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 3h0u_1_B DATA FIRST_RESID 11 DATA SEQUENCE YETIKARLDG TVLSATFNAP PMNLIGPEVV RDLVALLEEL AHPTAPRVVI DATA SEQUENCE FDSADADFFF PHVDMTKVPE YTAEAAKAGG PGDASLGMLF RKLSQLPAVT DATA SEQUENCE IAKLRGRARG AGSEFLLACD MRFASRENAI LGQPEVGIGA PPGAGAIQHL DATA SEQUENCE TRLLGRGRAL EAVLTSSDFD ADLAERYGWV NRAVPDAELD EFVAGIAARM DATA SEQUENCE SGFPRDALIA AKSAINAISL PAPAEVRADA ALFQQLVRGE KVQQRTAELF DATA SEQUENCE KQGFQTRGAT ELDLGDALGH LKAV 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.916 175.900 0.026 0.000 1.272 11 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 11 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 12 E N 0.127 120.454 120.200 0.212 0.000 2.097 12 E HA -0.198 4.150 4.350 -0.004 0.000 0.196 12 E C 1.174 177.847 176.600 0.123 0.000 1.000 12 E CA 2.386 58.864 56.400 0.129 0.000 0.804 12 E CB 0.206 29.971 29.700 0.109 0.000 0.740 12 E HN 0.754 nan 8.360 nan 0.000 0.454 13 T N -2.466 112.183 114.554 0.158 0.000 3.040 13 T HA 0.331 4.679 4.350 -0.004 0.000 0.266 13 T C 0.519 175.313 174.700 0.156 0.000 1.005 13 T CA -0.430 61.759 62.100 0.150 0.000 0.906 13 T CB 0.179 69.147 68.868 0.166 0.000 1.082 13 T HN -0.007 nan 8.240 nan 0.000 0.531 14 I N 1.989 122.646 120.570 0.145 0.000 2.500 14 I HA 0.441 4.609 4.170 -0.004 0.000 0.286 14 I C -1.046 175.123 176.117 0.087 0.000 1.063 14 I CA -1.141 60.183 61.300 0.040 0.000 1.062 14 I CB 1.991 39.993 38.000 0.003 0.000 1.223 14 I HN -0.170 nan 8.210 nan 0.000 0.435 15 K N 5.297 125.693 120.400 -0.008 0.000 2.211 15 K HA 0.756 5.074 4.320 -0.004 0.000 0.275 15 K C -0.509 176.073 176.600 -0.029 0.000 1.024 15 K CA -0.432 55.851 56.287 -0.007 0.000 0.887 15 K CB 2.082 34.568 32.500 -0.024 0.000 1.084 15 K HN 0.662 nan 8.250 nan 0.000 0.463 16 A N 2.100 124.913 122.820 -0.012 0.000 2.331 16 A HA 0.805 5.123 4.320 -0.004 0.000 0.320 16 A C -0.270 177.292 177.584 -0.037 0.000 1.138 16 A CA -0.741 51.283 52.037 -0.022 0.000 0.790 16 A CB 0.904 19.915 19.000 0.018 0.000 1.206 16 A HN 0.719 nan 8.150 nan 0.000 0.470 17 R N 1.573 122.045 120.500 -0.047 0.000 2.532 17 R HA 0.718 5.056 4.340 -0.004 0.000 0.297 17 R C -1.603 174.669 176.300 -0.048 0.000 0.984 17 R CA -0.584 55.489 56.100 -0.044 0.000 0.884 17 R CB 1.121 31.395 30.300 -0.043 0.000 1.182 17 R HN 1.251 nan 8.270 nan 0.000 0.442 18 L N 1.803 123.002 121.223 -0.041 0.000 2.280 18 L HA 0.675 5.013 4.340 -0.004 0.000 0.287 18 L C 0.055 176.902 176.870 -0.039 0.000 1.023 18 L CA -0.113 54.703 54.840 -0.041 0.000 0.819 18 L CB 1.642 43.682 42.059 -0.033 0.000 1.212 18 L HN 0.889 nan 8.230 nan 0.000 0.420 19 D N 3.934 124.308 120.400 -0.043 0.000 2.477 19 D HA 0.556 5.194 4.640 -0.004 0.000 0.239 19 D C 0.755 177.030 176.300 -0.042 0.000 1.102 19 D CA 0.147 54.123 54.000 -0.041 0.000 0.901 19 D CB 0.593 41.367 40.800 -0.044 0.000 1.026 19 D HN 1.196 nan 8.370 nan 0.000 0.515 20 G N 0.914 109.693 108.800 -0.035 0.000 2.559 20 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.282 20 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.282 20 G C 1.352 176.232 174.900 -0.034 0.000 1.177 20 G CA 0.832 45.912 45.100 -0.034 0.000 0.960 20 G HN 1.288 nan 8.290 nan 0.000 0.540 21 T N 0.469 114.999 114.554 -0.040 0.000 3.176 21 T HA 0.526 4.874 4.350 -0.004 0.000 0.263 21 T C -0.055 174.614 174.700 -0.051 0.000 1.021 21 T CA 0.908 62.985 62.100 -0.038 0.000 0.905 21 T CB -0.328 68.520 68.868 -0.034 0.000 1.057 21 T HN 0.849 nan 8.240 nan 0.000 0.558 22 V N 2.865 122.744 119.914 -0.059 0.000 2.350 22 V HA 0.531 4.648 4.120 -0.004 0.000 0.285 22 V C -0.354 175.696 176.094 -0.074 0.000 1.014 22 V CA -1.110 61.147 62.300 -0.072 0.000 0.831 22 V CB 1.379 33.155 31.823 -0.078 0.000 1.000 22 V HN 0.302 nan 8.190 nan 0.000 0.433 23 L N 4.840 126.009 121.223 -0.090 0.000 2.292 23 L HA 0.552 4.890 4.340 -0.004 0.000 0.284 23 L C 0.407 177.192 176.870 -0.141 0.000 1.065 23 L CA 0.818 55.596 54.840 -0.103 0.000 0.806 23 L CB 1.667 43.664 42.059 -0.105 0.000 1.175 23 L HN 0.635 nan 8.230 nan 0.000 0.431 24 S N 4.549 120.180 115.700 -0.117 0.000 2.420 24 S HA 0.766 5.233 4.470 -0.004 0.000 0.313 24 S C -0.237 174.279 174.600 -0.140 0.000 1.079 24 S CA -0.501 57.625 58.200 -0.124 0.000 1.104 24 S CB 1.060 64.213 63.200 -0.078 0.000 0.969 24 S HN 0.826 nan 8.310 nan 0.000 0.471 25 A N 3.497 126.191 122.820 -0.210 0.000 2.273 25 A HA 0.655 4.973 4.320 -0.004 0.000 0.315 25 A C 0.016 177.466 177.584 -0.223 0.000 1.256 25 A CA -0.624 51.287 52.037 -0.210 0.000 0.851 25 A CB 0.418 19.262 19.000 -0.260 0.000 1.172 25 A HN 0.561 nan 8.150 nan 0.000 0.508 26 T N 3.128 117.543 114.554 -0.232 0.000 2.772 26 T HA 0.463 4.810 4.350 -0.004 0.000 0.288 26 T C -0.550 173.963 174.700 -0.311 0.000 0.994 26 T CA 0.024 61.982 62.100 -0.236 0.000 0.951 26 T CB -0.029 68.761 68.868 -0.129 0.000 0.933 26 T HN 0.344 nan 8.240 nan 0.000 0.447 27 F N 3.164 123.007 119.950 -0.178 0.000 2.506 27 F HA 0.246 4.771 4.527 -0.004 0.000 0.371 27 F C 1.223 176.914 175.800 -0.181 0.000 1.078 27 F CA -0.388 57.495 58.000 -0.194 0.000 1.195 27 F CB 0.199 38.952 39.000 -0.412 0.000 1.099 27 F HN 0.525 nan 8.300 nan 0.000 0.548 28 N N 2.366 121.113 118.700 0.079 0.000 2.675 28 N HA 0.565 5.302 4.740 -0.004 0.000 0.254 28 N C -1.304 174.243 175.510 0.062 0.000 1.224 28 N CA -0.164 52.905 53.050 0.032 0.000 0.777 28 N CB 0.506 38.996 38.487 0.005 0.000 1.256 28 N HN 0.643 nan 8.380 nan 0.000 0.531 29 A N 3.425 126.281 122.820 0.061 0.000 3.105 29 A HA 0.411 4.729 4.320 -0.004 0.000 0.336 29 A C -2.505 175.090 177.584 0.019 0.000 1.042 29 A CA -1.209 50.862 52.037 0.056 0.000 0.851 29 A CB 0.216 19.265 19.000 0.083 0.000 1.068 29 A HN 0.399 nan 8.150 nan 0.000 0.477 30 P HA 0.170 nan 4.420 nan 0.000 0.269 30 P C -1.971 175.325 177.300 -0.007 0.000 1.217 30 P CA -0.544 62.556 63.100 0.001 0.000 0.783 30 P CB 0.528 32.232 31.700 0.007 0.000 0.898 31 P HA 0.119 nan 4.420 nan 0.000 0.224 31 P C 0.984 178.267 177.300 -0.030 0.000 1.157 31 P CA 1.350 64.439 63.100 -0.018 0.000 0.799 31 P CB 0.046 31.735 31.700 -0.019 0.000 0.809 32 M N -5.133 114.421 119.600 -0.078 0.000 3.056 32 M HA 0.425 4.903 4.480 -0.004 0.000 0.457 32 M C -0.671 175.518 176.300 -0.184 0.000 1.407 32 M CA -0.334 54.885 55.300 -0.136 0.000 0.797 32 M CB 0.161 32.598 32.600 -0.272 0.000 1.522 32 M HN -0.350 nan 8.290 nan 0.000 0.531 33 N N 1.704 120.352 118.700 -0.086 0.000 2.747 33 N HA -0.114 4.623 4.740 -0.004 0.000 0.249 33 N C -0.763 174.733 175.510 -0.024 0.000 1.107 33 N CA 0.652 53.694 53.050 -0.013 0.000 0.707 33 N CB -1.589 36.887 38.487 -0.018 0.000 1.054 33 N HN 0.648 nan 8.380 nan 0.000 0.555 34 L N 0.418 121.538 121.223 -0.172 0.000 2.514 34 L HA 0.029 4.367 4.340 -0.004 0.000 0.280 34 L C 1.126 177.872 176.870 -0.206 0.000 1.223 34 L CA 0.316 55.006 54.840 -0.250 0.000 0.864 34 L CB 0.214 42.116 42.059 -0.261 0.000 1.118 34 L HN 0.150 nan 8.230 nan 0.000 0.494 35 I N 2.918 123.283 120.570 -0.342 0.000 2.372 35 I HA 0.136 4.304 4.170 -0.004 0.000 0.298 35 I C 0.934 176.842 176.117 -0.350 0.000 1.137 35 I CA 0.194 61.201 61.300 -0.488 0.000 1.314 35 I CB 0.054 37.620 38.000 -0.724 0.000 1.444 35 I HN 0.663 nan 8.210 nan 0.000 0.541 36 G N 6.567 115.253 108.800 -0.189 0.000 3.075 36 G HA2 0.453 4.410 3.960 -0.004 0.000 0.253 36 G HA3 0.453 4.410 3.960 -0.004 0.000 0.253 36 G C -2.131 172.780 174.900 0.018 0.000 1.353 36 G CA -0.880 44.200 45.100 -0.033 0.000 1.051 36 G HN 0.256 nan 8.290 nan 0.000 0.553 37 P HA -0.026 nan 4.420 nan 0.000 0.218 37 P C 1.112 178.443 177.300 0.053 0.000 1.149 37 P CA 1.156 64.312 63.100 0.093 0.000 0.817 37 P CB 0.336 32.086 31.700 0.084 0.000 0.785 38 E N -0.442 119.784 120.200 0.042 0.000 2.046 38 E HA -0.086 4.261 4.350 -0.004 0.000 0.190 38 E C 2.134 178.762 176.600 0.046 0.000 0.982 38 E CA 0.714 57.143 56.400 0.048 0.000 0.800 38 E CB -1.403 28.328 29.700 0.053 0.000 0.756 38 E HN -0.030 nan 8.360 nan 0.000 0.449 39 V N 0.495 120.423 119.914 0.023 0.000 2.287 39 V HA -0.264 3.854 4.120 -0.004 0.000 0.248 39 V C 2.224 178.318 176.094 0.000 0.000 1.053 39 V CA 1.559 63.871 62.300 0.020 0.000 1.027 39 V CB -0.512 31.256 31.823 -0.092 0.000 0.646 39 V HN 0.136 nan 8.190 nan 0.000 0.447 40 V N 0.024 119.916 119.914 -0.036 0.000 2.295 40 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 40 V C 2.580 178.691 176.094 0.027 0.000 1.049 40 V CA 2.428 64.722 62.300 -0.010 0.000 1.024 40 V CB -0.841 30.980 31.823 -0.004 0.000 0.648 40 V HN 0.522 nan 8.190 nan 0.000 0.447 41 R N 0.180 120.699 120.500 0.033 0.000 2.096 41 R HA -0.235 4.103 4.340 -0.004 0.000 0.240 41 R C 1.987 178.288 176.300 0.001 0.000 1.139 41 R CA 2.404 58.524 56.100 0.034 0.000 0.952 41 R CB -0.460 29.869 30.300 0.049 0.000 0.854 41 R HN 0.517 nan 8.270 nan 0.000 0.436 42 D N 0.549 120.936 120.400 -0.023 0.000 2.149 42 D HA -0.141 4.497 4.640 -0.004 0.000 0.201 42 D C 1.859 177.998 176.300 -0.269 0.000 0.972 42 D CA 0.659 54.541 54.000 -0.197 0.000 0.835 42 D CB -0.229 40.505 40.800 -0.110 0.000 0.966 42 D HN 0.181 nan 8.370 nan 0.000 0.476 43 L N 0.751 121.960 121.223 -0.023 0.000 2.046 43 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 43 L C 2.217 179.123 176.870 0.061 0.000 1.077 43 L CA 1.272 56.167 54.840 0.092 0.000 0.747 43 L CB -0.502 41.688 42.059 0.219 0.000 0.896 43 L HN -0.139 nan 8.230 nan 0.000 0.432 44 V N 0.110 120.051 119.914 0.044 0.000 2.287 44 V HA -0.342 3.776 4.120 -0.004 0.000 0.248 44 V C 2.792 178.908 176.094 0.035 0.000 1.053 44 V CA 1.804 64.135 62.300 0.053 0.000 1.027 44 V CB -1.414 30.438 31.823 0.048 0.000 0.646 44 V HN 0.623 nan 8.190 nan 0.000 0.447 45 A N -0.409 122.402 122.820 -0.016 0.000 1.902 45 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 45 A C 2.154 179.759 177.584 0.035 0.000 1.181 45 A CA 2.022 54.075 52.037 0.027 0.000 0.623 45 A CB -0.552 18.496 19.000 0.080 0.000 0.818 45 A HN 0.460 nan 8.150 nan 0.000 0.443 46 L N -0.043 121.105 121.223 -0.125 0.000 2.046 46 L HA -0.098 4.240 4.340 -0.004 0.000 0.208 46 L C 2.248 179.188 176.870 0.116 0.000 1.077 46 L CA 1.653 56.503 54.840 0.017 0.000 0.747 46 L CB -0.473 41.575 42.059 -0.019 0.000 0.896 46 L HN 0.404 nan 8.230 nan 0.000 0.432 47 L N -0.638 120.656 121.223 0.119 0.000 2.083 47 L HA -0.199 4.139 4.340 -0.004 0.000 0.209 47 L C 2.560 179.494 176.870 0.106 0.000 1.083 47 L CA 1.446 56.366 54.840 0.133 0.000 0.752 47 L CB -0.705 41.435 42.059 0.135 0.000 0.899 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 E N 0.883 121.140 120.200 0.096 0.000 2.077 48 E HA -0.229 4.119 4.350 -0.004 0.000 0.193 48 E C 1.984 178.638 176.600 0.091 0.000 0.989 48 E CA 1.479 57.931 56.400 0.087 0.000 0.800 48 E CB 0.006 29.757 29.700 0.085 0.000 0.746 48 E HN 0.407 nan 8.360 nan 0.000 0.452 49 E N -0.198 120.069 120.200 0.112 0.000 2.110 49 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 49 E C 1.988 178.639 176.600 0.086 0.000 0.988 49 E CA 0.996 57.460 56.400 0.107 0.000 0.804 49 E CB -0.117 29.671 29.700 0.147 0.000 0.745 49 E HN 0.342 nan 8.360 nan 0.000 0.458 50 L N 0.250 121.528 121.223 0.092 0.000 2.610 50 L HA 0.021 4.359 4.340 -0.004 0.000 0.232 50 L C 2.112 179.021 176.870 0.065 0.000 1.149 50 L CA 0.028 54.913 54.840 0.076 0.000 0.872 50 L CB -0.083 42.030 42.059 0.090 0.000 0.992 50 L HN 0.085 nan 8.230 nan 0.000 0.447 51 A N -1.295 121.565 122.820 0.066 0.000 2.169 51 A HA 0.050 4.367 4.320 -0.004 0.000 0.212 51 A C 1.271 178.882 177.584 0.045 0.000 1.153 51 A CA 0.451 52.521 52.037 0.055 0.000 0.756 51 A CB -1.082 17.951 19.000 0.056 0.000 0.813 51 A HN 0.502 nan 8.150 nan 0.000 0.471 52 H N -0.170 118.927 119.070 0.045 0.000 2.815 52 H HA 0.335 4.889 4.556 -0.004 0.000 0.350 52 H C -1.173 174.173 175.328 0.031 0.000 1.080 52 H CA -0.974 55.096 56.048 0.037 0.000 1.433 52 H CB -0.653 29.131 29.762 0.037 0.000 1.432 52 H HN 0.178 nan 8.280 nan 0.000 0.592 53 P HA -0.101 nan 4.420 nan 0.000 0.217 53 P C 1.445 178.757 177.300 0.021 0.000 1.148 53 P CA 2.687 65.801 63.100 0.023 0.000 0.828 53 P CB 0.116 31.828 31.700 0.021 0.000 0.783 54 T N -2.812 111.753 114.554 0.019 0.000 3.186 54 T HA 0.562 4.910 4.350 -0.004 0.000 0.257 54 T C 0.745 175.454 174.700 0.014 0.000 1.029 54 T CA -0.137 61.972 62.100 0.015 0.000 0.916 54 T CB -0.451 68.424 68.868 0.012 0.000 1.041 54 T HN 0.124 nan 8.240 nan 0.000 0.562 55 A N 1.961 124.793 122.820 0.019 0.000 2.429 55 A HA 0.553 4.871 4.320 -0.004 0.000 0.242 55 A C -2.182 175.407 177.584 0.009 0.000 1.088 55 A CA -0.987 51.062 52.037 0.019 0.000 0.784 55 A CB -0.264 18.754 19.000 0.030 0.000 1.038 55 A HN 0.281 nan 8.150 nan 0.000 0.501 56 P HA 0.064 nan 4.420 nan 0.000 0.265 56 P C 0.456 177.749 177.300 -0.011 0.000 1.187 56 P CA 0.209 63.300 63.100 -0.015 0.000 0.766 56 P CB 0.354 32.036 31.700 -0.030 0.000 0.820 57 R N 1.040 121.531 120.500 -0.015 0.000 2.148 57 R HA 0.030 4.368 4.340 -0.004 0.000 0.227 57 R C 0.098 176.388 176.300 -0.017 0.000 1.103 57 R CA 0.906 57.002 56.100 -0.008 0.000 0.983 57 R CB 0.048 30.341 30.300 -0.013 0.000 0.874 57 R HN 0.313 nan 8.270 nan 0.000 0.451 58 V N 0.267 120.157 119.914 -0.040 0.000 2.760 58 V HA 0.326 4.444 4.120 -0.004 0.000 0.309 58 V C -1.017 175.023 176.094 -0.090 0.000 1.077 58 V CA -0.932 61.335 62.300 -0.054 0.000 0.910 58 V CB 2.203 33.986 31.823 -0.066 0.000 1.008 58 V HN -0.203 nan 8.190 nan 0.000 0.424 59 V N 6.143 125.982 119.914 -0.126 0.000 2.588 59 V HA 0.641 4.759 4.120 -0.004 0.000 0.304 59 V C -0.732 175.186 176.094 -0.293 0.000 1.042 59 V CA -0.395 61.744 62.300 -0.269 0.000 0.877 59 V CB 1.738 33.307 31.823 -0.423 0.000 0.996 59 V HN 0.768 nan 8.190 nan 0.000 0.425 60 I N 7.274 127.686 120.570 -0.264 0.000 2.321 60 I HA 0.430 4.598 4.170 -0.004 0.000 0.291 60 I C -0.924 175.094 176.117 -0.166 0.000 0.998 60 I CA -0.192 61.037 61.300 -0.118 0.000 1.227 60 I CB 1.282 39.264 38.000 -0.030 0.000 1.368 60 I HN 0.465 nan 8.210 nan 0.000 0.466 61 F N 5.320 125.397 119.950 0.211 0.000 2.420 61 F HA 0.404 4.928 4.527 -0.005 0.000 0.342 61 F C 0.319 176.325 175.800 0.344 0.000 1.113 61 F CA -0.486 57.692 58.000 0.297 0.000 1.059 61 F CB 1.077 40.467 39.000 0.650 0.000 1.128 61 F HN 0.486 nan 8.300 nan 0.000 0.475 62 D N 0.124 120.704 120.400 0.301 0.000 2.744 62 D HA 0.475 5.113 4.640 -0.004 0.000 0.304 62 D C -1.418 174.662 176.300 -0.367 0.000 1.179 62 D CA -0.749 53.298 54.000 0.078 0.000 1.024 62 D CB 1.711 42.554 40.800 0.072 0.000 1.453 62 D HN 0.310 nan 8.370 nan 0.000 0.529 63 S N -1.745 113.677 115.700 -0.462 0.000 2.526 63 S HA 0.619 5.087 4.470 -0.004 0.000 0.293 63 S C 0.197 174.661 174.600 -0.226 0.000 1.092 63 S CA -0.129 57.767 58.200 -0.507 0.000 0.980 63 S CB 1.314 64.067 63.200 -0.746 0.000 1.048 63 S HN 0.707 nan 8.310 nan 0.000 0.483 64 A N 2.574 125.297 122.820 -0.161 0.000 2.169 64 A HA 0.189 4.507 4.320 -0.004 0.000 0.212 64 A C 0.753 178.300 177.584 -0.062 0.000 1.153 64 A CA 0.207 52.191 52.037 -0.087 0.000 0.756 64 A CB -0.283 18.682 19.000 -0.059 0.000 0.813 64 A HN 0.833 nan 8.150 nan 0.000 0.471 65 D N -0.250 120.107 120.400 -0.071 0.000 2.302 65 D HA 0.422 5.060 4.640 -0.004 0.000 0.248 65 D C 1.261 177.557 176.300 -0.008 0.000 1.094 65 D CA 0.479 54.474 54.000 -0.010 0.000 0.897 65 D CB 1.578 42.401 40.800 0.039 0.000 1.200 65 D HN 0.079 nan 8.370 nan 0.000 0.429 66 A N 3.770 126.595 122.820 0.007 0.000 1.972 66 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 66 A C 1.284 178.830 177.584 -0.063 0.000 1.169 66 A CA 1.402 53.427 52.037 -0.020 0.000 0.635 66 A CB 0.126 19.121 19.000 -0.009 0.000 0.810 66 A HN 0.647 nan 8.150 nan 0.000 0.446 67 D N -3.101 117.244 120.400 -0.091 0.000 2.489 67 D HA 0.272 4.910 4.640 -0.004 0.000 0.231 67 D C -0.647 175.307 176.300 -0.576 0.000 1.114 67 D CA 0.179 53.972 54.000 -0.344 0.000 0.842 67 D CB 0.464 40.984 40.800 -0.466 0.000 1.133 67 D HN 0.359 nan 8.370 nan 0.000 0.506 68 F N -0.479 119.454 119.950 -0.028 0.000 2.577 68 F HA 0.317 4.841 4.527 -0.004 0.000 0.318 68 F C 0.623 176.389 175.800 -0.057 0.000 1.065 68 F CA -1.127 56.862 58.000 -0.019 0.000 0.929 68 F CB 1.809 40.790 39.000 -0.031 0.000 1.237 68 F HN -0.314 nan 8.300 nan 0.000 0.468 69 F N 0.719 120.680 119.950 0.019 0.000 2.135 69 F HA 0.348 4.873 4.527 -0.003 0.000 0.280 69 F C -0.222 175.281 175.800 -0.495 0.000 1.109 69 F CA 0.824 58.679 58.000 -0.242 0.000 1.163 69 F CB 0.335 39.208 39.000 -0.213 0.000 1.062 69 F HN 0.159 nan 8.300 nan 0.000 0.496 70 F N -0.296 119.818 119.950 0.273 0.000 2.561 70 F HA 0.375 4.900 4.527 -0.002 0.000 0.313 70 F C -1.950 173.855 175.800 0.010 0.000 1.126 70 F CA -2.534 55.469 58.000 0.005 0.000 0.918 70 F CB 0.966 39.909 39.000 -0.095 0.000 1.199 70 F HN -0.219 nan 8.300 nan 0.000 0.444 71 P HA -0.028 nan 4.420 nan 0.000 0.219 71 P C -0.935 176.352 177.300 -0.020 0.000 1.150 71 P CA 1.564 64.558 63.100 -0.177 0.000 0.814 71 P CB 0.031 31.212 31.700 -0.864 0.000 0.787 72 H N -6.814 112.254 119.070 -0.003 0.000 2.856 72 H HA 0.211 4.765 4.556 -0.003 0.000 0.245 72 H C -0.850 174.411 175.328 -0.111 0.000 1.392 72 H CA -1.156 54.885 56.048 -0.012 0.000 1.091 72 H CB -0.631 29.157 29.762 0.044 0.000 1.739 72 H HN -0.151 nan 8.280 nan 0.000 0.426 73 V N -1.091 118.884 119.914 0.101 0.000 2.924 73 V HA 0.264 4.382 4.120 -0.004 0.000 0.305 73 V C 0.480 176.656 176.094 0.137 0.000 1.073 73 V CA -0.067 62.188 62.300 -0.075 0.000 1.098 73 V CB 1.177 32.904 31.823 -0.161 0.000 1.000 73 V HN 0.842 nan 8.190 nan 0.000 0.484 74 D N 3.866 124.291 120.400 0.042 0.000 2.342 74 D HA 0.106 4.743 4.640 -0.004 0.000 0.260 74 D C 0.934 177.410 176.300 0.294 0.000 1.278 74 D CA -0.117 53.966 54.000 0.139 0.000 0.910 74 D CB 1.026 41.882 40.800 0.092 0.000 1.079 74 D HN 0.589 nan 8.370 nan 0.000 0.496 75 M N 2.429 122.230 119.600 0.335 0.000 2.632 75 M HA -0.085 4.392 4.480 -0.004 0.000 0.256 75 M C 1.639 178.133 176.300 0.323 0.000 1.080 75 M CA 0.757 56.275 55.300 0.364 0.000 1.084 75 M CB -0.822 32.031 32.600 0.421 0.000 1.439 75 M HN 0.417 nan 8.290 nan 0.000 0.509 76 T N -3.506 111.220 114.554 0.286 0.000 3.086 76 T HA 0.139 4.486 4.350 -0.004 0.000 0.250 76 T C 1.029 175.803 174.700 0.123 0.000 1.074 76 T CA 0.052 62.264 62.100 0.186 0.000 0.988 76 T CB 0.135 69.087 68.868 0.140 0.000 0.988 76 T HN 0.322 nan 8.240 nan 0.000 0.530 77 K N 0.713 121.206 120.400 0.155 0.000 2.860 77 K HA 0.367 4.685 4.320 -0.004 0.000 0.204 77 K C 0.834 177.452 176.600 0.030 0.000 1.127 77 K CA -0.128 56.225 56.287 0.110 0.000 1.050 77 K CB 1.122 33.710 32.500 0.148 0.000 0.745 77 K HN 0.034 nan 8.250 nan 0.000 0.459 78 V N 1.465 121.350 119.914 -0.049 0.000 2.287 78 V HA -0.177 3.941 4.120 -0.004 0.000 0.248 78 V C -0.963 174.799 176.094 -0.554 0.000 1.053 78 V CA 1.782 63.831 62.300 -0.417 0.000 1.027 78 V CB -0.882 30.867 31.823 -0.123 0.000 0.646 78 V HN 0.224 nan 8.190 nan 0.000 0.447 79 P HA -0.111 nan 4.420 nan 0.000 0.216 79 P C 1.476 178.663 177.300 -0.188 0.000 1.153 79 P CA 1.270 64.250 63.100 -0.200 0.000 0.848 79 P CB 0.041 31.678 31.700 -0.105 0.000 0.787 80 E N -1.016 119.103 120.200 -0.135 0.000 2.047 80 E HA -0.204 4.144 4.350 -0.004 0.000 0.191 80 E C 2.072 178.657 176.600 -0.025 0.000 0.987 80 E CA 1.322 57.690 56.400 -0.053 0.000 0.799 80 E CB -1.241 28.461 29.700 0.003 0.000 0.752 80 E HN 0.475 nan 8.360 nan 0.000 0.449 81 Y N -0.067 120.230 120.300 -0.006 0.000 2.314 81 Y HA 0.015 4.564 4.550 -0.003 0.000 0.293 81 Y C 2.020 177.898 175.900 -0.036 0.000 1.129 81 Y CA 1.232 59.316 58.100 -0.027 0.000 1.201 81 Y CB -1.126 37.307 38.460 -0.045 0.000 0.999 81 Y HN -0.168 nan 8.280 nan 0.000 0.541 82 T N 1.126 115.490 114.554 -0.317 0.000 2.746 82 T HA -0.153 4.195 4.350 -0.004 0.000 0.267 82 T C 2.253 176.922 174.700 -0.052 0.000 1.039 82 T CA 1.816 63.820 62.100 -0.160 0.000 1.142 82 T CB -0.708 68.008 68.868 -0.252 0.000 0.866 82 T HN 0.578 nan 8.240 nan 0.000 0.444 83 A N 1.645 124.431 122.820 -0.058 0.000 1.933 83 A HA -0.115 4.203 4.320 -0.004 0.000 0.218 83 A C 2.317 179.905 177.584 0.007 0.000 1.175 83 A CA 1.191 53.214 52.037 -0.023 0.000 0.628 83 A CB -0.334 18.652 19.000 -0.024 0.000 0.814 83 A HN 0.335 nan 8.150 nan 0.000 0.444 84 E N 0.040 120.256 120.200 0.027 0.000 2.072 84 E HA -0.130 4.217 4.350 -0.004 0.000 0.191 84 E C 2.355 178.978 176.600 0.039 0.000 0.985 84 E CA 1.219 57.643 56.400 0.041 0.000 0.801 84 E CB -0.627 29.108 29.700 0.058 0.000 0.750 84 E HN 0.575 nan 8.360 nan 0.000 0.452 85 A N 1.636 124.482 122.820 0.044 0.000 1.933 85 A HA -0.104 4.214 4.320 -0.004 0.000 0.218 85 A C 2.431 180.024 177.584 0.016 0.000 1.175 85 A CA 1.941 53.993 52.037 0.024 0.000 0.628 85 A CB -0.550 18.457 19.000 0.011 0.000 0.814 85 A HN 0.262 nan 8.150 nan 0.000 0.444 86 A N -0.008 122.819 122.820 0.012 0.000 1.978 86 A HA -0.183 4.135 4.320 -0.004 0.000 0.220 86 A C 2.000 179.594 177.584 0.017 0.000 1.170 86 A CA 1.763 53.805 52.037 0.009 0.000 0.636 86 A CB -0.437 18.564 19.000 0.002 0.000 0.810 86 A HN 0.582 nan 8.150 nan 0.000 0.448 87 K N -0.327 120.087 120.400 0.022 0.000 2.362 87 K HA 0.047 4.365 4.320 -0.004 0.000 0.200 87 K C 1.846 178.466 176.600 0.033 0.000 1.046 87 K CA 0.745 57.048 56.287 0.028 0.000 0.952 87 K CB -0.190 32.329 32.500 0.032 0.000 0.753 87 K HN 0.464 nan 8.250 nan 0.000 0.466 88 A N 1.203 124.045 122.820 0.036 0.000 2.123 88 A HA 0.133 4.451 4.320 -0.004 0.000 0.214 88 A C 1.137 178.744 177.584 0.039 0.000 1.152 88 A CA 0.880 52.943 52.037 0.044 0.000 0.728 88 A CB 0.068 19.100 19.000 0.054 0.000 0.814 88 A HN 0.332 nan 8.150 nan 0.000 0.464 89 G N -2.077 106.741 108.800 0.030 0.000 3.251 89 G HA2 0.540 4.498 3.960 -0.004 0.000 0.248 89 G HA3 0.540 4.498 3.960 -0.004 0.000 0.248 89 G C 0.103 175.015 174.900 0.021 0.000 1.320 89 G CA -0.091 45.025 45.100 0.026 0.000 0.982 89 G HN 0.596 nan 8.290 nan 0.000 0.575 90 G N -1.236 107.575 108.800 0.017 0.000 2.971 90 G HA2 0.663 4.621 3.960 -0.004 0.000 0.235 90 G HA3 0.663 4.621 3.960 -0.004 0.000 0.235 90 G C -2.818 172.089 174.900 0.010 0.000 1.351 90 G CA -1.251 43.857 45.100 0.014 0.000 1.039 90 G HN 0.487 nan 8.290 nan 0.000 0.563 91 P HA 0.266 nan 4.420 nan 0.000 0.264 91 P C 0.753 178.056 177.300 0.005 0.000 1.193 91 P CA 1.497 64.600 63.100 0.006 0.000 0.763 91 P CB 0.974 32.677 31.700 0.005 0.000 0.810 92 G N 2.688 111.490 108.800 0.003 0.000 2.175 92 G HA2 -0.197 3.760 3.960 -0.004 0.000 0.244 92 G HA3 -0.197 3.760 3.960 -0.004 0.000 0.244 92 G C 0.409 175.311 174.900 0.003 0.000 0.982 92 G CA -0.107 44.995 45.100 0.002 0.000 0.641 92 G HN 0.516 nan 8.290 nan 0.000 0.527 93 D N 0.708 121.110 120.400 0.004 0.000 2.463 93 D HA 0.474 5.111 4.640 -0.004 0.000 0.224 93 D C 1.277 177.577 176.300 -0.000 0.000 1.174 93 D CA 0.599 54.601 54.000 0.004 0.000 0.829 93 D CB 0.397 41.203 40.800 0.009 0.000 0.993 93 D HN 0.681 nan 8.370 nan 0.000 0.497 94 A N 1.341 124.160 122.820 -0.002 0.000 2.981 94 A HA 0.440 4.757 4.320 -0.004 0.000 0.280 94 A C 0.283 177.862 177.584 -0.009 0.000 1.743 94 A CA -0.177 51.856 52.037 -0.007 0.000 1.430 94 A CB -0.647 18.347 19.000 -0.010 0.000 1.085 94 A HN 0.084 nan 8.150 nan 0.000 0.597 95 S N 0.315 116.007 115.700 -0.013 0.000 2.543 95 S HA 0.395 4.862 4.470 -0.004 0.000 0.274 95 S C 0.113 174.674 174.600 -0.065 0.000 1.149 95 S CA -0.581 57.608 58.200 -0.017 0.000 0.866 95 S CB 0.627 63.820 63.200 -0.012 0.000 1.111 95 S HN 0.571 nan 8.310 nan 0.000 0.457 96 L N 2.832 123.998 121.223 -0.095 0.000 2.083 96 L HA 0.181 4.518 4.340 -0.004 0.000 0.209 96 L C 2.314 178.897 176.870 -0.479 0.000 1.083 96 L CA 2.716 57.346 54.840 -0.349 0.000 0.752 96 L CB -1.160 40.639 42.059 -0.432 0.000 0.899 96 L HN 1.058 nan 8.230 nan 0.000 0.433 97 G N -0.902 107.744 108.800 -0.256 0.000 2.446 97 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.217 97 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.217 97 G C 1.482 176.358 174.900 -0.039 0.000 1.168 97 G CA 1.070 46.094 45.100 -0.126 0.000 0.771 97 G HN 0.301 nan 8.290 nan 0.000 0.551 98 M N -0.167 119.410 119.600 -0.039 0.000 2.319 98 M HA 0.130 4.608 4.480 -0.004 0.000 0.265 98 M C 2.416 178.731 176.300 0.026 0.000 1.068 98 M CA 0.555 55.858 55.300 0.004 0.000 1.118 98 M CB -0.824 31.778 32.600 0.003 0.000 1.395 98 M HN 0.292 nan 8.290 nan 0.000 0.435 99 L N 0.137 121.353 121.223 -0.012 0.000 2.046 99 L HA -0.130 4.208 4.340 -0.004 0.000 0.208 99 L C 1.944 178.940 176.870 0.209 0.000 1.077 99 L CA 1.866 56.737 54.840 0.052 0.000 0.747 99 L CB -0.822 41.230 42.059 -0.012 0.000 0.896 99 L HN 0.068 nan 8.230 nan 0.000 0.432 100 F N 0.061 120.013 119.950 0.004 0.000 2.293 100 F HA -0.040 4.485 4.527 -0.004 0.000 0.300 100 F C 2.722 178.520 175.800 -0.004 0.000 1.086 100 F CA 1.094 59.081 58.000 -0.021 0.000 1.375 100 F CB -1.045 37.934 39.000 -0.035 0.000 1.045 100 F HN 0.216 nan 8.300 nan 0.000 0.516 101 R N 0.957 121.573 120.500 0.194 0.000 2.081 101 R HA -0.176 4.161 4.340 -0.004 0.000 0.235 101 R C 2.307 178.663 176.300 0.093 0.000 1.131 101 R CA 1.577 57.748 56.100 0.120 0.000 0.960 101 R CB -0.233 30.111 30.300 0.074 0.000 0.856 101 R HN 0.166 nan 8.270 nan 0.000 0.436 102 K N 0.386 120.845 120.400 0.097 0.000 2.097 102 K HA -0.167 4.150 4.320 -0.004 0.000 0.206 102 K C 2.113 178.766 176.600 0.088 0.000 1.049 102 K CA 1.286 57.624 56.287 0.085 0.000 0.933 102 K CB -0.167 32.385 32.500 0.086 0.000 0.717 102 K HN 0.157 nan 8.250 nan 0.000 0.442 103 L N 1.010 122.294 121.223 0.101 0.000 2.012 103 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 103 L C 1.931 178.809 176.870 0.013 0.000 1.073 103 L CA 1.924 56.797 54.840 0.055 0.000 0.748 103 L CB -0.737 41.306 42.059 -0.028 0.000 0.891 103 L HN 0.061 nan 8.230 nan 0.000 0.431 104 S N -0.741 114.964 115.700 0.007 0.000 2.399 104 S HA -0.183 4.285 4.470 -0.004 0.000 0.231 104 S C 1.721 176.338 174.600 0.030 0.000 1.022 104 S CA 1.387 59.590 58.200 0.005 0.000 0.983 104 S CB -0.295 62.939 63.200 0.055 0.000 0.803 104 S HN 0.629 nan 8.310 nan 0.000 0.480 105 Q N 0.166 119.992 119.800 0.043 0.000 2.360 105 Q HA 0.236 4.574 4.340 -0.004 0.000 0.202 105 Q C -0.226 175.802 176.000 0.047 0.000 0.915 105 Q CA -0.314 55.514 55.803 0.043 0.000 0.943 105 Q CB 0.008 28.772 28.738 0.042 0.000 1.064 105 Q HN 0.324 nan 8.270 nan 0.000 0.511 106 L N 2.311 123.567 121.223 0.055 0.000 2.514 106 L HA -0.013 4.324 4.340 -0.004 0.000 0.280 106 L C -1.591 175.312 176.870 0.054 0.000 1.223 106 L CA -0.763 54.116 54.840 0.065 0.000 0.864 106 L CB 0.549 42.661 42.059 0.087 0.000 1.118 106 L HN -0.045 nan 8.230 nan 0.000 0.494 107 P HA -0.043 nan 4.420 nan 0.000 0.219 107 P C -0.227 177.099 177.300 0.043 0.000 1.150 107 P CA 0.917 64.043 63.100 0.044 0.000 0.814 107 P CB -0.058 31.667 31.700 0.041 0.000 0.787 108 A N 0.489 123.336 122.820 0.046 0.000 2.440 108 A HA 0.261 4.579 4.320 -0.004 0.000 0.251 108 A C 0.224 177.831 177.584 0.039 0.000 1.089 108 A CA -0.259 51.799 52.037 0.035 0.000 0.779 108 A CB -0.029 18.989 19.000 0.030 0.000 1.022 108 A HN -0.050 nan 8.150 nan 0.000 0.492 109 V N 3.072 123.003 119.914 0.028 0.000 2.521 109 V HA 0.316 4.433 4.120 -0.004 0.000 0.286 109 V C 0.959 177.072 176.094 0.033 0.000 1.034 109 V CA 0.537 62.856 62.300 0.032 0.000 1.045 109 V CB 0.605 32.444 31.823 0.028 0.000 0.974 109 V HN 1.017 nan 8.190 nan 0.000 0.480 110 T N 3.794 118.385 114.554 0.062 0.000 2.797 110 T HA 0.778 5.126 4.350 -0.004 0.000 0.279 110 T C -0.719 174.052 174.700 0.119 0.000 0.991 110 T CA -0.572 61.597 62.100 0.115 0.000 0.979 110 T CB 1.168 70.178 68.868 0.237 0.000 0.943 110 T HN 0.348 nan 8.240 nan 0.000 0.444 111 I N 2.472 123.133 120.570 0.151 0.000 2.418 111 I HA 0.570 4.738 4.170 -0.004 0.000 0.287 111 I C 0.225 176.511 176.117 0.282 0.000 1.008 111 I CA -1.290 60.120 61.300 0.182 0.000 1.104 111 I CB 1.761 39.884 38.000 0.204 0.000 1.264 111 I HN 0.879 nan 8.210 nan 0.000 0.438 112 A N 6.358 129.309 122.820 0.218 0.000 2.260 112 A HA 0.452 4.770 4.320 -0.004 0.000 0.308 112 A C -0.237 177.493 177.584 0.244 0.000 1.254 112 A CA -0.479 51.715 52.037 0.261 0.000 0.874 112 A CB 0.490 19.510 19.000 0.033 0.000 1.153 112 A HN 0.732 nan 8.150 nan 0.000 0.527 113 K N 3.355 123.970 120.400 0.359 0.000 2.334 113 K HA 0.492 4.810 4.320 -0.004 0.000 0.265 113 K C -1.500 175.307 176.600 0.344 0.000 1.039 113 K CA -0.527 55.955 56.287 0.325 0.000 0.920 113 K CB 0.641 33.314 32.500 0.288 0.000 1.160 113 K HN 0.572 nan 8.250 nan 0.000 0.451 114 L N 4.594 125.945 121.223 0.214 0.000 2.296 114 L HA 0.429 4.767 4.340 -0.004 0.000 0.286 114 L C 0.138 177.089 176.870 0.135 0.000 1.023 114 L CA 0.214 55.162 54.840 0.181 0.000 0.812 114 L CB 1.139 43.193 42.059 -0.009 0.000 1.223 114 L HN 0.719 nan 8.230 nan 0.000 0.421 115 R N 3.170 123.759 120.500 0.149 0.000 2.549 115 R HA 0.430 4.767 4.340 -0.004 0.000 0.344 115 R C 0.006 176.316 176.300 0.017 0.000 0.979 115 R CA 0.315 56.455 56.100 0.066 0.000 1.140 115 R CB 1.287 31.622 30.300 0.058 0.000 1.377 115 R HN 0.902 nan 8.270 nan 0.000 0.541 116 G N 0.168 108.981 108.800 0.022 0.000 2.677 116 G HA2 0.321 4.279 3.960 -0.004 0.000 0.283 116 G HA3 0.321 4.279 3.960 -0.004 0.000 0.283 116 G C -1.372 173.498 174.900 -0.050 0.000 1.221 116 G CA -0.840 44.228 45.100 -0.053 0.000 0.851 116 G HN -0.004 nan 8.290 nan 0.000 0.504 117 R N -0.024 120.414 120.500 -0.105 0.000 2.308 117 R HA 0.637 4.975 4.340 -0.004 0.000 0.305 117 R C -0.360 176.039 176.300 0.164 0.000 1.053 117 R CA 0.101 56.195 56.100 -0.010 0.000 0.957 117 R CB 1.543 31.799 30.300 -0.072 0.000 1.022 117 R HN 0.631 nan 8.270 nan 0.000 0.461 118 A N 4.087 126.972 122.820 0.108 0.000 2.375 118 A HA 0.494 4.812 4.320 -0.004 0.000 0.291 118 A C -0.603 177.062 177.584 0.135 0.000 1.160 118 A CA -0.833 51.287 52.037 0.139 0.000 0.747 118 A CB 0.796 19.792 19.000 -0.008 0.000 1.170 118 A HN 0.709 nan 8.150 nan 0.000 0.458 119 R N 1.355 121.984 120.500 0.216 0.000 2.807 119 R HA 0.758 5.096 4.340 -0.004 0.000 0.276 119 R C 0.867 177.309 176.300 0.237 0.000 0.979 119 R CA -0.034 56.202 56.100 0.227 0.000 0.928 119 R CB 1.941 32.395 30.300 0.258 0.000 1.191 119 R HN 1.590 nan 8.270 nan 0.000 0.471 120 G N 1.127 110.060 108.800 0.222 0.000 2.561 120 G HA2 -0.441 3.517 3.960 -0.004 0.000 0.289 120 G HA3 -0.441 3.517 3.960 -0.004 0.000 0.289 120 G C 0.806 175.791 174.900 0.141 0.000 1.169 120 G CA 0.490 45.696 45.100 0.176 0.000 0.980 120 G HN 0.711 nan 8.290 nan 0.000 0.550 121 A N 0.360 123.235 122.820 0.092 0.000 2.121 121 A HA 0.332 4.649 4.320 -0.004 0.000 0.218 121 A C 2.777 180.467 177.584 0.177 0.000 1.154 121 A CA 2.264 54.366 52.037 0.109 0.000 0.679 121 A CB -0.983 17.987 19.000 -0.050 0.000 0.795 121 A HN 2.102 nan 8.150 nan 0.000 0.458 122 G N -0.614 108.286 108.800 0.168 0.000 2.404 122 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.215 122 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.215 122 G C 1.929 176.951 174.900 0.202 0.000 1.174 122 G CA 1.379 46.653 45.100 0.290 0.000 0.780 122 G HN 0.585 nan 8.290 nan 0.000 0.537 123 S N 0.381 116.185 115.700 0.173 0.000 2.368 123 S HA -0.105 4.363 4.470 -0.004 0.000 0.225 123 S C 2.219 176.889 174.600 0.116 0.000 1.030 123 S CA 1.827 60.130 58.200 0.173 0.000 0.999 123 S CB -0.338 63.064 63.200 0.336 0.000 0.844 123 S HN 0.563 nan 8.310 nan 0.000 0.459 124 E N -0.265 120.006 120.200 0.120 0.000 2.110 124 E HA -0.132 4.216 4.350 -0.004 0.000 0.193 124 E C 1.712 178.178 176.600 -0.222 0.000 0.988 124 E CA 1.337 57.776 56.400 0.065 0.000 0.804 124 E CB -0.303 29.542 29.700 0.241 0.000 0.745 124 E HN 0.710 nan 8.360 nan 0.000 0.458 125 F N 1.536 121.191 119.950 -0.492 0.000 2.102 125 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 125 F C 1.882 177.331 175.800 -0.586 0.000 1.105 125 F CA 1.368 58.787 58.000 -0.968 0.000 1.239 125 F CB -0.118 38.515 39.000 -0.612 0.000 0.991 125 F HN -0.097 nan 8.300 nan 0.000 0.474 126 L N -0.030 121.023 121.223 -0.284 0.000 2.042 126 L HA -0.252 4.086 4.340 -0.004 0.000 0.210 126 L C 2.487 179.136 176.870 -0.369 0.000 1.076 126 L CA 1.286 55.932 54.840 -0.324 0.000 0.749 126 L CB -0.966 40.953 42.059 -0.233 0.000 0.893 126 L HN 0.240 nan 8.230 nan 0.000 0.432 127 L N -0.245 120.778 121.223 -0.333 0.000 2.191 127 L HA -0.163 4.175 4.340 -0.004 0.000 0.212 127 L C 2.760 179.157 176.870 -0.789 0.000 1.103 127 L CA 0.957 55.527 54.840 -0.451 0.000 0.769 127 L CB -0.616 41.223 42.059 -0.366 0.000 0.908 127 L HN 0.250 nan 8.230 nan 0.000 0.438 128 A N -1.284 121.102 122.820 -0.724 0.000 2.067 128 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 128 A C 1.366 178.673 177.584 -0.462 0.000 1.156 128 A CA 0.144 51.822 52.037 -0.598 0.000 0.683 128 A CB -0.601 18.088 19.000 -0.518 0.000 0.808 128 A HN 0.424 nan 8.150 nan 0.000 0.455 129 C N 0.320 119.308 119.300 -0.520 0.000 2.705 129 C HA 0.165 4.623 4.460 -0.004 0.000 0.365 129 C C 1.476 176.349 174.990 -0.195 0.000 1.353 129 C CA -0.238 58.591 59.018 -0.315 0.000 2.339 129 C CB 0.136 27.718 27.740 -0.263 0.000 2.576 129 C HN 0.608 nan 8.230 nan 0.000 0.716 130 D N 0.099 120.443 120.400 -0.092 0.000 2.162 130 D HA 0.035 4.673 4.640 -0.004 0.000 0.203 130 D C 0.254 176.502 176.300 -0.087 0.000 0.967 130 D CA 1.403 55.366 54.000 -0.062 0.000 0.840 130 D CB 0.093 40.889 40.800 -0.007 0.000 0.972 130 D HN 0.551 nan 8.370 nan 0.000 0.482 131 M N -0.611 118.920 119.600 -0.115 0.000 2.484 131 M HA 0.437 4.914 4.480 -0.004 0.000 0.289 131 M C -0.918 175.164 176.300 -0.363 0.000 1.206 131 M CA -0.586 54.561 55.300 -0.254 0.000 0.892 131 M CB 3.475 35.956 32.600 -0.198 0.000 1.712 131 M HN -0.440 nan 8.290 nan 0.000 0.462 132 R N 1.373 121.520 120.500 -0.589 0.000 2.476 132 R HA 0.710 5.048 4.340 -0.004 0.000 0.305 132 R C -1.883 174.020 176.300 -0.663 0.000 0.965 132 R CA -0.301 55.532 56.100 -0.445 0.000 0.867 132 R CB 1.745 31.905 30.300 -0.235 0.000 1.176 132 R HN 0.449 nan 8.270 nan 0.000 0.447 133 F N 1.325 121.327 119.950 0.085 0.000 2.529 133 F HA 0.689 5.213 4.527 -0.004 0.000 0.320 133 F C 0.059 175.890 175.800 0.051 0.000 1.118 133 F CA -0.898 57.160 58.000 0.097 0.000 0.915 133 F CB 2.245 41.373 39.000 0.213 0.000 1.161 133 F HN 0.498 nan 8.300 nan 0.000 0.445 134 A N 1.422 124.342 122.820 0.167 0.000 2.386 134 A HA 0.633 4.951 4.320 -0.004 0.000 0.311 134 A C -0.374 177.234 177.584 0.041 0.000 1.068 134 A CA -0.830 51.246 52.037 0.065 0.000 0.743 134 A CB 1.412 20.404 19.000 -0.014 0.000 1.258 134 A HN 0.655 nan 8.150 nan 0.000 0.429 135 S N 1.075 116.792 115.700 0.029 0.000 2.498 135 S HA 0.062 4.530 4.470 -0.004 0.000 0.281 135 S C 1.398 175.987 174.600 -0.020 0.000 1.265 135 S CA -0.031 58.172 58.200 0.004 0.000 1.071 135 S CB 0.066 63.270 63.200 0.006 0.000 0.894 135 S HN 0.788 nan 8.310 nan 0.000 0.491 136 R N 3.466 123.949 120.500 -0.028 0.000 2.091 136 R HA -0.151 4.187 4.340 -0.004 0.000 0.238 136 R C 1.509 177.788 176.300 -0.036 0.000 1.136 136 R CA 2.312 58.392 56.100 -0.034 0.000 0.959 136 R CB -0.182 30.096 30.300 -0.036 0.000 0.856 136 R HN 0.732 nan 8.270 nan 0.000 0.437 137 E N -0.445 119.735 120.200 -0.033 0.000 2.158 137 E HA -0.045 4.303 4.350 -0.004 0.000 0.191 137 E C 1.093 177.668 176.600 -0.042 0.000 0.982 137 E CA 1.076 57.455 56.400 -0.035 0.000 0.823 137 E CB 0.214 29.896 29.700 -0.030 0.000 0.766 137 E HN 0.393 nan 8.360 nan 0.000 0.468 138 N N -0.768 117.907 118.700 -0.042 0.000 2.297 138 N HA 0.175 4.913 4.740 -0.004 0.000 0.208 138 N C -0.295 175.178 175.510 -0.061 0.000 1.176 138 N CA 0.262 53.281 53.050 -0.052 0.000 0.882 138 N CB 0.692 39.153 38.487 -0.043 0.000 1.134 138 N HN 0.010 nan 8.380 nan 0.000 0.489 139 A N 1.812 124.600 122.820 -0.053 0.000 2.450 139 A HA 0.488 4.806 4.320 -0.004 0.000 0.255 139 A C -0.154 177.371 177.584 -0.098 0.000 1.096 139 A CA 0.263 52.261 52.037 -0.066 0.000 0.778 139 A CB 0.184 19.147 19.000 -0.061 0.000 1.031 139 A HN 0.055 nan 8.150 nan 0.000 0.494 140 I N 2.909 123.412 120.570 -0.111 0.000 2.533 140 I HA 0.388 4.556 4.170 -0.004 0.000 0.290 140 I C -0.618 175.396 176.117 -0.171 0.000 1.056 140 I CA -0.211 61.014 61.300 -0.125 0.000 1.057 140 I CB 1.554 39.503 38.000 -0.085 0.000 1.240 140 I HN 0.549 nan 8.210 nan 0.000 0.423 141 L N 4.530 125.578 121.223 -0.292 0.000 2.362 141 L HA 0.933 5.270 4.340 -0.004 0.000 0.271 141 L C 0.122 176.816 176.870 -0.294 0.000 1.002 141 L CA -0.324 54.225 54.840 -0.484 0.000 0.818 141 L CB 2.454 43.753 42.059 -1.268 0.000 1.298 141 L HN 0.766 nan 8.230 nan 0.000 0.420 142 G N 0.933 109.716 108.800 -0.028 0.000 2.673 142 G HA2 0.505 4.463 3.960 -0.004 0.000 0.292 142 G HA3 0.505 4.463 3.960 -0.004 0.000 0.292 142 G C -1.842 173.277 174.900 0.365 0.000 1.450 142 G CA -0.383 44.870 45.100 0.256 0.000 0.837 142 G HN 0.251 nan 8.290 nan 0.000 0.505 143 Q N 1.145 121.173 119.800 0.381 0.000 2.700 143 Q HA 0.260 4.598 4.340 -0.004 0.000 0.249 143 Q C -2.049 174.070 176.000 0.197 0.000 1.033 143 Q CA -1.786 54.173 55.803 0.261 0.000 0.804 143 Q CB 2.551 31.406 28.738 0.195 0.000 1.164 143 Q HN 0.455 nan 8.270 nan 0.000 0.500 144 P HA -0.068 nan 4.420 nan 0.000 0.242 144 P C 0.345 177.707 177.300 0.103 0.000 1.197 144 P CA 0.546 63.725 63.100 0.131 0.000 0.765 144 P CB 0.695 32.472 31.700 0.129 0.000 0.936 145 E N 0.225 120.500 120.200 0.126 0.000 2.038 145 E HA -0.127 4.221 4.350 -0.004 0.000 0.195 145 E C 2.130 178.794 176.600 0.106 0.000 1.000 145 E CA 1.227 57.713 56.400 0.145 0.000 0.803 145 E CB -1.172 28.640 29.700 0.187 0.000 0.750 145 E HN 0.018 nan 8.360 nan 0.000 0.448 146 V N 0.608 120.576 119.914 0.090 0.000 2.343 146 V HA -0.208 3.910 4.120 -0.004 0.000 0.247 146 V C 2.256 178.373 176.094 0.038 0.000 1.051 146 V CA 2.002 64.340 62.300 0.063 0.000 1.036 146 V CB -1.074 30.784 31.823 0.059 0.000 0.654 146 V HN 0.473 nan 8.190 nan 0.000 0.451 147 G N -0.315 108.508 108.800 0.038 0.000 2.442 147 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.219 147 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.219 147 G C 1.558 176.446 174.900 -0.020 0.000 1.141 147 G CA 1.034 46.141 45.100 0.011 0.000 0.763 147 G HN 0.507 nan 8.290 nan 0.000 0.554 148 I N -0.009 120.546 120.570 -0.026 0.000 2.333 148 I HA 0.160 4.327 4.170 -0.004 0.000 0.246 148 I C 2.016 178.102 176.117 -0.052 0.000 1.106 148 I CA 1.247 62.503 61.300 -0.074 0.000 1.411 148 I CB 0.150 38.093 38.000 -0.096 0.000 1.082 148 I HN 0.359 nan 8.210 nan 0.000 0.420 149 G N 0.416 109.207 108.800 -0.016 0.000 2.665 149 G HA2 0.238 4.195 3.960 -0.004 0.000 0.220 149 G HA3 0.238 4.195 3.960 -0.004 0.000 0.220 149 G C -0.210 174.685 174.900 -0.008 0.000 1.002 149 G CA -0.165 44.926 45.100 -0.017 0.000 0.893 149 G HN 0.505 nan 8.290 nan 0.000 0.586 150 A N 0.264 123.105 122.820 0.035 0.000 2.498 150 A HA 0.987 5.305 4.320 -0.004 0.000 0.298 150 A C -2.947 174.731 177.584 0.157 0.000 1.075 150 A CA -1.599 50.479 52.037 0.068 0.000 0.714 150 A CB 2.402 21.401 19.000 -0.001 0.000 1.299 150 A HN 0.084 nan 8.150 nan 0.000 0.407 151 P HA 0.330 nan 4.420 nan 0.000 0.275 151 P C -2.752 174.675 177.300 0.213 0.000 1.228 151 P CA -1.276 61.910 63.100 0.144 0.000 0.786 151 P CB -0.271 31.488 31.700 0.099 0.000 0.927 152 P HA 0.032 nan 4.420 nan 0.000 0.264 152 P C 1.033 178.300 177.300 -0.054 0.000 1.183 152 P CA 0.672 63.781 63.100 0.015 0.000 0.763 152 P CB -0.016 31.684 31.700 -0.001 0.000 0.807 153 G N 1.893 110.490 108.800 -0.338 0.000 3.159 153 G HA2 0.278 4.236 3.960 -0.004 0.000 0.232 153 G HA3 0.278 4.236 3.960 -0.004 0.000 0.232 153 G C 0.703 175.464 174.900 -0.231 0.000 1.116 153 G CA 0.345 45.269 45.100 -0.294 0.000 0.767 153 G HN 0.570 nan 8.290 nan 0.000 0.547 154 A N -0.610 122.091 122.820 -0.197 0.000 2.610 154 A HA 0.605 4.923 4.320 -0.004 0.000 0.291 154 A C 1.328 178.969 177.584 0.094 0.000 1.116 154 A CA 0.863 52.842 52.037 -0.098 0.000 0.963 154 A CB 0.033 18.896 19.000 -0.228 0.000 1.220 154 A HN 1.279 nan 8.150 nan 0.000 0.530 155 G N -1.703 107.134 108.800 0.061 0.000 2.367 155 G HA2 0.065 4.023 3.960 -0.004 0.000 0.181 155 G HA3 0.065 4.023 3.960 -0.004 0.000 0.181 155 G C 1.277 176.246 174.900 0.115 0.000 1.000 155 G CA 0.706 45.880 45.100 0.124 0.000 0.693 155 G HN 1.246 nan 8.290 nan 0.000 0.480 156 A N 0.596 123.447 122.820 0.052 0.000 1.908 156 A HA 0.191 4.509 4.320 -0.004 0.000 0.218 156 A C 2.308 179.848 177.584 -0.073 0.000 1.181 156 A CA 1.890 53.917 52.037 -0.017 0.000 0.627 156 A CB -0.400 18.577 19.000 -0.037 0.000 0.818 156 A HN 0.724 nan 8.150 nan 0.000 0.445 157 I N -0.546 119.988 120.570 -0.060 0.000 2.179 157 I HA -0.286 3.882 4.170 -0.004 0.000 0.242 157 I C 2.747 178.803 176.117 -0.100 0.000 1.088 157 I CA 1.305 62.560 61.300 -0.075 0.000 1.357 157 I CB -0.266 37.706 38.000 -0.048 0.000 1.051 157 I HN 0.338 nan 8.210 nan 0.000 0.409 158 Q N -0.210 119.518 119.800 -0.121 0.000 2.049 158 Q HA -0.157 4.181 4.340 -0.004 0.000 0.198 158 Q C 2.241 178.099 176.000 -0.237 0.000 0.971 158 Q CA 1.486 57.171 55.803 -0.196 0.000 0.833 158 Q CB -0.527 28.050 28.738 -0.269 0.000 0.896 158 Q HN 0.624 nan 8.270 nan 0.000 0.434 159 H N 0.304 119.308 119.070 -0.110 0.000 2.333 159 H HA 0.061 4.615 4.556 -0.003 0.000 0.302 159 H C 2.333 177.548 175.328 -0.189 0.000 1.075 159 H CA 0.819 56.787 56.048 -0.134 0.000 1.348 159 H CB -0.001 29.679 29.762 -0.137 0.000 1.393 159 H HN 0.135 nan 8.280 nan 0.000 0.509 160 L N 0.291 121.433 121.223 -0.135 0.000 2.093 160 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 160 L C 2.548 179.298 176.870 -0.200 0.000 1.085 160 L CA 1.249 55.918 54.840 -0.285 0.000 0.755 160 L CB -0.569 41.213 42.059 -0.462 0.000 0.904 160 L HN 0.216 nan 8.230 nan 0.000 0.435 161 T N -0.601 113.863 114.554 -0.150 0.000 2.746 161 T HA -0.180 4.168 4.350 -0.004 0.000 0.267 161 T C 2.036 176.675 174.700 -0.101 0.000 1.039 161 T CA 1.285 63.314 62.100 -0.118 0.000 1.142 161 T CB -0.149 68.660 68.868 -0.098 0.000 0.866 161 T HN 0.314 nan 8.240 nan 0.000 0.444 162 R N 0.278 120.722 120.500 -0.093 0.000 2.090 162 R HA 0.162 4.500 4.340 -0.004 0.000 0.228 162 R C 2.417 178.681 176.300 -0.061 0.000 1.110 162 R CA 0.827 56.886 56.100 -0.070 0.000 0.973 162 R CB -0.345 29.917 30.300 -0.063 0.000 0.869 162 R HN 0.342 nan 8.270 nan 0.000 0.440 163 L N -0.161 121.020 121.223 -0.070 0.000 2.095 163 L HA -0.100 4.237 4.340 -0.004 0.000 0.204 163 L C 1.715 178.542 176.870 -0.072 0.000 1.080 163 L CA 0.749 55.553 54.840 -0.061 0.000 0.759 163 L CB -0.130 41.887 42.059 -0.070 0.000 0.914 163 L HN 0.108 nan 8.230 nan 0.000 0.439 164 L N -0.821 120.334 121.223 -0.114 0.000 2.416 164 L HA 0.309 4.647 4.340 -0.004 0.000 0.216 164 L C 1.024 177.814 176.870 -0.134 0.000 1.098 164 L CA 0.711 55.475 54.840 -0.127 0.000 0.840 164 L CB -0.648 41.309 42.059 -0.170 0.000 0.981 164 L HN 0.294 nan 8.230 nan 0.000 0.462 165 G N -0.594 108.139 108.800 -0.111 0.000 2.758 165 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.686 165 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.686 165 G C 0.607 175.447 174.900 -0.099 0.000 1.389 165 G CA 0.125 45.167 45.100 -0.097 0.000 0.845 165 G HN 0.223 nan 8.290 nan 0.000 0.572 166 R N 0.169 120.623 120.500 -0.077 0.000 2.080 166 R HA -0.086 4.252 4.340 -0.004 0.000 0.236 166 R C 2.869 179.132 176.300 -0.062 0.000 1.137 166 R CA 3.018 59.079 56.100 -0.064 0.000 0.943 166 R CB -0.917 29.355 30.300 -0.048 0.000 0.846 166 R HN 1.053 nan 8.270 nan 0.000 0.431 167 G N 0.197 108.957 108.800 -0.066 0.000 2.421 167 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 167 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 167 G C 1.437 176.305 174.900 -0.054 0.000 1.171 167 G CA 0.667 45.735 45.100 -0.052 0.000 0.775 167 G HN 0.322 nan 8.290 nan 0.000 0.543 168 R N 0.426 120.848 120.500 -0.130 0.000 2.115 168 R HA 0.142 4.480 4.340 -0.004 0.000 0.226 168 R C 2.974 179.251 176.300 -0.038 0.000 1.100 168 R CA 0.921 56.931 56.100 -0.150 0.000 0.980 168 R CB -0.262 29.722 30.300 -0.527 0.000 0.875 168 R HN 0.349 nan 8.270 nan 0.000 0.445 169 A N 1.226 123.987 122.820 -0.099 0.000 1.898 169 A HA -0.109 4.209 4.320 -0.004 0.000 0.216 169 A C 2.132 179.681 177.584 -0.059 0.000 1.181 169 A CA 1.052 53.015 52.037 -0.124 0.000 0.620 169 A CB -0.468 18.449 19.000 -0.138 0.000 0.819 169 A HN 0.160 nan 8.150 nan 0.000 0.442 170 L N -0.741 120.467 121.223 -0.025 0.000 2.046 170 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 170 L C 2.684 179.587 176.870 0.056 0.000 1.077 170 L CA 1.878 56.722 54.840 0.007 0.000 0.747 170 L CB -0.503 41.559 42.059 0.005 0.000 0.896 170 L HN 0.599 nan 8.230 nan 0.000 0.432 171 E N 0.370 120.630 120.200 0.100 0.000 2.038 171 E HA -0.286 4.061 4.350 -0.004 0.000 0.195 171 E C 2.205 178.962 176.600 0.262 0.000 1.000 171 E CA 1.456 57.975 56.400 0.197 0.000 0.803 171 E CB -0.042 29.838 29.700 0.300 0.000 0.750 171 E HN 0.454 nan 8.360 nan 0.000 0.448 172 A N 0.474 123.437 122.820 0.239 0.000 1.877 172 A HA -0.148 4.169 4.320 -0.004 0.000 0.216 172 A C 2.411 180.083 177.584 0.146 0.000 1.186 172 A CA 1.722 53.878 52.037 0.199 0.000 0.620 172 A CB -0.663 18.188 19.000 -0.247 0.000 0.822 172 A HN 0.249 nan 8.150 nan 0.000 0.443 173 V N -0.225 119.711 119.914 0.036 0.000 2.488 173 V HA -0.143 3.975 4.120 -0.004 0.000 0.246 173 V C 2.434 178.572 176.094 0.073 0.000 1.046 173 V CA 1.677 63.996 62.300 0.033 0.000 1.053 173 V CB -0.583 31.227 31.823 -0.021 0.000 0.679 173 V HN 0.532 nan 8.190 nan 0.000 0.458 174 L N 0.369 121.637 121.223 0.075 0.000 2.270 174 L HA -0.044 4.293 4.340 -0.004 0.000 0.210 174 L C 2.659 179.578 176.870 0.082 0.000 1.104 174 L CA 1.596 56.476 54.840 0.067 0.000 0.804 174 L CB -0.806 41.283 42.059 0.051 0.000 0.937 174 L HN 0.536 nan 8.230 nan 0.000 0.450 175 T N -4.898 109.727 114.554 0.118 0.000 3.043 175 T HA -0.026 4.322 4.350 -0.004 0.000 0.263 175 T C 1.245 176.016 174.700 0.119 0.000 1.094 175 T CA 0.637 62.804 62.100 0.111 0.000 1.127 175 T CB 0.035 68.980 68.868 0.128 0.000 0.905 175 T HN 0.193 nan 8.240 nan 0.000 0.490 176 S N 0.721 116.519 115.700 0.164 0.000 3.445 176 S HA -0.169 4.298 4.470 -0.004 0.000 0.319 176 S C 0.480 175.195 174.600 0.191 0.000 1.209 176 S CA 0.559 58.864 58.200 0.175 0.000 0.934 176 S CB -2.038 61.228 63.200 0.111 0.000 0.999 176 S HN 0.785 nan 8.310 nan 0.000 0.582 177 S N 1.605 117.441 115.700 0.226 0.000 2.603 177 S HA 0.326 4.793 4.470 -0.004 0.000 0.268 177 S C 0.233 174.960 174.600 0.212 0.000 1.317 177 S CA -0.695 57.580 58.200 0.125 0.000 1.012 177 S CB 0.519 63.697 63.200 -0.037 0.000 0.926 177 S HN 0.298 nan 8.310 nan 0.000 0.539 178 D N 0.687 121.120 120.400 0.055 0.000 2.302 178 D HA 0.392 5.030 4.640 -0.004 0.000 0.248 178 D C -0.912 175.334 176.300 -0.090 0.000 1.094 178 D CA 0.258 54.300 54.000 0.070 0.000 0.897 178 D CB 0.476 41.281 40.800 0.008 0.000 1.200 178 D HN 0.287 nan 8.370 nan 0.000 0.429 179 F N 1.234 121.074 119.950 -0.183 0.000 2.493 179 F HA 0.144 4.668 4.527 -0.004 0.000 0.329 179 F C 0.644 176.294 175.800 -0.250 0.000 1.126 179 F CA -1.204 56.656 58.000 -0.234 0.000 0.937 179 F CB 1.446 40.249 39.000 -0.327 0.000 1.146 179 F HN 0.157 nan 8.300 nan 0.000 0.442 180 D N 1.991 122.349 120.400 -0.071 0.000 2.398 180 D HA 0.276 4.914 4.640 -0.004 0.000 0.247 180 D C 1.016 177.272 176.300 -0.074 0.000 1.227 180 D CA -0.294 53.658 54.000 -0.080 0.000 0.980 180 D CB 0.749 41.502 40.800 -0.078 0.000 1.106 180 D HN 0.506 nan 8.370 nan 0.000 0.493 181 A N 0.365 123.140 122.820 -0.074 0.000 1.902 181 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 181 A C 1.722 179.287 177.584 -0.031 0.000 1.181 181 A CA 1.695 53.692 52.037 -0.067 0.000 0.623 181 A CB -0.718 18.250 19.000 -0.052 0.000 0.818 181 A HN 0.607 nan 8.150 nan 0.000 0.443 182 D N -0.558 119.829 120.400 -0.023 0.000 2.117 182 D HA -0.112 4.526 4.640 -0.004 0.000 0.197 182 D C 1.830 178.144 176.300 0.023 0.000 0.987 182 D CA 1.146 55.146 54.000 -0.000 0.000 0.829 182 D CB -0.341 40.455 40.800 -0.007 0.000 0.961 182 D HN 0.328 nan 8.370 nan 0.000 0.460 183 L N 0.815 122.041 121.223 0.005 0.000 2.056 183 L HA -0.001 4.337 4.340 -0.004 0.000 0.207 183 L C 2.123 179.034 176.870 0.068 0.000 1.078 183 L CA 1.487 56.333 54.840 0.010 0.000 0.749 183 L CB -0.759 41.263 42.059 -0.063 0.000 0.901 183 L HN -0.041 nan 8.230 nan 0.000 0.433 184 A N -0.837 122.018 122.820 0.059 0.000 1.908 184 A HA -0.294 4.024 4.320 -0.004 0.000 0.218 184 A C 2.335 180.008 177.584 0.149 0.000 1.181 184 A CA 1.991 54.069 52.037 0.069 0.000 0.627 184 A CB -0.730 18.176 19.000 -0.157 0.000 0.818 184 A HN 0.615 nan 8.150 nan 0.000 0.445 185 E N -0.364 119.893 120.200 0.095 0.000 2.051 185 E HA -0.219 4.128 4.350 -0.004 0.000 0.192 185 E C 2.267 178.959 176.600 0.153 0.000 0.991 185 E CA 1.117 57.581 56.400 0.107 0.000 0.799 185 E CB -0.113 29.628 29.700 0.069 0.000 0.748 185 E HN 0.605 nan 8.360 nan 0.000 0.449 186 R N -0.780 119.826 120.500 0.177 0.000 2.105 186 R HA -0.163 4.175 4.340 -0.004 0.000 0.239 186 R C 2.156 178.658 176.300 0.337 0.000 1.135 186 R CA 1.564 57.801 56.100 0.228 0.000 0.967 186 R CB -0.273 30.172 30.300 0.241 0.000 0.861 186 R HN 0.286 nan 8.270 nan 0.000 0.442 187 Y N -0.807 119.568 120.300 0.124 0.000 2.516 187 Y HA 0.117 4.665 4.550 -0.003 0.000 0.291 187 Y C 1.772 177.715 175.900 0.072 0.000 1.131 187 Y CA 0.880 59.047 58.100 0.111 0.000 1.281 187 Y CB 0.156 38.709 38.460 0.156 0.000 1.013 187 Y HN 0.331 nan 8.280 nan 0.000 0.554 188 G N -1.936 107.003 108.800 0.231 0.000 2.159 188 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.227 188 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.227 188 G C 1.031 176.024 174.900 0.154 0.000 0.986 188 G CA 0.309 45.489 45.100 0.135 0.000 0.651 188 G HN 0.419 nan 8.290 nan 0.000 0.523 189 W N 1.049 122.341 121.300 -0.013 0.000 2.436 189 W HA 0.335 4.993 4.660 -0.002 0.000 0.284 189 W C 1.171 177.633 176.519 -0.095 0.000 1.225 189 W CA 1.995 59.297 57.345 -0.073 0.000 1.271 189 W CB -0.105 29.287 29.460 -0.115 0.000 1.114 189 W HN 0.708 nan 8.180 nan 0.000 0.559 190 V N -1.434 118.584 119.914 0.174 0.000 2.960 190 V HA 0.447 4.565 4.120 -0.004 0.000 0.315 190 V C 0.810 176.900 176.094 -0.007 0.000 1.087 190 V CA -0.718 61.593 62.300 0.017 0.000 0.982 190 V CB 1.501 33.303 31.823 -0.034 0.000 1.039 190 V HN -0.159 nan 8.190 nan 0.000 0.437 191 N N 0.965 119.593 118.700 -0.119 0.000 2.106 191 N HA 0.078 4.815 4.740 -0.004 0.000 0.188 191 N C 0.557 176.125 175.510 0.096 0.000 1.029 191 N CA 1.460 54.475 53.050 -0.057 0.000 0.848 191 N CB -0.201 38.142 38.487 -0.240 0.000 1.007 191 N HN 0.710 nan 8.380 nan 0.000 0.423 192 R N -1.254 119.342 120.500 0.159 0.000 2.643 192 R HA 0.593 4.931 4.340 -0.004 0.000 0.269 192 R C -1.697 174.677 176.300 0.124 0.000 1.037 192 R CA -0.676 55.528 56.100 0.173 0.000 0.894 192 R CB 1.989 32.419 30.300 0.217 0.000 1.238 192 R HN 0.083 nan 8.270 nan 0.000 0.459 193 A N 2.230 125.073 122.820 0.038 0.000 2.301 193 A HA 0.636 4.953 4.320 -0.004 0.000 0.298 193 A C -0.622 176.921 177.584 -0.068 0.000 1.185 193 A CA -0.394 51.641 52.037 -0.002 0.000 0.830 193 A CB 0.935 19.929 19.000 -0.010 0.000 1.112 193 A HN 0.312 nan 8.150 nan 0.000 0.508 194 V N 4.049 123.909 119.914 -0.090 0.000 2.735 194 V HA 0.398 4.516 4.120 -0.004 0.000 0.310 194 V C -2.507 173.526 176.094 -0.101 0.000 1.061 194 V CA -1.894 60.298 62.300 -0.181 0.000 0.913 194 V CB 2.029 33.669 31.823 -0.305 0.000 1.005 194 V HN 0.778 nan 8.190 nan 0.000 0.428 195 P HA 0.067 nan 4.420 nan 0.000 0.266 195 P C 0.442 177.718 177.300 -0.040 0.000 1.195 195 P CA 0.256 63.321 63.100 -0.057 0.000 0.768 195 P CB 0.635 32.303 31.700 -0.053 0.000 0.838 196 D N 3.139 123.524 120.400 -0.025 0.000 2.158 196 D HA -0.215 4.423 4.640 -0.004 0.000 0.197 196 D C 1.773 178.070 176.300 -0.005 0.000 0.995 196 D CA 1.773 55.766 54.000 -0.011 0.000 0.846 196 D CB -0.167 40.626 40.800 -0.011 0.000 0.941 196 D HN 0.370 nan 8.370 nan 0.000 0.456 197 A N -0.231 122.582 122.820 -0.011 0.000 2.121 197 A HA -0.087 4.230 4.320 -0.004 0.000 0.218 197 A C 1.834 179.418 177.584 -0.001 0.000 1.154 197 A CA 1.116 53.149 52.037 -0.006 0.000 0.679 197 A CB -0.254 18.741 19.000 -0.009 0.000 0.795 197 A HN 0.317 nan 8.150 nan 0.000 0.458 198 E N -1.239 118.957 120.200 -0.006 0.000 2.460 198 E HA 0.085 4.433 4.350 -0.004 0.000 0.200 198 E C 1.590 178.212 176.600 0.038 0.000 1.011 198 E CA -0.090 56.314 56.400 0.006 0.000 0.912 198 E CB 0.047 29.732 29.700 -0.026 0.000 0.953 198 E HN 0.447 nan 8.360 nan 0.000 0.494 199 L N 1.792 123.032 121.223 0.028 0.000 2.012 199 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 199 L C 1.445 178.383 176.870 0.113 0.000 1.073 199 L CA 1.954 56.837 54.840 0.072 0.000 0.748 199 L CB -0.213 41.883 42.059 0.062 0.000 0.891 199 L HN -0.022 nan 8.230 nan 0.000 0.431 200 D N 0.012 120.454 120.400 0.071 0.000 2.097 200 D HA -0.174 4.464 4.640 -0.004 0.000 0.195 200 D C 2.287 178.611 176.300 0.040 0.000 0.989 200 D CA 1.690 55.722 54.000 0.054 0.000 0.827 200 D CB -0.228 40.590 40.800 0.030 0.000 0.966 200 D HN 0.629 nan 8.370 nan 0.000 0.456 201 E N 0.519 120.744 120.200 0.042 0.000 2.072 201 E HA -0.161 4.186 4.350 -0.004 0.000 0.191 201 E C 1.862 178.473 176.600 0.018 0.000 0.985 201 E CA 0.875 57.288 56.400 0.021 0.000 0.801 201 E CB -1.210 28.505 29.700 0.026 0.000 0.750 201 E HN 0.360 nan 8.360 nan 0.000 0.452 202 F N 0.923 120.814 119.950 -0.097 0.000 2.102 202 F HA -0.146 4.378 4.527 -0.005 0.000 0.298 202 F C 2.430 178.103 175.800 -0.211 0.000 1.105 202 F CA 1.963 59.868 58.000 -0.159 0.000 1.239 202 F CB -0.297 38.591 39.000 -0.186 0.000 0.991 202 F HN 0.093 nan 8.300 nan 0.000 0.474 203 V N 0.546 120.391 119.914 -0.115 0.000 2.358 203 V HA -0.272 3.845 4.120 -0.004 0.000 0.246 203 V C 2.744 178.733 176.094 -0.174 0.000 1.047 203 V CA 1.692 63.884 62.300 -0.180 0.000 1.035 203 V CB -1.560 30.299 31.823 0.061 0.000 0.658 203 V HN 0.497 nan 8.190 nan 0.000 0.452 204 A N 0.550 123.303 122.820 -0.112 0.000 1.933 204 A HA -0.097 4.221 4.320 -0.004 0.000 0.218 204 A C 2.401 179.894 177.584 -0.151 0.000 1.175 204 A CA 1.965 53.940 52.037 -0.103 0.000 0.628 204 A CB -1.141 17.820 19.000 -0.066 0.000 0.814 204 A HN 0.526 nan 8.150 nan 0.000 0.444 205 G N 0.033 108.713 108.800 -0.200 0.000 2.404 205 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.215 205 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.215 205 G C 1.531 176.270 174.900 -0.269 0.000 1.174 205 G CA 1.078 46.047 45.100 -0.219 0.000 0.780 205 G HN 0.465 nan 8.290 nan 0.000 0.537 206 I N 1.507 121.847 120.570 -0.383 0.000 2.163 206 I HA -0.220 3.948 4.170 -0.004 0.000 0.243 206 I C 3.301 179.283 176.117 -0.225 0.000 1.085 206 I CA 1.120 62.216 61.300 -0.340 0.000 1.347 206 I CB -0.202 37.535 38.000 -0.439 0.000 1.044 206 I HN 0.246 nan 8.210 nan 0.000 0.408 207 A N 0.587 123.297 122.820 -0.183 0.000 1.933 207 A HA -0.168 4.150 4.320 -0.004 0.000 0.218 207 A C 2.527 180.007 177.584 -0.174 0.000 1.175 207 A CA 1.855 53.807 52.037 -0.141 0.000 0.628 207 A CB -0.830 18.109 19.000 -0.102 0.000 0.814 207 A HN 0.448 nan 8.150 nan 0.000 0.444 208 A N -0.409 122.304 122.820 -0.178 0.000 1.902 208 A HA -0.147 4.171 4.320 -0.004 0.000 0.217 208 A C 2.202 179.633 177.584 -0.255 0.000 1.181 208 A CA 1.377 53.307 52.037 -0.180 0.000 0.623 208 A CB -0.470 18.445 19.000 -0.142 0.000 0.818 208 A HN 0.413 nan 8.150 nan 0.000 0.443 209 R N -0.567 119.757 120.500 -0.294 0.000 2.143 209 R HA -0.204 4.134 4.340 -0.004 0.000 0.239 209 R C 2.141 177.930 176.300 -0.851 0.000 1.126 209 R CA 2.231 58.063 56.100 -0.446 0.000 0.927 209 R CB -0.926 29.166 30.300 -0.346 0.000 0.860 209 R HN 0.654 nan 8.270 nan 0.000 0.433 210 M N 0.630 119.835 119.600 -0.658 0.000 2.349 210 M HA -0.083 4.394 4.480 -0.004 0.000 0.266 210 M C 2.300 178.339 176.300 -0.434 0.000 1.076 210 M CA 1.407 56.292 55.300 -0.692 0.000 1.126 210 M CB -0.322 32.122 32.600 -0.260 0.000 1.392 210 M HN 0.202 nan 8.290 nan 0.000 0.440 211 S N 0.511 116.031 115.700 -0.299 0.000 2.407 211 S HA -0.159 4.308 4.470 -0.004 0.000 0.235 211 S C 1.848 176.377 174.600 -0.119 0.000 1.036 211 S CA 1.560 59.660 58.200 -0.166 0.000 1.013 211 S CB -1.230 61.887 63.200 -0.138 0.000 0.820 211 S HN 0.584 nan 8.310 nan 0.000 0.476 212 G N -0.299 108.399 108.800 -0.171 0.000 3.042 212 G HA2 0.333 4.290 3.960 -0.004 0.000 0.212 212 G HA3 0.333 4.290 3.960 -0.004 0.000 0.212 212 G C 0.013 175.030 174.900 0.195 0.000 1.166 212 G CA -0.436 44.658 45.100 -0.011 0.000 0.767 212 G HN 0.374 nan 8.290 nan 0.000 0.546 213 F N 0.768 120.712 119.950 -0.010 0.000 2.371 213 F HA 0.434 4.959 4.527 -0.003 0.000 0.329 213 F C -1.980 173.817 175.800 -0.004 0.000 1.107 213 F CA -3.865 54.131 58.000 -0.006 0.000 1.137 213 F CB 0.845 39.842 39.000 -0.005 0.000 1.214 213 F HN -0.190 nan 8.300 nan 0.000 0.536 214 P HA 0.133 nan 4.420 nan 0.000 0.264 214 P C 0.628 177.981 177.300 0.087 0.000 1.193 214 P CA 0.206 63.359 63.100 0.089 0.000 0.763 214 P CB 0.529 32.251 31.700 0.037 0.000 0.810 215 R N 2.599 123.137 120.500 0.064 0.000 2.083 215 R HA -0.180 4.157 4.340 -0.004 0.000 0.237 215 R C 1.626 177.955 176.300 0.047 0.000 1.137 215 R CA 2.060 58.193 56.100 0.054 0.000 0.951 215 R CB -0.588 29.735 30.300 0.038 0.000 0.851 215 R HN 0.626 nan 8.270 nan 0.000 0.434 216 D N 0.513 120.935 120.400 0.036 0.000 2.178 216 D HA -0.122 4.515 4.640 -0.004 0.000 0.202 216 D C 1.648 177.964 176.300 0.027 0.000 0.974 216 D CA 1.388 55.404 54.000 0.028 0.000 0.841 216 D CB -0.287 40.524 40.800 0.019 0.000 0.953 216 D HN 0.222 nan 8.370 nan 0.000 0.478 217 A N 0.862 123.699 122.820 0.028 0.000 1.898 217 A HA -0.014 4.303 4.320 -0.004 0.000 0.216 217 A C 2.530 180.138 177.584 0.040 0.000 1.181 217 A CA 1.079 53.128 52.037 0.019 0.000 0.620 217 A CB -0.889 18.109 19.000 -0.004 0.000 0.819 217 A HN 0.267 nan 8.150 nan 0.000 0.442 218 L N -0.576 120.688 121.223 0.069 0.000 2.012 218 L HA -0.205 4.133 4.340 -0.004 0.000 0.210 218 L C 2.516 179.419 176.870 0.055 0.000 1.073 218 L CA 1.475 56.364 54.840 0.082 0.000 0.748 218 L CB -0.535 41.582 42.059 0.097 0.000 0.891 218 L HN 0.374 nan 8.230 nan 0.000 0.431 219 I N -0.357 120.240 120.570 0.046 0.000 2.226 219 I HA -0.277 3.891 4.170 -0.004 0.000 0.245 219 I C 2.792 178.927 176.117 0.030 0.000 1.100 219 I CA 1.160 62.482 61.300 0.037 0.000 1.374 219 I CB -0.448 37.572 38.000 0.033 0.000 1.057 219 I HN 0.205 nan 8.210 nan 0.000 0.413 220 A N 0.707 123.543 122.820 0.026 0.000 1.877 220 A HA -0.163 4.155 4.320 -0.004 0.000 0.216 220 A C 2.531 180.127 177.584 0.020 0.000 1.186 220 A CA 1.915 53.964 52.037 0.019 0.000 0.620 220 A CB -0.880 18.128 19.000 0.013 0.000 0.822 220 A HN 0.427 nan 8.150 nan 0.000 0.443 221 A N -0.244 122.590 122.820 0.023 0.000 1.898 221 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 221 A C 2.145 179.745 177.584 0.027 0.000 1.181 221 A CA 2.003 54.054 52.037 0.023 0.000 0.620 221 A CB -0.469 18.548 19.000 0.028 0.000 0.819 221 A HN 0.567 nan 8.150 nan 0.000 0.442 222 K N -0.150 120.270 120.400 0.033 0.000 2.026 222 K HA -0.121 4.197 4.320 -0.004 0.000 0.208 222 K C 2.180 178.796 176.600 0.026 0.000 1.048 222 K CA 1.688 57.994 56.287 0.032 0.000 0.929 222 K CB -0.220 32.301 32.500 0.036 0.000 0.713 222 K HN 0.399 nan 8.250 nan 0.000 0.439 223 S N 0.537 116.251 115.700 0.025 0.000 2.368 223 S HA -0.145 4.323 4.470 -0.004 0.000 0.225 223 S C 2.011 176.621 174.600 0.017 0.000 1.030 223 S CA 1.199 59.412 58.200 0.021 0.000 0.999 223 S CB -0.284 62.929 63.200 0.020 0.000 0.844 223 S HN 0.541 nan 8.310 nan 0.000 0.459 224 A N 1.273 124.103 122.820 0.015 0.000 1.898 224 A HA -0.012 4.306 4.320 -0.004 0.000 0.216 224 A C 2.073 179.664 177.584 0.011 0.000 1.181 224 A CA 1.124 53.168 52.037 0.011 0.000 0.620 224 A CB -0.641 18.365 19.000 0.010 0.000 0.819 224 A HN 0.479 nan 8.150 nan 0.000 0.442 225 I N -0.086 120.492 120.570 0.014 0.000 2.202 225 I HA -0.238 3.930 4.170 -0.004 0.000 0.242 225 I C 2.156 178.281 176.117 0.013 0.000 1.091 225 I CA 1.067 62.376 61.300 0.014 0.000 1.368 225 I CB -0.443 37.568 38.000 0.019 0.000 1.058 225 I HN 0.270 nan 8.210 nan 0.000 0.410 226 N N 1.233 119.943 118.700 0.017 0.000 2.104 226 N HA -0.177 4.561 4.740 -0.004 0.000 0.190 226 N C 1.879 177.395 175.510 0.009 0.000 1.024 226 N CA 1.714 54.775 53.050 0.018 0.000 0.853 226 N CB -0.408 38.093 38.487 0.023 0.000 1.008 226 N HN 0.372 nan 8.380 nan 0.000 0.424 227 A N 0.683 123.507 122.820 0.007 0.000 1.972 227 A HA -0.097 4.221 4.320 -0.004 0.000 0.219 227 A C 1.936 179.518 177.584 -0.004 0.000 1.169 227 A CA 0.983 53.021 52.037 0.001 0.000 0.635 227 A CB -0.280 18.722 19.000 0.003 0.000 0.810 227 A HN 0.136 nan 8.150 nan 0.000 0.446 228 I N 0.079 120.647 120.570 -0.003 0.000 2.584 228 I HA -0.061 4.107 4.170 -0.004 0.000 0.255 228 I C 2.195 178.304 176.117 -0.014 0.000 1.145 228 I CA 1.758 63.053 61.300 -0.008 0.000 1.462 228 I CB -0.902 37.096 38.000 -0.004 0.000 1.102 228 I HN 0.475 nan 8.210 nan 0.000 0.433 229 S N -0.900 114.793 115.700 -0.011 0.000 2.540 229 S HA 0.318 4.785 4.470 -0.004 0.000 0.222 229 S C 0.562 175.141 174.600 -0.035 0.000 1.008 229 S CA -0.340 57.850 58.200 -0.016 0.000 0.939 229 S CB -0.022 63.180 63.200 0.003 0.000 0.865 229 S HN 0.138 nan 8.310 nan 0.000 0.499 230 L N 3.075 124.276 121.223 -0.036 0.000 2.343 230 L HA 0.550 4.888 4.340 -0.004 0.000 0.275 230 L C -2.138 174.681 176.870 -0.084 0.000 1.056 230 L CA -2.485 52.313 54.840 -0.070 0.000 0.804 230 L CB 1.017 43.062 42.059 -0.025 0.000 1.203 230 L HN 0.070 nan 8.230 nan 0.000 0.440 231 P HA 0.126 nan 4.420 nan 0.000 0.272 231 P C -0.758 176.507 177.300 -0.058 0.000 1.240 231 P CA -0.463 62.579 63.100 -0.096 0.000 0.791 231 P CB 0.744 32.369 31.700 -0.125 0.000 0.978 232 A N 2.685 125.479 122.820 -0.043 0.000 2.425 232 A HA 0.268 4.586 4.320 -0.004 0.000 0.242 232 A C -1.270 176.300 177.584 -0.024 0.000 1.077 232 A CA -0.940 51.081 52.037 -0.028 0.000 0.781 232 A CB -1.094 17.893 19.000 -0.022 0.000 1.020 232 A HN 0.380 nan 8.150 nan 0.000 0.494 233 P HA -0.186 nan 4.420 nan 0.000 0.216 233 P C 1.636 178.930 177.300 -0.010 0.000 1.150 233 P CA 2.268 65.363 63.100 -0.009 0.000 0.837 233 P CB 0.057 31.756 31.700 -0.002 0.000 0.786 234 A N -0.017 122.797 122.820 -0.011 0.000 1.917 234 A HA -0.271 4.046 4.320 -0.004 0.000 0.219 234 A C 2.114 179.691 177.584 -0.013 0.000 1.182 234 A CA 2.090 54.121 52.037 -0.010 0.000 0.633 234 A CB -1.325 17.669 19.000 -0.010 0.000 0.819 234 A HN 0.175 nan 8.150 nan 0.000 0.448 235 E N -0.556 119.631 120.200 -0.020 0.000 2.106 235 E HA -0.070 4.278 4.350 -0.004 0.000 0.192 235 E C 1.933 178.517 176.600 -0.025 0.000 0.984 235 E CA 1.103 57.487 56.400 -0.026 0.000 0.806 235 E CB -0.275 29.401 29.700 -0.039 0.000 0.750 235 E HN 0.371 nan 8.360 nan 0.000 0.458 236 V N 1.000 120.898 119.914 -0.027 0.000 2.343 236 V HA -0.260 3.858 4.120 -0.004 0.000 0.247 236 V C 2.127 178.216 176.094 -0.008 0.000 1.051 236 V CA 1.892 64.179 62.300 -0.021 0.000 1.036 236 V CB -0.417 31.397 31.823 -0.015 0.000 0.654 236 V HN 0.190 nan 8.190 nan 0.000 0.451 237 R N 0.191 120.688 120.500 -0.005 0.000 2.092 237 R HA -0.057 4.281 4.340 -0.004 0.000 0.231 237 R C 2.435 178.741 176.300 0.009 0.000 1.119 237 R CA 1.358 57.460 56.100 0.002 0.000 0.970 237 R CB -0.562 29.739 30.300 0.001 0.000 0.864 237 R HN 0.531 nan 8.270 nan 0.000 0.440 238 A N 1.504 124.327 122.820 0.005 0.000 1.898 238 A HA -0.183 4.135 4.320 -0.004 0.000 0.216 238 A C 1.503 179.100 177.584 0.022 0.000 1.181 238 A CA 1.698 53.741 52.037 0.009 0.000 0.620 238 A CB -0.353 18.648 19.000 0.001 0.000 0.819 238 A HN 0.130 nan 8.150 nan 0.000 0.442 239 D N 0.170 120.580 120.400 0.016 0.000 2.104 239 D HA -0.084 4.553 4.640 -0.004 0.000 0.194 239 D C 2.235 178.576 176.300 0.068 0.000 0.994 239 D CA 1.663 55.682 54.000 0.031 0.000 0.830 239 D CB -0.439 40.363 40.800 0.004 0.000 0.959 239 D HN 0.415 nan 8.370 nan 0.000 0.452 240 A N 0.835 123.687 122.820 0.052 0.000 1.902 240 A HA -0.031 4.287 4.320 -0.004 0.000 0.217 240 A C 2.299 179.965 177.584 0.136 0.000 1.181 240 A CA 2.238 54.329 52.037 0.089 0.000 0.623 240 A CB -0.755 18.269 19.000 0.040 0.000 0.818 240 A HN 0.236 nan 8.150 nan 0.000 0.443 241 A N -0.694 122.172 122.820 0.077 0.000 1.902 241 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 241 A C 2.111 179.730 177.584 0.058 0.000 1.181 241 A CA 1.759 53.829 52.037 0.055 0.000 0.623 241 A CB -0.551 18.465 19.000 0.027 0.000 0.818 241 A HN 0.580 nan 8.150 nan 0.000 0.443 242 L N -1.558 119.707 121.223 0.070 0.000 2.072 242 L HA -0.009 4.329 4.340 -0.004 0.000 0.205 242 L C 2.157 179.074 176.870 0.079 0.000 1.079 242 L CA 1.946 56.820 54.840 0.057 0.000 0.752 242 L CB -0.936 41.154 42.059 0.053 0.000 0.906 242 L HN 0.460 nan 8.230 nan 0.000 0.436 243 F N 0.318 120.269 119.950 0.002 0.000 2.095 243 F HA -0.282 4.243 4.527 -0.004 0.000 0.298 243 F C 2.435 178.240 175.800 0.008 0.000 1.104 243 F CA 2.006 60.012 58.000 0.011 0.000 1.232 243 F CB -0.305 38.708 39.000 0.021 0.000 0.987 243 F HN 0.212 nan 8.300 nan 0.000 0.475 244 Q N -0.217 119.590 119.800 0.012 0.000 2.170 244 Q HA -0.256 4.081 4.340 -0.004 0.000 0.203 244 Q C 2.330 178.231 176.000 -0.164 0.000 0.976 244 Q CA 1.768 57.513 55.803 -0.097 0.000 0.858 244 Q CB -0.363 28.397 28.738 0.037 0.000 0.907 244 Q HN 0.634 nan 8.270 nan 0.000 0.433 245 Q N 0.336 120.072 119.800 -0.107 0.000 1.990 245 Q HA -0.176 4.162 4.340 -0.004 0.000 0.200 245 Q C 1.847 177.767 176.000 -0.133 0.000 0.980 245 Q CA 1.046 56.793 55.803 -0.094 0.000 0.832 245 Q CB 0.091 28.799 28.738 -0.050 0.000 0.897 245 Q HN 0.282 nan 8.270 nan 0.000 0.427 246 L N 0.188 121.321 121.223 -0.151 0.000 2.201 246 L HA -0.100 4.237 4.340 -0.004 0.000 0.212 246 L C 2.257 179.000 176.870 -0.211 0.000 1.105 246 L CA 0.865 55.619 54.840 -0.143 0.000 0.775 246 L CB -0.709 41.292 42.059 -0.096 0.000 0.913 246 L HN 0.144 nan 8.230 nan 0.000 0.440 247 V N -0.556 119.127 119.914 -0.385 0.000 2.913 247 V HA -0.188 3.930 4.120 -0.004 0.000 0.260 247 V C 2.279 178.241 176.094 -0.220 0.000 1.098 247 V CA 1.330 63.385 62.300 -0.409 0.000 1.121 247 V CB -0.370 30.961 31.823 -0.821 0.000 0.714 247 V HN 0.435 nan 8.190 nan 0.000 0.487 248 R N -0.240 120.152 120.500 -0.180 0.000 2.334 248 R HA 0.228 4.566 4.340 -0.004 0.000 0.216 248 R C 1.049 177.303 176.300 -0.076 0.000 0.905 248 R CA 0.363 56.400 56.100 -0.106 0.000 1.064 248 R CB 0.295 30.538 30.300 -0.095 0.000 1.046 248 R HN 0.533 nan 8.270 nan 0.000 0.508 249 G N -0.130 108.620 108.800 -0.083 0.000 2.537 249 G HA2 0.251 4.209 3.960 -0.004 0.000 0.273 249 G HA3 0.251 4.209 3.960 -0.004 0.000 0.273 249 G C 0.940 175.814 174.900 -0.044 0.000 1.189 249 G CA 0.157 45.222 45.100 -0.059 0.000 0.881 249 G HN 0.220 nan 8.290 nan 0.000 0.535 250 E N 0.115 120.295 120.200 -0.033 0.000 2.085 250 E HA -0.172 4.176 4.350 -0.004 0.000 0.194 250 E C 2.161 178.746 176.600 -0.026 0.000 0.994 250 E CA 1.868 58.253 56.400 -0.024 0.000 0.801 250 E CB -0.522 29.166 29.700 -0.019 0.000 0.743 250 E HN 0.660 nan 8.360 nan 0.000 0.453 251 K N -0.212 120.170 120.400 -0.031 0.000 2.057 251 K HA -0.013 4.305 4.320 -0.004 0.000 0.206 251 K C 2.367 178.943 176.600 -0.041 0.000 1.050 251 K CA 1.187 57.456 56.287 -0.031 0.000 0.935 251 K CB -0.216 32.266 32.500 -0.029 0.000 0.715 251 K HN 0.264 nan 8.250 nan 0.000 0.439 252 V N 2.012 121.895 119.914 -0.051 0.000 2.343 252 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 252 V C 2.605 178.669 176.094 -0.050 0.000 1.051 252 V CA 1.667 63.929 62.300 -0.064 0.000 1.036 252 V CB -0.468 31.306 31.823 -0.082 0.000 0.654 252 V HN 0.415 nan 8.190 nan 0.000 0.451 253 Q N 0.151 119.934 119.800 -0.029 0.000 2.061 253 Q HA -0.278 4.060 4.340 -0.004 0.000 0.204 253 Q C 2.250 178.253 176.000 0.005 0.000 0.984 253 Q CA 2.196 58.000 55.803 0.002 0.000 0.846 253 Q CB -0.203 28.537 28.738 0.003 0.000 0.902 253 Q HN 0.739 nan 8.270 nan 0.000 0.421 254 Q N -0.383 119.410 119.800 -0.011 0.000 2.046 254 Q HA -0.115 4.223 4.340 -0.004 0.000 0.200 254 Q C 2.306 178.290 176.000 -0.027 0.000 0.975 254 Q CA 1.414 57.211 55.803 -0.010 0.000 0.836 254 Q CB -0.044 28.686 28.738 -0.013 0.000 0.896 254 Q HN 0.318 nan 8.270 nan 0.000 0.428 255 R N -0.331 120.136 120.500 -0.056 0.000 2.090 255 R HA -0.040 4.297 4.340 -0.004 0.000 0.228 255 R C 2.288 178.487 176.300 -0.168 0.000 1.110 255 R CA 1.552 57.596 56.100 -0.095 0.000 0.973 255 R CB -0.190 30.051 30.300 -0.100 0.000 0.869 255 R HN 0.194 nan 8.270 nan 0.000 0.440 256 T N 0.897 115.344 114.554 -0.178 0.000 2.821 256 T HA -0.089 4.259 4.350 -0.004 0.000 0.267 256 T C 1.955 176.603 174.700 -0.087 0.000 1.046 256 T CA 1.229 63.151 62.100 -0.296 0.000 1.139 256 T CB -0.166 68.594 68.868 -0.180 0.000 0.871 256 T HN 0.343 nan 8.240 nan 0.000 0.454 257 A N 1.550 124.413 122.820 0.071 0.000 1.908 257 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 257 A C 2.229 179.879 177.584 0.109 0.000 1.181 257 A CA 1.933 54.071 52.037 0.169 0.000 0.627 257 A CB -0.617 18.442 19.000 0.098 0.000 0.818 257 A HN 0.608 nan 8.150 nan 0.000 0.445 258 E N -0.198 120.011 120.200 0.014 0.000 2.077 258 E HA -0.156 4.192 4.350 -0.004 0.000 0.193 258 E C 1.953 178.541 176.600 -0.020 0.000 0.989 258 E CA 1.029 57.430 56.400 0.002 0.000 0.800 258 E CB -0.218 29.470 29.700 -0.020 0.000 0.746 258 E HN 0.623 nan 8.360 nan 0.000 0.452 259 L N -0.024 121.111 121.223 -0.147 0.000 2.042 259 L HA -0.195 4.142 4.340 -0.004 0.000 0.210 259 L C 2.416 179.264 176.870 -0.036 0.000 1.076 259 L CA 1.099 55.796 54.840 -0.238 0.000 0.749 259 L CB -0.445 41.155 42.059 -0.764 0.000 0.893 259 L HN 0.187 nan 8.230 nan 0.000 0.432 260 F N 0.478 120.459 119.950 0.052 0.000 2.161 260 F HA -0.223 4.302 4.527 -0.004 0.000 0.300 260 F C 2.488 178.350 175.800 0.102 0.000 1.089 260 F CA 1.377 59.471 58.000 0.156 0.000 1.282 260 F CB -0.479 38.600 39.000 0.132 0.000 1.010 260 F HN -0.050 nan 8.300 nan 0.000 0.485 261 K N -0.252 120.292 120.400 0.240 0.000 2.147 261 K HA -0.187 4.130 4.320 -0.004 0.000 0.205 261 K C 1.589 178.261 176.600 0.120 0.000 1.049 261 K CA 1.375 57.749 56.287 0.146 0.000 0.936 261 K CB -0.295 32.261 32.500 0.094 0.000 0.722 261 K HN 0.404 nan 8.250 nan 0.000 0.446 262 Q N -0.725 119.144 119.800 0.114 0.000 2.320 262 Q HA 0.093 4.431 4.340 -0.004 0.000 0.201 262 Q C 0.445 176.521 176.000 0.127 0.000 0.910 262 Q CA 0.339 56.198 55.803 0.095 0.000 0.946 262 Q CB 1.030 29.808 28.738 0.065 0.000 1.062 262 Q HN 0.485 nan 8.270 nan 0.000 0.503 263 G N 0.969 109.876 108.800 0.178 0.000 2.138 263 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.193 263 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.193 263 G C -0.220 174.816 174.900 0.226 0.000 0.998 263 G CA -0.623 44.588 45.100 0.186 0.000 0.668 263 G HN 0.337 nan 8.290 nan 0.000 0.516 264 F N 1.755 121.731 119.950 0.043 0.000 2.629 264 F HA 0.332 4.857 4.527 -0.003 0.000 0.369 264 F C 1.740 177.575 175.800 0.058 0.000 1.125 264 F CA 1.670 59.639 58.000 -0.051 0.000 1.330 264 F CB 0.320 39.094 39.000 -0.376 0.000 1.071 264 F HN 0.507 nan 8.300 nan 0.000 0.595 265 Q N 1.437 121.005 119.800 -0.387 0.000 2.475 265 Q HA -0.235 4.103 4.340 -0.004 0.000 0.280 265 Q C -0.157 175.810 176.000 -0.055 0.000 1.234 265 Q CA 0.969 56.618 55.803 -0.257 0.000 0.873 265 Q CB -2.256 26.403 28.738 -0.131 0.000 1.256 265 Q HN 0.820 nan 8.270 nan 0.000 0.475 266 T N -3.574 110.968 114.554 -0.020 0.000 2.883 266 T HA 0.533 4.881 4.350 -0.004 0.000 0.296 266 T C -0.368 174.349 174.700 0.028 0.000 1.117 266 T CA -1.203 60.907 62.100 0.017 0.000 1.006 266 T CB 2.186 71.095 68.868 0.068 0.000 1.191 266 T HN 0.271 nan 8.240 nan 0.000 0.508 267 R N 0.989 121.522 120.500 0.054 0.000 3.266 267 R HA 0.523 4.861 4.340 -0.004 0.000 0.224 267 R C 0.266 176.638 176.300 0.120 0.000 1.525 267 R CA -0.058 56.117 56.100 0.125 0.000 1.364 267 R CB -0.804 29.576 30.300 0.133 0.000 1.276 267 R HN 0.880 nan 8.270 nan 0.000 0.660 268 G N -0.186 108.693 108.800 0.131 0.000 2.975 268 G HA2 0.417 4.375 3.960 -0.004 0.000 0.291 268 G HA3 0.417 4.375 3.960 -0.004 0.000 0.291 268 G C 0.228 175.200 174.900 0.120 0.000 1.334 268 G CA -0.000 45.164 45.100 0.107 0.000 0.843 268 G HN 0.353 nan 8.290 nan 0.000 0.548 269 A N -0.922 121.954 122.820 0.093 0.000 1.940 269 A HA 0.025 4.343 4.320 -0.004 0.000 0.219 269 A C 2.378 180.031 177.584 0.115 0.000 1.176 269 A CA 2.837 54.926 52.037 0.086 0.000 0.631 269 A CB -1.101 17.934 19.000 0.059 0.000 0.814 269 A HN 0.587 nan 8.150 nan 0.000 0.446 270 T N -0.164 114.469 114.554 0.132 0.000 2.708 270 T HA -0.116 4.232 4.350 -0.004 0.000 0.266 270 T C 1.836 176.665 174.700 0.216 0.000 1.037 270 T CA 1.534 63.733 62.100 0.164 0.000 1.146 270 T CB -0.183 68.793 68.868 0.179 0.000 0.865 270 T HN 0.494 nan 8.240 nan 0.000 0.435 271 E N 0.825 121.165 120.200 0.233 0.000 2.112 271 E HA 0.088 4.436 4.350 -0.004 0.000 0.190 271 E C 2.386 179.221 176.600 0.392 0.000 0.979 271 E CA 0.467 57.048 56.400 0.303 0.000 0.814 271 E CB -0.318 29.508 29.700 0.210 0.000 0.762 271 E HN 0.448 nan 8.360 nan 0.000 0.460 272 L N 1.011 122.409 121.223 0.292 0.000 2.083 272 L HA -0.157 4.181 4.340 -0.004 0.000 0.209 272 L C 0.600 177.523 176.870 0.089 0.000 1.083 272 L CA 1.068 55.988 54.840 0.133 0.000 0.752 272 L CB -0.030 42.062 42.059 0.054 0.000 0.899 272 L HN -0.072 nan 8.230 nan 0.000 0.433 273 D N -0.527 119.942 120.400 0.115 0.000 3.010 273 D HA 0.120 4.757 4.640 -0.004 0.000 0.347 273 D C 1.125 177.499 176.300 0.123 0.000 1.340 273 D CA -0.171 53.884 54.000 0.092 0.000 0.858 273 D CB 1.232 42.074 40.800 0.070 0.000 1.111 273 D HN -0.005 nan 8.370 nan 0.000 0.482 274 L N 1.106 122.426 121.223 0.161 0.000 2.083 274 L HA 0.022 4.359 4.340 -0.004 0.000 0.209 274 L C 2.147 179.092 176.870 0.124 0.000 1.083 274 L CA 1.909 56.853 54.840 0.174 0.000 0.752 274 L CB -0.609 41.594 42.059 0.240 0.000 0.899 274 L HN 0.245 nan 8.230 nan 0.000 0.433 275 G N -0.931 107.934 108.800 0.109 0.000 2.446 275 G HA2 -0.407 3.551 3.960 -0.004 0.000 0.217 275 G HA3 -0.407 3.551 3.960 -0.004 0.000 0.217 275 G C 1.318 176.244 174.900 0.044 0.000 1.168 275 G CA 1.019 46.166 45.100 0.079 0.000 0.771 275 G HN 0.533 nan 8.290 nan 0.000 0.551 276 D N 0.531 120.959 120.400 0.047 0.000 2.117 276 D HA 0.031 4.668 4.640 -0.004 0.000 0.197 276 D C 2.665 179.010 176.300 0.074 0.000 0.987 276 D CA 1.519 55.542 54.000 0.038 0.000 0.829 276 D CB -0.319 40.530 40.800 0.081 0.000 0.961 276 D HN 0.252 nan 8.370 nan 0.000 0.460 277 A N 0.105 123.005 122.820 0.133 0.000 1.972 277 A HA -0.103 4.215 4.320 -0.004 0.000 0.219 277 A C 2.339 179.983 177.584 0.101 0.000 1.169 277 A CA 1.037 53.183 52.037 0.181 0.000 0.635 277 A CB -0.829 18.251 19.000 0.133 0.000 0.810 277 A HN 0.399 nan 8.150 nan 0.000 0.446 278 L N -0.781 120.461 121.223 0.032 0.000 2.131 278 L HA -0.117 4.221 4.340 -0.004 0.000 0.210 278 L C 2.680 179.523 176.870 -0.045 0.000 1.092 278 L CA 0.920 55.754 54.840 -0.010 0.000 0.759 278 L CB -0.696 41.360 42.059 -0.005 0.000 0.903 278 L HN 0.489 nan 8.230 nan 0.000 0.435 279 G N -1.379 107.352 108.800 -0.116 0.000 2.509 279 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.218 279 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.218 279 G C 1.034 175.771 174.900 -0.272 0.000 1.124 279 G CA 0.390 45.359 45.100 -0.218 0.000 0.776 279 G HN 0.497 nan 8.290 nan 0.000 0.547 280 H N -0.876 118.192 119.070 -0.004 0.000 2.575 280 H HA 0.340 4.894 4.556 -0.004 0.000 0.267 280 H C 0.737 176.059 175.328 -0.011 0.000 0.966 280 H CA -0.540 55.505 56.048 -0.005 0.000 1.165 280 H CB 0.361 30.123 29.762 -0.000 0.000 1.433 280 H HN 0.156 nan 8.280 nan 0.000 0.544 281 L N 1.835 123.094 121.223 0.061 0.000 2.416 281 L HA 0.168 4.505 4.340 -0.004 0.000 0.272 281 L C 0.902 177.780 176.870 0.013 0.000 1.161 281 L CA -0.435 54.418 54.840 0.022 0.000 0.845 281 L CB 0.222 42.270 42.059 -0.019 0.000 1.119 281 L HN 0.262 nan 8.230 nan 0.000 0.464 282 K N 2.929 123.335 120.400 0.011 0.000 2.451 282 K HA 0.508 4.826 4.320 -0.004 0.000 0.280 282 K C 0.310 176.908 176.600 -0.004 0.000 1.020 282 K CA 0.173 56.464 56.287 0.007 0.000 1.008 282 K CB 0.200 32.704 32.500 0.007 0.000 0.917 282 K HN 0.761 nan 8.250 nan 0.000 0.478 283 A N 1.361 124.178 122.820 -0.003 0.000 2.511 283 A HA 0.551 4.869 4.320 -0.004 0.000 0.242 283 A C 0.705 178.284 177.584 -0.008 0.000 1.069 283 A CA 0.423 52.456 52.037 -0.007 0.000 0.763 283 A CB -0.509 18.488 19.000 -0.005 0.000 1.001 283 A HN 1.873 nan 8.150 nan 0.000 0.498 284 V N 0.000 119.907 119.914 -0.012 0.000 2.409 284 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 284 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 284 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556