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 1w6f_1_A DATA FIRST_RESID 3 DATA SEQUENCE MDLGGYLTRI GLDGRPRPDL GTLHAIVAAH NRSIPFENLD PLLGIPVADL DATA SEQUENCE SAEALFAKLV DRRRGGYCYE HNGLLGYVLE ELGFEVERLS GRVVWMRADD DATA SEQUENCE APLPAQTHNV LSVAVPGADG RYLVDVGFGG QTLTSPIRLE AGPVQQTRHE DATA SEQUENCE PYRLTRHGDD HTLAAQVRGE WQPLYTFTTE PRPRIDLEVG SWYVSTHPGS DATA SEQUENCE HFVTGLTVAV VTDDARYNLR GRNLAVHRSG ATEHIRFDSA AQVLDAIVNR DATA SEQUENCE FGIDLGDLAG RDVQARVAEV LDT 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 3 M HA 0.000 nan 4.480 nan 0.000 0.227 3 M C 0.000 176.107 176.300 -0.322 0.000 1.140 3 M CA 0.000 55.073 55.300 -0.379 0.000 0.988 3 M CB 0.000 32.411 32.600 -0.315 0.000 1.302 4 D N 4.142 124.263 120.400 -0.465 0.000 2.600 4 D HA 0.139 4.775 4.640 -0.006 0.000 0.226 4 D C 1.019 177.384 176.300 0.108 0.000 1.119 4 D CA -0.086 53.823 54.000 -0.152 0.000 1.051 4 D CB 0.302 41.040 40.800 -0.102 0.000 1.106 4 D HN 0.574 nan 8.370 nan 0.000 0.491 5 L N 2.334 123.623 121.223 0.109 0.000 2.042 5 L HA 0.017 4.353 4.340 -0.006 0.000 0.210 5 L C 2.034 179.052 176.870 0.247 0.000 1.076 5 L CA 2.271 57.246 54.840 0.224 0.000 0.749 5 L CB -0.668 41.479 42.059 0.147 0.000 0.893 5 L HN 0.377 nan 8.230 nan 0.000 0.432 6 G N -1.436 107.458 108.800 0.156 0.000 2.403 6 G HA2 -0.105 3.851 3.960 -0.006 0.000 0.216 6 G HA3 -0.105 3.851 3.960 -0.006 0.000 0.216 6 G C 1.519 176.496 174.900 0.128 0.000 1.154 6 G CA 0.437 45.611 45.100 0.123 0.000 0.784 6 G HN 0.593 nan 8.290 nan 0.000 0.538 7 G N 0.101 108.991 108.800 0.151 0.000 2.440 7 G HA2 -0.310 3.646 3.960 -0.006 0.000 0.218 7 G HA3 -0.310 3.646 3.960 -0.006 0.000 0.218 7 G C 1.624 176.633 174.900 0.182 0.000 1.154 7 G CA 1.212 46.404 45.100 0.155 0.000 0.767 7 G HN 0.447 nan 8.290 nan 0.000 0.552 8 Y N 1.105 121.512 120.300 0.178 0.000 2.163 8 Y HA 0.010 4.555 4.550 -0.008 0.000 0.288 8 Y C 2.602 178.538 175.900 0.060 0.000 1.136 8 Y CA 1.355 59.515 58.100 0.100 0.000 1.147 8 Y CB -0.279 38.260 38.460 0.131 0.000 0.987 8 Y HN 0.110 nan 8.280 nan 0.000 0.509 9 L N -0.744 120.533 121.223 0.089 0.000 2.042 9 L HA -0.262 4.075 4.340 -0.006 0.000 0.210 9 L C 2.378 179.193 176.870 -0.092 0.000 1.076 9 L CA 1.899 56.727 54.840 -0.020 0.000 0.749 9 L CB -1.056 41.068 42.059 0.108 0.000 0.893 9 L HN 0.211 nan 8.230 nan 0.000 0.432 10 T N -0.901 113.631 114.554 -0.037 0.000 2.684 10 T HA -0.253 4.093 4.350 -0.006 0.000 0.267 10 T C 2.000 176.645 174.700 -0.093 0.000 1.036 10 T CA 1.591 63.665 62.100 -0.043 0.000 1.148 10 T CB -0.234 68.632 68.868 -0.004 0.000 0.863 10 T HN 0.144 nan 8.240 nan 0.000 0.436 11 R N 1.848 122.267 120.500 -0.135 0.000 2.117 11 R HA -0.069 4.268 4.340 -0.006 0.000 0.243 11 R C 2.011 178.170 176.300 -0.236 0.000 1.143 11 R CA 1.434 57.427 56.100 -0.179 0.000 0.968 11 R CB -0.761 29.409 30.300 -0.216 0.000 0.863 11 R HN 0.698 nan 8.270 nan 0.000 0.444 12 I N -3.746 116.625 120.570 -0.332 0.000 3.861 12 I HA 0.442 4.609 4.170 -0.006 0.000 0.329 12 I C 0.755 176.792 176.117 -0.133 0.000 1.321 12 I CA 0.442 61.578 61.300 -0.273 0.000 1.126 12 I CB 0.333 38.102 38.000 -0.386 0.000 1.018 12 I HN 0.247 nan 8.210 nan 0.000 0.407 13 G N 1.531 110.270 108.800 -0.101 0.000 2.132 13 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.234 13 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.234 13 G C -0.100 174.784 174.900 -0.027 0.000 0.989 13 G CA 0.290 45.360 45.100 -0.050 0.000 0.676 13 G HN 0.405 nan 8.290 nan 0.000 0.522 14 L N 0.066 121.271 121.223 -0.029 0.000 2.298 14 L HA 0.853 5.189 4.340 -0.006 0.000 0.268 14 L C 0.108 176.985 176.870 0.012 0.000 1.010 14 L CA -0.617 54.225 54.840 0.003 0.000 0.812 14 L CB 1.657 43.728 42.059 0.021 0.000 1.331 14 L HN 0.412 nan 8.230 nan 0.000 0.450 15 D N -0.813 119.604 120.400 0.029 0.000 2.692 15 D HA 0.478 5.115 4.640 -0.006 0.000 0.303 15 D C -0.182 176.143 176.300 0.043 0.000 1.278 15 D CA 0.437 54.457 54.000 0.033 0.000 0.852 15 D CB 1.738 42.552 40.800 0.022 0.000 1.375 15 D HN 0.741 nan 8.370 nan 0.000 0.453 16 G N -0.010 108.814 108.800 0.041 0.000 2.698 16 G HA2 -0.082 3.874 3.960 -0.006 0.000 0.233 16 G HA3 -0.082 3.874 3.960 -0.006 0.000 0.233 16 G C -0.954 173.979 174.900 0.056 0.000 1.352 16 G CA -0.332 44.793 45.100 0.042 0.000 0.879 16 G HN 0.659 nan 8.290 nan 0.000 0.567 17 R N 1.007 121.539 120.500 0.052 0.000 2.435 17 R HA 0.499 4.835 4.340 -0.006 0.000 0.308 17 R C -1.999 174.336 176.300 0.057 0.000 0.975 17 R CA -1.253 54.884 56.100 0.061 0.000 0.867 17 R CB 1.503 31.833 30.300 0.049 0.000 1.171 17 R HN 0.694 nan 8.270 nan 0.000 0.470 18 P HA 0.414 nan 4.420 nan 0.000 0.281 18 P C -0.522 176.806 177.300 0.047 0.000 1.264 18 P CA -0.758 62.385 63.100 0.070 0.000 0.824 18 P CB 1.322 33.085 31.700 0.106 0.000 1.092 19 R N 1.340 121.855 120.500 0.025 0.000 2.594 19 R HA 0.241 4.577 4.340 -0.006 0.000 0.272 19 R C -1.823 174.436 176.300 -0.068 0.000 1.074 19 R CA -1.434 54.651 56.100 -0.025 0.000 1.105 19 R CB -0.231 30.055 30.300 -0.024 0.000 1.008 19 R HN 0.409 nan 8.270 nan 0.000 0.472 20 P HA 0.022 nan 4.420 nan 0.000 0.252 20 P C -1.458 175.558 177.300 -0.473 0.000 1.727 20 P CA 0.057 62.760 63.100 -0.660 0.000 1.134 20 P CB 0.142 31.342 31.700 -0.834 0.000 1.876 21 D N 1.243 121.587 120.400 -0.093 0.000 2.636 21 D HA 0.101 4.737 4.640 -0.006 0.000 0.275 21 D C 0.813 177.236 176.300 0.206 0.000 1.130 21 D CA -0.929 53.096 54.000 0.042 0.000 1.031 21 D CB 0.270 41.077 40.800 0.012 0.000 1.451 21 D HN -0.098 nan 8.370 nan 0.000 0.505 22 L N 0.733 122.022 121.223 0.110 0.000 2.046 22 L HA 0.164 4.500 4.340 -0.006 0.000 0.208 22 L C 2.193 179.156 176.870 0.154 0.000 1.077 22 L CA 2.601 57.486 54.840 0.074 0.000 0.747 22 L CB -1.106 40.951 42.059 -0.003 0.000 0.896 22 L HN 0.728 nan 8.230 nan 0.000 0.432 23 G N -2.077 106.781 108.800 0.097 0.000 2.442 23 G HA2 -0.261 3.695 3.960 -0.006 0.000 0.219 23 G HA3 -0.261 3.695 3.960 -0.006 0.000 0.219 23 G C 1.459 176.436 174.900 0.129 0.000 1.141 23 G CA 1.248 46.393 45.100 0.075 0.000 0.763 23 G HN 0.429 nan 8.290 nan 0.000 0.554 24 T N 0.873 115.522 114.554 0.159 0.000 2.812 24 T HA -0.067 4.280 4.350 -0.006 0.000 0.264 24 T C 2.230 177.024 174.700 0.156 0.000 1.042 24 T CA 0.980 63.191 62.100 0.185 0.000 1.140 24 T CB -0.193 68.831 68.868 0.260 0.000 0.870 24 T HN 0.119 nan 8.240 nan 0.000 0.445 25 L N 1.016 122.312 121.223 0.121 0.000 2.042 25 L HA -0.131 4.205 4.340 -0.006 0.000 0.210 25 L C 2.334 179.140 176.870 -0.105 0.000 1.076 25 L CA 1.863 56.615 54.840 -0.146 0.000 0.749 25 L CB -0.777 41.096 42.059 -0.310 0.000 0.893 25 L HN 0.398 nan 8.230 nan 0.000 0.432 26 H N -1.034 117.998 119.070 -0.062 0.000 2.353 26 H HA -0.059 4.494 4.556 -0.006 0.000 0.300 26 H C 2.039 177.367 175.328 0.001 0.000 1.090 26 H CA 1.396 57.424 56.048 -0.033 0.000 1.327 26 H CB 0.004 29.756 29.762 -0.018 0.000 1.383 26 H HN 0.515 nan 8.280 nan 0.000 0.508 27 A N 0.945 123.850 122.820 0.142 0.000 1.929 27 A HA -0.069 4.247 4.320 -0.006 0.000 0.216 27 A C 2.558 180.195 177.584 0.089 0.000 1.176 27 A CA 0.815 52.915 52.037 0.104 0.000 0.628 27 A CB -0.565 18.491 19.000 0.093 0.000 0.816 27 A HN 0.248 nan 8.150 nan 0.000 0.444 28 I N -0.508 120.111 120.570 0.083 0.000 2.353 28 I HA -0.177 3.989 4.170 -0.006 0.000 0.248 28 I C 2.313 178.490 176.117 0.101 0.000 1.119 28 I CA 0.809 62.174 61.300 0.109 0.000 1.417 28 I CB -0.204 37.869 38.000 0.121 0.000 1.078 28 I HN 0.139 nan 8.210 nan 0.000 0.421 29 V N 1.151 121.077 119.914 0.020 0.000 2.287 29 V HA -0.328 3.788 4.120 -0.006 0.000 0.248 29 V C 2.696 178.827 176.094 0.061 0.000 1.053 29 V CA 2.173 64.467 62.300 -0.009 0.000 1.027 29 V CB -0.989 30.771 31.823 -0.105 0.000 0.646 29 V HN 0.507 nan 8.190 nan 0.000 0.447 30 A N -0.407 122.457 122.820 0.074 0.000 1.930 30 A HA -0.006 4.310 4.320 -0.006 0.000 0.217 30 A C 2.361 180.009 177.584 0.105 0.000 1.175 30 A CA 1.871 53.967 52.037 0.099 0.000 0.627 30 A CB -0.603 18.458 19.000 0.102 0.000 0.815 30 A HN 0.562 nan 8.150 nan 0.000 0.443 31 A N -1.246 121.633 122.820 0.098 0.000 1.897 31 A HA -0.083 4.233 4.320 -0.006 0.000 0.215 31 A C 1.974 179.609 177.584 0.085 0.000 1.181 31 A CA 1.706 53.785 52.037 0.070 0.000 0.620 31 A CB -0.818 18.206 19.000 0.041 0.000 0.821 31 A HN 0.764 nan 8.150 nan 0.000 0.443 32 H N 0.069 119.156 119.070 0.029 0.000 2.321 32 H HA -0.109 4.443 4.556 -0.006 0.000 0.300 32 H C 2.091 177.464 175.328 0.075 0.000 1.087 32 H CA 1.658 57.740 56.048 0.058 0.000 1.319 32 H CB 0.035 29.878 29.762 0.135 0.000 1.379 32 H HN 0.395 nan 8.280 nan 0.000 0.501 33 N N 0.519 119.377 118.700 0.264 0.000 2.094 33 N HA -0.192 4.544 4.740 -0.006 0.000 0.191 33 N C 1.930 177.528 175.510 0.146 0.000 1.023 33 N CA 1.848 55.007 53.050 0.181 0.000 0.857 33 N CB -0.319 38.237 38.487 0.116 0.000 1.013 33 N HN 0.625 nan 8.380 nan 0.000 0.426 34 R N -0.615 119.953 120.500 0.113 0.000 2.276 34 R HA 0.272 4.608 4.340 -0.006 0.000 0.196 34 R C 1.271 177.597 176.300 0.043 0.000 0.961 34 R CA 0.806 56.955 56.100 0.082 0.000 1.024 34 R CB 0.155 30.500 30.300 0.074 0.000 0.940 34 R HN -0.049 nan 8.270 nan 0.000 0.480 35 S N 0.402 116.115 115.700 0.022 0.000 2.545 35 S HA 0.356 4.822 4.470 -0.006 0.000 0.232 35 S C 0.560 175.134 174.600 -0.043 0.000 1.070 35 S CA -0.148 58.031 58.200 -0.036 0.000 0.923 35 S CB 0.528 63.666 63.200 -0.102 0.000 0.806 35 S HN 0.135 nan 8.310 nan 0.000 0.506 36 I N 4.130 124.676 120.570 -0.041 0.000 2.382 36 I HA 0.330 4.497 4.170 -0.006 0.000 0.285 36 I C -2.689 173.552 176.117 0.207 0.000 1.007 36 I CA -2.444 58.846 61.300 -0.016 0.000 1.142 36 I CB 1.864 39.727 38.000 -0.228 0.000 1.289 36 I HN -0.006 nan 8.210 nan 0.000 0.453 37 P HA 0.044 nan 4.420 nan 0.000 0.275 37 P C -0.537 176.964 177.300 0.336 0.000 1.228 37 P CA -0.197 63.049 63.100 0.243 0.000 0.786 37 P CB 0.698 32.513 31.700 0.191 0.000 0.927 38 F N 2.747 122.792 119.950 0.158 0.000 2.538 38 F HA 0.144 4.669 4.527 -0.003 0.000 0.371 38 F C 0.610 176.439 175.800 0.048 0.000 1.087 38 F CA 0.842 58.929 58.000 0.145 0.000 1.250 38 F CB 0.400 39.399 39.000 -0.002 0.000 1.110 38 F HN 0.411 nan 8.300 nan 0.000 0.570 39 E N 3.035 123.066 120.200 -0.282 0.000 2.388 39 E HA 0.241 4.587 4.350 -0.006 0.000 0.280 39 E C -1.541 174.878 176.600 -0.302 0.000 1.019 39 E CA -1.012 55.290 56.400 -0.163 0.000 0.806 39 E CB 0.919 30.549 29.700 -0.118 0.000 1.246 39 E HN 0.420 nan 8.360 nan 0.000 0.443 40 N N 2.512 121.137 118.700 -0.125 0.000 2.497 40 N HA 0.137 4.873 4.740 -0.006 0.000 0.284 40 N C 0.140 175.592 175.510 -0.097 0.000 1.459 40 N CA -0.331 52.638 53.050 -0.136 0.000 0.899 40 N CB -0.067 38.484 38.487 0.108 0.000 1.316 40 N HN 0.617 nan 8.380 nan 0.000 0.500 41 L N -0.157 120.998 121.223 -0.114 0.000 2.079 41 L HA -0.163 4.173 4.340 -0.006 0.000 0.210 41 L C 1.528 178.336 176.870 -0.102 0.000 1.081 41 L CA 1.449 56.235 54.840 -0.089 0.000 0.752 41 L CB -0.250 41.759 42.059 -0.084 0.000 0.896 41 L HN 0.093 nan 8.230 nan 0.000 0.433 42 D N -0.432 119.879 120.400 -0.148 0.000 2.078 42 D HA -0.125 4.512 4.640 -0.006 0.000 0.193 42 D C -0.467 175.756 176.300 -0.129 0.000 0.990 42 D CA 1.398 55.313 54.000 -0.143 0.000 0.827 42 D CB -1.439 39.252 40.800 -0.183 0.000 0.975 42 D HN 0.208 nan 8.370 nan 0.000 0.451 43 P HA -0.114 nan 4.420 nan 0.000 0.215 43 P C 1.775 179.042 177.300 -0.056 0.000 1.153 43 P CA 0.675 63.716 63.100 -0.100 0.000 0.853 43 P CB -0.043 31.629 31.700 -0.047 0.000 0.788 44 L N -0.724 120.478 121.223 -0.035 0.000 2.081 44 L HA -0.134 4.202 4.340 -0.006 0.000 0.212 44 L C 1.917 178.760 176.870 -0.044 0.000 1.080 44 L CA 1.847 56.670 54.840 -0.029 0.000 0.754 44 L CB -1.338 40.709 42.059 -0.021 0.000 0.893 44 L HN -0.116 nan 8.230 nan 0.000 0.433 45 L N -0.543 120.648 121.223 -0.054 0.000 2.627 45 L HA 0.259 4.596 4.340 -0.006 0.000 0.232 45 L C 1.393 178.230 176.870 -0.055 0.000 1.150 45 L CA 0.430 55.239 54.840 -0.050 0.000 0.917 45 L CB -0.790 41.239 42.059 -0.050 0.000 1.104 45 L HN 0.513 nan 8.230 nan 0.000 0.445 46 G N 0.989 109.749 108.800 -0.067 0.000 2.160 46 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.251 46 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.251 46 G C 0.138 174.990 174.900 -0.079 0.000 1.008 46 G CA -0.124 44.930 45.100 -0.076 0.000 0.724 46 G HN 0.352 nan 8.290 nan 0.000 0.514 47 I N 1.551 122.071 120.570 -0.084 0.000 2.306 47 I HA 0.270 4.436 4.170 -0.006 0.000 0.288 47 I C -1.991 174.062 176.117 -0.107 0.000 1.036 47 I CA -2.382 58.874 61.300 -0.075 0.000 1.221 47 I CB 1.554 39.513 38.000 -0.068 0.000 1.385 47 I HN -0.137 nan 8.210 nan 0.000 0.472 48 P HA 0.020 nan 4.420 nan 0.000 0.269 48 P C -0.527 176.735 177.300 -0.064 0.000 1.215 48 P CA -0.170 62.837 63.100 -0.155 0.000 0.780 48 P CB 0.660 32.261 31.700 -0.164 0.000 0.898 49 V N 2.284 122.156 119.914 -0.070 0.000 2.270 49 V HA 0.350 4.466 4.120 -0.006 0.000 0.263 49 V C 0.998 177.158 176.094 0.111 0.000 1.066 49 V CA 0.326 62.606 62.300 -0.032 0.000 0.857 49 V CB -0.094 31.627 31.823 -0.170 0.000 1.099 49 V HN 0.715 nan 8.190 nan 0.000 0.476 50 A N 2.922 125.840 122.820 0.163 0.000 2.055 50 A HA 0.231 4.548 4.320 -0.006 0.000 0.205 50 A C 0.852 178.509 177.584 0.122 0.000 1.235 50 A CA 0.203 52.387 52.037 0.245 0.000 0.822 50 A CB 0.234 19.425 19.000 0.318 0.000 0.903 50 A HN 0.604 nan 8.150 nan 0.000 0.473 51 D N 0.385 120.838 120.400 0.089 0.000 2.392 51 D HA 0.468 5.104 4.640 -0.006 0.000 0.228 51 D C -0.125 176.225 176.300 0.083 0.000 1.074 51 D CA -0.177 53.865 54.000 0.069 0.000 0.838 51 D CB 0.954 41.786 40.800 0.053 0.000 1.067 51 D HN 0.194 nan 8.370 nan 0.000 0.511 52 L N 2.760 124.044 121.223 0.103 0.000 2.872 52 L HA 0.129 4.466 4.340 -0.006 0.000 0.245 52 L C 1.009 178.016 176.870 0.228 0.000 1.211 52 L CA -0.349 54.584 54.840 0.155 0.000 1.013 52 L CB -0.020 42.129 42.059 0.150 0.000 1.326 52 L HN 0.269 nan 8.230 nan 0.000 0.525 53 S N -0.376 115.411 115.700 0.146 0.000 2.584 53 S HA 0.299 4.766 4.470 -0.006 0.000 0.270 53 S C 1.485 176.083 174.600 -0.004 0.000 1.346 53 S CA 0.014 58.263 58.200 0.082 0.000 1.018 53 S CB 1.841 65.048 63.200 0.011 0.000 0.899 53 S HN 0.226 nan 8.310 nan 0.000 0.542 54 A N 1.275 123.851 122.820 -0.408 0.000 1.972 54 A HA -0.060 4.257 4.320 -0.006 0.000 0.219 54 A C 1.988 179.586 177.584 0.023 0.000 1.169 54 A CA 1.721 53.497 52.037 -0.436 0.000 0.635 54 A CB -1.048 17.430 19.000 -0.870 0.000 0.810 54 A HN 0.888 nan 8.150 nan 0.000 0.446 55 E N 0.163 120.323 120.200 -0.066 0.000 2.047 55 E HA -0.010 4.337 4.350 -0.006 0.000 0.191 55 E C 2.242 178.879 176.600 0.062 0.000 0.987 55 E CA 1.412 57.803 56.400 -0.016 0.000 0.799 55 E CB -0.531 29.137 29.700 -0.053 0.000 0.752 55 E HN 0.569 nan 8.360 nan 0.000 0.449 56 A N 0.484 123.335 122.820 0.051 0.000 1.898 56 A HA -0.085 4.231 4.320 -0.006 0.000 0.216 56 A C 2.182 179.808 177.584 0.071 0.000 1.181 56 A CA 0.998 53.068 52.037 0.055 0.000 0.620 56 A CB -0.557 18.470 19.000 0.045 0.000 0.819 56 A HN 0.185 nan 8.150 nan 0.000 0.442 57 L N -2.321 118.963 121.223 0.101 0.000 2.109 57 L HA -0.083 4.253 4.340 -0.006 0.000 0.207 57 L C 2.434 179.310 176.870 0.010 0.000 1.086 57 L CA 0.946 55.819 54.840 0.055 0.000 0.760 57 L CB -0.487 41.629 42.059 0.095 0.000 0.910 57 L HN 0.358 nan 8.230 nan 0.000 0.437 58 F N 0.307 120.258 119.950 0.002 0.000 2.113 58 F HA -0.170 4.352 4.527 -0.009 0.000 0.297 58 F C 2.641 178.441 175.800 0.000 0.000 1.103 58 F CA 1.361 59.368 58.000 0.011 0.000 1.248 58 F CB -0.554 38.441 39.000 -0.010 0.000 0.999 58 F HN -0.012 nan 8.300 nan 0.000 0.475 59 A N -0.392 122.536 122.820 0.181 0.000 1.940 59 A HA -0.250 4.066 4.320 -0.006 0.000 0.219 59 A C 2.216 179.822 177.584 0.038 0.000 1.176 59 A CA 2.070 54.161 52.037 0.090 0.000 0.631 59 A CB -0.686 18.348 19.000 0.055 0.000 0.814 59 A HN 0.379 nan 8.150 nan 0.000 0.446 60 K N -1.071 119.335 120.400 0.010 0.000 2.005 60 K HA 0.024 4.340 4.320 -0.006 0.000 0.206 60 K C 1.641 178.206 176.600 -0.059 0.000 1.044 60 K CA 1.095 57.361 56.287 -0.034 0.000 0.942 60 K CB -0.237 32.228 32.500 -0.057 0.000 0.727 60 K HN 0.277 nan 8.250 nan 0.000 0.439 61 L N 0.516 121.687 121.223 -0.088 0.000 2.313 61 L HA -0.043 4.293 4.340 -0.006 0.000 0.214 61 L C 1.779 178.589 176.870 -0.100 0.000 1.119 61 L CA 0.707 55.469 54.840 -0.131 0.000 0.809 61 L CB 0.318 42.259 42.059 -0.196 0.000 0.933 61 L HN 0.067 nan 8.230 nan 0.000 0.449 62 V N -1.788 118.097 119.914 -0.048 0.000 2.735 62 V HA 0.010 4.126 4.120 -0.006 0.000 0.234 62 V C 1.697 177.805 176.094 0.024 0.000 1.121 62 V CA 0.667 62.968 62.300 0.003 0.000 1.160 62 V CB -0.314 31.569 31.823 0.099 0.000 0.908 62 V HN 0.170 nan 8.190 nan 0.000 0.495 63 D N 0.548 120.981 120.400 0.055 0.000 2.178 63 D HA -0.100 4.536 4.640 -0.006 0.000 0.202 63 D C 2.076 178.383 176.300 0.011 0.000 0.974 63 D CA 1.177 55.202 54.000 0.041 0.000 0.841 63 D CB -0.069 40.762 40.800 0.051 0.000 0.953 63 D HN 0.307 nan 8.370 nan 0.000 0.478 64 R N -0.368 120.130 120.500 -0.003 0.000 2.397 64 R HA 0.254 4.590 4.340 -0.006 0.000 0.241 64 R C 0.156 176.439 176.300 -0.027 0.000 0.914 64 R CA -0.281 55.810 56.100 -0.016 0.000 1.071 64 R CB 0.650 30.938 30.300 -0.020 0.000 1.116 64 R HN -0.091 nan 8.270 nan 0.000 0.524 65 R N 1.468 121.948 120.500 -0.033 0.000 3.336 65 R HA -0.177 4.159 4.340 -0.006 0.000 0.260 65 R C -0.951 175.323 176.300 -0.044 0.000 1.032 65 R CA 0.501 56.578 56.100 -0.039 0.000 0.693 65 R CB -0.544 29.739 30.300 -0.028 0.000 1.134 65 R HN 0.038 nan 8.270 nan 0.000 0.433 66 R N -1.002 119.461 120.500 -0.062 0.000 2.828 66 R HA 0.557 4.894 4.340 -0.006 0.000 0.264 66 R C 0.743 176.984 176.300 -0.099 0.000 1.022 66 R CA 0.023 56.078 56.100 -0.075 0.000 1.021 66 R CB 1.596 31.843 30.300 -0.087 0.000 1.163 66 R HN 0.254 nan 8.270 nan 0.000 0.494 67 G N -1.107 107.632 108.800 -0.102 0.000 2.736 67 G HA2 0.671 4.627 3.960 -0.006 0.000 0.229 67 G HA3 0.671 4.627 3.960 -0.006 0.000 0.229 67 G C -0.520 174.242 174.900 -0.231 0.000 1.380 67 G CA -0.111 44.909 45.100 -0.133 0.000 1.040 67 G HN 0.644 nan 8.290 nan 0.000 0.568 68 G N -2.220 106.412 108.800 -0.280 0.000 2.489 68 G HA2 0.554 4.510 3.960 -0.006 0.000 0.305 68 G HA3 0.554 4.510 3.960 -0.006 0.000 0.305 68 G C -1.061 173.606 174.900 -0.388 0.000 1.311 68 G CA -0.247 44.640 45.100 -0.355 0.000 0.813 68 G HN 1.007 nan 8.290 nan 0.000 0.480 69 Y N -2.011 117.983 120.300 -0.510 0.000 2.719 69 Y HA 0.437 4.985 4.550 -0.004 0.000 0.335 69 Y C 2.270 178.112 175.900 -0.097 0.000 1.198 69 Y CA -0.298 57.347 58.100 -0.758 0.000 1.274 69 Y CB 0.574 38.495 38.460 -0.899 0.000 1.500 69 Y HN 0.877 nan 8.280 nan 0.000 0.616 70 C N -0.865 118.480 119.300 0.075 0.000 2.413 70 C HA -0.206 4.251 4.460 -0.006 0.000 0.276 70 C C 2.170 177.157 174.990 -0.005 0.000 1.248 70 C CA 0.966 60.025 59.018 0.068 0.000 1.742 70 C CB -2.154 25.611 27.740 0.043 0.000 2.017 70 C HN 0.872 nan 8.230 nan 0.000 0.481 71 Y N 2.047 122.381 120.300 0.056 0.000 2.274 71 Y HA -0.070 4.476 4.550 -0.006 0.000 0.290 71 Y C 2.709 178.669 175.900 0.101 0.000 1.145 71 Y CA 2.137 60.282 58.100 0.075 0.000 1.203 71 Y CB -0.453 38.089 38.460 0.136 0.000 0.984 71 Y HN 0.478 nan 8.280 nan 0.000 0.533 72 E N -1.244 119.131 120.200 0.293 0.000 2.076 72 E HA -0.154 4.193 4.350 -0.006 0.000 0.190 72 E C 1.903 178.523 176.600 0.034 0.000 0.979 72 E CA 0.837 57.303 56.400 0.109 0.000 0.807 72 E CB -0.180 29.516 29.700 -0.008 0.000 0.761 72 E HN 0.570 nan 8.360 nan 0.000 0.454 73 H N 0.681 119.804 119.070 0.088 0.000 2.299 73 H HA 0.006 4.560 4.556 -0.004 0.000 0.302 73 H C 1.885 177.208 175.328 -0.007 0.000 1.078 73 H CA 1.163 57.278 56.048 0.112 0.000 1.323 73 H CB 0.094 29.937 29.762 0.134 0.000 1.381 73 H HN 0.104 nan 8.280 nan 0.000 0.498 74 N N 0.274 119.013 118.700 0.065 0.000 2.354 74 N HA -0.072 4.664 4.740 -0.006 0.000 0.179 74 N C 2.137 177.575 175.510 -0.119 0.000 1.021 74 N CA 0.741 53.736 53.050 -0.092 0.000 0.887 74 N CB -0.398 37.979 38.487 -0.182 0.000 0.974 74 N HN 0.352 nan 8.380 nan 0.000 0.437 75 G N 1.722 110.490 108.800 -0.054 0.000 2.459 75 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.217 75 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.217 75 G C 1.581 176.428 174.900 -0.088 0.000 1.183 75 G CA 0.630 45.677 45.100 -0.090 0.000 0.776 75 G HN 0.258 nan 8.290 nan 0.000 0.552 76 L N 0.091 121.317 121.223 0.004 0.000 2.005 76 L HA 0.102 4.438 4.340 -0.006 0.000 0.207 76 L C 2.540 179.331 176.870 -0.131 0.000 1.072 76 L CA 1.656 56.477 54.840 -0.031 0.000 0.744 76 L CB -0.701 41.287 42.059 -0.119 0.000 0.895 76 L HN 0.181 nan 8.230 nan 0.000 0.433 77 L N 0.059 121.207 121.223 -0.125 0.000 2.079 77 L HA -0.043 4.294 4.340 -0.006 0.000 0.210 77 L C 2.278 179.035 176.870 -0.188 0.000 1.081 77 L CA 2.052 56.779 54.840 -0.189 0.000 0.752 77 L CB -1.421 40.513 42.059 -0.208 0.000 0.896 77 L HN 0.349 nan 8.230 nan 0.000 0.433 78 G N -1.646 107.027 108.800 -0.210 0.000 2.418 78 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.217 78 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.217 78 G C 1.435 176.237 174.900 -0.164 0.000 1.158 78 G CA 1.075 46.033 45.100 -0.236 0.000 0.771 78 G HN 0.528 nan 8.290 nan 0.000 0.545 79 Y N 0.063 120.349 120.300 -0.023 0.000 2.263 79 Y HA -0.053 4.496 4.550 -0.002 0.000 0.292 79 Y C 3.009 178.930 175.900 0.036 0.000 1.130 79 Y CA 0.435 58.559 58.100 0.041 0.000 1.179 79 Y CB -0.136 38.404 38.460 0.133 0.000 0.998 79 Y HN 0.043 nan 8.280 nan 0.000 0.532 80 V N 0.358 120.326 119.914 0.090 0.000 2.295 80 V HA -0.305 3.811 4.120 -0.006 0.000 0.246 80 V C 2.210 178.347 176.094 0.071 0.000 1.049 80 V CA 1.673 63.974 62.300 0.002 0.000 1.024 80 V CB -0.688 30.908 31.823 -0.378 0.000 0.648 80 V HN 0.407 nan 8.190 nan 0.000 0.447 81 L N -0.287 120.950 121.223 0.022 0.000 2.046 81 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 81 L C 2.603 179.623 176.870 0.250 0.000 1.077 81 L CA 1.791 56.688 54.840 0.095 0.000 0.747 81 L CB -0.698 41.285 42.059 -0.127 0.000 0.896 81 L HN 0.421 nan 8.230 nan 0.000 0.432 82 E N -0.179 120.113 120.200 0.154 0.000 2.110 82 E HA -0.272 4.074 4.350 -0.006 0.000 0.193 82 E C 2.013 178.695 176.600 0.137 0.000 0.988 82 E CA 1.151 57.640 56.400 0.148 0.000 0.804 82 E CB -0.049 29.723 29.700 0.120 0.000 0.745 82 E HN 0.328 nan 8.360 nan 0.000 0.458 83 E N 1.144 121.429 120.200 0.142 0.000 2.153 83 E HA -0.127 4.220 4.350 -0.006 0.000 0.194 83 E C 1.749 178.411 176.600 0.103 0.000 0.988 83 E CA 0.841 57.308 56.400 0.111 0.000 0.811 83 E CB -0.072 29.697 29.700 0.115 0.000 0.746 83 E HN 0.223 nan 8.360 nan 0.000 0.466 84 L N -1.455 119.860 121.223 0.153 0.000 2.492 84 L HA 0.191 4.527 4.340 -0.006 0.000 0.223 84 L C 1.352 178.218 176.870 -0.006 0.000 1.132 84 L CA 0.527 55.442 54.840 0.125 0.000 0.850 84 L CB 0.046 42.264 42.059 0.265 0.000 0.966 84 L HN 0.422 nan 8.230 nan 0.000 0.454 85 G N -0.950 107.861 108.800 0.017 0.000 2.138 85 G HA2 -0.233 3.723 3.960 -0.006 0.000 0.193 85 G HA3 -0.233 3.723 3.960 -0.006 0.000 0.193 85 G C 0.003 174.797 174.900 -0.178 0.000 0.998 85 G CA -0.698 44.345 45.100 -0.095 0.000 0.668 85 G HN 0.101 nan 8.290 nan 0.000 0.516 86 F N 0.897 120.854 119.950 0.010 0.000 2.371 86 F HA 0.607 5.130 4.527 -0.007 0.000 0.329 86 F C 0.878 176.681 175.800 0.005 0.000 1.107 86 F CA -0.638 57.365 58.000 0.004 0.000 1.137 86 F CB 1.001 39.997 39.000 -0.007 0.000 1.214 86 F HN -0.026 nan 8.300 nan 0.000 0.536 87 E N 1.698 122.017 120.200 0.198 0.000 2.197 87 E HA 0.483 4.829 4.350 -0.006 0.000 0.281 87 E C -1.608 175.047 176.600 0.092 0.000 0.995 87 E CA -0.327 56.141 56.400 0.113 0.000 0.808 87 E CB 1.642 31.390 29.700 0.080 0.000 1.093 87 E HN 0.398 nan 8.360 nan 0.000 0.394 88 V N 4.322 124.264 119.914 0.045 0.000 2.638 88 V HA 0.340 4.457 4.120 -0.006 0.000 0.306 88 V C -0.609 175.468 176.094 -0.028 0.000 1.052 88 V CA -0.771 61.525 62.300 -0.005 0.000 0.885 88 V CB 2.001 33.801 31.823 -0.038 0.000 0.999 88 V HN 0.665 nan 8.190 nan 0.000 0.424 89 E N 2.862 123.034 120.200 -0.047 0.000 2.212 89 E HA 0.658 5.004 4.350 -0.006 0.000 0.268 89 E C -1.095 175.451 176.600 -0.091 0.000 0.902 89 E CA -1.056 55.313 56.400 -0.051 0.000 0.779 89 E CB 2.423 32.106 29.700 -0.030 0.000 1.172 89 E HN 0.464 nan 8.360 nan 0.000 0.409 90 R N 1.902 122.348 120.500 -0.091 0.000 2.312 90 R HA 0.491 4.828 4.340 -0.006 0.000 0.311 90 R C -0.682 175.559 176.300 -0.098 0.000 1.004 90 R CA -0.216 55.812 56.100 -0.120 0.000 0.902 90 R CB 0.665 30.900 30.300 -0.109 0.000 1.073 90 R HN 0.342 nan 8.270 nan 0.000 0.457 91 L N 1.098 122.231 121.223 -0.149 0.000 2.341 91 L HA 0.634 4.970 4.340 -0.006 0.000 0.267 91 L C -0.087 176.697 176.870 -0.142 0.000 1.009 91 L CA -0.940 53.831 54.840 -0.116 0.000 0.819 91 L CB 2.211 44.174 42.059 -0.160 0.000 1.323 91 L HN 0.740 nan 8.230 nan 0.000 0.425 92 S N 0.028 115.702 115.700 -0.044 0.000 2.568 92 S HA 0.961 5.427 4.470 -0.006 0.000 0.302 92 S C -0.388 174.232 174.600 0.034 0.000 1.082 92 S CA -0.415 57.762 58.200 -0.039 0.000 1.009 92 S CB 2.361 65.584 63.200 0.038 0.000 1.069 92 S HN 0.879 nan 8.310 nan 0.000 0.500 93 G N 0.675 109.489 108.800 0.022 0.000 2.721 93 G HA2 0.653 4.609 3.960 -0.006 0.000 0.296 93 G HA3 0.653 4.609 3.960 -0.006 0.000 0.296 93 G C -1.782 173.206 174.900 0.147 0.000 1.383 93 G CA -1.121 44.066 45.100 0.146 0.000 0.788 93 G HN 0.749 nan 8.290 nan 0.000 0.500 94 R N -0.320 120.300 120.500 0.198 0.000 2.480 94 R HA 0.536 4.872 4.340 -0.006 0.000 0.306 94 R C -1.027 175.408 176.300 0.224 0.000 0.958 94 R CA -0.667 55.539 56.100 0.176 0.000 0.861 94 R CB 2.511 32.892 30.300 0.136 0.000 1.171 94 R HN 0.266 nan 8.270 nan 0.000 0.445 95 V N 4.249 124.294 119.914 0.219 0.000 2.432 95 V HA 0.052 4.169 4.120 -0.006 0.000 0.271 95 V C 1.080 177.320 176.094 0.243 0.000 1.046 95 V CA -0.093 62.375 62.300 0.280 0.000 0.945 95 V CB 1.388 33.391 31.823 0.299 0.000 0.992 95 V HN 0.744 nan 8.190 nan 0.000 0.471 96 V N 1.520 121.587 119.914 0.255 0.000 3.528 96 V HA 0.299 4.415 4.120 -0.006 0.000 0.294 96 V C 0.375 176.629 176.094 0.266 0.000 1.404 96 V CA -0.535 61.884 62.300 0.200 0.000 1.065 96 V CB -0.263 31.644 31.823 0.139 0.000 0.904 96 V HN 0.739 nan 8.190 nan 0.000 0.435 97 W N 3.418 124.792 121.300 0.123 0.000 2.611 97 W HA 0.311 4.967 4.660 -0.007 0.000 0.346 97 W C 0.919 177.462 176.519 0.040 0.000 1.365 97 W CA -0.107 57.302 57.345 0.107 0.000 1.313 97 W CB 0.002 29.569 29.460 0.179 0.000 1.351 97 W HN 0.362 nan 8.180 nan 0.000 0.576 98 M N 3.168 122.857 119.600 0.148 0.000 2.856 98 M HA -0.306 4.171 4.480 -0.006 0.000 0.189 98 M C 0.315 176.606 176.300 -0.015 0.000 0.612 98 M CA 1.125 56.398 55.300 -0.044 0.000 0.673 98 M CB -2.199 30.235 32.600 -0.277 0.000 2.440 98 M HN 0.494 nan 8.290 nan 0.000 0.437 99 R N 0.323 120.847 120.500 0.040 0.000 2.490 99 R HA 0.663 4.999 4.340 -0.006 0.000 0.278 99 R C 0.876 177.186 176.300 0.017 0.000 1.069 99 R CA 0.258 56.371 56.100 0.023 0.000 1.080 99 R CB 0.767 31.093 30.300 0.043 0.000 1.030 99 R HN 0.369 nan 8.270 nan 0.000 0.491 100 A N 1.502 124.324 122.820 0.004 0.000 2.547 100 A HA -0.099 4.217 4.320 -0.006 0.000 0.233 100 A C 0.714 178.303 177.584 0.008 0.000 1.067 100 A CA 0.002 52.041 52.037 0.003 0.000 0.763 100 A CB 0.111 19.109 19.000 -0.002 0.000 1.007 100 A HN 0.849 nan 8.150 nan 0.000 0.506 101 D N -0.274 120.130 120.400 0.005 0.000 2.265 101 D HA -0.135 4.501 4.640 -0.006 0.000 0.208 101 D C 1.101 177.400 176.300 -0.001 0.000 0.977 101 D CA 1.872 55.873 54.000 0.002 0.000 0.871 101 D CB 0.172 40.972 40.800 -0.001 0.000 0.925 101 D HN 0.691 nan 8.370 nan 0.000 0.485 102 D N -0.915 119.485 120.400 -0.000 0.000 2.398 102 D HA 0.116 4.753 4.640 -0.006 0.000 0.210 102 D C 0.335 176.636 176.300 0.002 0.000 1.094 102 D CA -0.244 53.755 54.000 -0.001 0.000 0.839 102 D CB -0.304 40.495 40.800 -0.002 0.000 0.963 102 D HN 0.048 nan 8.370 nan 0.000 0.506 103 A N 1.970 124.793 122.820 0.006 0.000 2.425 103 A HA 0.461 4.777 4.320 -0.006 0.000 0.242 103 A C -1.885 175.706 177.584 0.012 0.000 1.077 103 A CA -0.862 51.181 52.037 0.010 0.000 0.781 103 A CB -0.297 18.711 19.000 0.013 0.000 1.020 103 A HN 0.144 nan 8.150 nan 0.000 0.494 104 P HA 0.160 nan 4.420 nan 0.000 0.269 104 P C -0.211 177.101 177.300 0.020 0.000 1.209 104 P CA -0.472 62.638 63.100 0.016 0.000 0.776 104 P CB 0.261 31.973 31.700 0.019 0.000 0.876 105 L N 4.617 125.849 121.223 0.016 0.000 2.706 105 L HA 0.014 4.350 4.340 -0.006 0.000 0.282 105 L C -1.962 174.926 176.870 0.030 0.000 1.219 105 L CA -0.409 54.444 54.840 0.021 0.000 0.935 105 L CB -1.102 40.964 42.059 0.012 0.000 1.204 105 L HN 0.340 nan 8.230 nan 0.000 0.491 106 P HA 0.271 nan 4.420 nan 0.000 0.272 106 P C -0.906 176.423 177.300 0.047 0.000 1.223 106 P CA -0.425 62.711 63.100 0.061 0.000 0.784 106 P CB 0.588 32.342 31.700 0.090 0.000 0.923 107 A N 1.859 124.704 122.820 0.042 0.000 2.448 107 A HA 0.021 4.337 4.320 -0.006 0.000 0.239 107 A C 0.188 177.804 177.584 0.053 0.000 1.080 107 A CA -0.131 51.901 52.037 -0.008 0.000 0.779 107 A CB -0.429 18.527 19.000 -0.074 0.000 1.026 107 A HN 0.574 nan 8.150 nan 0.000 0.499 108 Q N 0.661 120.483 119.800 0.037 0.000 2.359 108 Q HA 0.180 4.517 4.340 -0.006 0.000 0.249 108 Q C 0.678 176.770 176.000 0.153 0.000 1.181 108 Q CA 0.668 56.525 55.803 0.090 0.000 0.897 108 Q CB 0.049 28.832 28.738 0.074 0.000 1.424 108 Q HN 0.837 nan 8.270 nan 0.000 0.478 109 T N -2.170 112.494 114.554 0.184 0.000 3.091 109 T HA 0.106 4.452 4.350 -0.006 0.000 0.277 109 T C -0.219 174.553 174.700 0.121 0.000 0.996 109 T CA -0.314 61.943 62.100 0.262 0.000 0.897 109 T CB 0.225 69.271 68.868 0.296 0.000 1.109 109 T HN 0.422 nan 8.240 nan 0.000 0.534 110 H N 1.581 120.565 119.070 -0.145 0.000 2.622 110 H HA 0.658 5.210 4.556 -0.006 0.000 0.363 110 H C -1.143 173.905 175.328 -0.467 0.000 1.151 110 H CA -1.220 54.603 56.048 -0.375 0.000 1.184 110 H CB 1.734 31.288 29.762 -0.348 0.000 1.643 110 H HN 0.322 nan 8.280 nan 0.000 0.531 111 N N 3.861 121.976 118.700 -0.975 0.000 2.296 111 N HA 0.523 5.259 4.740 -0.006 0.000 0.294 111 N C -1.355 173.639 175.510 -0.860 0.000 1.033 111 N CA -0.526 52.084 53.050 -0.733 0.000 0.839 111 N CB 1.753 39.861 38.487 -0.631 0.000 1.395 111 N HN 0.383 nan 8.380 nan 0.000 0.479 112 V N 0.542 120.058 119.914 -0.663 0.000 3.156 112 V HA 0.695 4.811 4.120 -0.006 0.000 0.310 112 V C -1.001 174.856 176.094 -0.393 0.000 1.234 112 V CA -0.893 61.064 62.300 -0.571 0.000 1.065 112 V CB 1.831 33.258 31.823 -0.659 0.000 1.088 112 V HN 0.479 nan 8.190 nan 0.000 0.451 113 L N 1.484 122.511 121.223 -0.327 0.000 2.346 113 L HA 0.725 5.061 4.340 -0.006 0.000 0.276 113 L C -0.115 176.628 176.870 -0.211 0.000 1.006 113 L CA -0.452 54.243 54.840 -0.241 0.000 0.817 113 L CB 1.949 43.878 42.059 -0.216 0.000 1.272 113 L HN 0.841 nan 8.230 nan 0.000 0.421 114 S N 2.222 117.831 115.700 -0.152 0.000 2.474 114 S HA 0.669 5.136 4.470 -0.006 0.000 0.321 114 S C -0.785 173.790 174.600 -0.042 0.000 1.080 114 S CA -0.481 57.662 58.200 -0.095 0.000 1.106 114 S CB 0.930 64.084 63.200 -0.076 0.000 0.984 114 S HN 0.314 nan 8.310 nan 0.000 0.464 115 V N 4.427 124.342 119.914 0.002 0.000 2.487 115 V HA 0.720 4.836 4.120 -0.006 0.000 0.298 115 V C 0.343 176.526 176.094 0.149 0.000 1.028 115 V CA -0.913 61.414 62.300 0.045 0.000 0.860 115 V CB 1.339 33.140 31.823 -0.036 0.000 0.991 115 V HN 1.014 nan 8.190 nan 0.000 0.427 116 A N 4.846 127.760 122.820 0.156 0.000 2.320 116 A HA 0.703 5.019 4.320 -0.006 0.000 0.287 116 A C -0.386 177.354 177.584 0.259 0.000 1.181 116 A CA -0.312 51.837 52.037 0.188 0.000 0.831 116 A CB 0.663 19.736 19.000 0.121 0.000 1.102 116 A HN 0.694 nan 8.150 nan 0.000 0.513 117 V N 5.582 125.657 119.914 0.268 0.000 2.370 117 V HA 0.280 4.396 4.120 -0.006 0.000 0.283 117 V C -2.212 173.949 176.094 0.112 0.000 1.023 117 V CA -1.581 60.873 62.300 0.257 0.000 0.857 117 V CB 1.357 33.288 31.823 0.181 0.000 0.985 117 V HN 0.787 nan 8.190 nan 0.000 0.443 118 P HA 0.217 nan 4.420 nan 0.000 0.262 118 P C 0.970 178.271 177.300 0.001 0.000 1.182 118 P CA 1.323 64.407 63.100 -0.027 0.000 0.761 118 P CB 0.549 32.181 31.700 -0.113 0.000 0.795 119 G N 1.682 110.495 108.800 0.022 0.000 2.175 119 G HA2 -0.066 3.890 3.960 -0.006 0.000 0.244 119 G HA3 -0.066 3.890 3.960 -0.006 0.000 0.244 119 G C 0.209 175.147 174.900 0.064 0.000 0.982 119 G CA -0.021 45.099 45.100 0.032 0.000 0.641 119 G HN 0.885 nan 8.290 nan 0.000 0.527 120 A N -0.239 122.641 122.820 0.101 0.000 2.401 120 A HA 0.700 5.016 4.320 -0.006 0.000 0.310 120 A C -0.613 177.071 177.584 0.166 0.000 1.075 120 A CA -0.369 51.764 52.037 0.161 0.000 0.746 120 A CB 1.279 20.427 19.000 0.247 0.000 1.277 120 A HN 0.093 nan 8.150 nan 0.000 0.425 121 D N 0.605 121.090 120.400 0.142 0.000 2.339 121 D HA 0.505 5.142 4.640 -0.006 0.000 0.245 121 D C 1.146 177.491 176.300 0.075 0.000 1.115 121 D CA 1.737 55.791 54.000 0.089 0.000 0.917 121 D CB 1.221 42.054 40.800 0.056 0.000 1.192 121 D HN 1.240 nan 8.370 nan 0.000 0.428 122 G N 1.616 110.440 108.800 0.039 0.000 2.601 122 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.252 122 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.252 122 G C -0.411 174.495 174.900 0.011 0.000 1.294 122 G CA -0.393 44.704 45.100 -0.006 0.000 0.912 122 G HN 0.598 nan 8.290 nan 0.000 0.574 123 R N -1.343 119.114 120.500 -0.071 0.000 2.854 123 R HA 0.598 4.935 4.340 -0.006 0.000 0.271 123 R C -1.443 174.728 176.300 -0.214 0.000 0.996 123 R CA -0.732 55.356 56.100 -0.020 0.000 0.961 123 R CB 1.652 31.949 30.300 -0.005 0.000 1.182 123 R HN 0.449 nan 8.270 nan 0.000 0.479 124 Y N 0.910 121.197 120.300 -0.022 0.000 2.352 124 Y HA 0.288 4.834 4.550 -0.006 0.000 0.339 124 Y C -0.149 175.695 175.900 -0.094 0.000 0.992 124 Y CA -0.936 57.133 58.100 -0.052 0.000 1.100 124 Y CB 1.466 39.885 38.460 -0.069 0.000 1.192 124 Y HN 0.318 nan 8.280 nan 0.000 0.458 125 L N 4.664 125.879 121.223 -0.013 0.000 2.360 125 L HA 0.555 4.891 4.340 -0.006 0.000 0.276 125 L C -0.956 175.857 176.870 -0.095 0.000 1.121 125 L CA -0.113 54.676 54.840 -0.086 0.000 0.845 125 L CB 0.347 42.358 42.059 -0.081 0.000 1.143 125 L HN 0.419 nan 8.230 nan 0.000 0.452 126 V N 4.767 124.587 119.914 -0.155 0.000 2.531 126 V HA 0.499 4.616 4.120 -0.006 0.000 0.301 126 V C -1.103 174.868 176.094 -0.205 0.000 1.034 126 V CA -0.573 61.617 62.300 -0.183 0.000 0.865 126 V CB 1.746 33.444 31.823 -0.208 0.000 0.995 126 V HN 0.784 nan 8.190 nan 0.000 0.424 127 D N 3.441 123.735 120.400 -0.177 0.000 2.365 127 D HA 0.267 4.903 4.640 -0.006 0.000 0.235 127 D C 0.039 176.276 176.300 -0.105 0.000 1.368 127 D CA -0.261 53.653 54.000 -0.144 0.000 1.001 127 D CB 2.031 42.794 40.800 -0.061 0.000 1.364 127 D HN 0.376 nan 8.370 nan 0.000 0.577 128 V N 1.826 121.655 119.914 -0.142 0.000 3.376 128 V HA 0.587 4.703 4.120 -0.006 0.000 0.313 128 V C 1.093 177.112 176.094 -0.126 0.000 1.393 128 V CA 0.624 62.833 62.300 -0.152 0.000 1.125 128 V CB 0.723 32.341 31.823 -0.341 0.000 1.037 128 V HN 0.449 nan 8.190 nan 0.000 0.440 129 G N -1.042 107.766 108.800 0.012 0.000 3.228 129 G HA2 0.112 4.069 3.960 -0.006 0.000 0.245 129 G HA3 0.112 4.069 3.960 -0.006 0.000 0.245 129 G C 0.673 175.780 174.900 0.345 0.000 1.051 129 G CA 0.127 45.302 45.100 0.125 0.000 0.809 129 G HN 0.419 nan 8.290 nan 0.000 0.531 130 F N 2.086 122.071 119.950 0.058 0.000 2.797 130 F HA 0.381 4.904 4.527 -0.007 0.000 0.302 130 F C 1.522 177.133 175.800 -0.314 0.000 1.130 130 F CA 0.602 58.532 58.000 -0.118 0.000 1.387 130 F CB 0.339 39.261 39.000 -0.130 0.000 1.107 130 F HN 0.331 nan 8.300 nan 0.000 0.577 131 G N 0.138 108.711 108.800 -0.377 0.000 2.475 131 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.223 131 G HA3 -0.222 3.735 3.960 -0.006 0.000 0.223 131 G C 1.018 175.755 174.900 -0.272 0.000 1.201 131 G CA -0.273 44.415 45.100 -0.686 0.000 0.962 131 G HN 0.568 nan 8.290 nan 0.000 0.586 132 G N -0.745 107.916 108.800 -0.232 0.000 2.443 132 G HA2 0.162 4.118 3.960 -0.006 0.000 0.219 132 G HA3 0.162 4.118 3.960 -0.006 0.000 0.219 132 G C 1.384 176.239 174.900 -0.075 0.000 1.131 132 G CA 1.963 47.017 45.100 -0.077 0.000 0.775 132 G HN 0.798 nan 8.290 nan 0.000 0.547 133 Q N 0.420 120.156 119.800 -0.108 0.000 2.201 133 Q HA 0.264 4.600 4.340 -0.006 0.000 0.217 133 Q C 0.768 176.853 176.000 0.142 0.000 0.860 133 Q CA -0.228 55.550 55.803 -0.040 0.000 0.984 133 Q CB -0.440 28.146 28.738 -0.253 0.000 1.095 133 Q HN 0.209 nan 8.270 nan 0.000 0.477 134 T N -0.194 114.424 114.554 0.106 0.000 2.900 134 T HA 0.194 4.540 4.350 -0.006 0.000 0.307 134 T C 0.089 174.796 174.700 0.013 0.000 1.065 134 T CA -0.306 61.883 62.100 0.148 0.000 1.105 134 T CB 0.220 69.139 68.868 0.085 0.000 0.979 134 T HN 0.362 nan 8.240 nan 0.000 0.544 135 L N 3.679 124.839 121.223 -0.106 0.000 2.525 135 L HA 0.107 4.443 4.340 -0.006 0.000 0.278 135 L C 1.780 178.527 176.870 -0.205 0.000 1.218 135 L CA 0.226 54.851 54.840 -0.358 0.000 0.878 135 L CB 0.782 42.630 42.059 -0.352 0.000 1.127 135 L HN 0.920 nan 8.230 nan 0.000 0.492 136 T N -2.705 111.739 114.554 -0.183 0.000 3.085 136 T HA 0.249 4.595 4.350 -0.006 0.000 0.264 136 T C 0.371 175.063 174.700 -0.014 0.000 1.019 136 T CA -0.325 61.757 62.100 -0.031 0.000 0.910 136 T CB 0.285 69.225 68.868 0.121 0.000 1.059 136 T HN 0.421 nan 8.240 nan 0.000 0.542 137 S N 2.386 118.021 115.700 -0.109 0.000 2.564 137 S HA 0.657 5.123 4.470 -0.006 0.000 0.274 137 S C -3.042 171.417 174.600 -0.234 0.000 1.124 137 S CA -1.278 56.832 58.200 -0.151 0.000 0.869 137 S CB 2.267 65.447 63.200 -0.033 0.000 1.105 137 S HN 0.127 nan 8.310 nan 0.000 0.472 138 P HA 0.376 nan 4.420 nan 0.000 0.271 138 P C -0.804 176.467 177.300 -0.048 0.000 1.218 138 P CA -0.320 62.652 63.100 -0.213 0.000 0.780 138 P CB 0.195 31.706 31.700 -0.315 0.000 0.901 139 I N -1.196 119.406 120.570 0.052 0.000 2.892 139 I HA 0.581 4.747 4.170 -0.006 0.000 0.306 139 I C -0.148 175.986 176.117 0.029 0.000 1.078 139 I CA -1.845 59.511 61.300 0.094 0.000 1.032 139 I CB 2.321 40.335 38.000 0.024 0.000 1.229 139 I HN 0.092 nan 8.210 nan 0.000 0.435 140 R N 2.762 123.191 120.500 -0.118 0.000 2.489 140 R HA 0.236 4.572 4.340 -0.006 0.000 0.287 140 R C -0.535 175.636 176.300 -0.215 0.000 1.053 140 R CA -0.713 55.125 56.100 -0.437 0.000 1.036 140 R CB 0.632 30.745 30.300 -0.313 0.000 0.966 140 R HN 0.443 nan 8.270 nan 0.000 0.432 141 L N 4.047 125.133 121.223 -0.228 0.000 2.395 141 L HA 0.168 4.504 4.340 -0.006 0.000 0.268 141 L C -0.369 176.472 176.870 -0.049 0.000 1.223 141 L CA 0.529 55.318 54.840 -0.084 0.000 1.093 141 L CB -0.838 41.173 42.059 -0.079 0.000 1.349 141 L HN 0.670 nan 8.230 nan 0.000 0.427 142 E N 3.010 123.204 120.200 -0.010 0.000 2.287 142 E HA 0.608 4.955 4.350 -0.006 0.000 0.274 142 E C -1.312 175.304 176.600 0.026 0.000 0.896 142 E CA -0.611 55.789 56.400 0.000 0.000 0.788 142 E CB 1.575 31.251 29.700 -0.041 0.000 1.244 142 E HN 0.611 nan 8.360 nan 0.000 0.408 143 A N 2.825 125.665 122.820 0.033 0.000 2.363 143 A HA 0.720 5.036 4.320 -0.006 0.000 0.270 143 A C 0.979 178.537 177.584 -0.043 0.000 1.121 143 A CA 0.816 52.848 52.037 -0.009 0.000 0.800 143 A CB 0.586 19.551 19.000 -0.058 0.000 1.052 143 A HN 1.015 nan 8.150 nan 0.000 0.493 144 G N 2.328 111.089 108.800 -0.064 0.000 2.793 144 G HA2 -0.091 3.866 3.960 -0.006 0.000 0.197 144 G HA3 -0.091 3.866 3.960 -0.006 0.000 0.197 144 G C -2.321 172.533 174.900 -0.076 0.000 2.112 144 G CA -0.020 45.035 45.100 -0.075 0.000 1.556 144 G HN 0.856 nan 8.290 nan 0.000 0.534 145 P HA 0.599 nan 4.420 nan 0.000 0.276 145 P C -0.166 177.132 177.300 -0.003 0.000 1.244 145 P CA -0.330 62.758 63.100 -0.020 0.000 0.801 145 P CB 1.507 33.211 31.700 0.005 0.000 1.006 146 V N 2.639 122.571 119.914 0.031 0.000 2.488 146 V HA 0.141 4.257 4.120 -0.006 0.000 0.277 146 V C 0.503 176.687 176.094 0.149 0.000 1.046 146 V CA 0.057 62.430 62.300 0.122 0.000 0.986 146 V CB 0.137 32.072 31.823 0.188 0.000 0.989 146 V HN 0.493 nan 8.190 nan 0.000 0.475 147 Q N 3.866 123.783 119.800 0.195 0.000 2.353 147 Q HA 0.473 4.809 4.340 -0.006 0.000 0.268 147 Q C -1.013 175.107 176.000 0.200 0.000 1.045 147 Q CA -0.930 54.974 55.803 0.168 0.000 0.811 147 Q CB 2.354 31.174 28.738 0.137 0.000 1.305 147 Q HN 0.578 nan 8.270 nan 0.000 0.447 148 Q N 1.473 121.369 119.800 0.160 0.000 2.340 148 Q HA 0.271 4.608 4.340 -0.006 0.000 0.249 148 Q C 0.231 176.321 176.000 0.150 0.000 0.957 148 Q CA 0.196 56.090 55.803 0.152 0.000 0.882 148 Q CB 1.210 30.015 28.738 0.112 0.000 1.235 148 Q HN 0.846 nan 8.270 nan 0.000 0.439 149 T N -2.535 112.111 114.554 0.153 0.000 2.724 149 T HA 0.438 4.784 4.350 -0.006 0.000 0.274 149 T C 0.818 175.590 174.700 0.121 0.000 0.984 149 T CA -0.871 61.304 62.100 0.126 0.000 1.024 149 T CB 1.139 70.054 68.868 0.079 0.000 1.320 149 T HN 0.504 nan 8.240 nan 0.000 0.555 150 R N -0.267 120.309 120.500 0.127 0.000 2.237 150 R HA 0.050 4.387 4.340 -0.006 0.000 0.219 150 R C 1.354 177.546 176.300 -0.180 0.000 1.080 150 R CA 1.019 57.135 56.100 0.027 0.000 0.995 150 R CB -0.229 30.119 30.300 0.079 0.000 0.875 150 R HN 0.627 nan 8.270 nan 0.000 0.462 151 H N -0.184 118.937 119.070 0.085 0.000 5.245 151 H HA 0.207 4.760 4.556 -0.006 0.000 0.096 151 H C -0.062 175.331 175.328 0.108 0.000 1.319 151 H CA -0.467 55.638 56.048 0.095 0.000 0.437 151 H CB 0.017 29.848 29.762 0.114 0.000 1.673 151 H HN -0.087 nan 8.280 nan 0.000 0.157 152 E N 1.775 122.160 120.200 0.309 0.000 2.318 152 E HA 0.247 4.593 4.350 -0.006 0.000 0.265 152 E C -2.479 174.263 176.600 0.237 0.000 1.069 152 E CA -1.893 54.603 56.400 0.161 0.000 0.893 152 E CB 0.342 30.055 29.700 0.021 0.000 1.076 152 E HN 0.174 nan 8.360 nan 0.000 0.414 153 P HA -0.009 nan 4.420 nan 0.000 0.266 153 P C -1.217 176.244 177.300 0.269 0.000 1.195 153 P CA 0.542 63.758 63.100 0.193 0.000 0.768 153 P CB 0.252 32.010 31.700 0.096 0.000 0.838 154 Y N 1.370 121.811 120.300 0.234 0.000 2.602 154 Y HA 0.679 5.226 4.550 -0.006 0.000 0.342 154 Y C 0.586 176.672 175.900 0.310 0.000 1.029 154 Y CA -0.700 57.573 58.100 0.287 0.000 1.080 154 Y CB 2.274 40.802 38.460 0.114 0.000 1.284 154 Y HN 0.201 nan 8.280 nan 0.000 0.485 155 R N 1.570 122.274 120.500 0.341 0.000 2.566 155 R HA 0.594 4.930 4.340 -0.006 0.000 0.271 155 R C -2.358 173.950 176.300 0.013 0.000 1.071 155 R CA -0.551 55.584 56.100 0.059 0.000 0.915 155 R CB 1.295 31.411 30.300 -0.306 0.000 1.228 155 R HN 0.755 nan 8.270 nan 0.000 0.449 156 L N 3.576 124.804 121.223 0.009 0.000 2.307 156 L HA 0.542 4.879 4.340 -0.006 0.000 0.282 156 L C 0.027 176.863 176.870 -0.056 0.000 1.051 156 L CA -0.441 54.404 54.840 0.010 0.000 0.804 156 L CB 1.951 44.060 42.059 0.083 0.000 1.197 156 L HN 0.844 nan 8.230 nan 0.000 0.431 157 T N 0.413 114.912 114.554 -0.091 0.000 2.907 157 T HA 0.636 4.982 4.350 -0.006 0.000 0.290 157 T C -0.581 174.014 174.700 -0.175 0.000 1.066 157 T CA -1.002 61.021 62.100 -0.127 0.000 1.012 157 T CB 2.473 71.258 68.868 -0.138 0.000 1.184 157 T HN 0.534 nan 8.240 nan 0.000 0.522 158 R N 0.285 120.657 120.500 -0.212 0.000 2.686 158 R HA 0.466 4.803 4.340 -0.006 0.000 0.283 158 R C -1.853 174.337 176.300 -0.183 0.000 0.978 158 R CA -0.672 55.230 56.100 -0.331 0.000 0.897 158 R CB 1.309 31.319 30.300 -0.482 0.000 1.192 158 R HN 0.893 nan 8.270 nan 0.000 0.457 159 H N 2.727 121.649 119.070 -0.246 0.000 3.181 159 H HA 0.293 4.845 4.556 -0.006 0.000 0.331 159 H C 0.103 175.341 175.328 -0.151 0.000 0.988 159 H CA 0.805 56.755 56.048 -0.164 0.000 1.449 159 H CB 1.292 30.980 29.762 -0.122 0.000 1.749 159 H HN 0.955 nan 8.280 nan 0.000 0.501 160 G N 4.945 113.742 108.800 -0.005 0.000 2.531 160 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.274 160 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.274 160 G C 0.503 175.368 174.900 -0.058 0.000 1.159 160 G CA 0.571 45.680 45.100 0.015 0.000 0.969 160 G HN 0.670 nan 8.290 nan 0.000 0.554 161 D N 1.103 121.487 120.400 -0.026 0.000 2.342 161 D HA 0.218 4.854 4.640 -0.006 0.000 0.221 161 D C -0.185 176.099 176.300 -0.027 0.000 1.101 161 D CA 0.257 54.244 54.000 -0.022 0.000 0.837 161 D CB 0.043 40.854 40.800 0.018 0.000 0.938 161 D HN 0.359 nan 8.370 nan 0.000 0.508 162 D N 1.100 121.454 120.400 -0.077 0.000 2.274 162 D HA 0.140 4.776 4.640 -0.006 0.000 0.239 162 D C 0.062 176.207 176.300 -0.257 0.000 1.104 162 D CA -0.206 53.729 54.000 -0.108 0.000 0.840 162 D CB 0.943 41.706 40.800 -0.062 0.000 1.100 162 D HN 0.253 nan 8.370 nan 0.000 0.477 163 H N 1.067 119.867 119.070 -0.450 0.000 2.502 163 H HA 0.278 4.830 4.556 -0.006 0.000 0.327 163 H C -0.012 175.037 175.328 -0.465 0.000 1.099 163 H CA -0.067 55.644 56.048 -0.560 0.000 1.323 163 H CB 1.431 30.570 29.762 -1.039 0.000 1.450 163 H HN 0.145 nan 8.280 nan 0.000 0.502 164 T N 4.041 118.494 114.554 -0.168 0.000 2.779 164 T HA 0.192 4.538 4.350 -0.006 0.000 0.280 164 T C -0.068 174.573 174.700 -0.098 0.000 0.987 164 T CA -0.679 61.356 62.100 -0.109 0.000 0.966 164 T CB 1.117 69.933 68.868 -0.087 0.000 0.933 164 T HN 0.198 nan 8.240 nan 0.000 0.442 165 L N 3.869 124.990 121.223 -0.169 0.000 2.276 165 L HA 0.771 5.107 4.340 -0.006 0.000 0.286 165 L C -0.282 176.448 176.870 -0.233 0.000 1.061 165 L CA -0.125 54.584 54.840 -0.219 0.000 0.807 165 L CB 0.294 42.050 42.059 -0.505 0.000 1.177 165 L HN 0.767 nan 8.230 nan 0.000 0.429 166 A N 4.312 127.090 122.820 -0.071 0.000 2.401 166 A HA 0.955 5.271 4.320 -0.006 0.000 0.310 166 A C -1.050 176.542 177.584 0.014 0.000 1.075 166 A CA -0.189 51.847 52.037 -0.002 0.000 0.746 166 A CB 1.500 20.558 19.000 0.095 0.000 1.277 166 A HN 1.019 nan 8.150 nan 0.000 0.425 167 A N 0.816 123.502 122.820 -0.224 0.000 2.350 167 A HA 0.675 4.991 4.320 -0.006 0.000 0.324 167 A C -0.324 176.968 177.584 -0.487 0.000 1.118 167 A CA -0.541 51.067 52.037 -0.715 0.000 0.783 167 A CB 0.977 19.303 19.000 -1.123 0.000 1.236 167 A HN 0.861 nan 8.150 nan 0.000 0.457 168 Q N 1.987 121.249 119.800 -0.896 0.000 2.472 168 Q HA 0.447 4.784 4.340 -0.006 0.000 0.227 168 Q C -1.403 174.274 176.000 -0.538 0.000 1.156 168 Q CA -0.109 55.024 55.803 -1.117 0.000 0.924 168 Q CB 0.319 28.103 28.738 -1.590 0.000 1.354 168 Q HN 0.489 nan 8.270 nan 0.000 0.525 169 V N 6.104 125.826 119.914 -0.320 0.000 2.318 169 V HA 0.261 4.377 4.120 -0.006 0.000 0.271 169 V C 0.088 176.132 176.094 -0.082 0.000 1.030 169 V CA -0.559 61.672 62.300 -0.116 0.000 0.844 169 V CB 0.812 32.651 31.823 0.026 0.000 1.015 169 V HN 0.937 nan 8.190 nan 0.000 0.460 170 R N 3.961 124.418 120.500 -0.072 0.000 3.322 170 R HA -0.241 4.095 4.340 -0.006 0.000 0.253 170 R C 1.246 177.486 176.300 -0.100 0.000 0.987 170 R CA 0.594 56.650 56.100 -0.073 0.000 0.666 170 R CB -1.840 28.429 30.300 -0.052 0.000 1.072 170 R HN 1.413 nan 8.270 nan 0.000 0.447 171 G N -0.498 108.205 108.800 -0.161 0.000 2.253 171 G HA2 -0.386 3.570 3.960 -0.006 0.000 0.251 171 G HA3 -0.386 3.570 3.960 -0.006 0.000 0.251 171 G C -0.033 174.747 174.900 -0.199 0.000 0.998 171 G CA 0.472 45.472 45.100 -0.167 0.000 0.621 171 G HN 0.546 nan 8.290 nan 0.000 0.524 172 E N -0.242 119.849 120.200 -0.181 0.000 2.151 172 E HA 0.474 4.821 4.350 -0.006 0.000 0.275 172 E C -0.493 176.018 176.600 -0.149 0.000 0.936 172 E CA -1.278 55.059 56.400 -0.104 0.000 0.777 172 E CB 0.586 30.277 29.700 -0.014 0.000 1.108 172 E HN 0.281 nan 8.360 nan 0.000 0.401 173 W N 3.545 124.840 121.300 -0.008 0.000 2.368 173 W HA 0.119 4.775 4.660 -0.007 0.000 0.316 173 W C 0.157 176.674 176.519 -0.004 0.000 1.375 173 W CA -0.190 57.139 57.345 -0.027 0.000 1.261 173 W CB 0.679 30.122 29.460 -0.029 0.000 1.298 173 W HN 0.338 nan 8.180 nan 0.000 0.539 174 Q N 5.403 125.342 119.800 0.231 0.000 2.341 174 Q HA 0.274 4.610 4.340 -0.006 0.000 0.268 174 Q C -2.217 173.873 176.000 0.150 0.000 1.013 174 Q CA -2.285 53.644 55.803 0.209 0.000 0.798 174 Q CB 1.823 30.727 28.738 0.275 0.000 1.253 174 Q HN 0.050 nan 8.270 nan 0.000 0.457 175 P HA -0.047 nan 4.420 nan 0.000 0.264 175 P C -0.236 177.086 177.300 0.038 0.000 1.193 175 P CA 0.465 63.596 63.100 0.051 0.000 0.763 175 P CB 0.751 32.488 31.700 0.062 0.000 0.810 176 L N 3.003 124.128 121.223 -0.164 0.000 2.356 176 L HA 0.200 4.536 4.340 -0.006 0.000 0.193 176 L C 0.357 177.192 176.870 -0.058 0.000 1.087 176 L CA 0.652 55.324 54.840 -0.281 0.000 0.817 176 L CB -0.321 41.321 42.059 -0.695 0.000 1.035 176 L HN 0.422 nan 8.230 nan 0.000 0.482 177 Y N -1.972 118.255 120.300 -0.121 0.000 2.656 177 Y HA 0.596 5.143 4.550 -0.005 0.000 0.334 177 Y C -0.627 175.327 175.900 0.090 0.000 1.179 177 Y CA -1.580 56.517 58.100 -0.005 0.000 1.050 177 Y CB 0.719 39.148 38.460 -0.051 0.000 1.308 177 Y HN -0.078 nan 8.280 nan 0.000 0.456 178 T N 0.137 114.909 114.554 0.362 0.000 2.912 178 T HA 0.853 5.199 4.350 -0.006 0.000 0.288 178 T C -1.028 173.918 174.700 0.410 0.000 1.030 178 T CA -0.586 61.656 62.100 0.237 0.000 1.020 178 T CB 1.689 70.614 68.868 0.095 0.000 1.056 178 T HN 1.091 nan 8.240 nan 0.000 0.480 179 F N -1.328 118.735 119.950 0.187 0.000 2.686 179 F HA 0.793 5.316 4.527 -0.005 0.000 0.311 179 F C -0.320 175.559 175.800 0.133 0.000 1.128 179 F CA -1.109 56.973 58.000 0.136 0.000 0.946 179 F CB 1.116 40.185 39.000 0.116 0.000 1.336 179 F HN 0.849 nan 8.300 nan 0.000 0.457 180 T N -2.727 111.969 114.554 0.237 0.000 2.948 180 T HA 0.463 4.810 4.350 -0.006 0.000 0.285 180 T C 0.526 175.379 174.700 0.255 0.000 1.019 180 T CA 0.038 62.239 62.100 0.169 0.000 1.013 180 T CB 1.368 70.304 68.868 0.113 0.000 1.117 180 T HN 1.045 nan 8.240 nan 0.000 0.533 181 T N -2.155 112.490 114.554 0.152 0.000 3.235 181 T HA 0.208 4.555 4.350 -0.006 0.000 0.251 181 T C 0.395 175.137 174.700 0.071 0.000 1.060 181 T CA -0.414 61.751 62.100 0.109 0.000 0.949 181 T CB -0.478 68.416 68.868 0.042 0.000 1.020 181 T HN 0.788 nan 8.240 nan 0.000 0.564 182 E N 3.281 123.525 120.200 0.073 0.000 2.328 182 E HA 0.151 4.497 4.350 -0.006 0.000 0.265 182 E C -2.353 174.267 176.600 0.035 0.000 1.057 182 E CA -2.157 54.273 56.400 0.049 0.000 0.916 182 E CB 0.541 30.270 29.700 0.048 0.000 0.993 182 E HN 0.235 nan 8.360 nan 0.000 0.446 183 P HA 0.076 nan 4.420 nan 0.000 0.271 183 P C -1.038 176.268 177.300 0.010 0.000 1.216 183 P CA -0.022 63.081 63.100 0.006 0.000 0.771 183 P CB 0.565 32.267 31.700 0.004 0.000 0.864 184 R N 3.683 124.185 120.500 0.003 0.000 2.393 184 R HA 0.463 4.799 4.340 -0.006 0.000 0.310 184 R C -2.160 174.148 176.300 0.013 0.000 0.968 184 R CA -2.164 53.945 56.100 0.015 0.000 0.867 184 R CB 0.256 30.570 30.300 0.024 0.000 1.124 184 R HN 0.420 nan 8.270 nan 0.000 0.450 185 P HA 0.147 nan 4.420 nan 0.000 0.272 185 P C 0.494 177.814 177.300 0.034 0.000 1.230 185 P CA -0.388 62.727 63.100 0.025 0.000 0.788 185 P CB 1.109 32.824 31.700 0.025 0.000 0.949 186 R N 0.884 121.410 120.500 0.043 0.000 2.119 186 R HA -0.194 4.142 4.340 -0.006 0.000 0.246 186 R C 2.042 178.371 176.300 0.049 0.000 1.146 186 R CA 1.490 57.625 56.100 0.059 0.000 0.962 186 R CB -0.631 29.721 30.300 0.087 0.000 0.863 186 R HN 0.366 nan 8.270 nan 0.000 0.442 187 I N 1.404 121.995 120.570 0.036 0.000 2.454 187 I HA -0.214 3.952 4.170 -0.006 0.000 0.254 187 I C 0.920 177.050 176.117 0.021 0.000 1.156 187 I CA 1.623 62.936 61.300 0.022 0.000 1.433 187 I CB -0.209 37.797 38.000 0.011 0.000 1.082 187 I HN 0.171 nan 8.210 nan 0.000 0.432 188 D N -0.032 120.386 120.400 0.031 0.000 2.183 188 D HA -0.101 4.535 4.640 -0.006 0.000 0.203 188 D C 2.302 178.634 176.300 0.053 0.000 0.969 188 D CA 1.152 55.175 54.000 0.038 0.000 0.842 188 D CB -0.193 40.632 40.800 0.041 0.000 0.957 188 D HN 0.343 nan 8.370 nan 0.000 0.484 189 L N 0.635 121.897 121.223 0.065 0.000 2.056 189 L HA -0.102 4.234 4.340 -0.006 0.000 0.207 189 L C 2.285 179.091 176.870 -0.107 0.000 1.078 189 L CA 1.050 55.945 54.840 0.091 0.000 0.749 189 L CB -0.378 41.781 42.059 0.166 0.000 0.901 189 L HN -0.018 nan 8.230 nan 0.000 0.433 190 E N -0.144 120.032 120.200 -0.040 0.000 2.085 190 E HA -0.195 4.152 4.350 -0.006 0.000 0.194 190 E C 2.286 178.890 176.600 0.007 0.000 0.994 190 E CA 1.293 57.671 56.400 -0.037 0.000 0.801 190 E CB -0.068 29.639 29.700 0.012 0.000 0.743 190 E HN 0.255 nan 8.360 nan 0.000 0.453 191 V N 0.735 120.664 119.914 0.026 0.000 2.343 191 V HA -0.213 3.903 4.120 -0.006 0.000 0.247 191 V C 2.340 178.514 176.094 0.133 0.000 1.051 191 V CA 1.999 64.353 62.300 0.090 0.000 1.036 191 V CB -0.997 30.859 31.823 0.055 0.000 0.654 191 V HN 0.421 nan 8.190 nan 0.000 0.451 192 G N -1.049 107.776 108.800 0.042 0.000 2.446 192 G HA2 -0.331 3.626 3.960 -0.006 0.000 0.217 192 G HA3 -0.331 3.626 3.960 -0.006 0.000 0.217 192 G C 1.947 176.811 174.900 -0.060 0.000 1.168 192 G CA 1.351 46.491 45.100 0.067 0.000 0.771 192 G HN 0.499 nan 8.290 nan 0.000 0.551 193 S N -0.925 114.456 115.700 -0.533 0.000 2.382 193 S HA -0.121 4.346 4.470 -0.006 0.000 0.228 193 S C 1.898 176.551 174.600 0.088 0.000 1.027 193 S CA 1.369 59.304 58.200 -0.442 0.000 0.991 193 S CB -0.475 62.386 63.200 -0.564 0.000 0.823 193 S HN 0.579 nan 8.310 nan 0.000 0.469 194 W N 0.812 122.106 121.300 -0.009 0.000 2.318 194 W HA -0.273 4.381 4.660 -0.010 0.000 0.313 194 W C 1.994 178.608 176.519 0.159 0.000 1.221 194 W CA 1.785 59.174 57.345 0.074 0.000 1.266 194 W CB -0.840 28.659 29.460 0.064 0.000 1.150 194 W HN 0.509 nan 8.180 nan 0.000 0.496 195 Y N 1.000 121.389 120.300 0.148 0.000 2.114 195 Y HA -0.261 4.285 4.550 -0.007 0.000 0.284 195 Y C 2.496 178.459 175.900 0.105 0.000 1.143 195 Y CA 2.884 61.052 58.100 0.113 0.000 1.135 195 Y CB -0.868 37.680 38.460 0.146 0.000 0.980 195 Y HN -0.244 nan 8.280 nan 0.000 0.499 196 V N -0.087 119.992 119.914 0.275 0.000 2.515 196 V HA -0.241 3.876 4.120 -0.006 0.000 0.250 196 V C 2.237 178.487 176.094 0.259 0.000 1.058 196 V CA 2.028 64.505 62.300 0.296 0.000 1.064 196 V CB -0.908 31.146 31.823 0.384 0.000 0.675 196 V HN 0.625 nan 8.190 nan 0.000 0.461 197 S N -0.725 115.071 115.700 0.160 0.000 2.556 197 S HA -0.017 4.450 4.470 -0.006 0.000 0.216 197 S C 1.494 175.978 174.600 -0.194 0.000 0.970 197 S CA 0.677 58.907 58.200 0.051 0.000 0.912 197 S CB 0.152 63.350 63.200 -0.003 0.000 0.790 197 S HN 0.712 nan 8.310 nan 0.000 0.504 198 T N -2.968 111.388 114.554 -0.330 0.000 2.993 198 T HA 0.222 4.568 4.350 -0.006 0.000 0.260 198 T C 0.291 174.813 174.700 -0.298 0.000 0.939 198 T CA -0.349 61.492 62.100 -0.433 0.000 0.886 198 T CB -0.517 67.832 68.868 -0.866 0.000 1.209 198 T HN 0.465 nan 8.240 nan 0.000 0.518 199 H N 4.046 122.892 119.070 -0.374 0.000 2.848 199 H HA 0.205 4.757 4.556 -0.007 0.000 0.317 199 H C -1.633 173.558 175.328 -0.228 0.000 1.046 199 H CA -1.309 54.521 56.048 -0.364 0.000 1.470 199 H CB 1.819 31.129 29.762 -0.753 0.000 1.483 199 H HN 0.062 nan 8.280 nan 0.000 0.548 200 P HA -0.074 nan 4.420 nan 0.000 0.222 200 P C 1.147 178.375 177.300 -0.119 0.000 1.147 200 P CA 1.179 64.115 63.100 -0.272 0.000 0.790 200 P CB 0.054 31.587 31.700 -0.280 0.000 0.780 201 G N -0.566 108.250 108.800 0.026 0.000 3.042 201 G HA2 -0.033 3.923 3.960 -0.006 0.000 0.212 201 G HA3 -0.033 3.923 3.960 -0.006 0.000 0.212 201 G C 0.556 175.532 174.900 0.127 0.000 1.166 201 G CA -0.005 45.183 45.100 0.146 0.000 0.767 201 G HN 0.323 nan 8.290 nan 0.000 0.546 202 S N -0.100 115.663 115.700 0.106 0.000 2.537 202 S HA -0.022 4.444 4.470 -0.006 0.000 0.286 202 S C 1.522 176.138 174.600 0.026 0.000 1.299 202 S CA -0.361 57.877 58.200 0.064 0.000 1.067 202 S CB 0.191 63.434 63.200 0.073 0.000 0.864 202 S HN 0.482 nan 8.310 nan 0.000 0.494 203 H N 4.006 122.972 119.070 -0.173 0.000 2.426 203 H HA -0.154 4.399 4.556 -0.006 0.000 0.298 203 H C 0.814 175.892 175.328 -0.416 0.000 1.107 203 H CA 2.206 58.032 56.048 -0.371 0.000 1.298 203 H CB -0.046 29.350 29.762 -0.611 0.000 1.377 203 H HN 0.830 nan 8.280 nan 0.000 0.519 204 F N -0.723 119.287 119.950 0.100 0.000 2.789 204 F HA -0.006 4.518 4.527 -0.005 0.000 0.300 204 F C 2.170 177.984 175.800 0.024 0.000 1.132 204 F CA -0.161 57.893 58.000 0.089 0.000 1.404 204 F CB 0.494 39.669 39.000 0.293 0.000 1.114 204 F HN -0.016 nan 8.300 nan 0.000 0.584 205 V N -0.962 119.005 119.914 0.088 0.000 2.949 205 V HA -0.111 4.005 4.120 -0.006 0.000 0.245 205 V C 2.135 178.210 176.094 -0.032 0.000 1.086 205 V CA 1.855 64.163 62.300 0.013 0.000 1.097 205 V CB -0.293 31.517 31.823 -0.023 0.000 0.762 205 V HN 0.420 nan 8.190 nan 0.000 0.470 206 T N -2.563 111.955 114.554 -0.060 0.000 3.086 206 T HA 0.499 4.845 4.350 -0.006 0.000 0.250 206 T C 0.651 175.299 174.700 -0.086 0.000 1.074 206 T CA 0.585 62.646 62.100 -0.066 0.000 0.988 206 T CB 0.529 69.364 68.868 -0.055 0.000 0.988 206 T HN 0.529 nan 8.240 nan 0.000 0.530 207 G N 0.605 109.333 108.800 -0.119 0.000 2.606 207 G HA2 0.552 4.508 3.960 -0.006 0.000 0.300 207 G HA3 0.552 4.508 3.960 -0.006 0.000 0.300 207 G C -2.326 172.529 174.900 -0.075 0.000 1.360 207 G CA -0.951 44.080 45.100 -0.115 0.000 0.783 207 G HN 0.347 nan 8.290 nan 0.000 0.484 208 L N 0.330 121.525 121.223 -0.046 0.000 2.313 208 L HA 0.841 5.177 4.340 -0.006 0.000 0.283 208 L C -0.429 176.465 176.870 0.040 0.000 1.013 208 L CA -0.175 54.672 54.840 0.011 0.000 0.816 208 L CB 2.043 44.103 42.059 0.002 0.000 1.236 208 L HN 0.491 nan 8.230 nan 0.000 0.419 209 T N 4.519 119.159 114.554 0.144 0.000 2.841 209 T HA 0.731 5.077 4.350 -0.006 0.000 0.285 209 T C -1.192 173.637 174.700 0.216 0.000 0.991 209 T CA -0.402 61.826 62.100 0.214 0.000 0.966 209 T CB 1.549 70.682 68.868 0.441 0.000 0.962 209 T HN 0.368 nan 8.240 nan 0.000 0.438 210 V N 2.061 122.005 119.914 0.050 0.000 2.686 210 V HA 0.948 5.065 4.120 -0.006 0.000 0.306 210 V C -0.464 175.534 176.094 -0.161 0.000 1.065 210 V CA -0.782 61.427 62.300 -0.151 0.000 0.894 210 V CB 1.693 33.166 31.823 -0.583 0.000 1.004 210 V HN 1.121 nan 8.190 nan 0.000 0.424 211 A N 3.366 126.200 122.820 0.023 0.000 2.587 211 A HA 0.988 5.305 4.320 -0.006 0.000 0.293 211 A C -1.629 176.151 177.584 0.328 0.000 1.087 211 A CA -0.727 51.430 52.037 0.201 0.000 0.692 211 A CB 2.357 21.410 19.000 0.089 0.000 1.291 211 A HN 1.258 nan 8.150 nan 0.000 0.407 212 V N 0.627 120.788 119.914 0.412 0.000 3.077 212 V HA 0.652 4.768 4.120 -0.006 0.000 0.299 212 V C -1.653 174.618 176.094 0.296 0.000 1.276 212 V CA -0.370 62.116 62.300 0.311 0.000 0.993 212 V CB 2.359 34.345 31.823 0.272 0.000 1.076 212 V HN 1.094 nan 8.190 nan 0.000 0.434 213 V N 4.676 124.710 119.914 0.200 0.000 2.443 213 V HA 0.594 4.710 4.120 -0.006 0.000 0.293 213 V C 0.304 176.510 176.094 0.187 0.000 1.021 213 V CA -0.010 62.391 62.300 0.169 0.000 0.848 213 V CB 1.830 33.654 31.823 0.002 0.000 0.998 213 V HN 1.080 nan 8.190 nan 0.000 0.424 214 T N -0.337 114.374 114.554 0.263 0.000 2.884 214 T HA 0.310 4.657 4.350 -0.006 0.000 0.277 214 T C 0.776 175.657 174.700 0.301 0.000 0.976 214 T CA -0.458 61.786 62.100 0.240 0.000 0.956 214 T CB 1.164 70.176 68.868 0.240 0.000 1.113 214 T HN 0.431 nan 8.240 nan 0.000 0.554 215 D N 0.333 120.856 120.400 0.205 0.000 2.133 215 D HA -0.081 4.555 4.640 -0.006 0.000 0.195 215 D C 1.392 177.761 176.300 0.114 0.000 0.997 215 D CA 1.372 55.450 54.000 0.130 0.000 0.840 215 D CB -0.149 40.687 40.800 0.060 0.000 0.947 215 D HN 0.591 nan 8.370 nan 0.000 0.452 216 D N -0.772 119.718 120.400 0.149 0.000 2.367 216 D HA 0.311 4.947 4.640 -0.006 0.000 0.207 216 D C 0.208 176.588 176.300 0.134 0.000 1.034 216 D CA 0.253 54.316 54.000 0.106 0.000 0.861 216 D CB 0.912 41.754 40.800 0.070 0.000 0.943 216 D HN 0.089 nan 8.370 nan 0.000 0.515 217 A N 0.396 123.333 122.820 0.195 0.000 2.589 217 A HA 0.615 4.931 4.320 -0.006 0.000 0.296 217 A C -0.946 176.678 177.584 0.066 0.000 1.062 217 A CA -0.781 51.283 52.037 0.045 0.000 0.686 217 A CB 1.517 20.391 19.000 -0.210 0.000 1.282 217 A HN -0.104 nan 8.150 nan 0.000 0.404 218 R N 0.944 121.422 120.500 -0.037 0.000 2.229 218 R HA 0.505 4.841 4.340 -0.006 0.000 0.328 218 R C -1.652 174.599 176.300 -0.081 0.000 1.009 218 R CA -0.157 55.929 56.100 -0.022 0.000 0.864 218 R CB 0.947 31.197 30.300 -0.084 0.000 1.085 218 R HN 0.647 nan 8.270 nan 0.000 0.453 219 Y N 1.469 121.825 120.300 0.093 0.000 2.341 219 Y HA 0.292 4.838 4.550 -0.005 0.000 0.337 219 Y C 0.154 176.177 175.900 0.206 0.000 1.014 219 Y CA -0.884 57.319 58.100 0.172 0.000 1.111 219 Y CB 1.587 40.188 38.460 0.235 0.000 1.194 219 Y HN 0.507 nan 8.280 nan 0.000 0.462 220 N N 2.999 121.889 118.700 0.318 0.000 2.533 220 N HA 0.340 5.077 4.740 -0.006 0.000 0.289 220 N C -2.344 173.302 175.510 0.227 0.000 1.103 220 N CA -0.515 52.659 53.050 0.207 0.000 0.877 220 N CB 1.067 39.603 38.487 0.081 0.000 1.419 220 N HN 0.570 nan 8.380 nan 0.000 0.517 221 L N 2.879 124.218 121.223 0.193 0.000 2.287 221 L HA 0.702 5.038 4.340 -0.006 0.000 0.287 221 L C -0.737 176.196 176.870 0.106 0.000 1.022 221 L CA -0.458 54.489 54.840 0.177 0.000 0.814 221 L CB 0.793 42.938 42.059 0.143 0.000 1.217 221 L HN 0.535 nan 8.230 nan 0.000 0.420 222 R N 4.078 124.644 120.500 0.109 0.000 2.435 222 R HA 0.717 5.053 4.340 -0.006 0.000 0.308 222 R C 0.487 176.828 176.300 0.070 0.000 0.975 222 R CA 0.314 56.455 56.100 0.068 0.000 0.867 222 R CB 0.990 31.322 30.300 0.054 0.000 1.171 222 R HN 0.963 nan 8.270 nan 0.000 0.470 223 G N 4.869 113.699 108.800 0.051 0.000 2.660 223 G HA2 -0.470 3.486 3.960 -0.006 0.000 0.321 223 G HA3 -0.470 3.486 3.960 -0.006 0.000 0.321 223 G C 0.596 175.571 174.900 0.124 0.000 1.246 223 G CA 0.770 45.905 45.100 0.059 0.000 1.000 223 G HN 0.757 nan 8.290 nan 0.000 0.550 224 R N 0.840 121.422 120.500 0.136 0.000 2.275 224 R HA 0.169 4.505 4.340 -0.006 0.000 0.199 224 R C 0.324 176.768 176.300 0.240 0.000 0.989 224 R CA 0.817 57.058 56.100 0.236 0.000 1.016 224 R CB -0.152 30.252 30.300 0.172 0.000 0.918 224 R HN 0.372 nan 8.270 nan 0.000 0.473 225 N N 1.882 120.671 118.700 0.147 0.000 2.426 225 N HA 0.115 4.852 4.740 -0.006 0.000 0.257 225 N C -1.412 174.191 175.510 0.155 0.000 1.002 225 N CA -0.424 52.682 53.050 0.094 0.000 0.942 225 N CB 1.891 40.407 38.487 0.049 0.000 1.112 225 N HN 0.060 nan 8.380 nan 0.000 0.499 226 L N 2.518 123.823 121.223 0.137 0.000 2.265 226 L HA 0.552 4.888 4.340 -0.006 0.000 0.289 226 L C -0.351 176.635 176.870 0.193 0.000 1.033 226 L CA -0.845 54.129 54.840 0.224 0.000 0.814 226 L CB 0.633 42.859 42.059 0.279 0.000 1.203 226 L HN 0.523 nan 8.230 nan 0.000 0.423 227 A N 5.273 128.228 122.820 0.226 0.000 2.292 227 A HA 0.757 5.073 4.320 -0.006 0.000 0.319 227 A C -1.012 176.636 177.584 0.105 0.000 1.206 227 A CA -0.522 51.638 52.037 0.206 0.000 0.835 227 A CB 1.018 20.211 19.000 0.323 0.000 1.164 227 A HN 0.541 nan 8.150 nan 0.000 0.505 228 V N 3.793 123.705 119.914 -0.004 0.000 2.407 228 V HA 0.312 4.428 4.120 -0.006 0.000 0.291 228 V C -0.421 175.663 176.094 -0.016 0.000 1.018 228 V CA -0.434 61.769 62.300 -0.162 0.000 0.842 228 V CB 1.060 32.690 31.823 -0.321 0.000 0.996 228 V HN 0.939 nan 8.190 nan 0.000 0.426 229 H N 5.036 123.989 119.070 -0.195 0.000 2.556 229 H HA 0.587 5.139 4.556 -0.006 0.000 0.310 229 H C -0.209 175.052 175.328 -0.112 0.000 1.057 229 H CA -0.642 55.332 56.048 -0.123 0.000 1.264 229 H CB 1.641 31.375 29.762 -0.048 0.000 1.404 229 H HN 0.561 nan 8.280 nan 0.000 0.462 230 R N 1.022 121.514 120.500 -0.012 0.000 2.923 230 R HA 0.262 4.599 4.340 -0.006 0.000 0.252 230 R C -0.318 175.978 176.300 -0.006 0.000 1.130 230 R CA -0.939 55.155 56.100 -0.011 0.000 1.043 230 R CB 1.591 31.864 30.300 -0.046 0.000 1.205 230 R HN 0.379 nan 8.270 nan 0.000 0.495 231 S N -0.033 115.668 115.700 0.001 0.000 2.465 231 S HA 0.328 4.794 4.470 -0.006 0.000 0.280 231 S C 0.981 175.565 174.600 -0.026 0.000 1.232 231 S CA 1.030 59.225 58.200 -0.008 0.000 1.066 231 S CB -0.019 63.177 63.200 -0.006 0.000 0.929 231 S HN 0.823 nan 8.310 nan 0.000 0.494 232 G N 2.921 111.699 108.800 -0.038 0.000 2.213 232 G HA2 0.065 4.022 3.960 -0.006 0.000 0.236 232 G HA3 0.065 4.022 3.960 -0.006 0.000 0.236 232 G C 0.080 174.944 174.900 -0.060 0.000 0.991 232 G CA -0.212 44.862 45.100 -0.044 0.000 0.629 232 G HN 1.683 nan 8.290 nan 0.000 0.517 233 A N -1.119 121.653 122.820 -0.079 0.000 2.589 233 A HA 0.820 5.136 4.320 -0.006 0.000 0.296 233 A C -0.473 177.016 177.584 -0.158 0.000 1.062 233 A CA 0.546 52.521 52.037 -0.104 0.000 0.686 233 A CB 1.255 20.205 19.000 -0.083 0.000 1.282 233 A HN 0.861 nan 8.150 nan 0.000 0.404 234 T N 1.905 116.330 114.554 -0.215 0.000 2.823 234 T HA 0.564 4.910 4.350 -0.006 0.000 0.279 234 T C -0.587 173.917 174.700 -0.327 0.000 0.998 234 T CA -0.271 61.636 62.100 -0.322 0.000 0.994 234 T CB 1.090 69.681 68.868 -0.462 0.000 0.960 234 T HN 0.630 nan 8.240 nan 0.000 0.448 235 E N 2.115 122.118 120.200 -0.327 0.000 2.195 235 E HA 0.405 4.751 4.350 -0.006 0.000 0.271 235 E C -0.881 175.488 176.600 -0.385 0.000 0.923 235 E CA -1.023 55.212 56.400 -0.276 0.000 0.790 235 E CB 1.288 30.903 29.700 -0.141 0.000 1.155 235 E HN 0.529 nan 8.360 nan 0.000 0.402 236 H N 2.185 121.236 119.070 -0.033 0.000 2.708 236 H HA 0.386 4.939 4.556 -0.006 0.000 0.320 236 H C -0.636 174.642 175.328 -0.084 0.000 0.991 236 H CA -0.507 55.519 56.048 -0.037 0.000 1.243 236 H CB 0.724 30.467 29.762 -0.032 0.000 1.446 236 H HN 0.397 nan 8.280 nan 0.000 0.502 237 I N 2.859 123.411 120.570 -0.028 0.000 2.354 237 I HA 0.293 4.459 4.170 -0.006 0.000 0.292 237 I C 0.513 176.429 176.117 -0.334 0.000 0.989 237 I CA -0.496 60.667 61.300 -0.228 0.000 1.188 237 I CB 1.630 39.419 38.000 -0.352 0.000 1.342 237 I HN 0.217 nan 8.210 nan 0.000 0.457 238 R N 6.842 127.167 120.500 -0.293 0.000 2.288 238 R HA 0.445 4.781 4.340 -0.006 0.000 0.326 238 R C -1.237 174.931 176.300 -0.220 0.000 0.959 238 R CA -0.560 55.419 56.100 -0.202 0.000 0.834 238 R CB 0.711 30.966 30.300 -0.074 0.000 1.157 238 R HN 0.383 nan 8.270 nan 0.000 0.470 239 F N 2.624 122.608 119.950 0.057 0.000 2.429 239 F HA 0.037 4.561 4.527 -0.005 0.000 0.348 239 F C 1.467 177.287 175.800 0.035 0.000 1.109 239 F CA -0.321 57.709 58.000 0.049 0.000 1.232 239 F CB 0.901 39.935 39.000 0.057 0.000 1.157 239 F HN 0.549 nan 8.300 nan 0.000 0.564 240 D N 0.254 120.796 120.400 0.236 0.000 2.144 240 D HA -0.059 4.578 4.640 -0.006 0.000 0.200 240 D C 0.785 177.151 176.300 0.110 0.000 0.978 240 D CA 1.333 55.409 54.000 0.128 0.000 0.833 240 D CB 0.141 41.000 40.800 0.099 0.000 0.961 240 D HN 0.459 nan 8.370 nan 0.000 0.470 241 S N -2.115 113.657 115.700 0.119 0.000 2.672 241 S HA 0.632 5.098 4.470 -0.006 0.000 0.271 241 S C 0.740 175.367 174.600 0.044 0.000 1.171 241 S CA -0.186 58.055 58.200 0.069 0.000 0.817 241 S CB 1.286 64.511 63.200 0.042 0.000 1.150 241 S HN -0.057 nan 8.310 nan 0.000 0.478 242 A N 0.555 123.385 122.820 0.016 0.000 2.019 242 A HA 0.301 4.618 4.320 -0.006 0.000 0.219 242 A C 2.269 179.826 177.584 -0.045 0.000 1.164 242 A CA 1.965 53.994 52.037 -0.014 0.000 0.644 242 A CB -1.618 17.375 19.000 -0.011 0.000 0.805 242 A HN 1.517 nan 8.150 nan 0.000 0.449 243 A N -0.690 122.112 122.820 -0.031 0.000 1.902 243 A HA -0.198 4.119 4.320 -0.006 0.000 0.217 243 A C 2.081 179.613 177.584 -0.087 0.000 1.181 243 A CA 1.912 53.924 52.037 -0.043 0.000 0.623 243 A CB -0.475 18.514 19.000 -0.017 0.000 0.818 243 A HN 0.512 nan 8.150 nan 0.000 0.443 244 Q N -0.509 119.233 119.800 -0.097 0.000 2.172 244 Q HA -0.024 4.313 4.340 -0.006 0.000 0.200 244 Q C 2.040 177.690 176.000 -0.582 0.000 0.964 244 Q CA 1.393 57.062 55.803 -0.224 0.000 0.855 244 Q CB -0.473 28.240 28.738 -0.042 0.000 0.918 244 Q HN 0.464 nan 8.270 nan 0.000 0.444 245 V N 0.043 119.682 119.914 -0.458 0.000 2.307 245 V HA -0.233 3.883 4.120 -0.006 0.000 0.245 245 V C 1.924 177.862 176.094 -0.261 0.000 1.045 245 V CA 1.304 63.333 62.300 -0.450 0.000 1.024 245 V CB -0.495 31.237 31.823 -0.151 0.000 0.651 245 V HN 0.262 nan 8.190 nan 0.000 0.449 246 L N 0.520 121.648 121.223 -0.160 0.000 2.042 246 L HA -0.233 4.104 4.340 -0.006 0.000 0.210 246 L C 2.239 179.053 176.870 -0.092 0.000 1.076 246 L CA 2.428 57.210 54.840 -0.097 0.000 0.749 246 L CB -0.847 41.173 42.059 -0.066 0.000 0.893 246 L HN 0.493 nan 8.230 nan 0.000 0.432 247 D N -0.979 119.345 120.400 -0.127 0.000 2.123 247 D HA -0.213 4.424 4.640 -0.006 0.000 0.196 247 D C 2.166 178.417 176.300 -0.081 0.000 0.992 247 D CA 1.280 55.223 54.000 -0.094 0.000 0.833 247 D CB 0.070 40.812 40.800 -0.098 0.000 0.954 247 D HN 0.305 nan 8.370 nan 0.000 0.455 248 A N 0.063 122.789 122.820 -0.157 0.000 1.902 248 A HA -0.103 4.213 4.320 -0.006 0.000 0.217 248 A C 2.396 180.086 177.584 0.176 0.000 1.181 248 A CA 1.190 53.217 52.037 -0.016 0.000 0.623 248 A CB -0.813 18.145 19.000 -0.071 0.000 0.818 248 A HN 0.392 nan 8.150 nan 0.000 0.443 249 I N -0.577 120.063 120.570 0.116 0.000 2.163 249 I HA -0.234 3.933 4.170 -0.006 0.000 0.243 249 I C 2.384 178.575 176.117 0.124 0.000 1.085 249 I CA 1.356 62.742 61.300 0.144 0.000 1.347 249 I CB -0.249 37.757 38.000 0.011 0.000 1.044 249 I HN 0.174 nan 8.210 nan 0.000 0.408 250 V N 0.849 120.791 119.914 0.047 0.000 2.283 250 V HA -0.241 3.875 4.120 -0.006 0.000 0.243 250 V C 1.690 177.798 176.094 0.023 0.000 1.039 250 V CA 2.406 64.721 62.300 0.025 0.000 1.016 250 V CB -0.767 31.055 31.823 -0.001 0.000 0.650 250 V HN 0.459 nan 8.190 nan 0.000 0.449 251 N N -1.103 117.603 118.700 0.010 0.000 2.432 251 N HA 0.047 4.783 4.740 -0.006 0.000 0.174 251 N C 1.952 177.435 175.510 -0.044 0.000 1.037 251 N CA 0.166 53.208 53.050 -0.014 0.000 0.892 251 N CB 0.093 38.571 38.487 -0.016 0.000 1.049 251 N HN 0.250 nan 8.380 nan 0.000 0.442 252 R N -0.030 120.432 120.500 -0.064 0.000 2.075 252 R HA 0.142 4.478 4.340 -0.006 0.000 0.220 252 R C 0.729 176.820 176.300 -0.349 0.000 1.118 252 R CA 0.954 56.919 56.100 -0.225 0.000 0.986 252 R CB 0.020 30.154 30.300 -0.277 0.000 0.884 252 R HN 0.151 nan 8.270 nan 0.000 0.439 253 F N -0.287 119.628 119.950 -0.059 0.000 2.776 253 F HA 0.289 4.812 4.527 -0.007 0.000 0.300 253 F C 1.371 177.142 175.800 -0.049 0.000 1.116 253 F CA 0.645 58.609 58.000 -0.060 0.000 1.375 253 F CB 0.826 39.814 39.000 -0.021 0.000 1.109 253 F HN 0.314 nan 8.300 nan 0.000 0.585 254 G N 1.561 110.413 108.800 0.086 0.000 2.160 254 G HA2 -0.317 3.639 3.960 -0.006 0.000 0.251 254 G HA3 -0.317 3.639 3.960 -0.006 0.000 0.251 254 G C 0.136 175.060 174.900 0.040 0.000 1.008 254 G CA -0.152 44.969 45.100 0.035 0.000 0.724 254 G HN 0.324 nan 8.290 nan 0.000 0.514 255 I N 0.738 121.344 120.570 0.060 0.000 2.365 255 I HA 0.254 4.420 4.170 -0.006 0.000 0.291 255 I C 0.158 176.277 176.117 0.003 0.000 1.004 255 I CA -0.626 60.689 61.300 0.024 0.000 1.311 255 I CB 1.211 39.222 38.000 0.017 0.000 1.401 255 I HN 0.085 nan 8.210 nan 0.000 0.491 256 D N 6.691 127.085 120.400 -0.011 0.000 2.339 256 D HA 0.178 4.814 4.640 -0.006 0.000 0.241 256 D C 0.618 176.905 176.300 -0.022 0.000 1.183 256 D CA 0.065 54.056 54.000 -0.015 0.000 0.859 256 D CB 0.931 41.721 40.800 -0.017 0.000 1.067 256 D HN 0.412 nan 8.370 nan 0.000 0.484 257 L N 3.143 124.354 121.223 -0.020 0.000 2.375 257 L HA 0.165 4.501 4.340 -0.006 0.000 0.215 257 L C 2.406 179.262 176.870 -0.023 0.000 1.108 257 L CA 0.398 55.224 54.840 -0.025 0.000 0.830 257 L CB -0.105 41.940 42.059 -0.024 0.000 0.959 257 L HN 0.554 nan 8.230 nan 0.000 0.457 258 G N 0.362 109.150 108.800 -0.019 0.000 2.562 258 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.223 258 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.223 258 G C 1.142 176.031 174.900 -0.019 0.000 1.102 258 G CA 1.342 46.431 45.100 -0.017 0.000 0.742 258 G HN 0.372 nan 8.290 nan 0.000 0.587 259 D N -0.140 120.247 120.400 -0.022 0.000 2.218 259 D HA -0.029 4.607 4.640 -0.006 0.000 0.204 259 D C 1.909 178.193 176.300 -0.026 0.000 0.976 259 D CA 0.496 54.481 54.000 -0.024 0.000 0.853 259 D CB -0.153 40.629 40.800 -0.030 0.000 0.939 259 D HN 0.329 nan 8.370 nan 0.000 0.481 260 L N 0.227 121.433 121.223 -0.028 0.000 2.984 260 L HA 0.443 4.779 4.340 -0.006 0.000 0.246 260 L C 0.377 177.233 176.870 -0.024 0.000 1.268 260 L CA -0.690 54.132 54.840 -0.030 0.000 1.054 260 L CB 0.294 42.332 42.059 -0.036 0.000 1.393 260 L HN -0.033 nan 8.230 nan 0.000 0.532 261 A N -0.249 122.558 122.820 -0.020 0.000 2.462 261 A HA 0.469 4.785 4.320 -0.006 0.000 0.243 261 A C 1.426 179.000 177.584 -0.016 0.000 1.076 261 A CA 0.746 52.772 52.037 -0.017 0.000 0.773 261 A CB 0.084 19.075 19.000 -0.015 0.000 1.010 261 A HN 0.649 nan 8.150 nan 0.000 0.493 262 G N 1.393 110.184 108.800 -0.015 0.000 2.176 262 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.253 262 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.253 262 G C 0.820 175.711 174.900 -0.015 0.000 0.979 262 G CA 0.760 45.852 45.100 -0.014 0.000 0.641 262 G HN 0.828 nan 8.290 nan 0.000 0.530 263 R N -0.052 120.437 120.500 -0.018 0.000 2.365 263 R HA 0.224 4.560 4.340 -0.006 0.000 0.223 263 R C 0.617 176.904 176.300 -0.021 0.000 0.899 263 R CA 0.190 56.278 56.100 -0.021 0.000 1.059 263 R CB 0.315 30.600 30.300 -0.025 0.000 1.086 263 R HN 0.232 nan 8.270 nan 0.000 0.522 264 D N 0.836 121.225 120.400 -0.019 0.000 2.927 264 D HA -0.130 4.506 4.640 -0.006 0.000 0.236 264 D C 0.812 177.098 176.300 -0.022 0.000 1.163 264 D CA 0.159 54.148 54.000 -0.019 0.000 0.801 264 D CB -0.526 40.264 40.800 -0.016 0.000 0.975 264 D HN -0.050 nan 8.370 nan 0.000 0.413 265 V N 1.514 121.413 119.914 -0.025 0.000 2.324 265 V HA -0.303 3.813 4.120 -0.006 0.000 0.250 265 V C 2.629 178.707 176.094 -0.026 0.000 1.060 265 V CA 2.598 64.881 62.300 -0.028 0.000 1.042 265 V CB -0.401 31.404 31.823 -0.031 0.000 0.650 265 V HN 0.542 nan 8.190 nan 0.000 0.450 266 Q N -0.484 119.301 119.800 -0.024 0.000 2.079 266 Q HA -0.171 4.165 4.340 -0.006 0.000 0.200 266 Q C 2.291 178.280 176.000 -0.018 0.000 0.974 266 Q CA 1.699 57.488 55.803 -0.023 0.000 0.840 266 Q CB -0.269 28.456 28.738 -0.021 0.000 0.898 266 Q HN 0.660 nan 8.270 nan 0.000 0.430 267 A N 0.623 123.433 122.820 -0.017 0.000 1.933 267 A HA -0.206 4.111 4.320 -0.006 0.000 0.218 267 A C 2.015 179.590 177.584 -0.016 0.000 1.175 267 A CA 1.632 53.660 52.037 -0.014 0.000 0.628 267 A CB -0.458 18.534 19.000 -0.013 0.000 0.814 267 A HN 0.263 nan 8.150 nan 0.000 0.444 268 R N -0.298 120.191 120.500 -0.019 0.000 2.090 268 R HA -0.015 4.321 4.340 -0.006 0.000 0.228 268 R C 1.748 178.037 176.300 -0.019 0.000 1.110 268 R CA 1.804 57.891 56.100 -0.021 0.000 0.973 268 R CB -0.919 29.366 30.300 -0.026 0.000 0.869 268 R HN 0.231 nan 8.270 nan 0.000 0.440 269 V N 0.946 120.849 119.914 -0.020 0.000 2.490 269 V HA -0.163 3.954 4.120 -0.006 0.000 0.250 269 V C 2.260 178.349 176.094 -0.008 0.000 1.061 269 V CA 1.773 64.063 62.300 -0.016 0.000 1.064 269 V CB -0.826 30.984 31.823 -0.021 0.000 0.670 269 V HN 0.519 nan 8.190 nan 0.000 0.461 270 A N -0.202 122.613 122.820 -0.008 0.000 2.070 270 A HA -0.224 4.093 4.320 -0.006 0.000 0.220 270 A C 2.076 179.659 177.584 -0.002 0.000 1.159 270 A CA 1.667 53.703 52.037 -0.002 0.000 0.656 270 A CB -0.396 18.602 19.000 -0.003 0.000 0.800 270 A HN 0.667 nan 8.150 nan 0.000 0.453 271 E N -0.522 119.674 120.200 -0.008 0.000 2.427 271 E HA -0.004 4.342 4.350 -0.006 0.000 0.196 271 E C 0.940 177.534 176.600 -0.010 0.000 1.028 271 E CA 0.994 57.389 56.400 -0.010 0.000 0.864 271 E CB 0.068 29.760 29.700 -0.014 0.000 0.813 271 E HN 0.625 nan 8.360 nan 0.000 0.514 272 V N -2.177 117.732 119.914 -0.009 0.000 2.991 272 V HA 0.222 4.339 4.120 -0.006 0.000 0.355 272 V C 1.149 177.242 176.094 -0.002 0.000 1.384 272 V CA -0.192 62.100 62.300 -0.013 0.000 1.171 272 V CB -0.446 31.362 31.823 -0.024 0.000 1.190 272 V HN 0.113 nan 8.190 nan 0.000 0.540 273 L N -0.181 121.048 121.223 0.010 0.000 2.131 273 L HA 0.035 4.371 4.340 -0.006 0.000 0.210 273 L C 1.494 178.379 176.870 0.024 0.000 1.092 273 L CA 1.624 56.481 54.840 0.029 0.000 0.759 273 L CB -0.159 41.922 42.059 0.038 0.000 0.903 273 L HN 0.428 nan 8.230 nan 0.000 0.435 274 D N -1.151 119.254 120.400 0.009 0.000 2.501 274 D HA 0.089 4.725 4.640 -0.006 0.000 0.224 274 D C 0.796 177.092 176.300 -0.007 0.000 1.202 274 D CA 0.266 54.268 54.000 0.003 0.000 0.829 274 D CB 0.564 41.364 40.800 0.001 0.000 1.023 274 D HN 0.297 nan 8.370 nan 0.000 0.499 275 T N 0.000 114.546 114.554 -0.014 0.000 3.816 275 T HA 0.000 4.346 4.350 -0.006 0.000 0.228 275 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 275 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658