 4.340 nan 0.000 0.295 190 R C -1.574 174.621 176.300 -0.175 0.000 0.968 190 R CA -1.025 54.869 56.100 -0.343 0.000 0.916 190 R CB 1.998 32.208 30.300 -0.150 0.000 1.124 190 R HN 0.230 8.162 8.270 -0.563 0.000 0.463 191 M N 5.607 125.233 119.600 0.043 0.000 2.294 191 M HA 0.420 nan 4.480 nan 0.000 0.335 191 M C -2.436 173.902 176.300 0.063 0.000 1.079 191 M CA -0.924 54.471 55.300 0.158 0.000 0.982 191 M CB 2.942 35.668 32.600 0.210 0.000 1.651 191 M HN 0.755 9.076 8.290 0.053 0.000 0.437 192 S N 5.418 121.162 115.700 0.074 0.000 2.536 192 S HA 0.864 nan 4.470 nan 0.000 0.287 192 S C -1.933 172.687 174.600 0.032 0.000 1.101 192 S CA -0.565 57.643 58.200 0.015 0.000 0.950 192 S CB 2.971 66.143 63.200 -0.047 0.000 1.056 192 S HN 0.255 8.656 8.310 0.152 0.000 0.481 193 I N 2.265 122.829 120.570 -0.011 0.000 2.499 193 I HA 0.574 nan 4.170 nan 0.000 0.288 193 I C -1.791 174.322 176.117 -0.007 0.000 1.048 193 I CA -1.125 60.184 61.300 0.015 0.000 1.062 193 I CB 3.418 41.402 38.000 -0.027 0.000 1.238 193 I HN 0.395 8.590 8.210 -0.026 0.000 0.426 194 c N 6.673 125.272 118.600 -0.002 0.000 2.563 194 c HA 0.814 nan 4.570 nan 0.000 0.314 194 c C -1.517 172.496 174.090 -0.128 0.000 1.199 194 c CA -1.489 54.794 56.329 -0.075 0.000 1.564 194 c CB 3.005 45.450 42.510 -0.107 0.000 2.173 194 c HN 0.044 8.315 8.230 0.068 0.000 0.485 195 I N 2.754 123.152 120.570 -0.286 0.000 2.433 195 I HA 0.652 nan 4.170 nan 0.000 0.292 195 I C -1.900 173.588 176.117 -1.049 0.000 1.001 195 I CA -0.945 60.053 61.300 -0.505 0.000 1.119 195 I CB 1.738 39.463 38.000 -0.458 0.000 1.289 195 I HN 0.293 8.338 8.210 -0.274 0.000 0.438 196 S N 4.513 119.693 115.700 -0.868 0.000 2.651 196 S HA 0.568 nan 4.470 nan 0.000 0.279 196 S C -1.522 172.913 174.600 -0.274 0.000 1.148 196 S CA -1.395 56.277 58.200 -0.880 0.000 0.837 196 S CB 2.930 65.889 63.200 -0.401 0.000 1.138 196 S HN 0.427 8.417 8.310 -0.533 0.000 0.478 197 G N -1.767 107.134 108.800 0.167 0.000 2.371 197 G HA2 -0.195 nan 3.960 nan 0.000 0.663 197 G HA3 -0.195 nan 3.960 nan 0.000 0.663 197 G C -3.340 171.784 174.900 0.373 0.000 1.311 197 G CA -0.408 44.833 45.100 0.236 0.000 0.985 197 G HN -0.037 8.466 8.290 0.354 0.000 0.566 198 P HA 0.317 nan 4.420 nan 0.000 0.279 198 P C -1.175 176.169 177.300 0.073 0.000 1.276 198 P CA -1.735 61.417 63.100 0.087 0.000 0.801 198 P CB 0.867 32.590 31.700 0.039 0.000 1.127 199 N N -1.101 117.592 118.700 -0.010 0.000 2.216 199 N HA -0.180 nan 4.740 nan 0.000 0.183 199 N C 1.566 177.068 175.510 -0.015 0.000 1.017 199 N CA 2.397 55.427 53.050 -0.033 0.000 0.861 199 N CB -0.297 38.144 38.487 -0.078 0.000 0.986 199 N HN 0.333 8.691 8.380 -0.037 0.000 0.428 200 N N -2.067 116.626 118.700 -0.011 0.000 2.223 200 N HA -0.210 nan 4.740 nan 0.000 0.185 200 N C -0.851 174.655 175.510 -0.007 0.000 1.016 200 N CA 2.295 55.338 53.050 -0.012 0.000 0.863 200 N CB 0.096 38.578 38.487 -0.009 0.000 0.983 200 N HN 0.448 8.821 8.380 -0.012 0.000 0.429 201 N N -4.842 113.863 118.700 0.009 0.000 2.969 201 N HA 0.047 nan 4.740 nan 0.000 0.230 201 N C -2.250 173.273 175.510 0.023 0.000 1.397 201 N CA -0.935 52.118 53.050 0.005 0.000 0.762 201 N CB 0.483 38.969 38.487 -0.002 0.000 1.495 201 N HN -0.332 8.048 8.380 0.023 0.014 0.583 202 A N 1.498 124.339 122.820 0.035 0.000 2.249 202 A HA 0.491 nan 4.320 nan 0.000 0.281 202 A C -1.158 176.393 177.584 -0.055 0.000 1.127 202 A CA -0.774 51.290 52.037 0.045 0.000 0.833 202 A CB 1.446 20.543 19.000 0.161 0.000 1.140 202 A HN 0.227 8.393 8.150 0.027 0.000 0.502 203 S N -4.601 111.033 115.700 -0.111 0.000 2.542 203 S HA 0.426 nan 4.470 nan 0.000 0.276 203 S C -1.964 172.548 174.600 -0.146 0.000 1.148 203 S CA -0.297 57.831 58.200 -0.120 0.000 0.886 203 S CB 2.852 66.007 63.200 -0.076 0.000 1.109 203 S HN 0.144 8.362 8.310 -0.153 0.000 0.458 204 A N 0.925 123.669 122.820 -0.128 0.000 2.305 204 A HA 0.799 nan 4.320 nan 0.000 0.322 204 A C -2.691 174.868 177.584 -0.041 0.000 1.187 204 A CA -1.741 50.246 52.037 -0.082 0.000 0.825 204 A CB 2.025 20.996 19.000 -0.049 0.000 1.164 204 A HN 0.889 8.954 8.150 -0.142 0.000 0.498 205 V N 3.311 123.236 119.914 0.019 0.000 2.540 205 V HA 0.789 nan 4.120 nan 0.000 0.302 205 V C -2.275 173.904 176.094 0.142 0.000 1.035 205 V CA -2.398 59.932 62.300 0.050 0.000 0.873 205 V CB 3.131 34.991 31.823 0.062 0.000 0.992 205 V HN -0.064 8.145 8.190 0.032 0.000 0.428 206 I N 9.189 129.790 120.570 0.053 0.000 2.359 206 I HA 0.557 nan 4.170 nan 0.000 0.294 206 I C -1.434 174.747 176.117 0.107 0.000 0.987 206 I CA -1.293 60.048 61.300 0.068 0.000 1.225 206 I CB 1.639 39.582 38.000 -0.095 0.000 1.366 206 I HN 0.942 9.025 8.210 -0.015 0.119 0.466 207 W N 7.001 128.292 121.300 -0.015 0.000 2.639 207 W HA 0.572 nan 4.660 nan 0.000 0.347 207 W C -1.688 174.899 176.519 0.114 0.000 1.067 207 W CA -1.296 56.069 57.345 0.033 0.000 1.218 207 W CB 2.976 32.441 29.460 0.008 0.000 1.393 207 W HN 0.620 9.048 8.180 0.413 0.000 0.557 208 Y N 1.458 121.870 120.300 0.186 0.000 2.442 208 Y HA 0.023 nan 4.550 nan 0.000 0.330 208 Y C -1.058 174.900 175.900 0.096 0.000 1.100 208 Y CA -0.062 58.100 58.100 0.104 0.000 1.034 208 Y CB 3.524 42.021 38.460 0.060 0.000 1.285 208 Y HN 0.735 9.210 8.280 0.326 0.000 0.440 209 N N 7.962 126.445 118.700 -0.362 0.000 2.725 209 N HA -0.479 nan 4.740 nan 0.000 0.249 209 N C -0.637 174.875 175.510 0.004 0.000 1.103 209 N CA 1.344 54.266 53.050 -0.213 0.000 0.707 209 N CB -0.571 37.833 38.487 -0.139 0.000 1.043 209 N HN 0.542 8.543 8.380 -0.632 0.000 0.553 210 R N -8.528 112.032 120.500 0.099 0.000 3.875 210 R HA -0.418 nan 4.340 nan 0.000 0.321 210 R C -0.943 175.592 176.300 0.391 0.000 1.196 210 R CA 1.642 57.895 56.100 0.254 0.000 0.868 210 R CB -1.841 28.536 30.300 0.128 0.000 1.333 210 R HN 0.395 8.705 8.270 0.055 -0.007 0.522 211 R N -1.718 118.942 120.500 0.266 0.000 2.686 211 R HA 0.452 nan 4.340 nan 0.000 0.286 211 R C -2.296 173.831 176.300 -0.289 0.000 0.969 211 R CA -3.373 52.725 56.100 -0.004 0.000 0.898 211 R CB 2.349 32.648 30.300 -0.002 0.000 1.183 211 R HN -0.505 7.776 8.270 0.241 0.134 0.456 212 P HA 0.153 nan 4.420 nan 0.000 0.279 212 P C -1.316 175.737 177.300 -0.412 0.000 1.318 212 P CA 0.702 63.205 63.100 -0.994 0.000 0.819 212 P CB 0.018 31.002 31.700 -1.192 0.000 0.927 213 V N 5.185 124.957 119.914 -0.236 0.000 2.521 213 V HA 0.151 nan 4.120 nan 0.000 0.239 213 V C 0.430 176.479 176.094 -0.076 0.000 1.053 213 V CA 1.633 63.873 62.300 -0.101 0.000 1.073 213 V CB 0.925 32.742 31.823 -0.011 0.000 0.746 213 V HN 0.471 8.531 8.190 -0.218 0.000 0.476 214 T N 1.817 116.336 114.554 -0.058 0.000 2.908 214 T HA 0.375 nan 4.350 nan 0.000 0.290 214 T C -2.273 172.409 174.700 -0.031 0.000 1.034 214 T CA -0.412 61.679 62.100 -0.015 0.000 1.010 214 T CB 2.633 71.537 68.868 0.060 0.000 1.068 214 T HN -0.369 7.834 8.240 -0.062 0.000 0.481 215 E N 1.428 121.617 120.200 -0.019 0.000 2.317 215 E HA 0.837 nan 4.350 nan 0.000 0.270 215 E C -1.145 175.438 176.600 -0.029 0.000 0.885 215 E CA -1.018 55.363 56.400 -0.033 0.000 0.760 215 E CB 3.311 32.987 29.700 -0.040 0.000 1.227 215 E HN 0.222 8.580 8.360 -0.004 0.000 0.434 216 I N 3.107 123.642 120.570 -0.058 0.000 2.548 216 I HA 0.172 nan 4.170 nan 0.000 0.287 216 I C -1.748 174.328 176.117 -0.068 0.000 1.103 216 I CA -0.798 60.458 61.300 -0.074 0.000 1.049 216 I CB 3.440 41.327 38.000 -0.189 0.000 1.232 216 I HN 0.845 9.016 8.210 -0.066 0.000 0.429 217 N N 6.620 125.306 118.700 -0.023 0.000 2.493 217 N HA 0.329 nan 4.740 nan 0.000 0.275 217 N C -0.399 175.107 175.510 -0.007 0.000 1.186 217 N CA -0.070 52.967 53.050 -0.022 0.000 0.978 217 N CB 1.603 40.090 38.487 -0.000 0.000 1.184 217 N HN 0.141 8.520 8.380 -0.002 0.000 0.487 218 T N 1.715 116.229 114.554 -0.067 0.000 2.934 218 T HA -0.078 nan 4.350 nan 0.000 0.306 218 T C 0.499 175.198 174.700 -0.002 0.000 1.042 218 T CA 1.034 63.042 62.100 -0.154 0.000 1.145 218 T CB 0.538 69.319 68.868 -0.145 0.000 0.982 218 T HN -0.291 7.911 8.240 -0.062 0.000 0.544 219 W N 4.065 125.312 121.300 -0.089 0.000 2.630 219 W HA 0.261 nan 4.660 nan 0.000 0.275 219 W C -0.609 175.882 176.519 -0.047 0.000 1.192 219 W CA -0.008 57.288 57.345 -0.082 0.000 1.410 219 W CB 0.353 29.734 29.460 -0.132 0.000 1.075 219 W HN 0.040 8.074 8.180 -0.537 -0.176 0.581 220 A N -2.044 120.769 122.820 -0.011 0.000 2.465 220 A HA 0.186 nan 4.320 nan 0.000 0.255 220 A C -0.297 177.256 177.584 -0.051 0.000 1.274 220 A CA -0.816 51.232 52.037 0.019 0.000 0.920 220 A CB 0.763 19.791 19.000 0.046 0.000 1.033 220 A HN -0.703 7.448 8.150 -0.416 -0.251 0.516 221 R N -2.864 117.587 120.500 -0.082 0.000 3.405 221 R HA -0.366 nan 4.340 nan 0.000 0.258 221 R C -1.136 175.125 176.300 -0.065 0.000 1.030 221 R CA 1.061 57.123 56.100 -0.065 0.000 0.691 221 R CB -2.658 27.627 30.300 -0.025 0.000 1.093 221 R HN 0.133 8.273 8.270 -0.089 0.076 0.448 222 N N -1.428 117.214 118.700 -0.096 0.000 2.701 222 N HA 0.134 nan 4.740 nan 0.000 0.258 222 N C -1.773 173.687 175.510 -0.083 0.000 1.262 222 N CA -0.255 52.750 53.050 -0.075 0.000 0.780 222 N CB 1.906 40.356 38.487 -0.062 0.000 1.380 222 N HN -0.626 7.884 8.380 -0.146 -0.218 0.548 223 I N 1.100 121.638 120.570 -0.052 0.000 6.382 223 I HA -0.528 nan 4.170 nan 0.000 0.126 223 I C -1.722 174.400 176.117 0.007 0.000 1.458 223 I CA 0.615 61.915 61.300 0.001 0.000 2.495 223 I CB -1.272 36.696 38.000 -0.054 0.000 2.764 223 I HN -0.285 7.900 8.210 -0.043 0.000 0.289 224 L N 6.751 127.970 121.223 -0.006 0.000 2.410 224 L HA 0.059 nan 4.340 nan 0.000 0.273 224 L C -1.111 175.813 176.870 0.091 0.000 1.144 224 L CA 0.212 54.968 54.840 -0.140 0.000 0.863 224 L CB -0.115 41.771 42.059 -0.288 0.000 1.140 224 L HN -0.078 8.189 8.230 0.061 0.000 0.463 225 R N 3.097 123.654 120.500 0.096 0.000 2.817 225 R HA 0.638 nan 4.340 nan 0.000 0.268 225 R C -2.085 174.306 176.300 0.151 0.000 1.027 225 R CA -1.973 54.232 56.100 0.176 0.000 0.928 225 R CB 3.208 33.608 30.300 0.167 0.000 1.228 225 R HN 0.405 8.688 8.270 0.022 0.000 0.469 226 T N -2.193 112.405 114.554 0.074 0.000 2.591 226 T HA 0.442 nan 4.350 nan 0.000 0.274 226 T C -0.386 174.270 174.700 -0.074 0.000 0.945 226 T CA -1.629 60.420 62.100 -0.086 0.000 1.087 226 T CB 1.907 70.617 68.868 -0.263 0.000 1.416 226 T HN -0.217 8.089 8.240 0.109 0.000 0.514 227 Q N 0.417 120.124 119.800 -0.155 0.000 2.112 227 Q HA -0.308 nan 4.340 nan 0.000 0.206 227 Q C 1.211 177.163 176.000 -0.081 0.000 0.987 227 Q CA 3.197 58.925 55.803 -0.125 0.000 0.858 227 Q CB 0.496 29.127 28.738 -0.178 0.000 0.905 227 Q HN 0.481 8.600 8.270 -0.251 0.000 0.420 228 E N -6.538 113.613 120.200 -0.082 0.000 3.763 228 E HA -0.373 nan 4.350 nan 0.000 0.319 228 E C -2.166 174.328 176.600 -0.177 0.000 0.804 228 E CA 1.206 57.610 56.400 0.006 0.000 1.196 228 E CB -0.982 28.817 29.700 0.164 0.000 1.607 228 E HN 0.203 8.497 8.360 -0.110 0.000 0.431 229 S N -6.440 108.952 115.700 -0.514 0.000 2.643 229 S HA 0.269 nan 4.470 nan 0.000 0.270 229 S C -2.086 172.006 174.600 -0.847 0.000 1.166 229 S CA -2.112 55.581 58.200 -0.846 0.000 0.815 229 S CB 2.850 65.957 63.200 -0.156 0.000 1.139 229 S HN -0.794 7.212 8.310 -0.392 0.068 0.472 230 E N -2.105 117.738 120.200 -0.594 0.000 2.390 230 E HA 0.242 nan 4.350 nan 0.000 0.261 230 E C -0.022 176.526 176.600 -0.087 0.000 1.076 230 E CA -0.529 55.724 56.400 -0.245 0.000 0.905 230 E CB 0.759 30.453 29.700 -0.009 0.000 0.984 230 E HN 0.198 8.311 8.360 -0.412 0.000 0.427 231 c N -0.578 117.997 118.600 -0.041 0.000 2.365 231 c HA 0.702 nan 4.570 nan 0.000 0.374 231 c C -0.147 173.981 174.090 0.063 0.000 1.318 231 c CA -1.879 54.449 56.329 -0.002 0.000 2.239 231 c CB 1.148 43.658 42.510 -0.000 0.000 2.144 231 c HN -0.405 7.796 8.230 -0.049 0.000 0.581 232 V N -0.352 119.586 119.914 0.041 0.000 2.876 232 V HA 0.280 nan 4.120 nan 0.000 0.312 232 V C -1.065 175.033 176.094 0.007 0.000 1.085 232 V CA -1.095 61.206 62.300 0.002 0.000 0.945 232 V CB 2.951 34.745 31.823 -0.048 0.000 1.017 232 V HN 0.353 8.557 8.190 0.023 0.000 0.428 233 c N 3.546 122.136 118.600 -0.016 0.000 2.667 233 c HA 0.675 nan 4.570 nan 0.000 0.323 233 c C -1.668 172.439 174.090 0.027 0.000 1.214 233 c CA -2.180 54.171 56.329 0.037 0.000 1.721 233 c CB 2.489 45.051 42.510 0.087 0.000 2.275 233 c HN 0.172 8.343 8.230 -0.098 0.000 0.491 234 H N 3.274 122.314 119.070 -0.049 0.000 3.108 234 H HA 0.099 nan 4.556 nan 0.000 0.329 234 H C -0.728 174.571 175.328 -0.048 0.000 0.978 234 H CA -0.110 55.910 56.048 -0.046 0.000 1.413 234 H CB 2.431 32.171 29.762 -0.037 0.000 1.670 234 H HN 0.687 9.015 8.280 0.081 0.000 0.512 235 N N 8.530 127.013 118.700 -0.362 0.000 2.725 235 N HA -0.513 nan 4.740 nan 0.000 0.251 235 N C -0.880 174.348 175.510 -0.470 0.000 1.031 235 N CA 0.814 53.708 53.050 -0.259 0.000 0.720 235 N CB -0.716 37.608 38.487 -0.272 0.000 0.930 235 N HN 0.998 9.111 8.380 -0.327 0.070 0.543 236 G N -5.955 102.422 108.800 -0.705 0.000 2.268 236 G HA2 -0.504 nan 3.960 nan 0.000 0.240 236 G HA3 -0.504 nan 3.960 nan 0.000 0.240 236 G C -1.442 173.197 174.900 -0.434 0.000 1.010 236 G CA 0.367 44.752 45.100 -1.191 0.000 0.618 236 G HN 0.159 8.244 8.290 -0.342 0.000 0.516 237 V N 1.549 121.345 119.914 -0.197 0.000 2.407 237 V HA 0.295 nan 4.120 nan 0.000 0.278 237 V C -1.163 174.980 176.094 0.083 0.000 1.037 237 V CA -0.716 61.579 62.300 -0.009 0.000 0.900 237 V CB 0.349 32.196 31.823 0.038 0.000 0.983 237 V HN -0.806 7.203 8.190 -0.188 0.068 0.459 238 c N 7.148 125.844 118.600 0.161 0.000 2.534 238 c HA 0.525 nan 4.570 nan 0.000 0.309 238 c C -1.873 172.358 174.090 0.235 0.000 1.072 238 c CA -2.828 53.609 56.329 0.180 0.000 1.441 238 c CB -0.432 42.184 42.510 0.176 0.000 1.906 238 c HN 0.698 9.049 8.230 0.201 0.000 0.429 239 P HA 0.179 nan 4.420 nan 0.000 0.271 239 P C -1.914 175.403 177.300 0.028 0.000 1.218 239 P CA -0.320 62.761 63.100 -0.030 0.000 0.780 239 P CB 0.532 32.148 31.700 -0.139 0.000 0.901 240 V N 0.592 120.531 119.914 0.042 0.000 2.808 240 V HA 0.378 nan 4.120 nan 0.000 0.308 240 V C -1.178 174.857 176.094 -0.099 0.000 1.099 240 V CA -0.733 61.561 62.300 -0.011 0.000 0.920 240 V CB 3.879 35.766 31.823 0.108 0.000 1.014 240 V HN 0.349 8.528 8.190 -0.018 0.000 0.425 241 V N 4.276 124.054 119.914 -0.226 0.000 2.394 241 V HA 0.744 nan 4.120 nan 0.000 0.282 241 V C -0.826 175.141 176.094 -0.211 0.000 1.031 241 V CA -1.113 61.113 62.300 -0.125 0.000 0.881 241 V CB 0.118 31.882 31.823 -0.098 0.000 0.982 241 V HN -0.140 8.076 8.190 -0.261 -0.182 0.451 242 F N 7.248 127.300 119.950 0.170 0.000 2.556 242 F HA 0.705 nan 4.527 nan 0.000 0.327 242 F C -1.145 174.779 175.800 0.206 0.000 1.059 242 F CA -2.066 56.051 58.000 0.195 0.000 0.953 242 F CB 4.215 43.434 39.000 0.367 0.000 1.227 242 F HN 0.238 8.840 8.300 0.502 0.000 0.478 243 T N 2.227 116.960 114.554 0.299 0.000 2.912 243 T HA 0.377 nan 4.350 nan 0.000 0.299 243 T C -2.508 172.163 174.700 -0.048 0.000 1.052 243 T CA -0.211 61.980 62.100 0.152 0.000 0.996 243 T CB 2.798 71.696 68.868 0.050 0.000 1.070 243 T HN 0.267 8.663 8.240 0.261 0.000 0.465 244 D N 3.224 123.548 120.400 -0.127 0.000 2.613 244 D HA 0.609 nan 4.640 nan 0.000 0.230 244 D C -1.295 174.910 176.300 -0.158 0.000 1.365 244 D CA -0.616 53.167 54.000 -0.363 0.000 0.976 244 D CB 2.703 42.827 40.800 -1.126 0.000 1.415 244 D HN -0.240 8.152 8.370 0.036 0.000 0.589 245 G N 3.915 112.652 108.800 -0.105 0.000 2.359 245 G HA2 -0.147 nan 3.960 nan 0.000 0.303 245 G HA3 -0.147 nan 3.960 nan 0.000 0.303 245 G C -2.229 172.656 174.900 -0.026 0.000 1.293 245 G CA -0.294 44.775 45.100 -0.050 0.000 0.964 245 G HN 0.283 8.510 8.290 -0.106 0.000 0.531 246 S N -0.665 115.020 115.700 -0.025 0.000 2.553 246 S HA -0.193 nan 4.470 nan 0.000 0.293 246 S C 0.888 175.537 174.600 0.082 0.000 1.296 246 S CA 0.624 58.812 58.200 -0.018 0.000 1.046 246 S CB 0.368 63.518 63.200 -0.084 0.000 0.810 246 S HN 0.428 8.716 8.310 -0.037 0.000 0.505 247 A N 4.427 127.277 122.820 0.051 0.000 2.288 247 A HA 0.293 nan 4.320 nan 0.000 0.216 247 A C -0.035 177.494 177.584 -0.092 0.000 1.199 247 A CA 0.523 52.615 52.037 0.092 0.000 0.891 247 A CB 0.814 19.850 19.000 0.060 0.000 0.923 247 A HN 0.664 8.810 8.150 -0.006 0.000 0.500 248 T N -5.304 109.156 114.554 -0.157 0.000 3.380 248 T HA 0.329 nan 4.350 nan 0.000 0.289 248 T C -0.762 173.613 174.700 -0.542 0.000 1.012 248 T CA -1.674 60.296 62.100 -0.217 0.000 0.944 248 T CB -0.044 68.780 68.868 -0.073 0.000 1.172 248 T HN -0.550 7.615 8.240 -0.126 0.000 0.502 249 G N 0.326 108.641 108.800 -0.808 0.000 2.430 249 G HA2 0.211 nan 3.960 nan 0.000 0.300 249 G HA3 0.211 nan 3.960 nan 0.000 0.300 249 G C -3.431 170.951 174.900 -0.862 0.000 1.330 249 G CA -0.171 44.157 45.100 -1.288 0.000 0.813 249 G HN -0.885 7.049 8.290 -0.492 0.061 0.487 250 P HA -0.130 nan 4.420 nan 0.000 0.261 250 P C -1.674 175.569 177.300 -0.095 0.000 1.173 250 P CA 0.833 63.772 63.100 -0.269 0.000 0.760 250 P CB 0.083 31.687 31.700 -0.160 0.000 0.783 251 A N 4.088 126.892 122.820 -0.027 0.000 2.548 251 A HA 0.530 nan 4.320 nan 0.000 0.262 251 A C -1.403 176.218 177.584 0.062 0.000 1.271 251 A CA -1.815 50.215 52.037 -0.012 0.000 0.839 251 A CB 3.098 22.047 19.000 -0.085 0.000 1.381 251 A HN 0.217 8.367 8.150 0.000 0.000 0.468 252 E N -0.874 119.404 120.200 0.131 0.000 2.437 252 E HA 0.225 nan 4.350 nan 0.000 0.238 252 E C -1.240 175.583 176.600 0.372 0.000 0.969 252 E CA -1.179 55.381 56.400 0.267 0.000 0.759 252 E CB 1.442 31.391 29.700 0.415 0.000 1.283 252 E HN -0.032 8.390 8.360 0.102 0.000 0.416 253 T N 5.755 120.446 114.554 0.229 0.000 2.909 253 T HA 0.511 nan 4.350 nan 0.000 0.286 253 T C -1.109 173.714 174.700 0.205 0.000 1.002 253 T CA 0.148 62.387 62.100 0.232 0.000 1.074 253 T CB 0.936 69.872 68.868 0.113 0.000 0.984 253 T HN 0.379 8.715 8.240 0.160 0.000 0.495 254 R N 1.149 121.791 120.500 0.237 0.000 2.604 254 R HA 0.643 nan 4.340 nan 0.000 0.270 254 R C -1.809 174.590 176.300 0.165 0.000 1.052 254 R CA -0.495 55.682 56.100 0.128 0.000 0.902 254 R CB 4.442 34.660 30.300 -0.136 0.000 1.233 254 R HN 0.161 8.637 8.270 0.343 0.000 0.455 255 I N 2.545 123.111 120.570 -0.007 0.000 2.321 255 I HA 0.399 nan 4.170 nan 0.000 0.291 255 I C -1.504 174.458 176.117 -0.259 0.000 0.998 255 I CA -0.897 60.307 61.300 -0.160 0.000 1.227 255 I CB 0.829 38.572 38.000 -0.428 0.000 1.368 255 I HN 0.719 8.925 8.210 -0.006 0.000 0.466 256 Y N 6.857 126.999 120.300 -0.264 0.000 2.361 256 Y HA 0.379 nan 4.550 nan 0.000 0.332 256 Y C -1.010 174.428 175.900 -0.769 0.000 1.101 256 Y CA -1.224 56.627 58.100 -0.415 0.000 1.137 256 Y CB 3.018 41.252 38.460 -0.377 0.000 1.207 256 Y HN 0.584 8.973 8.280 0.182 0.000 0.463 257 Y N 0.250 120.353 120.300 -0.328 0.000 2.345 257 Y HA 0.225 nan 4.550 nan 0.000 0.331 257 Y C -1.448 174.268 175.900 -0.307 0.000 0.959 257 Y CA -1.731 56.239 58.100 -0.217 0.000 1.204 257 Y CB 0.747 39.140 38.460 -0.112 0.000 1.135 257 Y HN 0.513 8.648 8.280 -0.242 0.000 0.477 258 F N 2.922 122.990 119.950 0.195 0.000 2.507 258 F HA 0.667 nan 4.527 nan 0.000 0.327 258 F C -1.285 174.533 175.800 0.029 0.000 1.068 258 F CA -1.420 56.648 58.000 0.113 0.000 0.965 258 F CB 3.139 42.195 39.000 0.093 0.000 1.192 258 F HN -0.171 8.319 8.300 0.316 0.000 0.476 259 K N 0.451 120.944 120.400 0.154 0.000 2.687 259 K HA 0.227 nan 4.320 nan 0.000 0.249 259 K C -0.680 175.859 176.600 -0.100 0.000 0.994 259 K CA -0.937 55.340 56.287 -0.016 0.000 0.913 259 K CB 1.466 33.945 32.500 -0.034 0.000 1.202 259 K HN 0.262 8.624 8.250 0.187 0.000 0.460 260 E N 7.390 127.416 120.200 -0.289 0.000 2.513 260 E HA -0.343 nan 4.350 nan 0.000 0.257 260 E C -0.562 175.634 176.600 -0.674 0.000 1.098 260 E CA 0.923 56.864 56.400 -0.764 0.000 0.752 260 E CB -1.137 28.363 29.700 -0.333 0.000 1.324 260 E HN 1.098 9.321 8.360 -0.229 0.000 0.403 261 G N -7.333 101.233 108.800 -0.391 0.000 2.205 261 G HA2 -0.564 nan 3.960 nan 0.000 0.261 261 G HA3 -0.564 nan 3.960 nan 0.000 0.261 261 G C -0.684 174.251 174.900 0.058 0.000 0.980 261 G CA 0.210 45.234 45.100 -0.126 0.000 0.632 261 G HN 0.298 8.392 8.290 -0.293 0.020 0.533 262 K N 0.967 121.412 120.400 0.075 0.000 2.130 262 K HA 0.274 nan 4.320 nan 0.000 0.268 262 K C -0.778 175.959 176.600 0.227 0.000 0.983 262 K CA -1.927 54.438 56.287 0.130 0.000 0.893 262 K CB 1.228 33.761 32.500 0.055 0.000 1.066 262 K HN -0.619 7.442 8.250 -0.008 0.184 0.450 263 I N 3.774 124.479 120.570 0.226 0.000 2.505 263 I HA -0.088 nan 4.170 nan 0.000 0.287 263 I C 0.299 176.471 176.117 0.091 0.000 1.104 263 I CA 1.138 62.538 61.300 0.166 0.000 1.387 263 I CB -0.373 37.755 38.000 0.213 0.000 1.404 263 I HN 0.397 8.724 8.210 0.196 0.000 0.528 264 L N 8.576 129.831 121.223 0.053 0.000 2.168 264 L HA -0.022 nan 4.340 nan 0.000 0.203 264 L C -0.144 176.726 176.870 -0.001 0.000 1.078 264 L CA 1.739 56.594 54.840 0.026 0.000 0.780 264 L CB 0.821 42.894 42.059 0.023 0.000 0.939 264 L HN 0.930 9.179 8.230 0.031 0.000 0.451 265 K N -3.888 116.528 120.400 0.027 0.000 2.735 265 K HA 0.163 nan 4.320 nan 0.000 0.295 265 K C -2.663 173.965 176.600 0.047 0.000 1.052 265 K CA -0.464 55.812 56.287 -0.018 0.000 0.853 265 K CB 2.813 35.264 32.500 -0.082 0.000 1.535 265 K HN -0.622 7.658 8.250 0.050 0.000 0.383 266 W N -0.863 120.296 121.300 -0.236 0.000 3.419 266 W HA 0.588 nan 4.660 nan 0.000 0.298 266 W C -2.459 173.873 176.519 -0.312 0.000 1.260 266 W CA -0.839 56.190 57.345 -0.527 0.000 1.199 266 W CB 2.643 31.267 29.460 -1.393 0.000 1.349 266 W HN 0.083 8.040 8.180 -0.373 0.000 0.557 267 E N -0.765 119.482 120.200 0.079 0.000 2.390 267 E HA 0.558 nan 4.350 nan 0.000 0.277 267 E C -2.850 173.900 176.600 0.250 0.000 0.939 267 E CA -3.398 52.982 56.400 -0.033 0.000 0.769 267 E CB 2.314 32.029 29.700 0.025 0.000 1.251 267 E HN 0.368 8.804 8.360 0.127 0.000 0.450 268 P HA 0.079 nan 4.420 nan 0.000 0.274 268 P C -0.952 176.491 177.300 0.239 0.000 1.246 268 P CA -0.625 62.620 63.100 0.242 0.000 0.795 268 P CB 0.727 32.547 31.700 0.201 0.000 1.006 269 L N 0.245 121.590 121.223 0.204 0.000 2.483 269 L HA -0.062 nan 4.340 nan 0.000 0.276 269 L C -0.947 176.084 176.870 0.268 0.000 1.213 269 L CA 0.374 55.377 54.840 0.272 0.000 0.843 269 L CB 0.712 42.869 42.059 0.164 0.000 1.107 269 L HN -0.075 8.256 8.230 0.167 0.000 0.487 270 A N 3.356 126.365 122.820 0.314 0.000 2.532 270 A HA 0.458 nan 4.320 nan 0.000 0.290 270 A C -2.056 175.540 177.584 0.021 0.000 1.143 270 A CA -0.783 51.271 52.037 0.029 0.000 0.728 270 A CB 2.844 21.709 19.000 -0.224 0.000 1.317 270 A HN 0.007 8.522 8.150 0.608 0.000 0.414 271 G N -1.843 106.950 108.800 -0.012 0.000 2.582 271 G HA2 -0.231 nan 3.960 nan 0.000 0.222 271 G HA3 -0.231 nan 3.960 nan 0.000 0.222 271 G C -0.438 174.484 174.900 0.037 0.000 1.311 271 G CA -0.127 44.975 45.100 0.003 0.000 0.915 271 G HN -0.175 8.102 8.290 -0.021 0.000 0.528 272 T N -2.571 112.009 114.554 0.044 0.000 3.122 272 T HA 0.088 nan 4.350 nan 0.000 0.250 272 T C 0.582 175.353 174.700 0.117 0.000 1.067 272 T CA -0.683 61.470 62.100 0.089 0.000 0.966 272 T CB 0.061 68.997 68.868 0.113 0.000 1.002 272 T HN 0.157 8.414 8.240 0.028 0.000 0.542 273 A N 1.641 124.463 122.820 0.004 0.000 2.409 273 A HA 0.030 nan 4.320 nan 0.000 0.267 273 A C -0.123 177.526 177.584 0.108 0.000 1.127 273 A CA 0.004 51.972 52.037 -0.115 0.000 0.795 273 A CB 0.518 19.365 19.000 -0.256 0.000 1.061 273 A HN -0.521 7.576 8.150 -0.010 0.047 0.502 274 K N 2.136 122.691 120.400 0.259 0.000 2.314 274 K HA -0.092 nan 4.320 nan 0.000 0.198 274 K C 0.006 176.899 176.600 0.488 0.000 1.045 274 K CA 0.901 57.401 56.287 0.354 0.000 0.988 274 K CB 0.832 33.511 32.500 0.298 0.000 0.783 274 K HN -0.190 8.287 8.250 0.378 0.000 0.484 275 H N -3.069 116.182 119.070 0.302 0.000 2.947 275 H HA 0.220 nan 4.556 nan 0.000 0.354 275 H C -1.763 173.661 175.328 0.161 0.000 1.085 275 H CA -0.563 55.656 56.048 0.285 0.000 1.253 275 H CB 2.490 32.501 29.762 0.415 0.000 1.757 275 H HN -0.498 7.997 8.280 0.358 0.000 0.523 276 I N 4.797 125.314 120.570 -0.088 0.000 2.509 276 I HA 0.228 nan 4.170 nan 0.000 0.293 276 I C -1.550 174.555 176.117 -0.020 0.000 1.020 276 I CA -1.605 59.686 61.300 -0.015 0.000 1.088 276 I CB 3.080 41.069 38.000 -0.020 0.000 1.267 276 I HN 0.425 8.431 8.210 -0.341 0.000 0.430 277 E N 3.843 124.071 120.200 0.046 0.000 2.378 277 E HA 0.088 nan 4.350 nan 0.000 0.283 277 E C -1.924 174.692 176.600 0.027 0.000 0.979 277 E CA -0.398 56.036 56.400 0.057 0.000 0.795 277 E CB 3.578 33.357 29.700 0.133 0.000 1.221 277 E HN 0.317 8.705 8.360 0.046 0.000 0.428 278 E N -0.020 120.187 120.200 0.011 0.000 2.246 278 E HA -0.440 nan 4.350 nan 0.000 0.173 278 E C -1.321 175.257 176.600 -0.037 0.000 1.532 278 E CA 0.524 56.912 56.400 -0.021 0.000 0.672 278 E CB -1.614 28.056 29.700 -0.050 0.000 1.078 278 E HN 0.517 8.891 8.360 0.023 0.000 0.338 279 c N -0.320 118.254 118.600 -0.044 0.000 2.644 279 c HA 0.073 nan 4.570 nan 0.000 0.417 279 c C 0.181 174.249 174.090 -0.036 0.000 1.304 279 c CA 0.440 56.743 56.329 -0.042 0.000 2.035 279 c CB 0.199 42.673 42.510 -0.059 0.000 2.673 279 c HN 0.128 8.326 8.230 -0.053 0.000 0.602 280 S N 3.208 118.907 115.700 -0.002 0.000 2.498 280 S HA 0.445 nan 4.470 nan 0.000 0.317 280 S C -1.817 172.806 174.600 0.038 0.000 1.090 280 S CA 0.031 58.252 58.200 0.035 0.000 1.089 280 S CB 1.914 65.177 63.200 0.105 0.000 0.997 280 S HN 0.203 8.515 8.310 0.003 0.000 0.470 281 c N 5.511 124.132 118.600 0.034 0.000 2.614 281 c HA 0.966 nan 4.570 nan 0.000 0.320 281 c C -1.446 172.721 174.090 0.128 0.000 1.200 281 c CA -1.456 54.878 56.329 0.010 0.000 1.700 281 c CB 2.728 45.215 42.510 -0.038 0.000 2.275 281 c HN 0.699 8.952 8.230 0.037 0.000 0.492 282 Y N -1.324 118.996 120.300 0.033 0.000 2.670 282 Y HA 0.531 nan 4.550 nan 0.000 0.334 282 Y C -2.788 173.179 175.900 0.110 0.000 1.185 282 Y CA -2.011 56.160 58.100 0.117 0.000 1.053 282 Y CB 1.747 40.271 38.460 0.108 0.000 1.298 282 Y HN 0.482 8.565 8.280 -0.328 0.000 0.459 283 G N -1.921 107.081 108.800 0.336 0.000 2.718 283 G HA2 0.559 nan 3.960 nan 0.000 0.295 283 G HA3 0.559 nan 3.960 nan 0.000 0.295 283 G C -2.540 172.544 174.900 0.307 0.000 1.421 283 G CA -0.127 45.057 45.100 0.141 0.000 0.902 283 G HN -0.471 8.175 8.290 0.592 0.000 0.501 284 E N 0.931 121.303 120.200 0.286 0.000 2.381 284 E HA 0.266 nan 4.350 nan 0.000 0.286 284 E C -0.573 176.158 176.600 0.219 0.000 0.960 284 E CA -1.320 55.332 56.400 0.419 0.000 0.793 284 E CB 2.488 32.492 29.700 0.507 0.000 1.225 284 E HN -0.147 8.312 8.360 0.164 0.000 0.420 285 R N 2.116 122.730 120.500 0.190 0.000 3.336 285 R HA -0.475 nan 4.340 nan 0.000 0.260 285 R C -0.445 175.850 176.300 -0.007 0.000 1.032 285 R CA 1.059 57.208 56.100 0.082 0.000 0.693 285 R CB -2.344 27.995 30.300 0.065 0.000 1.134 285 R HN 0.490 8.924 8.270 0.274 0.000 0.433 286 A N -5.571 117.192 122.820 -0.095 0.000 2.860 286 A HA -0.489 nan 4.320 nan 0.000 0.267 286 A C -1.799 175.636 177.584 -0.249 0.000 1.421 286 A CA 1.239 53.052 52.037 -0.374 0.000 0.831 286 A CB -0.763 18.022 19.000 -0.359 0.000 1.041 286 A HN 0.010 8.155 8.150 -0.008 0.000 0.623 287 E N -3.443 116.682 120.200 -0.125 0.000 2.340 287 E HA 0.582 nan 4.350 nan 0.000 0.273 287 E C -2.310 174.236 176.600 -0.090 0.000 0.891 287 E CA -1.633 54.716 56.400 -0.086 0.000 0.757 287 E CB 3.401 33.075 29.700 -0.043 0.000 1.231 287 E HN -0.881 7.406 8.360 -0.069 0.031 0.439 288 I N 4.098 124.607 120.570 -0.102 0.000 2.436 288 I HA 0.506 nan 4.170 nan 0.000 0.289 288 I C -1.561 174.428 176.117 -0.213 0.000 1.010 288 I CA -1.266 59.940 61.300 -0.156 0.000 1.098 288 I CB 2.540 40.483 38.000 -0.094 0.000 1.266 288 I HN 0.654 8.820 8.210 -0.074 0.000 0.434 289 T N 9.043 123.343 114.554 -0.423 0.000 2.792 289 T HA 0.583 nan 4.350 nan 0.000 0.280 289 T C -1.598 172.879 174.700 -0.372 0.000 0.990 289 T CA -0.707 61.150 62.100 -0.405 0.000 0.960 289 T CB 1.119 69.686 68.868 -0.501 0.000 0.939 289 T HN 0.212 8.073 8.240 -0.633 0.000 0.439 290 c N 7.146 125.641 118.600 -0.175 0.000 2.396 290 c HA 0.735 nan 4.570 nan 0.000 0.321 290 c C -0.987 173.074 174.090 -0.049 0.000 1.233 290 c CA -1.018 55.253 56.329 -0.097 0.000 1.440 290 c CB 1.870 44.331 42.510 -0.082 0.000 2.110 290 c HN 0.931 9.080 8.230 -0.135 0.000 0.473 291 T N 6.233 120.784 114.554 -0.005 0.000 2.767 291 T HA 0.602 nan 4.350 nan 0.000 0.284 291 T C -0.771 173.929 174.700 0.000 0.000 0.973 291 T CA 0.196 62.297 62.100 0.002 0.000 0.996 291 T CB 0.574 69.454 68.868 0.021 0.000 0.927 291 T HN 0.252 8.506 8.240 0.023 0.000 0.456 292 c N 6.099 124.692 118.600 -0.012 0.000 3.156 292 c HA 0.976 nan 4.570 nan 0.000 0.376 292 c C -1.546 172.552 174.090 0.015 0.000 2.688 292 c CA -2.229 54.097 56.329 -0.006 0.000 1.735 292 c CB 3.470 45.972 42.510 -0.014 0.000 2.823 292 c HN 0.807 9.024 8.230 -0.021 0.000 0.483 293 R N 0.660 121.182 120.500 0.038 0.000 2.513 293 R HA 0.291 nan 4.340 nan 0.000 0.301 293 R C -2.201 174.199 176.300 0.167 0.000 0.968 293 R CA -0.759 55.389 56.100 0.080 0.000 0.872 293 R CB 2.847 33.177 30.300 0.050 0.000 1.177 293 R HN 0.414 8.703 8.270 0.033 0.000 0.444 294 D N 7.027 127.548 120.400 0.202 0.000 2.443 294 D HA 0.067 nan 4.640 nan 0.000 0.221 294 D C -1.002 175.427 176.300 0.215 0.000 1.097 294 D CA -0.875 53.303 54.000 0.298 0.000 0.865 294 D CB 0.377 41.367 40.800 0.316 0.000 1.034 294 D HN 0.366 8.835 8.370 0.165 0.000 0.511 295 N N 5.597 124.419 118.700 0.205 0.000 2.446 295 N HA -0.078 nan 4.740 nan 0.000 0.179 295 N C 0.676 176.177 175.510 -0.015 0.000 1.054 295 N CA 1.975 55.065 53.050 0.066 0.000 0.905 295 N CB 1.082 39.629 38.487 0.100 0.000 0.973 295 N HN -0.293 8.352 8.380 0.443 0.000 0.448 296 W N 0.143 121.199 121.300 -0.406 0.000 2.418 296 W HA -0.230 nan 4.660 nan 0.000 0.319 296 W C -1.251 175.201 176.519 -0.113 0.000 1.183 296 W CA 1.518 58.673 57.345 -0.316 0.000 1.327 296 W CB 1.223 30.456 29.460 -0.377 0.000 1.163 296 W HN -0.615 7.547 8.180 -0.145 -0.069 0.479 297 Q N -5.967 113.808 119.800 -0.042 0.000 2.386 297 Q HA 0.285 nan 4.340 nan 0.000 0.274 297 Q C -1.379 174.562 176.000 -0.099 0.000 1.011 297 Q CA -0.976 54.728 55.803 -0.166 0.000 0.867 297 Q CB 3.866 32.341 28.738 -0.438 0.000 1.409 297 Q HN -0.321 8.256 8.270 0.021 -0.294 0.395 298 G N 1.844 110.609 108.800 -0.058 0.000 3.220 298 G HA2 -0.182 nan 3.960 nan 0.000 0.636 298 G HA3 -0.182 nan 3.960 nan 0.000 0.636 298 G C -1.342 173.594 174.900 0.060 0.000 1.226 298 G CA -0.023 45.068 45.100 -0.016 0.000 1.177 298 G HN -0.144 8.115 8.290 -0.052 0.000 0.527 299 S N 2.055 117.802 115.700 0.078 0.000 2.528 299 S HA -0.053 nan 4.470 nan 0.000 0.219 299 S C -0.198 174.434 174.600 0.052 0.000 0.985 299 S CA 1.512 59.755 58.200 0.072 0.000 0.914 299 S CB 0.737 63.987 63.200 0.083 0.000 0.776 299 S HN 0.169 8.542 8.310 0.104 0.000 0.526 300 N N 0.890 119.630 118.700 0.068 0.000 2.463 300 N HA -0.078 nan 4.740 nan 0.000 0.270 300 N C -1.451 174.164 175.510 0.176 0.000 1.205 300 N CA -0.834 52.257 53.050 0.068 0.000 0.974 300 N CB 0.911 39.422 38.487 0.041 0.000 1.197 300 N HN -0.709 7.664 8.380 0.076 0.053 0.504 301 R N -2.432 118.171 120.500 0.172 0.000 2.532 301 R HA 0.427 nan 4.340 nan 0.000 0.295 301 R C -2.254 174.131 176.300 0.141 0.000 0.968 301 R CA -2.999 53.197 56.100 0.160 0.000 0.916 301 R CB 1.236 31.567 30.300 0.051 0.000 1.124 301 R HN 0.350 8.689 8.270 0.115 0.000 0.463 302 P HA 0.274 nan 4.420 nan 0.000 0.274 302 P C -1.710 175.511 177.300 -0.132 0.000 1.231 302 P CA -0.061 62.870 63.100 -0.283 0.000 0.790 302 P CB 0.342 31.892 31.700 -0.251 0.000 0.951 303 V N 0.469 120.296 119.914 -0.144 0.000 2.841 303 V HA 0.747 nan 4.120 nan 0.000 0.310 303 V C -1.333 174.727 176.094 -0.056 0.000 1.090 303 V CA -0.824 61.436 62.300 -0.067 0.000 0.930 303 V CB 3.615 35.421 31.823 -0.029 0.000 1.014 303 V HN 0.540 8.595 8.190 -0.226 0.000 0.425 304 I N 3.632 124.178 120.570 -0.039 0.000 2.468 304 I HA 0.513 nan 4.170 nan 0.000 0.285 304 I C -1.567 174.539 176.117 -0.018 0.000 1.039 304 I CA -0.820 60.475 61.300 -0.008 0.000 1.074 304 I CB 2.687 40.671 38.000 -0.026 0.000 1.228 304 I HN 0.865 9.045 8.210 -0.048 0.000 0.436 305 R N 6.427 126.936 120.500 0.015 0.000 2.294 305 R HA 0.736 nan 4.340 nan 0.000 0.319 305 R C -1.544 174.783 176.300 0.045 0.000 0.984 305 R CA -1.833 54.265 56.100 -0.003 0.000 0.861 305 R CB 1.418 31.717 30.300 -0.002 0.000 1.104 305 R HN 0.009 8.306 8.270 0.046 0.000 0.451 306 I N 3.578 124.160 120.570 0.021 0.000 2.603 306 I HA 0.337 nan 4.170 nan 0.000 0.300 306 I C -1.826 174.314 176.117 0.038 0.000 1.017 306 I CA -1.215 60.130 61.300 0.074 0.000 1.098 306 I CB 3.091 41.135 38.000 0.073 0.000 1.279 306 I HN 0.950 9.026 8.210 -0.027 0.117 0.437 307 D N 5.538 125.973 120.400 0.057 0.000 2.460 307 D HA 0.526 nan 4.640 nan 0.000 0.232 307 D C -1.233 175.069 176.300 0.004 0.000 1.079 307 D CA -3.545 50.453 54.000 -0.003 0.000 0.864 307 D CB 1.549 42.338 40.800 -0.020 0.000 1.048 307 D HN 0.069 8.502 8.370 0.106 0.000 0.523 308 P HA -0.131 nan 4.420 nan 0.000 0.222 308 P C -0.150 177.152 177.300 0.003 0.000 1.147 308 P CA 1.793 64.916 63.100 0.037 0.000 0.790 308 P CB 0.142 31.867 31.700 0.041 0.000 0.780 309 V N -1.016 118.881 119.914 -0.029 0.000 2.379 309 V HA -0.199 nan 4.120 nan 0.000 0.243 309 V C 1.639 177.689 176.094 -0.074 0.000 1.035 309 V CA 2.690 64.979 62.300 -0.018 0.000 1.035 309 V CB -0.640 31.184 31.823 0.001 0.000 0.673 309 V HN -0.260 8.070 8.190 -0.064 -0.177 0.457 310 A N -3.040 119.727 122.820 -0.088 0.000 2.169 310 A HA 0.003 nan 4.320 nan 0.000 0.212 310 A C -0.007 177.456 177.584 -0.202 0.000 1.153 310 A CA 0.441 52.408 52.037 -0.117 0.000 0.756 310 A CB 0.419 19.368 19.000 -0.085 0.000 0.813 310 A HN -0.380 8.092 8.150 -0.071 -0.364 0.471 311 M N -4.192 115.246 119.600 -0.269 0.000 2.450 311 M HA -0.457 nan 4.480 nan 0.000 0.192 311 M C -1.644 174.464 176.300 -0.321 0.000 0.753 311 M CA 0.464 55.400 55.300 -0.606 0.000 0.532 311 M CB -2.961 29.090 32.600 -0.914 0.000 1.263 311 M HN -0.223 7.922 8.290 -0.183 0.035 0.885 312 T N -6.485 108.046 114.554 -0.037 0.000 2.812 312 T HA 0.518 nan 4.350 nan 0.000 0.294 312 T C -2.462 172.365 174.700 0.211 0.000 1.159 312 T CA -1.971 60.175 62.100 0.076 0.000 1.008 312 T CB 3.345 72.195 68.868 -0.029 0.000 1.289 312 T HN -0.564 7.671 8.240 -0.009 0.000 0.514 313 H N -3.887 115.208 119.070 0.041 0.000 2.902 313 H HA 0.758 nan 4.556 nan 0.000 0.297 313 H C -2.055 173.280 175.328 0.011 0.000 1.406 313 H CA -0.751 55.317 56.048 0.033 0.000 1.134 313 H CB 1.272 31.067 29.762 0.054 0.000 1.833 313 H HN 0.023 8.250 8.280 -0.088 0.000 0.527 314 T N -2.730 111.817 114.554 -0.012 0.000 2.821 314 T HA 0.334 nan 4.350 nan 0.000 0.306 314 T C -2.293 172.457 174.700 0.083 0.000 1.313 314 T CA -0.615 61.454 62.100 -0.052 0.000 1.012 314 T CB 2.251 71.095 68.868 -0.040 0.000 1.298 314 T HN 0.096 8.444 8.240 0.181 0.000 0.502 315 S N -0.577 115.146 115.700 0.038 0.000 2.651 315 S HA 0.983 nan 4.470 nan 0.000 0.279 315 S C -1.717 172.866 174.600 -0.029 0.000 1.148 315 S CA -1.410 56.797 58.200 0.013 0.000 0.837 315 S CB 2.249 65.463 63.200 0.023 0.000 1.138 315 S HN 0.165 8.478 8.310 0.004 0.000 0.478 316 Q N -2.909 116.834 119.800 -0.096 0.000 2.890 316 Q HA 0.548 nan 4.340 nan 0.000 0.332 316 Q C -2.619 173.262 176.000 -0.198 0.000 0.784 316 Q CA 0.143 55.906 55.803 -0.068 0.000 0.880 316 Q CB 1.717 30.473 28.738 0.030 0.000 1.367 316 Q HN 0.164 8.347 8.270 -0.145 0.000 0.491 317 Y N -3.349 116.970 120.300 0.031 0.000 2.587 317 Y HA 0.614 nan 4.550 nan 0.000 0.337 317 Y C 0.026 175.937 175.900 0.018 0.000 1.065 317 Y CA -1.638 56.478 58.100 0.027 0.000 1.126 317 Y CB 3.857 42.335 38.460 0.030 0.000 1.279 317 Y HN 0.138 8.574 8.280 0.260 0.000 0.489 318 I N 0.968 121.651 120.570 0.188 0.000 2.436 318 I HA -0.274 nan 4.170 nan 0.000 0.289 318 I C -0.114 176.050 176.117 0.079 0.000 1.083 318 I CA 0.725 62.081 61.300 0.094 0.000 1.372 318 I CB -0.279 37.752 38.000 0.052 0.000 1.408 318 I HN -0.058 8.285 8.210 0.223 0.000 0.516 319 c N 7.936 126.569 118.600 0.056 0.000 2.413 319 c HA -0.282 nan 4.570 nan 0.000 0.276 319 c C 0.787 174.869 174.090 -0.012 0.000 1.236 319 c CA 1.304 57.650 56.329 0.028 0.000 1.735 319 c CB -0.772 41.752 42.510 0.023 0.000 2.031 319 c HN 0.339 8.603 8.230 0.057 0.000 0.474 320 S N 0.028 115.715 115.700 -0.023 0.000 2.574 320 S HA -0.171 nan 4.470 nan 0.000 0.302 320 S C -0.396 174.145 174.600 -0.099 0.000 1.270 320 S CA 0.572 58.739 58.200 -0.055 0.000 1.040 320 S CB 1.052 64.219 63.200 -0.055 0.000 0.767 320 S HN -0.342 7.963 8.310 -0.008 0.000 0.494 321 P HA 0.054 nan 4.420 nan 0.000 0.245 321 P C -1.320 175.866 177.300 -0.190 0.000 1.206 321 P CA 0.451 63.436 63.100 -0.191 0.000 0.781 321 P CB 0.407 32.016 31.700 -0.153 0.000 0.994 322 V N 2.266 122.096 119.914 -0.141 0.000 2.326 322 V HA -0.108 nan 4.120 nan 0.000 0.249 322 V C -0.312 175.702 176.094 -0.132 0.000 1.114 322 V CA 0.338 62.561 62.300 -0.128 0.000 1.028 322 V CB -2.046 29.711 31.823 -0.110 0.000 1.170 322 V HN -0.725 7.331 8.190 -0.120 0.062 0.494 323 L N 7.488 128.622 121.223 -0.148 0.000 2.456 323 L HA 0.207 nan 4.340 nan 0.000 0.272 323 L C 1.203 178.015 176.870 -0.097 0.000 1.189 323 L CA 0.274 55.039 54.840 -0.126 0.000 0.846 323 L CB 0.483 42.463 42.059 -0.132 0.000 1.111 323 L HN -0.603 7.747 8.230 -0.158 -0.216 0.475 324 T N -2.852 111.656 114.554 -0.076 0.000 3.144 324 T HA 0.183 nan 4.350 nan 0.000 0.290 324 T C -0.194 174.477 174.700 -0.048 0.000 0.966 324 T CA -0.644 61.404 62.100 -0.085 0.000 0.907 324 T CB 0.507 69.300 68.868 -0.124 0.000 1.152 324 T HN 0.296 8.502 8.240 -0.057 0.000 0.532 325 D N 2.305 122.697 120.400 -0.013 0.000 2.451 325 D HA 0.206 nan 4.640 nan 0.000 0.259 325 D C -2.251 174.065 176.300 0.027 0.000 1.201 325 D CA -1.519 52.492 54.000 0.017 0.000 1.028 325 D CB 2.657 43.482 40.800 0.042 0.000 1.095 325 D HN -0.600 7.763 8.370 -0.011 0.000 0.539 326 N N -1.519 117.212 118.700 0.051 0.000 2.455 326 N HA 0.199 nan 4.740 nan 0.000 0.285 326 N C -2.582 172.973 175.510 0.075 0.000 1.080 326 N CA -2.334 50.754 53.050 0.063 0.000 0.932 326 N CB 2.746 41.283 38.487 0.083 0.000 1.610 326 N HN 0.024 8.440 8.380 0.060 0.000 0.493 327 P HA 0.404 nan 4.420 nan 0.000 0.274 327 P C -1.727 175.600 177.300 0.044 0.000 1.256 327 P CA -0.208 62.925 63.100 0.055 0.000 0.795 327 P CB 1.112 32.844 31.700 0.052 0.000 1.038 328 R N -4.105 116.417 120.500 0.036 0.000 2.712 328 R HA 0.462 nan 4.340 nan 0.000 0.272 328 R C -2.867 173.451 176.300 0.031 0.000 1.032 328 R CA -1.664 54.456 56.100 0.034 0.000 0.874 328 R CB 0.734 31.047 30.300 0.020 0.000 1.256 328 R HN 0.410 8.702 8.270 0.035 0.000 0.468 329 P HA 0.178 nan 4.420 nan 0.000 0.317 329 P C -1.727 175.584 177.300 0.019 0.000 1.307 329 P CA -0.903 62.222 63.100 0.042 0.000 0.749 329 P CB 0.919 32.667 31.700 0.081 0.000 1.377 330 N N 0.005 118.714 118.700 0.015 0.000 2.493 330 N HA 0.009 nan 4.740 nan 0.000 0.275 330 N C -0.773 174.710 175.510 -0.044 0.000 1.186 330 N CA 0.155 53.197 53.050 -0.013 0.000 0.978 330 N CB 0.774 39.256 38.487 -0.009 0.000 1.184 330 N HN 0.004 8.402 8.380 0.030 0.000 0.487 331 D N 0.729 121.087 120.400 -0.071 0.000 2.425 331 D HA 0.149 nan 4.640 nan 0.000 0.247 331 D C -1.185 175.055 176.300 -0.100 0.000 1.147 331 D CA -0.974 52.958 54.000 -0.114 0.000 0.879 331 D CB 0.469 41.208 40.800 -0.101 0.000 1.179 331 D HN -0.061 8.275 8.370 -0.057 0.000 0.456 332 P HA 0.265 nan 4.420 nan 0.000 0.314 332 P C 0.299 177.550 177.300 -0.081 0.000 1.306 332 P CA -1.177 61.871 63.100 -0.088 0.000 0.782 332 P CB 2.992 34.637 31.700 -0.091 0.000 1.337 333 T N 0.023 114.549 114.554 -0.046 0.000 3.009 333 T HA 0.009 nan 4.350 nan 0.000 0.258 333 T C -0.392 174.281 174.700 -0.045 0.000 1.063 333 T CA 2.139 64.215 62.100 -0.040 0.000 1.139 333 T CB 0.400 69.255 68.868 -0.021 0.000 0.890 333 T HN 0.392 8.619 8.240 -0.023 0.000 0.471 334 V N -6.329 113.563 119.914 -0.037 0.000 2.914 334 V HA 0.566 nan 4.120 nan 0.000 0.314 334 V C -1.409 174.655 176.094 -0.050 0.000 1.084 334 V CA -3.265 59.017 62.300 -0.031 0.000 0.963 334 V CB 3.217 35.040 31.823 -0.000 0.000 1.025 334 V HN -0.888 7.287 8.190 -0.024 0.000 0.432 335 G N 1.207 109.977 108.800 -0.050 0.000 3.016 335 G HA2 0.501 nan 3.960 nan 0.000 0.270 335 G HA3 0.501 nan 3.960 nan 0.000 0.270 335 G C -2.122 172.793 174.900 0.024 0.000 1.352 335 G CA -1.463 43.599 45.100 -0.064 0.000 1.060 335 G HN 0.296 8.463 8.290 -0.036 0.101 0.538 336 K N -1.218 119.207 120.400 0.041 0.000 2.323 336 K HA 0.313 nan 4.320 nan 0.000 0.259 336 K C -0.724 175.891 176.600 0.026 0.000 0.947 336 K CA -1.179 55.128 56.287 0.033 0.000 0.819 336 K CB 1.652 34.163 32.500 0.018 0.000 1.109 336 K HN 0.108 8.367 8.250 0.014 0.000 0.429 337 c N 2.926 121.553 118.600 0.045 0.000 2.519 337 c HA 0.032 nan 4.570 nan 0.000 0.281 337 c C 0.366 174.558 174.090 0.169 0.000 1.331 337 c CA 1.298 57.681 56.329 0.091 0.000 1.725 337 c CB 0.347 42.895 42.510 0.063 0.000 2.079 337 c HN 0.764 9.013 8.230 0.032 0.000 0.496 338 N N -3.480 115.299 118.700 0.132 0.000 2.365 338 N HA 0.168 nan 4.740 nan 0.000 0.257 338 N C -1.966 173.634 175.510 0.149 0.000 1.287 338 N CA 0.357 53.536 53.050 0.216 0.000 0.882 338 N CB 1.406 39.967 38.487 0.123 0.000 1.250 338 N HN -0.122 8.296 8.380 0.063 0.000 0.507 339 D N -1.952 118.377 120.400 -0.118 0.000 2.803 339 D HA 0.209 nan 4.640 nan 0.000 0.218 339 D C -2.673 173.168 176.300 -0.766 0.000 1.245 339 D CA -2.757 51.057 54.000 -0.310 0.000 0.821 339 D CB 2.682 43.384 40.800 -0.164 0.000 1.626 339 D HN -0.561 7.684 8.370 -0.208 0.000 0.487 340 P HA -0.059 nan 4.420 nan 0.000 0.271 340 P C -1.502 175.584 177.300 -0.356 0.000 1.226 340 P CA -0.290 62.410 63.100 -0.667 0.000 0.765 340 P CB 0.487 31.962 31.700 -0.374 0.000 0.835 341 Y N 6.200 126.301 120.300 -0.331 0.000 2.496 341 Y HA -0.015 nan 4.550 nan 0.000 0.334 341 Y C -1.195 174.609 175.900 -0.159 0.000 1.080 341 Y CA -1.239 56.740 58.100 -0.200 0.000 1.355 341 Y CB 0.961 39.334 38.460 -0.146 0.000 1.193 341 Y HN 0.356 8.946 8.280 -0.153 -0.402 0.523 342 P HA 0.206 nan 4.420 nan 0.000 0.277 342 P C -1.193 175.986 177.300 -0.202 0.000 1.240 342 P CA -0.500 62.412 63.100 -0.313 0.000 0.798 342 P CB 0.814 32.310 31.700 -0.340 0.000 0.979 343 G N 1.619 110.364 108.800 -0.092 0.000 4.018 343 G HA2 -0.170 nan 3.960 nan 0.000 0.195 343 G HA3 -0.170 nan 3.960 nan 0.000 0.195 343 G C -1.240 173.657 174.900 -0.006 0.000 1.019 343 G CA 0.619 45.705 45.100 -0.023 0.000 0.871 343 G HN 0.405 8.638 8.290 -0.095 0.000 0.339 344 N N 1.311 120.012 118.700 0.002 0.000 2.242 344 N HA 0.280 nan 4.740 nan 0.000 0.292 344 N C -2.849 172.667 175.510 0.009 0.000 1.125 344 N CA -0.153 52.904 53.050 0.012 0.000 0.783 344 N CB 2.892 41.396 38.487 0.028 0.000 1.558 344 N HN 0.042 8.422 8.380 0.000 0.000 0.472 345 N N 0.454 119.166 118.700 0.020 0.000 2.457 345 N HA 0.329 nan 4.740 nan 0.000 0.290 345 N C -0.865 174.677 175.510 0.053 0.000 1.232 345 N CA -0.809 52.264 53.050 0.038 0.000 0.852 345 N CB 1.852 40.367 38.487 0.048 0.000 1.313 345 N HN 0.071 8.464 8.380 0.022 0.000 0.522 346 N N -2.344 116.400 118.700 0.073 0.000 2.707 346 N HA -0.590 nan 4.740 nan 0.000 0.253 346 N C -1.615 173.925 175.510 0.051 0.000 0.998 346 N CA 1.202 54.287 53.050 0.058 0.000 0.751 346 N CB -0.517 37.999 38.487 0.048 0.000 0.920 346 N HN 0.172 8.614 8.380 0.103 0.000 0.539 347 N N -3.169 115.566 118.700 0.058 0.000 2.935 347 N HA 0.125 nan 4.740 nan 0.000 0.248 347 N C -2.419 173.135 175.510 0.074 0.000 1.276 347 N CA -0.448 52.641 53.050 0.065 0.000 0.906 347 N CB 2.753 41.275 38.487 0.059 0.000 1.564 347 N HN -0.525 7.885 8.380 0.060 0.006 0.500 348 G N -1.828 107.025 108.800 0.087 0.000 2.494 348 G HA2 0.257 nan 3.960 nan 0.000 0.308 348 G HA3 0.257 nan 3.960 nan 0.000 0.308 348 G C -3.335 171.626 174.900 0.102 0.000 1.263 348 G CA 0.021 45.172 45.100 0.086 0.000 0.840 348 G HN -0.310 8.038 8.290 0.096 0.000 0.479 349 V N -1.075 118.880 119.914 0.067 0.000 3.098 349 V HA 0.229 nan 4.120 nan 0.000 0.294 349 V C -2.491 173.528 176.094 -0.125 0.000 1.351 349 V CA -1.405 60.922 62.300 0.046 0.000 0.999 349 V CB 3.193 35.097 31.823 0.135 0.000 1.104 349 V HN -0.256 8.063 8.190 0.045 -0.102 0.438 350 K N 6.875 126.985 120.400 -0.484 0.000 2.368 350 K HA 0.056 nan 4.320 nan 0.000 0.282 350 K C -1.211 175.293 176.600 -0.160 0.000 1.035 350 K CA 1.021 57.036 56.287 -0.453 0.000 0.973 350 K CB 0.921 32.885 32.500 -0.892 0.000 0.957 350 K HN 0.361 8.057 8.250 -0.923 0.000 0.474 351 G N 1.824 110.602 108.800 -0.037 0.000 2.827 351 G HA2 0.328 nan 3.960 nan 0.000 0.296 351 G HA3 0.328 nan 3.960 nan 0.000 0.296 351 G C -2.931 172.050 174.900 0.134 0.000 1.362 351 G CA -1.165 43.974 45.100 0.065 0.000 0.809 351 G HN -0.116 8.147 8.290 -0.045 0.000 0.522 352 F N -6.550 113.370 119.950 -0.050 0.000 3.052 352 F HA 0.454 nan 4.527 nan 0.000 0.323 352 F C -2.815 172.950 175.800 -0.059 0.000 1.178 352 F CA -1.794 56.166 58.000 -0.067 0.000 0.892 352 F CB 2.579 41.520 39.000 -0.099 0.000 1.416 352 F HN -0.013 8.072 8.300 -0.359 0.000 0.488 353 S N -2.339 113.258 115.700 -0.172 0.000 2.597 353 S HA 0.153 nan 4.470 nan 0.000 0.274 353 S C -1.994 172.613 174.600 0.012 0.000 1.132 353 S CA 0.078 58.178 58.200 -0.166 0.000 0.835 353 S CB 2.539 65.664 63.200 -0.125 0.000 1.092 353 S HN -0.211 8.193 8.310 0.156 0.000 0.457 354 Y N 0.396 120.812 120.300 0.194 0.000 2.402 354 Y HA 0.174 nan 4.550 nan 0.000 0.332 354 Y C -1.206 174.824 175.900 0.217 0.000 0.960 354 Y CA -0.909 57.270 58.100 0.131 0.000 1.228 354 Y CB 1.660 40.155 38.460 0.057 0.000 1.120 354 Y HN 0.148 8.642 8.280 0.356 0.000 0.491 355 L N 5.648 127.102 121.223 0.385 0.000 2.259 355 L HA 0.182 nan 4.340 nan 0.000 0.288 355 L C -1.063 175.979 176.870 0.286 0.000 1.051 355 L CA -0.146 54.866 54.840 0.285 0.000 0.824 355 L CB -0.113 42.078 42.059 0.219 0.000 1.206 355 L HN -0.023 8.511 8.230 0.507 0.000 0.429 356 D N 3.470 124.007 120.400 0.229 0.000 3.220 356 D HA 0.033 nan 4.640 nan 0.000 0.309 356 D C 0.096 176.477 176.300 0.135 0.000 1.276 356 D CA -0.643 53.472 54.000 0.192 0.000 0.736 356 D CB 0.651 41.578 40.800 0.211 0.000 1.304 356 D HN -0.034 8.464 8.370 0.214 0.000 0.582 357 G N 1.335 110.199 108.800 0.107 0.000 2.602 357 G HA2 -0.429 nan 3.960 nan 0.000 0.310 357 G HA3 -0.429 nan 3.960 nan 0.000 0.310 357 G C 0.484 175.421 174.900 0.061 0.000 1.183 357 G CA 1.499 46.644 45.100 0.073 0.000 0.979 357 G HN -0.212 8.145 8.290 0.110 0.000 0.545 358 V N 4.772 124.719 119.914 0.054 0.000 2.667 358 V HA -0.140 nan 4.120 nan 0.000 0.252 358 V C 1.804 177.932 176.094 0.057 0.000 1.065 358 V CA 2.627 64.949 62.300 0.037 0.000 1.083 358 V CB -0.158 31.687 31.823 0.036 0.000 0.692 358 V HN 0.387 8.610 8.190 0.056 0.000 0.468 359 N N -0.915 117.850 118.700 0.108 0.000 2.843 359 N HA 0.016 nan 4.740 nan 0.000 0.284 359 N C -1.321 174.361 175.510 0.287 0.000 1.274 359 N CA -0.270 52.895 53.050 0.192 0.000 1.045 359 N CB -0.528 38.050 38.487 0.151 0.000 1.370 359 N HN -0.403 8.004 8.380 0.101 0.033 0.525 360 T N 2.786 117.454 114.554 0.190 0.000 2.795 360 T HA 0.307 nan 4.350 nan 0.000 0.282 360 T C -1.895 172.885 174.700 0.133 0.000 0.980 360 T CA 0.307 62.535 62.100 0.213 0.000 1.012 360 T CB 1.352 70.277 68.868 0.096 0.000 0.936 360 T HN -0.641 7.543 8.240 0.072 0.098 0.457 361 W N 4.331 125.723 121.300 0.153 0.000 2.900 361 W HA 0.587 nan 4.660 nan 0.000 0.336 361 W C -1.641 174.892 176.519 0.024 0.000 1.064 361 W CA -1.144 56.285 57.345 0.140 0.000 1.237 361 W CB 2.744 32.391 29.460 0.311 0.000 1.391 361 W HN 0.603 9.091 8.180 0.513 0.000 0.468 362 L N 1.754 123.026 121.223 0.082 0.000 2.325 362 L HA 0.821 nan 4.340 nan 0.000 0.278 362 L C -0.854 175.870 176.870 -0.243 0.000 1.023 362 L CA -1.451 53.314 54.840 -0.125 0.000 0.811 362 L CB 1.535 43.516 42.059 -0.130 0.000 1.249 362 L HN 0.731 8.987 8.230 0.043 0.000 0.431 363 G N 0.092 108.590 108.800 -0.505 0.000 2.432 363 G HA2 0.874 nan 3.960 nan 0.000 0.331 363 G HA3 0.874 nan 3.960 nan 0.000 0.331 363 G C -2.530 172.035 174.900 -0.559 0.000 1.170 363 G CA -0.935 43.818 45.100 -0.579 0.000 0.943 363 G HN -0.206 7.710 8.290 -0.623 0.000 0.483 364 R N -1.593 118.422 120.500 -0.809 0.000 2.709 364 R HA 0.337 nan 4.340 nan 0.000 0.270 364 R C -1.031 174.900 176.300 -0.615 0.000 1.038 364 R CA -1.145 54.631 56.100 -0.539 0.000 0.872 364 R CB 1.880 32.003 30.300 -0.296 0.000 1.259 364 R HN 0.043 7.611 8.270 -1.169 0.000 0.473 365 T N -4.106 110.313 114.554 -0.226 0.000 2.813 365 T HA 0.283 nan 4.350 nan 0.000 0.297 365 T C 0.987 175.637 174.700 -0.084 0.000 1.036 365 T CA -0.674 61.390 62.100 -0.060 0.000 1.044 365 T CB 0.630 69.545 68.868 0.079 0.000 0.993 365 T HN 0.393 8.564 8.240 -0.115 0.000 0.535 366 I N 0.551 121.103 120.570 -0.030 0.000 2.339 366 I HA -0.111 nan 4.170 nan 0.000 0.245 366 I C 0.412 176.521 176.117 -0.013 0.000 1.096 366 I CA 2.099 63.381 61.300 -0.031 0.000 1.408 366 I CB 0.680 38.672 38.000 -0.014 0.000 1.092 366 I HN -0.183 8.036 8.210 0.015 0.000 0.423 367 S N 0.520 116.226 115.700 0.011 0.000 2.531 367 S HA -0.072 nan 4.470 nan 0.000 0.279 367 S C 1.303 175.919 174.600 0.026 0.000 1.305 367 S CA -0.289 57.924 58.200 0.020 0.000 1.058 367 S CB 0.924 64.149 63.200 0.042 0.000 0.899 367 S HN -0.790 7.535 8.310 0.025 0.000 0.493 368 I N 2.109 122.690 120.570 0.018 0.000 3.251 368 I HA 0.084 nan 4.170 nan 0.000 0.277 368 I C -0.356 175.782 176.117 0.035 0.000 1.268 368 I CA 1.750 63.061 61.300 0.018 0.000 1.449 368 I CB -0.035 37.969 38.000 0.007 0.000 1.083 368 I HN 0.412 8.629 8.210 0.013 0.000 0.464 369 A N -0.975 121.873 122.820 0.045 0.000 1.963 369 A HA 0.204 nan 4.320 nan 0.000 0.207 369 A C -0.363 177.269 177.584 0.080 0.000 1.243 369 A CA 1.094 53.164 52.037 0.055 0.000 0.728 369 A CB 1.137 20.167 19.000 0.050 0.000 0.895 369 A HN -0.428 7.693 8.150 0.043 0.055 0.467 370 L N -6.458 114.829 121.223 0.106 0.000 2.341 370 L HA 0.407 nan 4.340 nan 0.000 0.254 370 L C -0.604 176.381 176.870 0.191 0.000 1.040 370 L CA -1.488 53.444 54.840 0.154 0.000 0.837 370 L CB 2.253 44.437 42.059 0.208 0.000 1.425 370 L HN -0.711 7.577 8.230 0.096 0.000 0.414 371 R N 0.038 120.677 120.500 0.232 0.000 3.206 371 R HA -0.055 nan 4.340 nan 0.000 0.209 371 R C -0.898 175.629 176.300 0.377 0.000 1.632 371 R CA 0.609 56.869 56.100 0.268 0.000 1.234 371 R CB -2.262 28.178 30.300 0.234 0.000 1.270 371 R HN 0.542 8.932 8.270 0.201 0.000 0.665 372 S N -1.092 114.765 115.700 0.261 0.000 2.540 372 S HA 0.713 nan 4.470 nan 0.000 0.275 372 S C -0.948 173.715 174.600 0.105 0.000 1.123 372 S CA -1.233 57.071 58.200 0.174 0.000 0.907 372 S CB 3.050 66.228 63.200 -0.036 0.000 1.081 372 S HN -0.150 8.248 8.310 0.191 0.027 0.476 373 G N 2.695 111.556 108.800 0.101 0.000 2.787 373 G HA2 -0.364 nan 3.960 nan 0.000 0.685 373 G HA3 -0.364 nan 3.960 nan 0.000 0.685 373 G C -3.324 171.708 174.900 0.220 0.000 1.437 373 G CA -0.068 45.099 45.100 0.113 0.000 0.872 373 G HN 0.705 9.058 8.290 0.104 0.000 0.566 374 Y N 0.606 120.953 120.300 0.078 0.000 2.480 374 Y HA 0.487 nan 4.550 nan 0.000 0.329 374 Y C -2.888 173.059 175.900 0.078 0.000 1.127 374 Y CA -0.654 57.497 58.100 0.084 0.000 1.037 374 Y CB 4.159 42.697 38.460 0.130 0.000 1.320 374 Y HN -0.037 8.364 8.280 0.203 0.000 0.446 375 E N 2.314 122.309 120.200 -0.343 0.000 2.390 375 E HA 0.723 nan 4.350 nan 0.000 0.277 375 E C -2.275 174.189 176.600 -0.226 0.000 0.939 375 E CA -1.796 54.531 56.400 -0.121 0.000 0.769 375 E CB 4.197 33.852 29.700 -0.075 0.000 1.251 375 E HN 0.738 8.558 8.360 -0.900 0.000 0.450 376 M N -0.097 119.507 119.600 0.006 0.000 2.364 376 M HA 0.774 nan 4.480 nan 0.000 0.334 376 M C -1.516 174.923 176.300 0.230 0.000 1.107 376 M CA -1.623 53.731 55.300 0.090 0.000 0.988 376 M CB 3.032 35.735 32.600 0.171 0.000 1.673 376 M HN 0.702 9.063 8.290 0.119 0.000 0.441 377 L N 0.744 122.061 121.223 0.157 0.000 2.438 377 L HA 0.520 nan 4.340 nan 0.000 0.270 377 L C -2.130 174.538 176.870 -0.336 0.000 0.972 377 L CA -0.876 53.930 54.840 -0.057 0.000 0.831 377 L CB 3.548 45.547 42.059 -0.100 0.000 1.273 377 L HN 0.919 9.239 8.230 0.150 0.000 0.405 378 K N 4.796 124.743 120.400 -0.756 0.000 2.284 378 K HA 0.275 nan 4.320 nan 0.000 0.287 378 K C -1.808 174.512 176.600 -0.467 0.000 1.081 378 K CA 0.001 55.661 56.287 -1.045 0.000 0.910 378 K CB 0.780 32.511 32.500 -1.281 0.000 1.088 378 K HN 0.546 8.438 8.250 -0.597 0.000 0.478 379 V N 8.413 128.131 119.914 -0.326 0.000 2.327 379 V HA 0.292 nan 4.120 nan 0.000 0.272 379 V C -2.542 173.478 176.094 -0.124 0.000 1.019 379 V CA -3.688 58.505 62.300 -0.178 0.000 0.814 379 V CB 0.299 32.045 31.823 -0.127 0.000 1.040 379 V HN -0.006 7.975 8.190 -0.348 0.000 0.440 380 P HA -0.061 nan 4.420 nan 0.000 0.261 380 P C -0.905 176.379 177.300 -0.027 0.000 1.183 380 P CA 0.544 63.610 63.100 -0.056 0.000 0.761 380 P CB -0.005 31.666 31.700 -0.049 0.000 0.785 381 N N 1.100 119.800 118.700 -0.000 0.000 2.747 381 N HA -0.513 nan 4.740 nan 0.000 0.249 381 N C 0.817 176.332 175.510 0.008 0.000 1.107 381 N CA 1.443 54.501 53.050 0.012 0.000 0.707 381 N CB -1.195 37.297 38.487 0.009 0.000 1.054 381 N HN 0.384 8.685 8.380 0.011 0.086 0.555 382 A N -1.059 121.762 122.820 0.003 0.000 1.884 382 A HA -0.411 nan 4.320 nan 0.000 0.219 382 A C 1.219 178.811 177.584 0.012 0.000 1.197 382 A CA 3.564 55.599 52.037 -0.003 0.000 0.637 382 A CB -0.652 18.344 19.000 -0.007 0.000 0.827 382 A HN -0.633 7.495 8.150 0.004 0.024 0.450 383 L N -4.529 116.712 121.223 0.031 0.000 2.131 383 L HA -0.239 nan 4.340 nan 0.000 0.210 383 L C 1.555 178.447 176.870 0.037 0.000 1.092 383 L CA 2.522 57.386 54.840 0.040 0.000 0.759 383 L CB 0.173 42.263 42.059 0.052 0.000 0.903 383 L HN 0.091 8.344 8.230 0.039 0.000 0.435 384 T N -7.363 107.209 114.554 0.029 0.000 2.985 384 T HA 0.059 nan 4.350 nan 0.000 0.254 384 T C -0.007 174.702 174.700 0.016 0.000 1.021 384 T CA -0.121 61.994 62.100 0.025 0.000 0.957 384 T CB 0.727 69.610 68.868 0.025 0.000 1.047 384 T HN -0.598 7.629 8.240 0.027 0.030 0.511 385 D N 3.149 123.555 120.400 0.009 0.000 2.414 385 D HA 0.209 nan 4.640 nan 0.000 0.232 385 D C -0.608 175.687 176.300 -0.008 0.000 1.070 385 D CA -1.336 52.664 54.000 -0.001 0.000 0.839 385 D CB 1.591 42.387 40.800 -0.006 0.000 1.079 385 D HN -0.310 8.065 8.370 0.009 0.000 0.521 386 D N 4.555 124.951 120.400 -0.007 0.000 2.400 386 D HA -0.038 nan 4.640 nan 0.000 0.243 386 D C 0.134 176.418 176.300 -0.027 0.000 1.184 386 D CA 0.026 54.017 54.000 -0.015 0.000 0.853 386 D CB -1.017 39.781 40.800 -0.003 0.000 0.944 386 D HN 0.437 8.806 8.370 -0.002 0.000 0.501 387 K N -2.604 117.778 120.400 -0.029 0.000 2.588 387 K HA 0.138 nan 4.320 nan 0.000 0.216 387 K C -0.404 176.171 176.600 -0.042 0.000 1.382 387 K CA -0.527 55.739 56.287 -0.035 0.000 1.008 387 K CB 2.089 34.574 32.500 -0.025 0.000 1.138 387 K HN -0.439 7.860 8.250 -0.025 -0.064 0.619 388 S N 1.710 117.385 115.700 -0.041 0.000 2.558 388 S HA -0.231 nan 4.470 nan 0.000 0.291 388 S C -1.399 173.164 174.600 -0.062 0.000 1.306 388 S CA 1.663 59.834 58.200 -0.048 0.000 1.056 388 S CB 0.494 63.667 63.200 -0.044 0.000 0.836 388 S HN -0.729 7.632 8.310 -0.035 -0.072 0.504 389 K N 2.055 122.416 120.400 -0.065 0.000 2.480 389 K HA 0.371 nan 4.320 nan 0.000 0.258 389 K C -2.509 174.040 176.600 -0.085 0.000 0.990 389 K CA -2.907 53.336 56.287 -0.072 0.000 0.857 389 K CB 1.616 34.080 32.500 -0.060 0.000 1.384 389 K HN 0.164 8.377 8.250 -0.060 0.000 0.446 390 P HA -0.101 nan 4.420 nan 0.000 0.262 390 P C -1.073 176.168 177.300 -0.098 0.000 1.182 390 P CA 0.945 63.980 63.100 -0.108 0.000 0.761 390 P CB 0.087 31.733 31.700 -0.090 0.000 0.795 391 T N 4.838 119.314 114.554 -0.130 0.000 3.018 391 T HA 0.135 nan 4.350 nan 0.000 0.246 391 T C -0.807 173.842 174.700 -0.085 0.000 1.026 391 T CA 0.830 62.868 62.100 -0.102 0.000 1.081 391 T CB 1.174 69.972 68.868 -0.117 0.000 0.970 391 T HN 0.487 8.618 8.240 -0.182 0.000 0.475 392 Q N -1.530 118.191 119.800 -0.131 0.000 2.575 392 Q HA 0.350 nan 4.340 nan 0.000 0.290 392 Q C -2.248 173.718 176.000 -0.056 0.000 0.963 392 Q CA -0.303 55.471 55.803 -0.047 0.000 0.783 392 Q CB 3.279 32.026 28.738 0.015 0.000 1.467 392 Q HN -0.588 7.556 8.270 -0.210 0.000 0.402 393 G N -0.030 108.842 108.800 0.119 0.000 2.649 393 G HA2 0.530 nan 3.960 nan 0.000 0.290 393 G HA3 0.530 nan 3.960 nan 0.000 0.290 393 G C -2.845 172.257 174.900 0.337 0.000 1.426 393 G CA 0.577 45.801 45.100 0.206 0.000 0.794 393 G HN -0.027 8.362 8.290 0.164 0.000 0.483 394 Q N -1.111 118.907 119.800 0.363 0.000 2.327 394 Q HA 0.311 nan 4.340 nan 0.000 0.265 394 Q C -1.693 174.477 176.000 0.283 0.000 0.993 394 Q CA -0.294 55.723 55.803 0.357 0.000 0.885 394 Q CB 3.866 32.898 28.738 0.490 0.000 1.379 394 Q HN 0.214 8.681 8.270 0.328 0.000 0.408 395 T N 8.208 122.909 114.554 0.245 0.000 2.832 395 T HA 0.389 nan 4.350 nan 0.000 0.296 395 T C -0.456 174.410 174.700 0.276 0.000 0.968 395 T CA 1.932 64.160 62.100 0.212 0.000 1.107 395 T CB 0.444 69.409 68.868 0.163 0.000 0.916 395 T HN 0.502 9.251 8.240 0.244 -0.363 0.517 396 I N 4.285 125.037 120.570 0.302 0.000 3.443 396 I HA 0.356 nan 4.170 nan 0.000 0.277 396 I C -0.676 175.629 176.117 0.313 0.000 1.169 396 I CA 0.597 62.123 61.300 0.378 0.000 1.419 396 I CB 1.712 40.004 38.000 0.488 0.000 1.331 396 I HN 0.311 8.682 8.210 0.270 0.000 0.458 397 V N -2.466 117.606 119.914 0.263 0.000 2.686 397 V HA 0.389 nan 4.120 nan 0.000 0.306 397 V C -1.111 175.052 176.094 0.115 0.000 1.065 397 V CA -1.421 60.988 62.300 0.180 0.000 0.894 397 V CB 2.679 34.628 31.823 0.210 0.000 1.004 397 V HN -0.569 7.795 8.190 0.289 0.000 0.424 398 L N 4.061 125.312 121.223 0.045 0.000 2.473 398 L HA -0.001 nan 4.340 nan 0.000 0.268 398 L C 0.856 177.714 176.870 -0.020 0.000 1.215 398 L CA 0.389 55.235 54.840 0.010 0.000 0.823 398 L CB 0.381 42.426 42.059 -0.022 0.000 1.099 398 L HN 0.236 8.479 8.230 0.022 0.000 0.483 399 N N -0.559 118.119 118.700 -0.036 0.000 2.573 399 N HA -0.208 nan 4.740 nan 0.000 0.187 399 N C 0.348 175.760 175.510 -0.163 0.000 1.107 399 N CA 2.106 55.113 53.050 -0.071 0.000 0.918 399 N CB 0.325 38.782 38.487 -0.051 0.000 0.966 399 N HN 0.432 8.797 8.380 -0.025 0.000 0.448 400 T N -7.420 107.030 114.554 -0.172 0.000 3.129 400 T HA 0.029 nan 4.350 nan 0.000 0.251 400 T C 0.064 174.534 174.700 -0.382 0.000 1.117 400 T CA -0.306 61.639 62.100 -0.258 0.000 1.034 400 T CB -0.445 68.321 68.868 -0.169 0.000 0.968 400 T HN -0.408 7.714 8.240 -0.120 0.046 0.526 401 D N 2.414 122.636 120.400 -0.297 0.000 2.362 401 D HA 0.368 nan 4.640 nan 0.000 0.247 401 D C -1.429 174.757 176.300 -0.191 0.000 1.050 401 D CA -0.776 53.062 54.000 -0.270 0.000 0.839 401 D CB 2.860 43.613 40.800 -0.078 0.000 1.283 401 D HN -0.144 7.927 8.370 -0.197 0.181 0.477 402 W N 1.049 122.378 121.300 0.049 0.000 2.112 402 W HA -0.106 nan 4.660 nan 0.000 0.349 402 W C -0.372 176.198 176.519 0.085 0.000 1.289 402 W CA 0.405 57.785 57.345 0.058 0.000 1.256 402 W CB 0.741 30.223 29.460 0.036 0.000 1.148 402 W HN 0.309 8.395 8.180 -0.158 0.000 0.590 403 S N -1.248 114.684 115.700 0.388 0.000 4.297 403 S HA 0.398 nan 4.470 nan 0.000 0.226 403 S C -1.081 173.667 174.600 0.245 0.000 1.134 403 S CA -1.047 57.321 58.200 0.279 0.000 1.591 403 S CB 2.395 65.772 63.200 0.295 0.000 1.393 403 S HN -0.107 8.480 8.310 0.462 0.000 0.727 404 G N -0.066 108.890 108.800 0.259 0.000 2.470 404 G HA2 -0.049 nan 3.960 nan 0.000 0.145 404 G HA3 -0.049 nan 3.960 nan 0.000 0.145 404 G C -1.754 173.380 174.900 0.390 0.000 1.223 404 G CA -0.060 45.200 45.100 0.266 0.000 1.058 404 G HN -0.164 8.300 8.290 0.290 0.000 0.469 405 Y N 2.513 122.906 120.300 0.155 0.000 2.385 405 Y HA 0.080 nan 4.550 nan 0.000 0.346 405 Y C -0.405 175.565 175.900 0.116 0.000 1.270 405 Y CA -1.135 57.066 58.100 0.168 0.000 1.472 405 Y CB 0.565 39.153 38.460 0.212 0.000 1.354 405 Y HN -0.491 8.260 8.280 0.391 -0.236 0.611 406 S N -1.592 114.197 115.700 0.148 0.000 2.537 406 S HA 0.512 nan 4.470 nan 0.000 0.271 406 S C -1.822 172.604 174.600 -0.290 0.000 1.148 406 S CA -0.747 57.347 58.200 -0.178 0.000 0.868 406 S CB 3.718 66.952 63.200 0.056 0.000 1.115 406 S HN -0.192 8.192 8.310 0.122 0.000 0.461 407 G N -1.376 106.819 108.800 -1.009 0.000 2.682 407 G HA2 0.446 nan 3.960 nan 0.000 0.290 407 G HA3 0.446 nan 3.960 nan 0.000 0.290 407 G C -2.631 171.879 174.900 -0.651 0.000 1.425 407 G CA -0.798 43.974 45.100 -0.547 0.000 0.807 407 G HN -0.235 7.012 8.290 -1.737 0.000 0.482 408 S N -1.052 114.513 115.700 -0.226 0.000 2.608 408 S HA 0.894 nan 4.470 nan 0.000 0.291 408 S C -1.065 173.708 174.600 0.289 0.000 1.146 408 S CA -1.265 56.882 58.200 -0.088 0.000 1.043 408 S CB 1.950 65.077 63.200 -0.121 0.000 1.037 408 S HN 0.216 8.492 8.310 -0.057 0.000 0.520 409 F N -2.913 117.085 119.950 0.080 0.000 2.719 409 F HA 0.620 nan 4.527 nan 0.000 0.309 409 F C -2.899 172.885 175.800 -0.026 0.000 1.138 409 F CA -0.770 57.278 58.000 0.080 0.000 0.943 409 F CB 2.442 41.509 39.000 0.112 0.000 1.304 409 F HN -0.415 7.904 8.300 0.031 0.000 0.445 410 M N -2.209 117.224 119.600 -0.279 0.000 2.520 410 M HA 0.268 nan 4.480 nan 0.000 0.280 410 M C -2.012 173.945 176.300 -0.571 0.000 1.232 410 M CA -0.202 54.724 55.300 -0.624 0.000 0.892 410 M CB 4.525 36.636 32.600 -0.815 0.000 1.728 410 M HN 0.094 8.376 8.290 -0.013 0.000 0.475 411 D N 2.153 122.306 120.400 -0.412 0.000 2.494 411 D HA 0.159 nan 4.640 nan 0.000 0.217 411 D C 0.559 176.733 176.300 -0.210 0.000 1.153 411 D CA -1.757 52.180 54.000 -0.105 0.000 0.954 411 D CB -0.367 40.453 40.800 0.035 0.000 1.034 411 D HN 0.669 8.788 8.370 -0.419 0.000 0.518 412 Y N 2.985 123.163 120.300 -0.203 0.000 2.569 412 Y HA -0.217 nan 4.550 nan 0.000 0.293 412 Y C 0.846 176.413 175.900 -0.556 0.000 1.144 412 Y CA 1.880 59.600 58.100 -0.633 0.000 1.321 412 Y CB -0.318 37.438 38.460 -1.173 0.000 0.982 412 Y HN -0.360 7.704 8.280 -0.360 0.000 0.558 413 W N -5.412 115.992 121.300 0.173 0.000 3.123 413 W HA 0.104 nan 4.660 nan 0.000 0.383 413 W C -0.629 175.948 176.519 0.097 0.000 1.102 413 W CA -0.622 56.802 57.345 0.132 0.000 1.865 413 W CB -0.089 29.419 29.460 0.080 0.000 1.111 413 W HN -0.817 7.760 8.180 0.475 -0.112 0.621 414 A N 0.050 123.008 122.820 0.229 0.000 2.302 414 A HA 0.184 nan 4.320 nan 0.000 0.285 414 A C -0.999 176.656 177.584 0.118 0.000 1.105 414 A CA -0.334 51.796 52.037 0.155 0.000 0.816 414 A CB 1.137 20.201 19.000 0.105 0.000 1.067 414 A HN -0.644 7.558 8.150 0.185 0.059 0.489 415 E N 0.533 120.786 120.200 0.087 0.000 2.354 415 E HA -0.033 nan 4.350 nan 0.000 0.269 415 E C 0.449 177.067 176.600 0.031 0.000 1.036 415 E CA 0.857 57.292 56.400 0.059 0.000 0.876 415 E CB 0.665 30.394 29.700 0.049 0.000 1.009 415 E HN 0.358 8.770 8.360 0.086 0.000 0.416 416 G N 2.357 111.164 108.800 0.012 0.000 2.362 416 G HA2 -0.091 nan 3.960 nan 0.000 0.288 416 G HA3 -0.091 nan 3.960 nan 0.000 0.288 416 G C -2.057 172.818 174.900 -0.041 0.000 1.305 416 G CA 0.049 45.140 45.100 -0.015 0.000 0.910 416 G HN -0.102 8.197 8.290 0.016 0.000 0.518 417 E N -3.015 117.146 120.200 -0.066 0.000 2.562 417 E HA 0.233 nan 4.350 nan 0.000 0.214 417 E C -0.485 176.022 176.600 -0.155 0.000 0.979 417 E CA -0.510 55.834 56.400 -0.092 0.000 1.002 417 E CB 0.668 30.328 29.700 -0.066 0.000 1.048 417 E HN 0.345 8.669 8.360 -0.061 0.000 0.488 418 c N -2.949 115.552 118.600 -0.166 0.000 3.340 418 c HA 0.653 nan 4.570 nan 0.000 0.333 418 c C -1.435 172.549 174.090 -0.175 0.000 1.464 418 c CA -2.514 53.679 56.329 -0.228 0.000 1.337 418 c CB 2.825 45.257 42.510 -0.130 0.000 1.740 418 c HN -0.744 7.371 8.230 -0.116 0.045 0.450 419 Y N -0.628 119.645 120.300 -0.045 0.000 2.335 419 Y HA 0.117 nan 4.550 nan 0.000 0.339 419 Y C -0.720 175.082 175.900 -0.163 0.000 0.987 419 Y CA -1.710 56.338 58.100 -0.087 0.000 1.140 419 Y CB 1.345 39.791 38.460 -0.022 0.000 1.173 419 Y HN 0.798 8.930 8.280 -0.069 0.106 0.486 420 R N 5.814 126.290 120.500 -0.040 0.000 2.216 420 R HA 0.224 nan 4.340 nan 0.000 0.332 420 R C -1.518 174.604 176.300 -0.296 0.000 1.056 420 R CA -0.880 55.111 56.100 -0.181 0.000 0.901 420 R CB 1.184 31.393 30.300 -0.153 0.000 1.039 420 R HN 0.591 8.861 8.270 -0.001 0.000 0.456 421 A N 6.180 128.761 122.820 -0.398 0.000 2.363 421 A HA 0.421 nan 4.320 nan 0.000 0.270 421 A C -1.321 176.038 177.584 -0.374 0.000 1.121 421 A CA -0.572 51.144 52.037 -0.536 0.000 0.800 421 A CB 1.278 19.620 19.000 -1.097 0.000 1.052 421 A HN 0.070 7.969 8.150 -0.418 0.000 0.493 422 c N -0.108 118.215 118.600 -0.462 0.000 3.108 422 c HA 1.053 nan 4.570 nan 0.000 0.321 422 c C -1.793 172.106 174.090 -0.319 0.000 1.357 422 c CA -1.737 54.243 56.329 -0.581 0.000 1.562 422 c CB 3.689 45.316 42.510 -1.472 0.000 2.003 422 c HN -0.022 7.930 8.230 -0.465 0.000 0.460 423 F N -3.787 115.961 119.950 -0.337 0.000 2.741 423 F HA 0.883 nan 4.527 nan 0.000 0.311 423 F C -3.489 172.293 175.800 -0.030 0.000 1.149 423 F CA -1.473 56.314 58.000 -0.356 0.000 0.930 423 F CB 2.439 40.911 39.000 -0.881 0.000 1.312 423 F HN 0.595 8.581 8.300 -0.524 0.000 0.450 424 Y N -5.008 115.324 120.300 0.054 0.000 2.576 424 Y HA 0.813 nan 4.550 nan 0.000 0.346 424 Y C -2.393 173.517 175.900 0.015 0.000 1.018 424 Y CA -2.940 55.138 58.100 -0.038 0.000 1.050 424 Y CB 2.495 40.916 38.460 -0.066 0.000 1.280 424 Y HN 0.003 7.946 8.280 -0.563 0.000 0.474 425 V N -0.205 119.738 119.914 0.048 0.000 2.577 425 V HA 0.346 nan 4.120 nan 0.000 0.303 425 V C -1.757 174.419 176.094 0.137 0.000 1.042 425 V CA -1.437 60.848 62.300 -0.025 0.000 0.872 425 V CB 1.791 33.472 31.823 -0.236 0.000 0.998 425 V HN 0.242 8.483 8.190 0.084 0.000 0.423 426 E N 6.002 126.328 120.200 0.210 0.000 2.313 426 E HA 0.354 nan 4.350 nan 0.000 0.276 426 E C -0.963 175.716 176.600 0.132 0.000 1.031 426 E CA -1.131 55.375 56.400 0.177 0.000 0.857 426 E CB 1.835 31.664 29.700 0.215 0.000 1.040 426 E HN 0.424 8.807 8.360 0.225 0.112 0.408 427 L N 7.304 128.591 121.223 0.106 0.000 2.301 427 L HA 0.327 nan 4.340 nan 0.000 0.278 427 L C -0.780 176.154 176.870 0.106 0.000 1.022 427 L CA -1.411 53.508 54.840 0.131 0.000 0.854 427 L CB 0.797 42.936 42.059 0.133 0.000 1.226 427 L HN 0.251 8.530 8.230 0.082 0.000 0.429 428 I N 5.470 126.094 120.570 0.090 0.000 2.474 428 I HA 0.134 nan 4.170 nan 0.000 0.287 428 I C -0.686 175.422 176.117 -0.015 0.000 1.048 428 I CA 0.617 61.927 61.300 0.015 0.000 1.383 428 I CB 0.367 38.330 38.000 -0.061 0.000 1.412 428 I HN 0.121 8.404 8.210 0.122 0.000 0.531 429 R N 4.460 124.964 120.500 0.006 0.000 2.740 429 R HA 0.533 nan 4.340 nan 0.000 0.282 429 R C -0.655 175.546 176.300 -0.165 0.000 0.969 429 R CA -3.093 52.994 56.100 -0.021 0.000 0.918 429 R CB 2.509 32.909 30.300 0.167 0.000 1.175 429 R HN 0.605 8.911 8.270 0.060 0.000 0.464 430 G N 2.457 110.986 108.800 -0.451 0.000 2.466 430 G HA2 -0.414 nan 3.960 nan 0.000 0.218 430 G HA3 -0.414 nan 3.960 nan 0.000 0.218 430 G C -1.171 173.409 174.900 -0.534 0.000 1.237 430 G CA -0.508 44.153 45.100 -0.731 0.000 0.954 430 G HN 0.482 8.878 8.290 -0.398 -0.345 0.580 431 R N 0.879 121.086 120.500 -0.489 0.000 2.694 431 R HA 0.035 nan 4.340 nan 0.000 0.268 431 R C -0.670 175.449 176.300 -0.302 0.000 1.061 431 R CA -0.736 55.140 56.100 -0.374 0.000 1.133 431 R CB -0.602 29.504 30.300 -0.324 0.000 1.020 431 R HN -0.277 7.657 8.270 -0.559 0.000 0.475 432 P HA -0.067 nan 4.420 nan 0.000 0.221 432 P C -0.211 176.911 177.300 -0.297 0.000 1.155 432 P CA 1.779 64.726 63.100 -0.255 0.000 0.812 432 P CB 0.024 31.615 31.700 -0.181 0.000 0.801 433 K N -3.640 116.521 120.400 -0.399 0.000 2.148 433 K HA -0.154 nan 4.320 nan 0.000 0.204 433 K C 1.394 177.803 176.600 -0.319 0.000 1.050 433 K CA 1.151 57.197 56.287 -0.402 0.000 0.942 433 K CB -0.467 31.580 32.500 -0.754 0.000 0.724 433 K HN 0.326 8.294 8.250 -0.469 0.000 0.446 434 E N 1.220 121.184 120.200 -0.394 0.000 2.373 434 E HA 0.140 nan 4.350 nan 0.000 0.233 434 E C -1.163 175.199 176.600 -0.398 0.000 1.035 434 E CA -0.895 55.312 56.400 -0.322 0.000 0.930 434 E CB -0.570 28.934 29.700 -0.326 0.000 1.278 434 E HN -0.056 7.930 8.360 -0.489 0.080 0.452 435 D N 2.458 122.649 120.400 -0.348 0.000 2.324 435 D HA -0.096 nan 4.640 nan 0.000 0.235 435 D C 0.731 176.737 176.300 -0.490 0.000 1.095 435 D CA 0.381 54.120 54.000 -0.435 0.000 0.871 435 D CB -0.341 40.234 40.800 -0.376 0.000 0.906 435 D HN 0.092 8.297 8.370 -0.274 0.000 0.522 436 K N -2.237 117.932 120.400 -0.386 0.000 2.418 436 K HA -0.077 nan 4.320 nan 0.000 0.195 436 K C -0.130 176.237 176.600 -0.388 0.000 1.035 436 K CA 0.563 56.660 56.287 -0.317 0.000 1.003 436 K CB 0.077 32.479 32.500 -0.163 0.000 0.793 436 K HN -0.206 7.780 8.250 -0.336 0.062 0.494 437 V N -5.758 113.822 119.914 -0.557 0.000 2.769 437 V HA 0.353 nan 4.120 nan 0.000 0.312 437 V C -0.923 174.730 176.094 -0.735 0.000 1.058 437 V CA -2.622 59.307 62.300 -0.619 0.000 0.952 437 V CB 1.679 32.859 31.823 -1.073 0.000 1.019 437 V HN -0.915 6.846 8.190 -0.599 0.069 0.445 438 W N 0.594 121.702 121.300 -0.320 0.000 3.290 438 W HA 0.200 nan 4.660 nan 0.000 0.287 438 W C -0.864 175.589 176.519 -0.109 0.000 1.288 438 W CA 0.999 58.241 57.345 -0.172 0.000 1.725 438 W CB 0.451 29.882 29.460 -0.050 0.000 1.103 438 W HN 0.319 8.548 8.180 0.080 0.000 0.670 439 W N -5.334 115.979 121.300 0.022 0.000 2.630 439 W HA 0.702 nan 4.660 nan 0.000 0.365 439 W C -2.123 174.322 176.519 -0.122 0.000 1.270 439 W CA -2.163 55.154 57.345 -0.047 0.000 1.291 439 W CB 1.679 31.105 29.460 -0.056 0.000 1.440 439 W HN -0.996 6.756 8.180 -0.630 0.049 0.652 440 T N 1.874 116.671 114.554 0.405 0.000 3.109 440 T HA 0.376 nan 4.350 nan 0.000 0.311 440 T C -1.982 172.891 174.700 0.289 0.000 1.011 440 T CA 0.016 62.259 62.100 0.238 0.000 1.026 440 T CB 1.505 70.380 68.868 0.012 0.000 1.047 440 T HN -0.330 8.150 8.240 0.400 0.000 0.448 441 S N 3.661 119.547 115.700 0.311 0.000 2.776 441 S HA 0.621 nan 4.470 nan 0.000 0.292 441 S C -2.194 172.439 174.600 0.056 0.000 1.187 441 S CA -1.591 56.659 58.200 0.084 0.000 0.834 441 S CB 1.930 65.052 63.200 -0.129 0.000 1.199 441 S HN 0.663 9.200 8.310 0.379 0.000 0.514 442 N N -1.581 117.117 118.700 -0.004 0.000 2.774 442 N HA 0.510 nan 4.740 nan 0.000 0.264 442 N C -2.134 173.380 175.510 0.006 0.000 1.415 442 N CA -0.696 52.363 53.050 0.014 0.000 0.815 442 N CB 3.660 42.152 38.487 0.008 0.000 1.514 442 N HN 0.207 8.558 8.380 -0.048 0.000 0.523 443 S N -1.057 114.662 115.700 0.032 0.000 2.709 443 S HA 0.345 nan 4.470 nan 0.000 0.302 443 S C -1.995 172.611 174.600 0.009 0.000 1.127 443 S CA -1.724 56.496 58.200 0.034 0.000 0.905 443 S CB 2.518 65.760 63.200 0.070 0.000 1.151 443 S HN 0.178 8.420 8.310 0.048 0.097 0.510 444 I N -0.155 120.402 120.570 -0.022 0.000 2.686 444 I HA 0.657 nan 4.170 nan 0.000 0.295 444 I C -2.490 173.585 176.117 -0.069 0.000 1.114 444 I CA -0.823 60.407 61.300 -0.118 0.000 1.038 444 I CB 4.435 42.150 38.000 -0.476 0.000 1.238 444 I HN 0.146 8.367 8.210 0.018 0.000 0.420 445 V N 5.538 125.413 119.914 -0.065 0.000 2.841 445 V HA 0.802 nan 4.120 nan 0.000 0.310 445 V C -2.701 173.329 176.094 -0.106 0.000 1.090 445 V CA -1.830 60.418 62.300 -0.087 0.000 0.930 445 V CB 3.924 35.714 31.823 -0.056 0.000 1.014 445 V HN -0.090 8.072 8.190 -0.046 0.000 0.425 446 S N 4.962 120.589 115.700 -0.122 0.000 2.540 446 S HA 0.901 nan 4.470 nan 0.000 0.275 446 S C -2.097 172.383 174.600 -0.200 0.000 1.123 446 S CA -1.344 56.811 58.200 -0.075 0.000 0.907 446 S CB 2.428 65.792 63.200 0.274 0.000 1.081 446 S HN 0.315 8.529 8.310 -0.160 0.000 0.476 447 M N 3.120 122.407 119.600 -0.521 0.000 2.619 447 M HA 0.753 nan 4.480 nan 0.000 0.297 447 M C -1.854 174.172 176.300 -0.458 0.000 1.229 447 M CA -1.262 53.743 55.300 -0.492 0.000 0.860 447 M CB 5.077 37.340 32.600 -0.562 0.000 1.741 447 M HN 0.137 7.930 8.290 -0.829 0.000 0.462 448 c N -0.785 117.565 118.600 -0.418 0.000 3.044 448 c HA 0.908 nan 4.570 nan 0.000 0.315 448 c C -0.901 173.055 174.090 -0.224 0.000 1.320 448 c CA -1.691 54.433 56.329 -0.341 0.000 1.582 448 c CB 4.169 46.376 42.510 -0.504 0.000 2.039 448 c HN 0.660 8.540 8.230 -0.583 0.000 0.466 449 S N 0.488 115.978 115.700 -0.351 0.000 2.617 449 S HA 0.504 nan 4.470 nan 0.000 0.269 449 S C -1.385 172.991 174.600 -0.372 0.000 1.292 449 S CA -0.309 57.454 58.200 -0.729 0.000 1.010 449 S CB 0.972 63.512 63.200 -1.100 0.000 0.944 449 S HN 0.325 8.434 8.310 -0.335 0.000 0.536 450 S N -1.114 114.338 115.700 -0.414 0.000 2.599 450 S HA 0.480 nan 4.470 nan 0.000 0.287 450 S C 0.460 174.860 174.600 -0.332 0.000 1.105 450 S CA -2.585 55.480 58.200 -0.225 0.000 0.899 450 S CB 1.769 64.916 63.200 -0.088 0.000 1.100 450 S HN 0.232 8.153 8.310 -0.648 0.000 0.482 451 T N -1.648 112.754 114.554 -0.254 0.000 3.107 451 T HA 0.200 nan 4.350 nan 0.000 0.249 451 T C -0.036 174.474 174.700 -0.317 0.000 1.096 451 T CA -0.173 61.761 62.100 -0.277 0.000 1.012 451 T CB -0.306 68.455 68.868 -0.178 0.000 0.977 451 T HN 0.316 8.445 8.240 -0.185 0.000 0.527 452 E N 1.450 121.485 120.200 -0.275 0.000 2.284 452 E HA 0.263 nan 4.350 nan 0.000 0.255 452 E C -1.825 174.574 176.600 -0.336 0.000 1.052 452 E CA -2.378 53.903 56.400 -0.198 0.000 0.904 452 E CB 2.447 32.115 29.700 -0.053 0.000 1.217 452 E HN -0.699 7.446 8.360 -0.233 0.075 0.438 453 F N -0.263 119.699 119.950 0.021 0.000 2.319 453 F HA 0.244 nan 4.527 nan 0.000 0.356 453 F C -0.471 175.364 175.800 0.059 0.000 1.100 453 F CA -0.877 57.151 58.000 0.047 0.000 1.220 453 F CB -0.269 38.765 39.000 0.056 0.000 1.506 453 F HN 0.098 8.545 8.300 0.246 0.000 0.512 454 L N 2.415 123.738 121.223 0.168 0.000 2.453 454 L HA 0.142 nan 4.340 nan 0.000 0.261 454 L C 1.001 177.984 176.870 0.188 0.000 1.179 454 L CA -0.354 54.580 54.840 0.157 0.000 0.813 454 L CB 0.302 42.445 42.059 0.139 0.000 1.110 454 L HN -0.190 8.095 8.230 0.092 0.000 0.466 455 G N -0.219 108.674 108.800 0.155 0.000 2.569 455 G HA2 0.123 nan 3.960 nan 0.000 0.249 455 G HA3 0.123 nan 3.960 nan 0.000 0.249 455 G C -1.665 173.355 174.900 0.200 0.000 1.216 455 G CA -0.492 44.696 45.100 0.146 0.000 0.845 455 G HN -0.024 8.344 8.290 0.130 0.000 0.568 456 Q N 0.297 120.223 119.800 0.211 0.000 2.241 456 Q HA 0.432 nan 4.340 nan 0.000 0.262 456 Q C -1.698 174.489 176.000 0.312 0.000 1.014 456 Q CA -1.189 54.787 55.803 0.288 0.000 0.885 456 Q CB 2.003 30.913 28.738 0.286 0.000 1.311 456 Q HN -0.093 8.279 8.270 0.171 0.000 0.461 457 W N 1.607 122.964 121.300 0.095 0.000 3.213 457 W HA 0.097 nan 4.660 nan 0.000 0.318 457 W C -2.282 174.156 176.519 -0.136 0.000 1.248 457 W CA -0.800 56.489 57.345 -0.093 0.000 1.187 457 W CB 2.914 32.216 29.460 -0.263 0.000 1.403 457 W HN 0.271 8.715 8.180 0.440 0.000 0.556 458 D N 0.504 120.732 120.400 -0.286 0.000 2.181 458 D HA 0.159 nan 4.640 nan 0.000 0.248 458 D C -1.525 174.420 176.300 -0.592 0.000 1.020 458 D CA -0.741 53.111 54.000 -0.247 0.000 0.891 458 D CB 1.644 42.380 40.800 -0.105 0.000 1.187 458 D HN -0.118 8.014 8.370 -0.396 0.000 0.443 459 W N 1.845 123.074 121.300 -0.118 0.000 2.416 459 W HA 0.333 nan 4.660 nan 0.000 0.294 459 W C -1.816 174.661 176.519 -0.070 0.000 0.966 459 W CA -1.881 55.383 57.345 -0.135 0.000 1.686 459 W CB 0.457 29.891 29.460 -0.043 0.000 1.612 459 W HN 0.024 8.325 8.180 0.201 0.000 0.420 460 P HA 0.108 nan 4.420 nan 0.000 0.279 460 P C -0.043 177.322 177.300 0.107 0.000 1.282 460 P CA -0.945 62.196 63.100 0.069 0.000 0.788 460 P CB 2.068 33.764 31.700 -0.007 0.000 1.139 461 D N 0.607 121.074 120.400 0.111 0.000 2.103 461 D HA -0.273 nan 4.640 nan 0.000 0.199 461 D C 0.948 177.314 176.300 0.110 0.000 0.978 461 D CA 2.243 56.315 54.000 0.121 0.000 0.829 461 D CB 0.438 41.320 40.800 0.137 0.000 0.981 461 D HN 0.459 8.896 8.370 0.111 0.000 0.464 462 G N -2.079 106.777 108.800 0.093 0.000 2.376 462 G HA2 -0.298 nan 3.960 nan 0.000 0.208 462 G HA3 -0.298 nan 3.960 nan 0.000 0.208 462 G C -0.265 174.694 174.900 0.098 0.000 1.032 462 G CA -0.350 44.799 45.100 0.082 0.000 0.641 462 G HN -0.152 8.190 8.290 0.087 0.000 0.503 463 A N 2.077 124.984 122.820 0.146 0.000 2.520 463 A HA -0.052 nan 4.320 nan 0.000 0.235 463 A C -0.564 177.105 177.584 0.141 0.000 1.065 463 A CA 0.591 52.751 52.037 0.205 0.000 0.764 463 A CB 0.459 19.656 19.000 0.328 0.000 1.002 463 A HN -0.607 7.803 8.150 0.152 -0.169 0.502 464 K N 3.757 124.196 120.400 0.065 0.000 2.292 464 K HA 0.155 nan 4.320 nan 0.000 0.270 464 K C 0.242 176.911 176.600 0.115 0.000 1.062 464 K CA -1.293 54.918 56.287 -0.127 0.000 0.916 464 K CB 0.810 32.876 32.500 -0.722 0.000 1.166 464 K HN 0.099 8.416 8.250 0.111 0.000 0.458 465 I N 6.984 127.664 120.570 0.182 0.000 2.248 465 I HA -0.503 nan 4.170 nan 0.000 0.248 465 I C 1.536 177.848 176.117 0.325 0.000 1.107 465 I CA 2.863 64.335 61.300 0.287 0.000 1.373 465 I CB -0.956 37.081 38.000 0.061 0.000 1.055 465 I HN 0.858 9.130 8.210 0.103 0.000 0.418 466 E N -0.133 120.145 120.200 0.131 0.000 2.401 466 E HA -0.249 nan 4.350 nan 0.000 0.199 466 E C 2.546 179.289 176.600 0.238 0.000 1.023 466 E CA 2.555 59.035 56.400 0.134 0.000 0.859 466 E CB -1.588 28.145 29.700 0.055 0.000 0.780 466 E HN 0.547 8.925 8.360 0.048 0.010 0.523 467 Y N -0.793 119.566 120.300 0.099 0.000 2.546 467 Y HA -0.063 nan 4.550 nan 0.000 0.287 467 Y C 0.389 176.184 175.900 -0.174 0.000 1.158 467 Y CA -0.653 57.398 58.100 -0.081 0.000 1.307 467 Y CB -0.833 37.498 38.460 -0.215 0.000 1.036 467 Y HN -0.319 7.917 8.280 0.184 0.155 0.532 468 F N -3.757 116.347 119.950 0.257 0.000 2.695 468 F HA 0.067 nan 4.527 nan 0.000 0.303 468 F C -0.453 175.460 175.800 0.187 0.000 1.091 468 F CA 0.763 58.906 58.000 0.239 0.000 1.300 468 F CB 0.599 39.803 39.000 0.341 0.000 1.071 468 F HN -0.155 8.246 8.300 0.496 0.196 0.578 469 L N 0.000 121.393 121.223 0.283 0.000 2.949 469 L HA 0.000 nan 4.340 nan 0.000 0.249 469 L CA 0.000 54.957 54.840 0.194 0.000 0.813 469 L CB 0.000 42.145 42.059 0.144 0.000 0.961 469 L HN 0.000 8.222 8.230 0.260 0.164 0.502