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 3oac_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFDFDGYMLR KAKSVNKALE AAVQMKEPLK IHESMRYSLL AGGKRVRPML DATA SEQUENCE CIAACELVGG DESTAMPAAC AVEMIHTMSL MHDDLPCMDN DDLRRGKPTN DATA SEQUENCE HMAFGESVAV LAGDALLSFA FEHVAAATKG APPERIVRVL GELAVSIGSE DATA SEQUENCE GLVAGQVVDV CSEGMAEVGL DHLEFIHHHK TAALLQGSVV LGAILGGGKE DATA SEQUENCE EEVAKLRKFA NCIGLLFQVV DDILDVTKXX XXXXXXXXXX XXXXKTTYPK DATA SEQUENCE LIGVEKSKEF ADRLNREAQE QLLHFHPHRA APLIALANYI AYRDN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 F N 3.465 123.439 119.950 0.041 0.000 2.417 2 F HA 0.056 4.584 4.527 0.003 0.000 0.412 2 F C 0.533 176.387 175.800 0.090 0.000 0.964 2 F CA 0.659 58.692 58.000 0.055 0.000 1.081 2 F CB 0.116 39.130 39.000 0.023 0.000 0.909 2 F HN 0.646 nan 8.300 nan 0.000 0.522 3 D N 6.688 126.764 120.400 -0.541 0.000 2.468 3 D HA -0.005 4.636 4.640 0.002 0.000 0.218 3 D C 0.814 176.685 176.300 -0.716 0.000 1.155 3 D CA -0.248 53.497 54.000 -0.425 0.000 0.924 3 D CB -0.231 40.445 40.800 -0.208 0.000 1.029 3 D HN 0.445 nan 8.370 nan 0.000 0.515 4 F N 3.387 122.858 119.950 -0.799 0.000 2.171 4 F HA -0.140 4.388 4.527 0.002 0.000 0.300 4 F C 1.510 177.220 175.800 -0.150 0.000 1.090 4 F CA 1.285 58.988 58.000 -0.495 0.000 1.293 4 F CB 0.109 39.075 39.000 -0.057 0.000 1.013 4 F HN 0.293 nan 8.300 nan 0.000 0.486 5 D N 0.336 120.623 120.400 -0.189 0.000 2.108 5 D HA -0.200 4.442 4.640 0.002 0.000 0.190 5 D C 2.503 178.662 176.300 -0.235 0.000 0.995 5 D CA 1.861 55.711 54.000 -0.250 0.000 0.834 5 D CB -1.200 39.529 40.800 -0.120 0.000 0.967 5 D HN 0.425 nan 8.370 nan 0.000 0.446 6 G N -0.351 108.347 108.800 -0.169 0.000 2.442 6 G HA2 -0.321 3.641 3.960 0.002 0.000 0.219 6 G HA3 -0.321 3.641 3.960 0.002 0.000 0.219 6 G C 1.600 176.423 174.900 -0.128 0.000 1.141 6 G CA 0.982 46.002 45.100 -0.133 0.000 0.763 6 G HN 0.315 nan 8.290 nan 0.000 0.554 7 Y N 0.745 120.903 120.300 -0.237 0.000 2.070 7 Y HA -0.203 4.348 4.550 0.002 0.000 0.280 7 Y C 2.872 178.683 175.900 -0.150 0.000 1.148 7 Y CA 2.132 60.160 58.100 -0.119 0.000 1.125 7 Y CB -0.170 38.300 38.460 0.018 0.000 0.975 7 Y HN 0.091 nan 8.280 nan 0.000 0.492 8 M N -0.453 119.026 119.600 -0.201 0.000 2.082 8 M HA -0.235 4.247 4.480 0.002 0.000 0.258 8 M C 2.157 178.290 176.300 -0.279 0.000 1.069 8 M CA 1.445 56.562 55.300 -0.305 0.000 1.102 8 M CB -1.528 30.786 32.600 -0.477 0.000 1.336 8 M HN 0.377 nan 8.290 nan 0.000 0.404 9 L N -0.070 121.010 121.223 -0.239 0.000 2.012 9 L HA -0.203 4.138 4.340 0.002 0.000 0.210 9 L C 2.585 179.346 176.870 -0.183 0.000 1.073 9 L CA 1.840 56.571 54.840 -0.182 0.000 0.748 9 L CB -0.970 41.003 42.059 -0.144 0.000 0.891 9 L HN 0.317 nan 8.230 nan 0.000 0.431 10 R N -0.713 119.661 120.500 -0.210 0.000 2.080 10 R HA -0.174 4.167 4.340 0.002 0.000 0.236 10 R C 2.181 178.348 176.300 -0.222 0.000 1.137 10 R CA 1.223 57.204 56.100 -0.198 0.000 0.943 10 R CB -0.381 29.796 30.300 -0.204 0.000 0.846 10 R HN 0.283 nan 8.270 nan 0.000 0.431 11 K N 0.604 120.808 120.400 -0.326 0.000 2.026 11 K HA -0.084 4.238 4.320 0.002 0.000 0.208 11 K C 2.144 178.644 176.600 -0.166 0.000 1.048 11 K CA 1.473 57.602 56.287 -0.263 0.000 0.929 11 K CB -0.575 31.727 32.500 -0.330 0.000 0.713 11 K HN 0.183 nan 8.250 nan 0.000 0.439 12 A N 2.206 124.929 122.820 -0.161 0.000 1.892 12 A HA -0.221 4.100 4.320 0.002 0.000 0.218 12 A C 2.231 179.759 177.584 -0.094 0.000 1.188 12 A CA 1.879 53.846 52.037 -0.117 0.000 0.631 12 A CB -0.396 18.532 19.000 -0.120 0.000 0.822 12 A HN 0.114 nan 8.150 nan 0.000 0.447 13 K N 0.262 120.602 120.400 -0.100 0.000 2.063 13 K HA -0.085 4.237 4.320 0.002 0.000 0.208 13 K C 2.264 178.825 176.600 -0.066 0.000 1.048 13 K CA 1.796 58.037 56.287 -0.077 0.000 0.928 13 K CB -0.613 31.841 32.500 -0.078 0.000 0.713 13 K HN 0.430 nan 8.250 nan 0.000 0.442 14 S N 0.101 115.755 115.700 -0.076 0.000 2.368 14 S HA -0.076 4.395 4.470 0.002 0.000 0.224 14 S C 2.014 176.588 174.600 -0.044 0.000 1.029 14 S CA 1.132 59.297 58.200 -0.058 0.000 0.988 14 S CB -0.083 63.077 63.200 -0.067 0.000 0.838 14 S HN 0.091 nan 8.310 nan 0.000 0.462 15 V N 2.964 122.846 119.914 -0.052 0.000 2.295 15 V HA -0.165 3.957 4.120 0.002 0.000 0.246 15 V C 2.087 178.163 176.094 -0.031 0.000 1.049 15 V CA 1.600 63.877 62.300 -0.038 0.000 1.024 15 V CB -0.806 30.989 31.823 -0.047 0.000 0.648 15 V HN 0.418 nan 8.190 nan 0.000 0.447 16 N N 0.267 118.943 118.700 -0.040 0.000 2.149 16 N HA -0.201 4.540 4.740 0.002 0.000 0.188 16 N C 1.804 177.297 175.510 -0.028 0.000 1.019 16 N CA 1.500 54.528 53.050 -0.036 0.000 0.857 16 N CB -0.361 38.101 38.487 -0.042 0.000 0.997 16 N HN 0.535 nan 8.380 nan 0.000 0.426 17 K N 0.578 120.962 120.400 -0.027 0.000 2.097 17 K HA 0.049 4.371 4.320 0.002 0.000 0.205 17 K C 1.829 178.424 176.600 -0.007 0.000 1.050 17 K CA 1.093 57.368 56.287 -0.018 0.000 0.938 17 K CB -0.005 32.483 32.500 -0.020 0.000 0.718 17 K HN 0.110 nan 8.250 nan 0.000 0.442 18 A N 0.906 123.725 122.820 -0.002 0.000 1.930 18 A HA -0.014 4.308 4.320 0.002 0.000 0.215 18 A C 2.023 179.611 177.584 0.006 0.000 1.176 18 A CA 0.780 52.828 52.037 0.019 0.000 0.632 18 A CB -0.417 18.605 19.000 0.037 0.000 0.819 18 A HN 0.275 nan 8.150 nan 0.000 0.445 19 L N -0.539 120.676 121.223 -0.012 0.000 2.046 19 L HA -0.205 4.137 4.340 0.002 0.000 0.208 19 L C 2.652 179.501 176.870 -0.035 0.000 1.077 19 L CA 1.803 56.625 54.840 -0.031 0.000 0.747 19 L CB -0.439 41.604 42.059 -0.027 0.000 0.896 19 L HN 0.565 nan 8.230 nan 0.000 0.432 20 E N 0.756 120.942 120.200 -0.025 0.000 2.085 20 E HA -0.230 4.121 4.350 0.002 0.000 0.194 20 E C 2.028 178.616 176.600 -0.020 0.000 0.994 20 E CA 1.729 58.115 56.400 -0.023 0.000 0.801 20 E CB -0.097 29.592 29.700 -0.018 0.000 0.743 20 E HN 0.369 nan 8.360 nan 0.000 0.453 21 A N 0.503 123.319 122.820 -0.007 0.000 1.929 21 A HA 0.190 4.511 4.320 0.002 0.000 0.216 21 A C 2.399 179.992 177.584 0.014 0.000 1.176 21 A CA 1.548 53.590 52.037 0.009 0.000 0.628 21 A CB -0.758 18.259 19.000 0.028 0.000 0.816 21 A HN 0.407 nan 8.150 nan 0.000 0.444 22 A N -0.786 122.031 122.820 -0.004 0.000 1.968 22 A HA 0.277 4.598 4.320 0.002 0.000 0.217 22 A C 0.815 178.351 177.584 -0.079 0.000 1.169 22 A CA 1.195 53.220 52.037 -0.020 0.000 0.638 22 A CB -0.220 18.623 19.000 -0.261 0.000 0.812 22 A HN 0.413 nan 8.150 nan 0.000 0.446 23 V N 2.525 122.372 119.914 -0.112 0.000 2.266 23 V HA 0.237 4.359 4.120 0.002 0.000 0.271 23 V C -0.760 175.280 176.094 -0.090 0.000 1.032 23 V CA -0.690 61.504 62.300 -0.177 0.000 0.806 23 V CB 0.777 32.495 31.823 -0.175 0.000 1.052 23 V HN 0.475 nan 8.190 nan 0.000 0.449 24 Q N 3.315 123.065 119.800 -0.083 0.000 2.215 24 Q HA 0.584 4.925 4.340 0.002 0.000 0.256 24 Q C -0.374 175.581 176.000 -0.076 0.000 0.972 24 Q CA -0.937 54.829 55.803 -0.063 0.000 0.889 24 Q CB 2.034 30.729 28.738 -0.072 0.000 1.281 24 Q HN 0.424 nan 8.270 nan 0.000 0.456 25 M N 2.208 121.764 119.600 -0.072 0.000 2.217 25 M HA 0.185 4.666 4.480 0.002 0.000 0.352 25 M C -0.088 176.078 176.300 -0.223 0.000 1.376 25 M CA 0.843 56.084 55.300 -0.097 0.000 1.107 25 M CB -0.509 32.070 32.600 -0.035 0.000 1.723 25 M HN 0.551 nan 8.290 nan 0.000 0.461 26 K N 1.307 121.463 120.400 -0.407 0.000 2.658 26 K HA 0.439 4.760 4.320 0.002 0.000 0.293 26 K C -1.208 175.167 176.600 -0.375 0.000 1.026 26 K CA -1.066 54.985 56.287 -0.394 0.000 0.871 26 K CB 1.323 33.559 32.500 -0.440 0.000 1.524 26 K HN 0.361 nan 8.250 nan 0.000 0.400 27 E N 1.344 121.440 120.200 -0.173 0.000 2.373 27 E HA 0.159 4.511 4.350 0.002 0.000 0.267 27 E C -2.207 174.418 176.600 0.042 0.000 1.032 27 E CA -1.593 54.783 56.400 -0.040 0.000 0.889 27 E CB 0.199 29.890 29.700 -0.016 0.000 0.984 27 E HN 0.321 nan 8.360 nan 0.000 0.425 28 P HA 0.141 nan 4.420 nan 0.000 0.281 28 P C 0.765 178.175 177.300 0.185 0.000 1.286 28 P CA -0.177 63.000 63.100 0.128 0.000 0.772 28 P CB 0.554 32.307 31.700 0.089 0.000 0.862 29 L N 2.036 123.316 121.223 0.095 0.000 2.089 29 L HA -0.267 4.074 4.340 0.002 0.000 0.213 29 L C 2.092 179.028 176.870 0.111 0.000 1.079 29 L CA 1.830 56.723 54.840 0.089 0.000 0.758 29 L CB -0.500 41.590 42.059 0.053 0.000 0.891 29 L HN 0.454 nan 8.230 nan 0.000 0.433 30 K N -0.554 119.904 120.400 0.096 0.000 2.116 30 K HA -0.065 4.257 4.320 0.002 0.000 0.203 30 K C 2.064 178.642 176.600 -0.037 0.000 1.052 30 K CA 0.661 57.004 56.287 0.092 0.000 0.952 30 K CB 0.146 32.721 32.500 0.126 0.000 0.729 30 K HN 0.127 nan 8.250 nan 0.000 0.446 31 I N 0.850 121.397 120.570 -0.038 0.000 2.179 31 I HA -0.236 3.936 4.170 0.002 0.000 0.242 31 I C 1.936 177.889 176.117 -0.272 0.000 1.088 31 I CA 1.804 63.004 61.300 -0.167 0.000 1.357 31 I CB -1.208 36.690 38.000 -0.169 0.000 1.051 31 I HN 0.233 nan 8.210 nan 0.000 0.409 32 H N 0.301 119.303 119.070 -0.114 0.000 2.387 32 H HA -0.171 4.386 4.556 0.002 0.000 0.299 32 H C 2.225 177.479 175.328 -0.123 0.000 1.090 32 H CA 1.758 57.733 56.048 -0.122 0.000 1.332 32 H CB -0.063 29.641 29.762 -0.096 0.000 1.386 32 H HN 0.394 nan 8.280 nan 0.000 0.516 33 E N -0.107 120.093 120.200 0.001 0.000 2.150 33 E HA -0.171 4.180 4.350 0.002 0.000 0.193 33 E C 2.321 178.780 176.600 -0.235 0.000 0.985 33 E CA 0.931 57.338 56.400 0.011 0.000 0.814 33 E CB -0.005 29.801 29.700 0.176 0.000 0.752 33 E HN 0.315 nan 8.360 nan 0.000 0.466 34 S N -0.256 115.041 115.700 -0.672 0.000 2.383 34 S HA -0.140 4.331 4.470 0.002 0.000 0.227 34 S C 1.972 176.347 174.600 -0.374 0.000 1.026 34 S CA 1.124 58.676 58.200 -1.081 0.000 0.981 34 S CB -0.114 62.417 63.200 -1.114 0.000 0.818 34 S HN 0.275 nan 8.310 nan 0.000 0.472 35 M N 0.474 119.919 119.600 -0.259 0.000 2.086 35 M HA -0.038 4.443 4.480 0.002 0.000 0.261 35 M C 2.500 178.753 176.300 -0.078 0.000 1.067 35 M CA 1.557 56.760 55.300 -0.162 0.000 1.116 35 M CB -0.306 32.172 32.600 -0.202 0.000 1.348 35 M HN 0.225 nan 8.290 nan 0.000 0.407 36 R N -1.017 119.455 120.500 -0.048 0.000 2.092 36 R HA -0.172 4.170 4.340 0.002 0.000 0.231 36 R C 2.154 178.487 176.300 0.055 0.000 1.119 36 R CA 1.550 57.652 56.100 0.003 0.000 0.970 36 R CB -0.579 29.736 30.300 0.025 0.000 0.864 36 R HN 0.381 nan 8.270 nan 0.000 0.440 37 Y N 0.945 121.224 120.300 -0.035 0.000 2.165 37 Y HA -0.254 4.298 4.550 0.002 0.000 0.286 37 Y C 2.168 178.075 175.900 0.012 0.000 1.155 37 Y CA 1.816 59.940 58.100 0.039 0.000 1.164 37 Y CB 0.056 38.610 38.460 0.157 0.000 0.978 37 Y HN -0.075 nan 8.280 nan 0.000 0.513 38 S N -0.446 115.321 115.700 0.111 0.000 2.404 38 S HA -0.041 4.430 4.470 0.002 0.000 0.223 38 S C 1.702 176.280 174.600 -0.037 0.000 1.040 38 S CA 0.727 58.937 58.200 0.018 0.000 0.957 38 S CB -0.365 62.867 63.200 0.054 0.000 0.826 38 S HN 0.423 nan 8.310 nan 0.000 0.491 39 L N 1.653 122.858 121.223 -0.030 0.000 2.156 39 L HA 0.186 4.527 4.340 0.002 0.000 0.208 39 L C 1.241 178.090 176.870 -0.035 0.000 1.095 39 L CA 1.709 56.531 54.840 -0.031 0.000 0.770 39 L CB -0.293 41.746 42.059 -0.034 0.000 0.914 39 L HN 0.254 nan 8.230 nan 0.000 0.439 40 L N -0.845 120.352 121.223 -0.044 0.000 2.700 40 L HA 0.300 4.642 4.340 0.002 0.000 0.234 40 L C 2.089 178.917 176.870 -0.070 0.000 1.156 40 L CA 0.348 55.159 54.840 -0.048 0.000 0.946 40 L CB -0.632 41.405 42.059 -0.037 0.000 1.216 40 L HN 0.182 nan 8.230 nan 0.000 0.493 41 A N 0.639 123.401 122.820 -0.097 0.000 2.178 41 A HA 0.271 4.592 4.320 0.002 0.000 0.218 41 A C 1.400 178.934 177.584 -0.085 0.000 1.157 41 A CA 0.891 52.849 52.037 -0.132 0.000 0.689 41 A CB -0.609 18.292 19.000 -0.164 0.000 0.787 41 A HN 0.537 nan 8.150 nan 0.000 0.465 42 G N -3.028 105.736 108.800 -0.060 0.000 2.722 42 G HA2 0.461 4.423 3.960 0.002 0.000 0.686 42 G HA3 0.461 4.423 3.960 0.002 0.000 0.686 42 G C 0.068 174.947 174.900 -0.034 0.000 1.282 42 G CA -0.361 44.711 45.100 -0.048 0.000 0.817 42 G HN 1.986 nan 8.290 nan 0.000 0.605 43 G N -0.074 108.707 108.800 -0.031 0.000 2.495 43 G HA2 0.731 4.692 3.960 0.002 0.000 0.294 43 G HA3 0.731 4.692 3.960 0.002 0.000 0.294 43 G C 0.651 175.525 174.900 -0.043 0.000 1.397 43 G CA 0.357 45.445 45.100 -0.020 0.000 0.790 43 G HN 1.134 nan 8.290 nan 0.000 0.486 44 K N -0.314 120.057 120.400 -0.048 0.000 2.152 44 K HA -0.081 4.241 4.320 0.002 0.000 0.206 44 K C 0.773 177.319 176.600 -0.089 0.000 1.048 44 K CA 1.030 57.270 56.287 -0.078 0.000 0.933 44 K CB -0.042 32.413 32.500 -0.075 0.000 0.721 44 K HN 0.326 nan 8.250 nan 0.000 0.447 45 R N -0.504 119.948 120.500 -0.079 0.000 3.651 45 R HA -0.149 4.192 4.340 0.002 0.000 0.292 45 R C 1.076 177.324 176.300 -0.087 0.000 1.161 45 R CA 0.734 56.785 56.100 -0.081 0.000 0.787 45 R CB -2.865 27.391 30.300 -0.073 0.000 1.249 45 R HN 0.222 nan 8.270 nan 0.000 0.476 46 V N 0.447 120.299 119.914 -0.103 0.000 2.252 46 V HA -0.338 3.784 4.120 0.002 0.000 0.249 46 V C 2.616 178.661 176.094 -0.082 0.000 1.056 46 V CA 2.638 64.890 62.300 -0.080 0.000 1.022 46 V CB -0.317 31.440 31.823 -0.110 0.000 0.641 46 V HN 0.421 nan 8.190 nan 0.000 0.445 47 R N -0.120 120.292 120.500 -0.147 0.000 2.083 47 R HA -0.143 4.198 4.340 0.002 0.000 0.237 47 R C 0.096 176.356 176.300 -0.067 0.000 1.137 47 R CA 2.006 58.033 56.100 -0.121 0.000 0.951 47 R CB -1.646 28.546 30.300 -0.180 0.000 0.851 47 R HN 0.470 nan 8.270 nan 0.000 0.434 48 P HA -0.179 nan 4.420 nan 0.000 0.217 48 P C 1.325 178.612 177.300 -0.022 0.000 1.150 48 P CA 1.058 64.135 63.100 -0.038 0.000 0.832 48 P CB -0.055 31.621 31.700 -0.040 0.000 0.787 49 M N -0.619 118.973 119.600 -0.014 0.000 2.065 49 M HA -0.167 4.314 4.480 0.002 0.000 0.259 49 M C 1.943 178.282 176.300 0.064 0.000 1.071 49 M CA 2.008 57.328 55.300 0.033 0.000 1.109 49 M CB -1.345 31.293 32.600 0.062 0.000 1.313 49 M HN -0.090 nan 8.290 nan 0.000 0.408 50 L N -0.056 121.198 121.223 0.051 0.000 2.013 50 L HA -0.343 3.999 4.340 0.002 0.000 0.212 50 L C 2.970 179.846 176.870 0.010 0.000 1.073 50 L CA 1.844 56.712 54.840 0.047 0.000 0.753 50 L CB -0.969 41.119 42.059 0.049 0.000 0.890 50 L HN 0.594 nan 8.230 nan 0.000 0.432 51 C N 0.443 119.741 119.300 -0.004 0.000 2.413 51 C HA -0.207 4.254 4.460 0.002 0.000 0.277 51 C C 2.702 177.685 174.990 -0.012 0.000 1.228 51 C CA 1.047 60.056 59.018 -0.016 0.000 1.731 51 C CB -0.715 27.011 27.740 -0.024 0.000 2.042 51 C HN 0.428 nan 8.230 nan 0.000 0.468 52 I N 1.526 122.096 120.570 -0.001 0.000 2.226 52 I HA -0.149 4.022 4.170 0.002 0.000 0.245 52 I C 2.841 178.971 176.117 0.022 0.000 1.100 52 I CA 1.742 63.046 61.300 0.007 0.000 1.374 52 I CB -0.496 37.507 38.000 0.005 0.000 1.057 52 I HN 0.443 nan 8.210 nan 0.000 0.413 53 A N 0.513 123.359 122.820 0.044 0.000 1.902 53 A HA -0.133 4.189 4.320 0.002 0.000 0.217 53 A C 2.524 180.072 177.584 -0.060 0.000 1.181 53 A CA 1.739 53.799 52.037 0.038 0.000 0.623 53 A CB -0.907 18.131 19.000 0.064 0.000 0.818 53 A HN 0.418 nan 8.150 nan 0.000 0.443 54 A N -1.230 121.538 122.820 -0.086 0.000 1.972 54 A HA -0.196 4.125 4.320 0.002 0.000 0.219 54 A C 2.357 179.887 177.584 -0.089 0.000 1.169 54 A CA 1.679 53.632 52.037 -0.141 0.000 0.635 54 A CB -1.279 17.654 19.000 -0.112 0.000 0.810 54 A HN 0.819 nan 8.150 nan 0.000 0.446 55 C N -0.277 118.998 119.300 -0.042 0.000 2.467 55 C HA 0.033 4.494 4.460 0.002 0.000 0.279 55 C C 2.341 177.329 174.990 -0.002 0.000 1.347 55 C CA 1.273 60.281 59.018 -0.017 0.000 1.748 55 C CB -1.133 26.601 27.740 -0.010 0.000 1.977 55 C HN 0.676 nan 8.230 nan 0.000 0.501 56 E N -0.026 120.174 120.200 0.000 0.000 2.371 56 E HA -0.073 4.279 4.350 0.002 0.000 0.194 56 E C 1.792 178.403 176.600 0.018 0.000 1.012 56 E CA 0.384 56.795 56.400 0.019 0.000 0.860 56 E CB -0.064 29.659 29.700 0.038 0.000 0.811 56 E HN 0.587 nan 8.360 nan 0.000 0.502 57 L N 0.804 122.011 121.223 -0.026 0.000 2.109 57 L HA -0.105 4.236 4.340 0.002 0.000 0.207 57 L C 2.083 179.014 176.870 0.101 0.000 1.086 57 L CA 1.129 55.944 54.840 -0.041 0.000 0.760 57 L CB 0.112 41.999 42.059 -0.287 0.000 0.910 57 L HN 0.051 nan 8.230 nan 0.000 0.437 58 V N -3.283 116.683 119.914 0.086 0.000 3.649 58 V HA 0.515 4.636 4.120 0.002 0.000 0.275 58 V C 1.444 177.611 176.094 0.121 0.000 1.281 58 V CA 0.488 62.891 62.300 0.171 0.000 1.143 58 V CB -0.531 31.377 31.823 0.142 0.000 0.892 58 V HN 0.534 nan 8.190 nan 0.000 0.441 59 G N -0.664 108.187 108.800 0.085 0.000 2.218 59 G HA2 -0.113 3.849 3.960 0.002 0.000 0.216 59 G HA3 -0.113 3.849 3.960 0.002 0.000 0.216 59 G C 0.642 175.564 174.900 0.036 0.000 0.994 59 G CA -0.079 45.057 45.100 0.059 0.000 0.637 59 G HN 1.247 nan 8.290 nan 0.000 0.505 60 G N 0.264 109.083 108.800 0.031 0.000 2.653 60 G HA2 0.541 4.502 3.960 0.002 0.000 0.265 60 G HA3 0.541 4.502 3.960 0.002 0.000 0.265 60 G C -0.108 174.801 174.900 0.014 0.000 1.237 60 G CA 0.578 45.689 45.100 0.018 0.000 0.946 60 G HN 0.875 nan 8.290 nan 0.000 0.522 61 D N -2.516 117.889 120.400 0.008 0.000 2.374 61 D HA 0.271 4.912 4.640 0.002 0.000 0.239 61 D C 0.915 177.217 176.300 0.002 0.000 0.991 61 D CA -0.805 53.199 54.000 0.007 0.000 0.960 61 D CB 1.928 42.730 40.800 0.004 0.000 1.284 61 D HN 0.425 nan 8.370 nan 0.000 0.512 62 E N 0.177 120.378 120.200 0.003 0.000 2.065 62 E HA -0.316 4.035 4.350 0.002 0.000 0.201 62 E C 1.685 178.280 176.600 -0.007 0.000 1.016 62 E CA 2.096 58.494 56.400 -0.003 0.000 0.818 62 E CB -0.096 29.600 29.700 -0.007 0.000 0.749 62 E HN 0.527 nan 8.360 nan 0.000 0.453 63 S N -0.739 114.957 115.700 -0.007 0.000 2.420 63 S HA -0.176 4.296 4.470 0.002 0.000 0.237 63 S C 1.930 176.521 174.600 -0.014 0.000 1.023 63 S CA 1.783 59.978 58.200 -0.008 0.000 0.991 63 S CB -0.576 62.620 63.200 -0.007 0.000 0.792 63 S HN 0.255 nan 8.310 nan 0.000 0.488 64 T N 1.688 116.234 114.554 -0.014 0.000 2.896 64 T HA 0.322 4.673 4.350 0.002 0.000 0.263 64 T C 2.045 176.729 174.700 -0.027 0.000 1.050 64 T CA 1.022 63.110 62.100 -0.021 0.000 1.140 64 T CB -0.458 68.401 68.868 -0.015 0.000 0.877 64 T HN 0.626 nan 8.240 nan 0.000 0.457 65 A N 0.770 123.578 122.820 -0.020 0.000 2.132 65 A HA 0.246 4.567 4.320 0.002 0.000 0.213 65 A C 2.061 179.634 177.584 -0.019 0.000 1.154 65 A CA 0.515 52.538 52.037 -0.022 0.000 0.753 65 A CB -0.493 18.497 19.000 -0.017 0.000 0.826 65 A HN 0.341 nan 8.150 nan 0.000 0.469 66 M N 0.948 120.541 119.600 -0.011 0.000 2.088 66 M HA -0.098 4.384 4.480 0.002 0.000 0.256 66 M C -1.018 175.301 176.300 0.032 0.000 1.071 66 M CA 2.111 57.416 55.300 0.008 0.000 1.097 66 M CB -1.192 31.418 32.600 0.016 0.000 1.315 66 M HN 0.140 nan 8.290 nan 0.000 0.406 67 P HA -0.085 nan 4.420 nan 0.000 0.215 67 P C 1.084 178.403 177.300 0.032 0.000 1.153 67 P CA 2.238 65.348 63.100 0.017 0.000 0.853 67 P CB -0.344 31.198 31.700 -0.263 0.000 0.788 68 A N -0.362 122.437 122.820 -0.035 0.000 2.015 68 A HA -0.033 4.288 4.320 0.002 0.000 0.219 68 A C 2.247 179.808 177.584 -0.037 0.000 1.163 68 A CA 1.780 53.784 52.037 -0.055 0.000 0.646 68 A CB -1.438 17.523 19.000 -0.065 0.000 0.806 68 A HN 0.194 nan 8.150 nan 0.000 0.448 69 A N -1.043 121.767 122.820 -0.016 0.000 1.897 69 A HA -0.105 4.216 4.320 0.002 0.000 0.215 69 A C 2.266 179.846 177.584 -0.007 0.000 1.181 69 A CA 1.483 53.510 52.037 -0.017 0.000 0.620 69 A CB -1.179 17.813 19.000 -0.013 0.000 0.821 69 A HN 0.560 nan 8.150 nan 0.000 0.443 70 C N -0.905 118.410 119.300 0.025 0.000 2.429 70 C HA 0.023 4.485 4.460 0.002 0.000 0.277 70 C C 3.320 178.319 174.990 0.015 0.000 1.262 70 C CA 0.839 59.875 59.018 0.031 0.000 1.733 70 C CB -1.319 26.464 27.740 0.071 0.000 2.010 70 C HN 0.696 nan 8.230 nan 0.000 0.483 71 A N 1.096 123.923 122.820 0.011 0.000 1.865 71 A HA -0.151 4.171 4.320 0.002 0.000 0.217 71 A C 2.287 179.832 177.584 -0.065 0.000 1.191 71 A CA 2.617 54.622 52.037 -0.052 0.000 0.623 71 A CB -0.997 17.926 19.000 -0.130 0.000 0.826 71 A HN 0.683 nan 8.150 nan 0.000 0.444 72 V N -2.063 117.814 119.914 -0.063 0.000 2.594 72 V HA -0.167 3.954 4.120 0.002 0.000 0.253 72 V C 2.127 178.217 176.094 -0.006 0.000 1.069 72 V CA 2.582 64.853 62.300 -0.049 0.000 1.082 72 V CB -0.852 30.937 31.823 -0.057 0.000 0.680 72 V HN 0.500 nan 8.190 nan 0.000 0.469 73 E N 0.594 120.794 120.200 -0.001 0.000 2.152 73 E HA -0.067 4.284 4.350 0.002 0.000 0.192 73 E C 2.033 178.667 176.600 0.058 0.000 0.983 73 E CA 1.602 58.022 56.400 0.033 0.000 0.818 73 E CB -0.447 29.259 29.700 0.009 0.000 0.758 73 E HN 0.655 nan 8.360 nan 0.000 0.467 74 M N -0.394 119.222 119.600 0.027 0.000 2.132 74 M HA -0.122 4.360 4.480 0.002 0.000 0.263 74 M C 1.646 177.954 176.300 0.012 0.000 1.065 74 M CA 0.879 56.193 55.300 0.022 0.000 1.122 74 M CB -0.148 32.478 32.600 0.043 0.000 1.365 74 M HN 0.152 nan 8.290 nan 0.000 0.411 75 I N -0.490 120.090 120.570 0.016 0.000 2.286 75 I HA -0.273 3.898 4.170 0.002 0.000 0.248 75 I C 2.393 178.528 176.117 0.031 0.000 1.115 75 I CA 1.834 63.143 61.300 0.016 0.000 1.392 75 I CB -1.617 36.391 38.000 0.013 0.000 1.065 75 I HN 0.368 nan 8.210 nan 0.000 0.418 76 H N 0.634 119.680 119.070 -0.041 0.000 2.423 76 H HA -0.094 4.463 4.556 0.002 0.000 0.297 76 H C 2.144 177.449 175.328 -0.038 0.000 1.075 76 H CA 2.069 58.094 56.048 -0.039 0.000 1.342 76 H CB 0.063 29.799 29.762 -0.044 0.000 1.395 76 H HN 0.130 nan 8.280 nan 0.000 0.530 77 T N 0.657 115.157 114.554 -0.091 0.000 2.737 77 T HA -0.159 4.193 4.350 0.002 0.000 0.265 77 T C 2.058 176.656 174.700 -0.169 0.000 1.038 77 T CA 1.690 63.701 62.100 -0.148 0.000 1.144 77 T CB -0.285 68.547 68.868 -0.059 0.000 0.866 77 T HN 0.586 nan 8.240 nan 0.000 0.434 78 M N 2.136 121.643 119.600 -0.155 0.000 2.202 78 M HA -0.063 4.419 4.480 0.002 0.000 0.262 78 M C 2.230 178.346 176.300 -0.307 0.000 1.063 78 M CA 2.269 57.414 55.300 -0.259 0.000 1.097 78 M CB -0.824 31.631 32.600 -0.241 0.000 1.382 78 M HN 0.180 nan 8.290 nan 0.000 0.413 79 S N 0.982 116.570 115.700 -0.186 0.000 2.368 79 S HA -0.063 4.408 4.470 0.002 0.000 0.224 79 S C 1.957 176.506 174.600 -0.085 0.000 1.029 79 S CA 1.389 59.527 58.200 -0.104 0.000 0.988 79 S CB -1.181 61.985 63.200 -0.057 0.000 0.838 79 S HN 0.681 nan 8.310 nan 0.000 0.462 80 L N 0.386 121.507 121.223 -0.170 0.000 2.027 80 L HA -0.032 4.309 4.340 0.002 0.000 0.206 80 L C 2.971 179.837 176.870 -0.007 0.000 1.074 80 L CA 1.539 56.313 54.840 -0.109 0.000 0.745 80 L CB -0.690 41.253 42.059 -0.194 0.000 0.898 80 L HN 0.345 nan 8.230 nan 0.000 0.433 81 M N -0.990 118.596 119.600 -0.023 0.000 2.082 81 M HA -0.273 4.208 4.480 0.002 0.000 0.258 81 M C 2.195 178.624 176.300 0.215 0.000 1.069 81 M CA 1.931 57.274 55.300 0.072 0.000 1.102 81 M CB -0.698 31.905 32.600 0.004 0.000 1.336 81 M HN 0.314 nan 8.290 nan 0.000 0.404 82 H N -1.396 117.693 119.070 0.032 0.000 2.395 82 H HA -0.129 4.428 4.556 0.003 0.000 0.299 82 H C 1.636 176.986 175.328 0.037 0.000 1.070 82 H CA 1.018 57.086 56.048 0.033 0.000 1.356 82 H CB 0.020 29.795 29.762 0.021 0.000 1.401 82 H HN 0.384 nan 8.280 nan 0.000 0.524 83 D N 0.297 120.796 120.400 0.165 0.000 2.219 83 D HA -0.128 4.513 4.640 0.002 0.000 0.205 83 D C 1.404 177.768 176.300 0.106 0.000 0.970 83 D CA 0.927 54.992 54.000 0.107 0.000 0.851 83 D CB 0.010 40.858 40.800 0.080 0.000 0.943 83 D HN 0.239 nan 8.370 nan 0.000 0.488 84 D N -0.394 120.091 120.400 0.142 0.000 2.317 84 D HA 0.008 4.650 4.640 0.002 0.000 0.211 84 D C 0.708 177.143 176.300 0.226 0.000 0.966 84 D CA 0.070 54.184 54.000 0.190 0.000 0.876 84 D CB 0.083 41.014 40.800 0.218 0.000 0.927 84 D HN 0.320 nan 8.370 nan 0.000 0.519 85 L N 0.986 122.268 121.223 0.098 0.000 2.483 85 L HA -0.021 4.320 4.340 0.002 0.000 0.277 85 L C -1.052 175.709 176.870 -0.183 0.000 1.248 85 L CA -1.014 53.724 54.840 -0.170 0.000 0.825 85 L CB 0.141 42.119 42.059 -0.135 0.000 1.096 85 L HN -0.170 nan 8.230 nan 0.000 0.512 86 P HA -0.114 nan 4.420 nan 0.000 0.218 86 P C 1.218 178.467 177.300 -0.085 0.000 1.149 86 P CA 1.008 64.015 63.100 -0.155 0.000 0.817 86 P CB -0.020 31.577 31.700 -0.171 0.000 0.785 87 C N -3.799 115.446 119.300 -0.092 0.000 2.573 87 C HA 0.297 4.759 4.460 0.002 0.000 0.273 87 C C 1.471 176.442 174.990 -0.032 0.000 1.346 87 C CA -0.188 58.797 59.018 -0.055 0.000 1.702 87 C CB -1.833 25.870 27.740 -0.061 0.000 1.751 87 C HN 0.034 nan 8.230 nan 0.000 0.583 88 M N 0.958 120.544 119.600 -0.023 0.000 2.338 88 M HA 0.264 4.745 4.480 0.002 0.000 0.212 88 M C 1.017 177.330 176.300 0.022 0.000 1.596 88 M CA 0.128 55.433 55.300 0.008 0.000 1.870 88 M CB -0.832 31.782 32.600 0.023 0.000 1.124 88 M HN 0.001 nan 8.290 nan 0.000 0.901 89 D N 0.673 121.098 120.400 0.041 0.000 2.234 89 D HA -0.018 4.623 4.640 0.002 0.000 0.205 89 D C 0.271 176.603 176.300 0.052 0.000 0.962 89 D CA 0.787 54.818 54.000 0.051 0.000 0.855 89 D CB -0.418 40.423 40.800 0.067 0.000 0.951 89 D HN 0.602 nan 8.370 nan 0.000 0.500 90 N N 1.033 119.763 118.700 0.051 0.000 2.756 90 N HA -0.158 4.584 4.740 0.002 0.000 0.248 90 N C -1.501 174.073 175.510 0.107 0.000 1.062 90 N CA 0.325 53.409 53.050 0.056 0.000 0.696 90 N CB -0.762 37.742 38.487 0.028 0.000 0.946 90 N HN -0.046 nan 8.380 nan 0.000 0.548 91 D N -0.255 120.235 120.400 0.149 0.000 2.225 91 D HA 0.205 4.846 4.640 0.002 0.000 0.249 91 D C 0.652 177.035 176.300 0.138 0.000 1.052 91 D CA -0.349 53.728 54.000 0.129 0.000 0.909 91 D CB 1.120 41.982 40.800 0.103 0.000 1.186 91 D HN 0.229 nan 8.370 nan 0.000 0.431 92 D N 0.189 120.638 120.400 0.082 0.000 2.346 92 D HA 0.203 4.844 4.640 0.002 0.000 0.206 92 D C -0.177 176.134 176.300 0.017 0.000 1.001 92 D CA 0.465 54.492 54.000 0.045 0.000 0.871 92 D CB 0.488 41.314 40.800 0.043 0.000 0.943 92 D HN 0.250 nan 8.370 nan 0.000 0.518 93 L N -0.349 120.894 121.223 0.033 0.000 2.466 93 L HA 0.547 4.889 4.340 0.002 0.000 0.258 93 L C -0.573 176.320 176.870 0.039 0.000 0.973 93 L CA -0.973 53.886 54.840 0.032 0.000 0.826 93 L CB 3.127 45.204 42.059 0.030 0.000 1.372 93 L HN -0.319 nan 8.230 nan 0.000 0.409 94 R N 1.618 122.139 120.500 0.036 0.000 2.561 94 R HA 0.448 4.789 4.340 0.002 0.000 0.266 94 R C -0.923 175.385 176.300 0.013 0.000 1.091 94 R CA -0.712 55.407 56.100 0.032 0.000 0.927 94 R CB 1.495 31.818 30.300 0.038 0.000 1.240 94 R HN 0.658 nan 8.270 nan 0.000 0.449 95 R N 2.603 123.111 120.500 0.013 0.000 3.301 95 R HA -0.237 4.104 4.340 0.002 0.000 0.249 95 R C 0.594 176.881 176.300 -0.021 0.000 0.964 95 R CA 1.118 57.217 56.100 -0.002 0.000 0.653 95 R CB -1.775 28.518 30.300 -0.012 0.000 1.043 95 R HN 1.187 nan 8.270 nan 0.000 0.454 96 G N -0.610 108.187 108.800 -0.006 0.000 2.179 96 G HA2 -0.379 3.583 3.960 0.002 0.000 0.260 96 G HA3 -0.379 3.583 3.960 0.002 0.000 0.260 96 G C 0.056 174.949 174.900 -0.012 0.000 0.977 96 G CA 0.918 46.011 45.100 -0.011 0.000 0.641 96 G HN 0.634 nan 8.290 nan 0.000 0.533 97 K N -1.422 118.975 120.400 -0.006 0.000 2.507 97 K HA 0.685 5.007 4.320 0.002 0.000 0.284 97 K C -3.368 173.274 176.600 0.070 0.000 1.038 97 K CA -2.279 54.022 56.287 0.025 0.000 0.903 97 K CB 1.183 33.680 32.500 -0.004 0.000 1.531 97 K HN -0.066 nan 8.250 nan 0.000 0.430 98 P HA -0.056 nan 4.420 nan 0.000 0.266 98 P C -0.397 176.975 177.300 0.120 0.000 1.193 98 P CA 0.186 63.333 63.100 0.078 0.000 0.770 98 P CB 0.236 31.970 31.700 0.058 0.000 0.836 99 T N -1.090 113.458 114.554 -0.010 0.000 2.813 99 T HA 0.057 4.409 4.350 0.002 0.000 0.297 99 T C 1.332 176.007 174.700 -0.041 0.000 1.036 99 T CA -0.529 61.552 62.100 -0.032 0.000 1.044 99 T CB 0.320 69.073 68.868 -0.191 0.000 0.993 99 T HN 0.325 nan 8.240 nan 0.000 0.535 100 N N 1.221 119.969 118.700 0.081 0.000 2.061 100 N HA -0.233 4.509 4.740 0.002 0.000 0.193 100 N C 1.891 177.439 175.510 0.063 0.000 1.030 100 N CA 2.094 55.215 53.050 0.119 0.000 0.856 100 N CB -0.498 38.081 38.487 0.154 0.000 1.023 100 N HN 0.913 nan 8.380 nan 0.000 0.424 101 H N -0.840 118.297 119.070 0.111 0.000 2.457 101 H HA -0.014 4.543 4.556 0.002 0.000 0.294 101 H C 1.748 177.107 175.328 0.051 0.000 1.064 101 H CA 0.686 56.785 56.048 0.084 0.000 1.330 101 H CB -0.253 29.544 29.762 0.059 0.000 1.395 101 H HN 0.168 nan 8.280 nan 0.000 0.541 102 M N 1.444 120.840 119.600 -0.340 0.000 2.132 102 M HA 0.029 4.511 4.480 0.002 0.000 0.263 102 M C 2.648 178.859 176.300 -0.149 0.000 1.065 102 M CA 1.332 56.536 55.300 -0.159 0.000 1.122 102 M CB -1.019 31.469 32.600 -0.187 0.000 1.365 102 M HN 0.460 nan 8.290 nan 0.000 0.411 103 A N -1.511 121.177 122.820 -0.221 0.000 2.016 103 A HA -0.008 4.314 4.320 0.002 0.000 0.217 103 A C 1.406 178.580 177.584 -0.683 0.000 1.162 103 A CA 1.086 52.834 52.037 -0.481 0.000 0.662 103 A CB -0.368 18.158 19.000 -0.790 0.000 0.812 103 A HN 0.443 nan 8.150 nan 0.000 0.450 104 F N -1.674 118.167 119.950 -0.181 0.000 2.817 104 F HA 0.458 4.986 4.527 0.003 0.000 0.333 104 F C 1.025 176.799 175.800 -0.043 0.000 1.085 104 F CA 0.246 58.177 58.000 -0.114 0.000 1.170 104 F CB 0.579 39.504 39.000 -0.125 0.000 1.066 104 F HN 0.362 nan 8.300 nan 0.000 0.564 105 G N 1.021 109.907 108.800 0.143 0.000 2.697 105 G HA2 -0.160 3.801 3.960 0.002 0.000 0.686 105 G HA3 -0.160 3.801 3.960 0.002 0.000 0.686 105 G C 0.243 175.230 174.900 0.144 0.000 1.179 105 G CA -0.516 44.655 45.100 0.118 0.000 0.765 105 G HN 0.219 nan 8.290 nan 0.000 0.649 106 E N 0.199 120.466 120.200 0.112 0.000 2.097 106 E HA -0.185 4.167 4.350 0.002 0.000 0.196 106 E C 2.734 179.362 176.600 0.047 0.000 1.000 106 E CA 1.715 58.158 56.400 0.071 0.000 0.804 106 E CB -0.048 29.649 29.700 -0.005 0.000 0.740 106 E HN 0.555 nan 8.360 nan 0.000 0.454 107 S N 0.103 115.826 115.700 0.038 0.000 2.355 107 S HA -0.126 4.345 4.470 0.002 0.000 0.222 107 S C 2.133 176.752 174.600 0.031 0.000 1.031 107 S CA 1.015 59.230 58.200 0.024 0.000 0.993 107 S CB -0.140 63.072 63.200 0.021 0.000 0.859 107 S HN 0.098 nan 8.310 nan 0.000 0.453 108 V N 2.066 122.008 119.914 0.047 0.000 2.358 108 V HA -0.077 4.044 4.120 0.002 0.000 0.246 108 V C 2.911 179.004 176.094 -0.001 0.000 1.047 108 V CA 1.706 64.018 62.300 0.020 0.000 1.035 108 V CB -1.264 30.587 31.823 0.046 0.000 0.658 108 V HN 0.629 nan 8.190 nan 0.000 0.452 109 A N -0.398 122.454 122.820 0.052 0.000 1.908 109 A HA -0.177 4.144 4.320 0.002 0.000 0.218 109 A C 2.381 180.036 177.584 0.118 0.000 1.181 109 A CA 2.157 54.240 52.037 0.076 0.000 0.627 109 A CB -0.697 18.407 19.000 0.173 0.000 0.818 109 A HN 0.338 nan 8.150 nan 0.000 0.445 110 V N 0.046 120.014 119.914 0.090 0.000 2.295 110 V HA -0.251 3.871 4.120 0.002 0.000 0.246 110 V C 2.561 178.746 176.094 0.152 0.000 1.049 110 V CA 1.962 64.320 62.300 0.098 0.000 1.024 110 V CB -0.688 31.113 31.823 -0.036 0.000 0.648 110 V HN 0.570 nan 8.190 nan 0.000 0.447 111 L N -0.181 121.078 121.223 0.060 0.000 2.093 111 L HA -0.121 4.221 4.340 0.002 0.000 0.208 111 L C 2.695 179.566 176.870 0.002 0.000 1.085 111 L CA 1.407 56.266 54.840 0.031 0.000 0.755 111 L CB -0.733 41.326 42.059 -0.001 0.000 0.904 111 L HN 0.370 nan 8.230 nan 0.000 0.435 112 A N 0.267 123.067 122.820 -0.033 0.000 1.898 112 A HA -0.110 4.212 4.320 0.002 0.000 0.216 112 A C 2.372 179.915 177.584 -0.068 0.000 1.181 112 A CA 1.646 53.622 52.037 -0.102 0.000 0.620 112 A CB -1.127 17.772 19.000 -0.168 0.000 0.819 112 A HN 0.432 nan 8.150 nan 0.000 0.442 113 G N -0.544 108.246 108.800 -0.016 0.000 2.443 113 G HA2 -0.168 3.793 3.960 0.002 0.000 0.219 113 G HA3 -0.168 3.793 3.960 0.002 0.000 0.219 113 G C 1.090 175.958 174.900 -0.053 0.000 1.131 113 G CA 1.132 46.159 45.100 -0.121 0.000 0.775 113 G HN 0.456 nan 8.290 nan 0.000 0.547 114 D N 0.938 121.378 120.400 0.066 0.000 2.162 114 D HA 0.041 4.683 4.640 0.002 0.000 0.203 114 D C 2.822 179.152 176.300 0.050 0.000 0.967 114 D CA 0.992 55.038 54.000 0.078 0.000 0.840 114 D CB -0.331 40.523 40.800 0.091 0.000 0.972 114 D HN 0.274 nan 8.370 nan 0.000 0.482 115 A N 1.000 123.828 122.820 0.013 0.000 1.908 115 A HA -0.149 4.173 4.320 0.002 0.000 0.218 115 A C 2.380 180.001 177.584 0.062 0.000 1.181 115 A CA 0.969 53.010 52.037 0.006 0.000 0.627 115 A CB -0.845 18.096 19.000 -0.099 0.000 0.818 115 A HN 0.186 nan 8.150 nan 0.000 0.445 116 L N -1.120 120.116 121.223 0.022 0.000 1.989 116 L HA -0.204 4.137 4.340 0.002 0.000 0.211 116 L C 2.560 179.500 176.870 0.116 0.000 1.071 116 L CA 1.276 56.153 54.840 0.061 0.000 0.749 116 L CB -0.571 41.480 42.059 -0.013 0.000 0.890 116 L HN 0.453 nan 8.230 nan 0.000 0.431 117 L N 0.023 121.300 121.223 0.089 0.000 1.990 117 L HA -0.246 4.096 4.340 0.002 0.000 0.213 117 L C 2.784 179.810 176.870 0.259 0.000 1.072 117 L CA 2.532 57.464 54.840 0.152 0.000 0.755 117 L CB -0.981 41.155 42.059 0.128 0.000 0.889 117 L HN 0.443 nan 8.230 nan 0.000 0.432 118 S N -1.791 114.038 115.700 0.216 0.000 2.406 118 S HA -0.194 4.278 4.470 0.002 0.000 0.228 118 S C 2.087 176.838 174.600 0.252 0.000 1.020 118 S CA 0.951 59.295 58.200 0.239 0.000 0.965 118 S CB -1.287 61.999 63.200 0.143 0.000 0.798 118 S HN 0.447 nan 8.310 nan 0.000 0.488 119 F N 2.835 122.851 119.950 0.110 0.000 2.293 119 F HA 0.110 4.639 4.527 0.004 0.000 0.300 119 F C 2.444 178.310 175.800 0.111 0.000 1.086 119 F CA 0.573 58.629 58.000 0.093 0.000 1.375 119 F CB -0.503 38.516 39.000 0.032 0.000 1.045 119 F HN 0.288 nan 8.300 nan 0.000 0.516 120 A N 0.257 123.090 122.820 0.022 0.000 1.883 120 A HA -0.211 4.110 4.320 0.002 0.000 0.217 120 A C 1.995 179.432 177.584 -0.245 0.000 1.186 120 A CA 1.926 53.886 52.037 -0.128 0.000 0.624 120 A CB -1.445 17.464 19.000 -0.151 0.000 0.822 120 A HN 0.442 nan 8.150 nan 0.000 0.444 121 F N -0.353 119.546 119.950 -0.085 0.000 2.206 121 F HA -0.063 4.464 4.527 0.001 0.000 0.298 121 F C 2.400 178.119 175.800 -0.134 0.000 1.090 121 F CA 1.490 59.441 58.000 -0.082 0.000 1.323 121 F CB -0.159 38.815 39.000 -0.042 0.000 1.028 121 F HN 0.350 nan 8.300 nan 0.000 0.492 122 E N -0.487 119.695 120.200 -0.029 0.000 2.072 122 E HA -0.282 4.069 4.350 0.002 0.000 0.191 122 E C 2.079 178.532 176.600 -0.246 0.000 0.985 122 E CA 1.352 57.678 56.400 -0.122 0.000 0.801 122 E CB -0.177 29.446 29.700 -0.129 0.000 0.750 122 E HN 0.464 nan 8.360 nan 0.000 0.452 123 H N -0.051 118.656 119.070 -0.604 0.000 2.326 123 H HA -0.073 4.486 4.556 0.004 0.000 0.301 123 H C 1.986 177.169 175.328 -0.242 0.000 1.081 123 H CA 1.973 57.715 56.048 -0.509 0.000 1.334 123 H CB -0.157 29.199 29.762 -0.677 0.000 1.385 123 H HN 0.008 nan 8.280 nan 0.000 0.504 124 V N 0.465 120.229 119.914 -0.250 0.000 2.427 124 V HA -0.206 3.916 4.120 0.002 0.000 0.248 124 V C 2.657 178.645 176.094 -0.176 0.000 1.051 124 V CA 1.596 63.761 62.300 -0.224 0.000 1.048 124 V CB -1.150 30.565 31.823 -0.181 0.000 0.666 124 V HN 0.649 nan 8.190 nan 0.000 0.456 125 A N -0.293 122.454 122.820 -0.121 0.000 1.968 125 A HA 0.119 4.440 4.320 0.002 0.000 0.217 125 A C 2.271 179.806 177.584 -0.082 0.000 1.169 125 A CA 1.732 53.728 52.037 -0.068 0.000 0.638 125 A CB -0.426 18.570 19.000 -0.006 0.000 0.812 125 A HN 0.547 nan 8.150 nan 0.000 0.446 126 A N -1.168 121.585 122.820 -0.112 0.000 2.044 126 A HA 0.548 4.870 4.320 0.002 0.000 0.213 126 A C 2.138 179.650 177.584 -0.120 0.000 1.169 126 A CA 1.201 53.186 52.037 -0.087 0.000 0.724 126 A CB -0.340 18.630 19.000 -0.050 0.000 0.840 126 A HN 0.853 nan 8.150 nan 0.000 0.463 127 A N -0.873 121.809 122.820 -0.229 0.000 2.115 127 A HA 0.284 4.606 4.320 0.002 0.000 0.211 127 A C 1.104 178.572 177.584 -0.193 0.000 1.169 127 A CA 0.644 52.533 52.037 -0.246 0.000 0.787 127 A CB -0.509 18.195 19.000 -0.494 0.000 0.858 127 A HN 0.253 nan 8.150 nan 0.000 0.474 128 T N 2.211 116.654 114.554 -0.186 0.000 2.902 128 T HA 0.286 4.637 4.350 0.002 0.000 0.301 128 T C -0.110 174.544 174.700 -0.077 0.000 1.012 128 T CA 0.474 62.502 62.100 -0.121 0.000 1.151 128 T CB 0.389 69.196 68.868 -0.101 0.000 0.946 128 T HN 0.129 nan 8.240 nan 0.000 0.542 129 K N 1.185 121.550 120.400 -0.058 0.000 2.435 129 K HA 0.599 4.920 4.320 0.002 0.000 0.251 129 K C 0.761 177.344 176.600 -0.028 0.000 0.954 129 K CA -0.495 55.769 56.287 -0.038 0.000 0.820 129 K CB 2.026 34.508 32.500 -0.031 0.000 1.292 129 K HN 0.773 nan 8.250 nan 0.000 0.436 130 G N 0.161 108.949 108.800 -0.020 0.000 2.132 130 G HA2 -0.099 3.863 3.960 0.002 0.000 0.228 130 G HA3 -0.099 3.863 3.960 0.002 0.000 0.228 130 G C -0.268 174.624 174.900 -0.013 0.000 1.000 130 G CA 0.203 45.294 45.100 -0.014 0.000 0.693 130 G HN 0.807 nan 8.290 nan 0.000 0.515 131 A N -0.141 122.670 122.820 -0.016 0.000 2.520 131 A HA 0.892 5.214 4.320 0.002 0.000 0.298 131 A C -2.670 174.907 177.584 -0.012 0.000 1.051 131 A CA -0.972 51.057 52.037 -0.013 0.000 0.690 131 A CB 2.149 21.138 19.000 -0.018 0.000 1.281 131 A HN 0.347 nan 8.150 nan 0.000 0.402 132 P HA 0.317 nan 4.420 nan 0.000 0.279 132 P C -2.271 175.026 177.300 -0.005 0.000 1.239 132 P CA -1.213 61.884 63.100 -0.005 0.000 0.789 132 P CB 0.921 32.620 31.700 -0.001 0.000 0.933 133 P HA -0.261 nan 4.420 nan 0.000 0.219 133 P C 1.106 178.407 177.300 0.001 0.000 1.158 133 P CA 1.956 65.054 63.100 -0.003 0.000 0.895 133 P CB -0.033 31.666 31.700 -0.001 0.000 0.792 134 E N -1.142 119.060 120.200 0.003 0.000 2.152 134 E HA -0.133 4.219 4.350 0.002 0.000 0.192 134 E C 2.076 178.679 176.600 0.006 0.000 0.983 134 E CA 0.778 57.181 56.400 0.006 0.000 0.818 134 E CB -0.635 29.069 29.700 0.007 0.000 0.758 134 E HN 0.162 nan 8.360 nan 0.000 0.467 135 R N 0.708 121.210 120.500 0.003 0.000 2.066 135 R HA 0.010 4.352 4.340 0.002 0.000 0.232 135 R C 2.077 178.377 176.300 -0.001 0.000 1.131 135 R CA 1.074 57.175 56.100 0.002 0.000 0.955 135 R CB -0.288 30.012 30.300 -0.001 0.000 0.851 135 R HN 0.164 nan 8.270 nan 0.000 0.432 136 I N -0.019 120.548 120.570 -0.005 0.000 2.286 136 I HA -0.268 3.903 4.170 0.002 0.000 0.248 136 I C 1.974 178.093 176.117 0.004 0.000 1.115 136 I CA 0.994 62.288 61.300 -0.010 0.000 1.392 136 I CB -0.070 37.919 38.000 -0.019 0.000 1.065 136 I HN 0.037 nan 8.210 nan 0.000 0.418 137 V N 0.701 120.623 119.914 0.013 0.000 2.358 137 V HA -0.271 3.850 4.120 0.002 0.000 0.246 137 V C 2.586 178.699 176.094 0.032 0.000 1.047 137 V CA 2.048 64.364 62.300 0.026 0.000 1.035 137 V CB -0.832 31.004 31.823 0.021 0.000 0.658 137 V HN 0.418 nan 8.190 nan 0.000 0.452 138 R N 0.379 120.892 120.500 0.022 0.000 2.083 138 R HA -0.149 4.192 4.340 0.002 0.000 0.237 138 R C 2.124 178.440 176.300 0.027 0.000 1.137 138 R CA 1.978 58.092 56.100 0.024 0.000 0.951 138 R CB -0.845 29.465 30.300 0.017 0.000 0.851 138 R HN 0.291 nan 8.270 nan 0.000 0.434 139 V N 0.914 120.837 119.914 0.015 0.000 2.261 139 V HA -0.246 3.875 4.120 0.002 0.000 0.246 139 V C 2.362 178.464 176.094 0.013 0.000 1.047 139 V CA 2.066 64.367 62.300 0.003 0.000 1.015 139 V CB -0.420 31.393 31.823 -0.018 0.000 0.642 139 V HN 0.360 nan 8.190 nan 0.000 0.446 140 L N 0.146 121.392 121.223 0.038 0.000 2.079 140 L HA -0.154 4.188 4.340 0.002 0.000 0.210 140 L C 2.552 179.541 176.870 0.198 0.000 1.081 140 L CA 1.837 56.748 54.840 0.118 0.000 0.752 140 L CB -1.026 41.142 42.059 0.182 0.000 0.896 140 L HN 0.484 nan 8.230 nan 0.000 0.433 141 G N -1.157 107.717 108.800 0.124 0.000 2.408 141 G HA2 -0.199 3.763 3.960 0.002 0.000 0.217 141 G HA3 -0.199 3.763 3.960 0.002 0.000 0.217 141 G C 1.516 176.477 174.900 0.101 0.000 1.150 141 G CA 0.259 45.426 45.100 0.112 0.000 0.776 141 G HN 0.241 nan 8.290 nan 0.000 0.542 142 E N -0.050 120.191 120.200 0.069 0.000 2.107 142 E HA -0.038 4.314 4.350 0.002 0.000 0.191 142 E C 2.495 179.125 176.600 0.051 0.000 0.982 142 E CA 0.364 56.794 56.400 0.049 0.000 0.809 142 E CB -0.324 29.390 29.700 0.023 0.000 0.756 142 E HN 0.354 nan 8.360 nan 0.000 0.459 143 L N 1.129 122.374 121.223 0.037 0.000 2.042 143 L HA -0.142 4.200 4.340 0.002 0.000 0.210 143 L C 2.208 179.156 176.870 0.130 0.000 1.076 143 L CA 2.051 56.889 54.840 -0.003 0.000 0.749 143 L CB -0.845 41.097 42.059 -0.196 0.000 0.893 143 L HN 0.033 nan 8.230 nan 0.000 0.432 144 A N -1.180 121.810 122.820 0.282 0.000 1.865 144 A HA -0.206 4.115 4.320 0.002 0.000 0.217 144 A C 2.290 179.977 177.584 0.173 0.000 1.191 144 A CA 2.318 54.549 52.037 0.323 0.000 0.623 144 A CB -1.260 17.883 19.000 0.238 0.000 0.826 144 A HN 0.284 nan 8.150 nan 0.000 0.444 145 V N 0.897 120.884 119.914 0.123 0.000 2.490 145 V HA -0.209 3.912 4.120 0.002 0.000 0.250 145 V C 2.922 179.069 176.094 0.090 0.000 1.061 145 V CA 2.322 64.680 62.300 0.095 0.000 1.064 145 V CB -0.621 31.248 31.823 0.077 0.000 0.670 145 V HN 0.850 nan 8.190 nan 0.000 0.461 146 S N 0.476 116.222 115.700 0.076 0.000 2.470 146 S HA -0.012 4.460 4.470 0.002 0.000 0.225 146 S C 1.820 176.454 174.600 0.056 0.000 1.006 146 S CA 1.109 59.337 58.200 0.047 0.000 0.934 146 S CB -0.370 62.838 63.200 0.014 0.000 0.778 146 S HN 0.742 nan 8.310 nan 0.000 0.517 147 I N -1.242 119.381 120.570 0.088 0.000 3.645 147 I HA 0.443 4.615 4.170 0.002 0.000 0.300 147 I C 1.483 177.663 176.117 0.105 0.000 1.260 147 I CA -0.023 61.332 61.300 0.093 0.000 1.365 147 I CB -0.691 37.377 38.000 0.113 0.000 1.077 147 I HN 0.271 nan 8.210 nan 0.000 0.439 148 G N 1.003 109.870 108.800 0.111 0.000 2.783 148 G HA2 0.084 4.046 3.960 0.002 0.000 0.182 148 G HA3 0.084 4.046 3.960 0.002 0.000 0.182 148 G C 0.735 175.698 174.900 0.105 0.000 1.516 148 G CA 0.242 45.402 45.100 0.101 0.000 1.079 148 G HN 0.177 nan 8.290 nan 0.000 0.573 149 S N -0.018 115.739 115.700 0.094 0.000 2.500 149 S HA -0.027 4.445 4.470 0.002 0.000 0.239 149 S C 1.268 175.944 174.600 0.127 0.000 0.989 149 S CA 1.074 59.331 58.200 0.096 0.000 0.951 149 S CB -0.131 63.114 63.200 0.074 0.000 0.759 149 S HN 0.560 nan 8.310 nan 0.000 0.523 150 E N -0.010 120.284 120.200 0.157 0.000 2.736 150 E HA 0.361 4.713 4.350 0.002 0.000 0.208 150 E C 0.611 177.395 176.600 0.307 0.000 0.996 150 E CA -0.344 56.194 56.400 0.231 0.000 1.104 150 E CB 1.029 30.838 29.700 0.180 0.000 1.111 150 E HN 0.389 nan 8.360 nan 0.000 0.455 151 G N 0.279 109.247 108.800 0.280 0.000 3.000 151 G HA2 0.087 4.049 3.960 0.002 0.000 0.170 151 G HA3 0.087 4.049 3.960 0.002 0.000 0.170 151 G C 0.337 175.331 174.900 0.156 0.000 1.160 151 G CA -0.569 44.646 45.100 0.192 0.000 0.945 151 G HN 0.085 nan 8.290 nan 0.000 0.593 152 L N 0.890 122.159 121.223 0.076 0.000 2.010 152 L HA -0.112 4.229 4.340 0.002 0.000 0.219 152 L C 2.781 179.708 176.870 0.094 0.000 1.077 152 L CA 2.576 57.457 54.840 0.068 0.000 0.773 152 L CB -0.879 41.214 42.059 0.056 0.000 0.892 152 L HN 0.238 nan 8.230 nan 0.000 0.436 153 V N 0.053 120.026 119.914 0.098 0.000 2.343 153 V HA -0.273 3.848 4.120 0.002 0.000 0.247 153 V C 2.814 178.966 176.094 0.097 0.000 1.051 153 V CA 1.678 64.035 62.300 0.095 0.000 1.036 153 V CB -1.249 30.628 31.823 0.091 0.000 0.654 153 V HN 0.673 nan 8.190 nan 0.000 0.451 154 A N 0.187 123.069 122.820 0.103 0.000 2.019 154 A HA -0.068 4.254 4.320 0.002 0.000 0.219 154 A C 2.340 179.999 177.584 0.125 0.000 1.164 154 A CA 1.803 53.898 52.037 0.097 0.000 0.644 154 A CB -0.948 18.089 19.000 0.060 0.000 0.805 154 A HN 0.542 nan 8.150 nan 0.000 0.449 155 G N -1.395 107.476 108.800 0.118 0.000 2.394 155 G HA2 -0.158 3.803 3.960 0.002 0.000 0.214 155 G HA3 -0.158 3.803 3.960 0.002 0.000 0.214 155 G C 1.584 176.557 174.900 0.121 0.000 1.176 155 G CA 0.765 45.946 45.100 0.136 0.000 0.786 155 G HN 0.424 nan 8.290 nan 0.000 0.533 156 Q N 0.168 120.030 119.800 0.103 0.000 2.084 156 Q HA -0.043 4.298 4.340 0.002 0.000 0.202 156 Q C 2.951 178.999 176.000 0.079 0.000 0.978 156 Q CA 0.990 56.847 55.803 0.089 0.000 0.844 156 Q CB -0.535 28.255 28.738 0.087 0.000 0.898 156 Q HN 0.393 nan 8.270 nan 0.000 0.426 157 V N 0.191 120.152 119.914 0.078 0.000 2.453 157 V HA -0.159 3.962 4.120 0.002 0.000 0.247 157 V C 2.343 178.473 176.094 0.059 0.000 1.048 157 V CA 1.107 63.444 62.300 0.062 0.000 1.049 157 V CB -0.296 31.559 31.823 0.055 0.000 0.672 157 V HN 0.086 nan 8.190 nan 0.000 0.457 158 V N 0.251 120.211 119.914 0.076 0.000 2.809 158 V HA -0.169 3.952 4.120 0.002 0.000 0.256 158 V C 2.144 178.275 176.094 0.060 0.000 1.080 158 V CA 1.919 64.249 62.300 0.050 0.000 1.102 158 V CB -0.425 31.404 31.823 0.010 0.000 0.705 158 V HN 0.590 nan 8.190 nan 0.000 0.475 159 D N 0.218 120.658 120.400 0.067 0.000 2.120 159 D HA -0.110 4.531 4.640 0.002 0.000 0.202 159 D C 2.105 178.447 176.300 0.070 0.000 0.972 159 D CA 1.117 55.156 54.000 0.065 0.000 0.837 159 D CB -0.013 40.828 40.800 0.067 0.000 0.989 159 D HN 0.152 nan 8.370 nan 0.000 0.469 160 V N 0.049 119.999 119.914 0.061 0.000 2.392 160 V HA -0.253 3.869 4.120 0.002 0.000 0.249 160 V C 2.041 178.161 176.094 0.043 0.000 1.059 160 V CA 1.420 63.749 62.300 0.048 0.000 1.051 160 V CB -0.340 31.508 31.823 0.041 0.000 0.658 160 V HN 0.423 nan 8.190 nan 0.000 0.455 161 C N -0.191 119.138 119.300 0.049 0.000 2.524 161 C HA 0.203 4.664 4.460 0.002 0.000 0.301 161 C C 2.130 177.151 174.990 0.053 0.000 1.296 161 C CA 0.333 59.374 59.018 0.039 0.000 1.683 161 C CB -1.625 26.134 27.740 0.032 0.000 1.764 161 C HN 0.534 nan 8.230 nan 0.000 0.597 162 S N -0.174 115.572 115.700 0.076 0.000 2.632 162 S HA 0.029 4.500 4.470 0.002 0.000 0.237 162 S C 1.197 175.823 174.600 0.044 0.000 1.037 162 S CA -0.102 58.150 58.200 0.087 0.000 1.009 162 S CB 0.132 63.480 63.200 0.247 0.000 0.974 162 S HN 0.580 nan 8.310 nan 0.000 0.544 163 E N 1.498 121.721 120.200 0.039 0.000 2.516 163 E HA 0.055 4.407 4.350 0.002 0.000 0.199 163 E C 1.844 178.451 176.600 0.011 0.000 1.069 163 E CA 0.643 57.059 56.400 0.026 0.000 0.876 163 E CB -0.116 29.601 29.700 0.028 0.000 0.843 163 E HN 0.533 nan 8.360 nan 0.000 0.530 164 G N 0.199 109.001 108.800 0.004 0.000 2.411 164 G HA2 -0.095 3.866 3.960 0.002 0.000 0.213 164 G HA3 -0.095 3.866 3.960 0.002 0.000 0.213 164 G C 0.537 175.428 174.900 -0.015 0.000 1.166 164 G CA -0.237 44.859 45.100 -0.006 0.000 0.802 164 G HN 0.144 nan 8.290 nan 0.000 0.533 165 M N 1.842 121.426 119.600 -0.027 0.000 2.105 165 M HA 0.586 5.068 4.480 0.002 0.000 0.350 165 M C 1.352 177.634 176.300 -0.029 0.000 1.308 165 M CA -0.271 55.005 55.300 -0.039 0.000 1.108 165 M CB 1.717 34.274 32.600 -0.073 0.000 1.622 165 M HN 0.075 nan 8.290 nan 0.000 0.468 166 A N 3.332 126.139 122.820 -0.022 0.000 2.121 166 A HA -0.018 4.303 4.320 0.002 0.000 0.218 166 A C 0.832 178.403 177.584 -0.022 0.000 1.154 166 A CA 0.927 52.955 52.037 -0.015 0.000 0.679 166 A CB -0.272 18.721 19.000 -0.011 0.000 0.795 166 A HN 0.710 nan 8.150 nan 0.000 0.458 167 E N 0.389 120.568 120.200 -0.035 0.000 2.133 167 E HA 0.517 4.868 4.350 0.002 0.000 0.274 167 E C -1.905 174.656 176.600 -0.064 0.000 0.930 167 E CA -0.232 56.144 56.400 -0.041 0.000 0.770 167 E CB 1.346 31.022 29.700 -0.039 0.000 1.104 167 E HN 0.002 nan 8.360 nan 0.000 0.403 168 V N 3.235 123.117 119.914 -0.054 0.000 2.925 168 V HA 0.652 4.774 4.120 0.002 0.000 0.311 168 V C 0.279 176.347 176.094 -0.044 0.000 1.104 168 V CA -0.292 61.964 62.300 -0.073 0.000 0.954 168 V CB 2.134 33.924 31.823 -0.056 0.000 1.022 168 V HN 0.765 nan 8.190 nan 0.000 0.427 169 G N 2.300 111.069 108.800 -0.052 0.000 2.606 169 G HA2 0.350 4.311 3.960 0.002 0.000 0.252 169 G HA3 0.350 4.311 3.960 0.002 0.000 0.252 169 G C 0.508 175.428 174.900 0.034 0.000 1.206 169 G CA 0.090 45.186 45.100 -0.007 0.000 0.861 169 G HN 0.872 nan 8.290 nan 0.000 0.561 170 L N -0.149 121.089 121.223 0.026 0.000 2.109 170 L HA 0.086 4.428 4.340 0.002 0.000 0.207 170 L C 1.860 178.775 176.870 0.074 0.000 1.086 170 L CA 2.129 56.986 54.840 0.028 0.000 0.760 170 L CB -0.179 41.903 42.059 0.037 0.000 0.910 170 L HN 0.587 nan 8.230 nan 0.000 0.437 171 D N -2.429 118.029 120.400 0.096 0.000 2.339 171 D HA -0.119 4.522 4.640 0.002 0.000 0.217 171 D C 1.828 178.227 176.300 0.165 0.000 1.050 171 D CA 0.406 54.485 54.000 0.131 0.000 0.856 171 D CB 0.121 40.986 40.800 0.109 0.000 0.922 171 D HN 0.585 nan 8.370 nan 0.000 0.518 172 H N -0.905 118.189 119.070 0.040 0.000 2.431 172 H HA 0.133 4.690 4.556 0.003 0.000 0.295 172 H C 1.732 177.091 175.328 0.051 0.000 1.038 172 H CA 0.876 56.937 56.048 0.022 0.000 1.360 172 H CB -0.028 29.712 29.762 -0.037 0.000 1.433 172 H HN 0.137 nan 8.280 nan 0.000 0.536 173 L N 0.853 122.093 121.223 0.028 0.000 2.027 173 L HA -0.054 4.287 4.340 0.002 0.000 0.206 173 L C 2.108 178.895 176.870 -0.139 0.000 1.074 173 L CA 1.926 56.678 54.840 -0.146 0.000 0.745 173 L CB -0.608 41.329 42.059 -0.203 0.000 0.898 173 L HN 0.327 nan 8.230 nan 0.000 0.433 174 E N -1.536 118.714 120.200 0.083 0.000 2.153 174 E HA -0.255 4.096 4.350 0.002 0.000 0.194 174 E C 1.976 178.723 176.600 0.245 0.000 0.988 174 E CA 1.188 57.737 56.400 0.249 0.000 0.811 174 E CB -0.226 29.655 29.700 0.302 0.000 0.746 174 E HN 0.536 nan 8.360 nan 0.000 0.466 175 F N 0.622 120.611 119.950 0.064 0.000 2.186 175 F HA -0.105 4.423 4.527 0.003 0.000 0.299 175 F C 1.690 177.589 175.800 0.165 0.000 1.090 175 F CA 1.183 59.267 58.000 0.139 0.000 1.307 175 F CB 0.002 39.001 39.000 -0.001 0.000 1.019 175 F HN -0.035 nan 8.300 nan 0.000 0.489 176 I N -0.539 120.133 120.570 0.169 0.000 2.252 176 I HA -0.292 3.879 4.170 0.002 0.000 0.245 176 I C 2.290 178.454 176.117 0.079 0.000 1.102 176 I CA 1.033 62.370 61.300 0.061 0.000 1.385 176 I CB -0.721 37.212 38.000 -0.113 0.000 1.064 176 I HN 0.136 nan 8.210 nan 0.000 0.414 177 H N -0.528 118.617 119.070 0.124 0.000 2.423 177 H HA -0.157 4.401 4.556 0.002 0.000 0.297 177 H C 2.153 177.502 175.328 0.036 0.000 1.075 177 H CA 1.401 57.514 56.048 0.108 0.000 1.342 177 H CB -0.577 29.292 29.762 0.178 0.000 1.395 177 H HN 0.438 nan 8.280 nan 0.000 0.530 178 H N 0.451 119.566 119.070 0.075 0.000 2.363 178 H HA -0.096 4.461 4.556 0.002 0.000 0.301 178 H C 1.524 176.703 175.328 -0.249 0.000 1.074 178 H CA 1.462 57.445 56.048 -0.109 0.000 1.354 178 H CB 0.199 29.832 29.762 -0.215 0.000 1.397 178 H HN 0.399 nan 8.280 nan 0.000 0.516 179 H N 0.217 119.090 119.070 -0.328 0.000 2.403 179 H HA 0.055 4.612 4.556 0.002 0.000 0.298 179 H C 2.541 177.760 175.328 -0.183 0.000 1.059 179 H CA 1.100 56.953 56.048 -0.324 0.000 1.363 179 H CB 0.235 29.805 29.762 -0.320 0.000 1.410 179 H HN 0.210 nan 8.280 nan 0.000 0.528 180 K N -0.395 120.022 120.400 0.028 0.000 2.025 180 K HA -0.084 4.237 4.320 0.002 0.000 0.207 180 K C 1.362 177.978 176.600 0.026 0.000 1.049 180 K CA 1.840 58.166 56.287 0.064 0.000 0.933 180 K CB 0.210 32.792 32.500 0.136 0.000 0.714 180 K HN 0.226 nan 8.250 nan 0.000 0.438 181 T N -0.659 113.892 114.554 -0.004 0.000 3.071 181 T HA 0.149 4.501 4.350 0.002 0.000 0.239 181 T C 1.656 176.275 174.700 -0.136 0.000 0.997 181 T CA 0.508 62.587 62.100 -0.036 0.000 1.134 181 T CB 0.178 69.058 68.868 0.020 0.000 0.928 181 T HN 0.227 nan 8.240 nan 0.000 0.453 182 A N 1.698 124.384 122.820 -0.224 0.000 1.898 182 A HA 0.302 4.623 4.320 0.002 0.000 0.216 182 A C 2.573 179.958 177.584 -0.331 0.000 1.181 182 A CA 1.711 53.574 52.037 -0.289 0.000 0.620 182 A CB -1.091 17.731 19.000 -0.296 0.000 0.819 182 A HN 0.465 nan 8.150 nan 0.000 0.442 183 A N -0.433 122.102 122.820 -0.476 0.000 1.927 183 A HA -0.163 4.159 4.320 0.002 0.000 0.220 183 A C 2.090 179.590 177.584 -0.141 0.000 1.185 183 A CA 1.996 53.846 52.037 -0.311 0.000 0.639 183 A CB -0.550 18.281 19.000 -0.282 0.000 0.820 183 A HN 0.729 nan 8.150 nan 0.000 0.451 184 L N -0.665 120.490 121.223 -0.115 0.000 2.270 184 L HA 0.109 4.450 4.340 0.002 0.000 0.210 184 L C 2.084 178.906 176.870 -0.081 0.000 1.104 184 L CA 1.141 55.938 54.840 -0.071 0.000 0.804 184 L CB -0.392 41.643 42.059 -0.041 0.000 0.937 184 L HN 0.395 nan 8.230 nan 0.000 0.450 185 L N -0.836 120.324 121.223 -0.105 0.000 2.072 185 L HA -0.184 4.157 4.340 0.002 0.000 0.205 185 L C 2.557 179.399 176.870 -0.047 0.000 1.079 185 L CA 1.603 56.390 54.840 -0.087 0.000 0.752 185 L CB -0.674 41.317 42.059 -0.114 0.000 0.906 185 L HN 0.441 nan 8.230 nan 0.000 0.436 186 Q N 0.586 120.353 119.800 -0.055 0.000 2.084 186 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 186 Q C 2.139 178.133 176.000 -0.010 0.000 0.978 186 Q CA 1.882 57.676 55.803 -0.016 0.000 0.844 186 Q CB -0.297 28.434 28.738 -0.012 0.000 0.898 186 Q HN 0.436 nan 8.270 nan 0.000 0.426 187 G N 0.184 108.969 108.800 -0.026 0.000 2.418 187 G HA2 -0.262 3.700 3.960 0.002 0.000 0.217 187 G HA3 -0.262 3.700 3.960 0.002 0.000 0.217 187 G C 1.514 176.398 174.900 -0.027 0.000 1.158 187 G CA 0.922 46.009 45.100 -0.022 0.000 0.771 187 G HN 0.423 nan 8.290 nan 0.000 0.545 188 S N -0.155 115.524 115.700 -0.034 0.000 2.359 188 S HA -0.133 4.338 4.470 0.002 0.000 0.224 188 S C 2.353 176.942 174.600 -0.019 0.000 1.035 188 S CA 1.167 59.347 58.200 -0.033 0.000 1.018 188 S CB -0.446 62.731 63.200 -0.039 0.000 0.876 188 S HN 0.147 nan 8.310 nan 0.000 0.448 189 V N 1.278 121.191 119.914 -0.001 0.000 2.427 189 V HA -0.088 4.033 4.120 0.002 0.000 0.248 189 V C 2.146 178.233 176.094 -0.011 0.000 1.051 189 V CA 1.286 63.587 62.300 0.003 0.000 1.048 189 V CB -0.253 31.605 31.823 0.058 0.000 0.666 189 V HN 0.350 nan 8.190 nan 0.000 0.456 190 V N -0.178 119.734 119.914 -0.003 0.000 2.488 190 V HA -0.160 3.961 4.120 0.002 0.000 0.246 190 V C 2.205 178.293 176.094 -0.009 0.000 1.046 190 V CA 1.565 63.864 62.300 -0.001 0.000 1.053 190 V CB -0.332 31.495 31.823 0.007 0.000 0.679 190 V HN 0.449 nan 8.190 nan 0.000 0.458 191 L N 0.376 121.588 121.223 -0.018 0.000 2.046 191 L HA -0.061 4.280 4.340 0.002 0.000 0.208 191 L C 2.647 179.502 176.870 -0.024 0.000 1.077 191 L CA 1.859 56.684 54.840 -0.026 0.000 0.747 191 L CB -1.330 40.703 42.059 -0.043 0.000 0.896 191 L HN 0.456 nan 8.230 nan 0.000 0.432 192 G N -0.196 108.589 108.800 -0.025 0.000 2.404 192 G HA2 -0.177 3.784 3.960 0.002 0.000 0.215 192 G HA3 -0.177 3.784 3.960 0.002 0.000 0.215 192 G C 1.820 176.708 174.900 -0.020 0.000 1.174 192 G CA 0.793 45.879 45.100 -0.024 0.000 0.780 192 G HN 0.438 nan 8.290 nan 0.000 0.537 193 A N 0.707 123.513 122.820 -0.022 0.000 1.877 193 A HA 0.025 4.347 4.320 0.002 0.000 0.216 193 A C 2.402 179.990 177.584 0.007 0.000 1.186 193 A CA 1.391 53.422 52.037 -0.011 0.000 0.620 193 A CB -0.397 18.597 19.000 -0.011 0.000 0.822 193 A HN 0.360 nan 8.150 nan 0.000 0.443 194 I N -0.673 119.899 120.570 0.004 0.000 2.315 194 I HA -0.206 3.965 4.170 0.002 0.000 0.248 194 I C 2.229 178.348 176.117 0.003 0.000 1.117 194 I CA 0.895 62.199 61.300 0.007 0.000 1.404 194 I CB -0.131 37.871 38.000 0.004 0.000 1.071 194 I HN 0.265 nan 8.210 nan 0.000 0.419 195 L N -0.054 121.166 121.223 -0.004 0.000 2.217 195 L HA -0.046 4.295 4.340 0.002 0.000 0.211 195 L C 2.224 179.094 176.870 -0.000 0.000 1.107 195 L CA 1.039 55.874 54.840 -0.007 0.000 0.783 195 L CB -0.570 41.479 42.059 -0.017 0.000 0.919 195 L HN 0.277 nan 8.230 nan 0.000 0.442 196 G N -1.442 107.361 108.800 0.005 0.000 3.026 196 G HA2 0.252 4.214 3.960 0.002 0.000 0.208 196 G HA3 0.252 4.214 3.960 0.002 0.000 0.208 196 G C 1.203 176.118 174.900 0.025 0.000 1.169 196 G CA 0.403 45.512 45.100 0.014 0.000 0.788 196 G HN 0.462 nan 8.290 nan 0.000 0.533 197 G N -0.945 107.868 108.800 0.023 0.000 2.143 197 G HA2 -0.029 3.932 3.960 0.002 0.000 0.248 197 G HA3 -0.029 3.932 3.960 0.002 0.000 0.248 197 G C 0.789 175.714 174.900 0.041 0.000 0.991 197 G CA 0.195 45.312 45.100 0.028 0.000 0.689 197 G HN 1.112 nan 8.290 nan 0.000 0.522 198 G N 0.023 108.853 108.800 0.049 0.000 2.414 198 G HA2 0.426 4.387 3.960 0.002 0.000 0.236 198 G HA3 0.426 4.387 3.960 0.002 0.000 0.236 198 G C 0.441 175.373 174.900 0.053 0.000 1.293 198 G CA 0.216 45.359 45.100 0.071 0.000 0.869 198 G HN 0.592 nan 8.290 nan 0.000 0.556 199 K N 1.341 121.775 120.400 0.057 0.000 2.219 199 K HA 0.087 4.409 4.320 0.002 0.000 0.258 199 K C 1.069 177.682 176.600 0.022 0.000 1.008 199 K CA -0.314 55.992 56.287 0.032 0.000 0.928 199 K CB 1.073 33.589 32.500 0.025 0.000 0.983 199 K HN 0.531 nan 8.250 nan 0.000 0.484 200 E N 1.536 121.743 120.200 0.011 0.000 2.130 200 E HA -0.244 4.107 4.350 0.002 0.000 0.196 200 E C 1.615 178.214 176.600 -0.003 0.000 0.998 200 E CA 1.445 57.849 56.400 0.007 0.000 0.806 200 E CB 0.091 29.793 29.700 0.004 0.000 0.738 200 E HN 0.527 nan 8.360 nan 0.000 0.459 201 E N 0.276 120.460 120.200 -0.027 0.000 2.274 201 E HA -0.171 4.181 4.350 0.002 0.000 0.194 201 E C 1.353 177.903 176.600 -0.083 0.000 0.996 201 E CA 0.714 57.078 56.400 -0.060 0.000 0.840 201 E CB 0.121 29.767 29.700 -0.090 0.000 0.772 201 E HN 0.421 nan 8.360 nan 0.000 0.491 202 E N -0.311 119.862 120.200 -0.044 0.000 2.112 202 E HA -0.072 4.279 4.350 0.002 0.000 0.190 202 E C 2.183 178.858 176.600 0.126 0.000 0.979 202 E CA 0.690 57.136 56.400 0.076 0.000 0.814 202 E CB 0.301 30.120 29.700 0.198 0.000 0.762 202 E HN 0.063 nan 8.360 nan 0.000 0.460 203 V N 1.637 121.588 119.914 0.062 0.000 2.261 203 V HA -0.290 3.831 4.120 0.002 0.000 0.246 203 V C 2.408 178.527 176.094 0.042 0.000 1.047 203 V CA 1.969 64.295 62.300 0.043 0.000 1.015 203 V CB -0.785 31.055 31.823 0.029 0.000 0.642 203 V HN 0.312 nan 8.190 nan 0.000 0.446 204 A N -0.418 122.420 122.820 0.031 0.000 1.917 204 A HA -0.314 4.007 4.320 0.002 0.000 0.219 204 A C 2.284 179.897 177.584 0.049 0.000 1.182 204 A CA 2.392 54.446 52.037 0.030 0.000 0.633 204 A CB -0.526 18.481 19.000 0.012 0.000 0.819 204 A HN 0.564 nan 8.150 nan 0.000 0.448 205 K N -0.833 119.603 120.400 0.060 0.000 2.097 205 K HA 0.035 4.356 4.320 0.002 0.000 0.205 205 K C 1.777 178.455 176.600 0.131 0.000 1.050 205 K CA 1.175 57.523 56.287 0.102 0.000 0.938 205 K CB -0.274 32.310 32.500 0.140 0.000 0.718 205 K HN 0.466 nan 8.250 nan 0.000 0.442 206 L N 0.383 121.660 121.223 0.090 0.000 2.217 206 L HA -0.108 4.233 4.340 0.002 0.000 0.211 206 L C 2.464 179.422 176.870 0.146 0.000 1.107 206 L CA 0.879 55.759 54.840 0.066 0.000 0.783 206 L CB -0.187 41.844 42.059 -0.046 0.000 0.919 206 L HN 0.112 nan 8.230 nan 0.000 0.442 207 R N 0.050 120.606 120.500 0.094 0.000 2.070 207 R HA -0.165 4.177 4.340 0.002 0.000 0.233 207 R C 2.335 178.684 176.300 0.081 0.000 1.137 207 R CA 1.398 57.543 56.100 0.076 0.000 0.945 207 R CB -0.201 30.130 30.300 0.051 0.000 0.845 207 R HN 0.289 nan 8.270 nan 0.000 0.430 208 K N -0.136 120.316 120.400 0.086 0.000 2.032 208 K HA -0.203 4.118 4.320 0.002 0.000 0.209 208 K C 1.991 178.633 176.600 0.070 0.000 1.048 208 K CA 1.712 58.041 56.287 0.070 0.000 0.927 208 K CB -0.369 32.177 32.500 0.076 0.000 0.712 208 K HN 0.092 nan 8.250 nan 0.000 0.441 209 F N 1.473 121.418 119.950 -0.008 0.000 2.120 209 F HA -0.273 4.256 4.527 0.003 0.000 0.300 209 F C 2.083 177.864 175.800 -0.033 0.000 1.095 209 F CA 1.699 59.685 58.000 -0.023 0.000 1.249 209 F CB -0.350 38.626 39.000 -0.040 0.000 0.995 209 F HN -0.002 nan 8.300 nan 0.000 0.480 210 A N 0.510 123.309 122.820 -0.035 0.000 1.930 210 A HA -0.183 4.139 4.320 0.002 0.000 0.217 210 A C 2.029 179.503 177.584 -0.184 0.000 1.175 210 A CA 1.730 53.683 52.037 -0.140 0.000 0.627 210 A CB -0.870 18.149 19.000 0.031 0.000 0.815 210 A HN 0.551 nan 8.150 nan 0.000 0.443 211 N N -0.012 118.631 118.700 -0.095 0.000 2.188 211 N HA -0.125 4.616 4.740 0.002 0.000 0.184 211 N C 1.707 177.151 175.510 -0.110 0.000 1.018 211 N CA 1.620 54.641 53.050 -0.049 0.000 0.858 211 N CB -0.733 37.779 38.487 0.042 0.000 0.989 211 N HN 0.537 nan 8.380 nan 0.000 0.426 212 C N 1.345 120.536 119.300 -0.182 0.000 2.446 212 C HA 0.021 4.482 4.460 0.002 0.000 0.277 212 C C 2.756 177.576 174.990 -0.283 0.000 1.275 212 C CA -0.017 58.872 59.018 -0.215 0.000 1.727 212 C CB -1.079 26.539 27.740 -0.204 0.000 2.010 212 C HN 0.528 nan 8.230 nan 0.000 0.486 213 I N 0.541 120.865 120.570 -0.410 0.000 2.439 213 I HA 0.096 4.268 4.170 0.002 0.000 0.251 213 I C 2.327 178.330 176.117 -0.191 0.000 1.139 213 I CA 1.856 62.952 61.300 -0.340 0.000 1.438 213 I CB -1.085 36.636 38.000 -0.465 0.000 1.085 213 I HN 0.225 nan 8.210 nan 0.000 0.427 214 G N 1.933 110.619 108.800 -0.191 0.000 2.453 214 G HA2 -0.219 3.742 3.960 0.002 0.000 0.215 214 G HA3 -0.219 3.742 3.960 0.002 0.000 0.215 214 G C 1.546 176.406 174.900 -0.066 0.000 1.201 214 G CA 0.937 45.969 45.100 -0.114 0.000 0.784 214 G HN 0.336 nan 8.290 nan 0.000 0.545 215 L N 0.192 121.359 121.223 -0.094 0.000 2.012 215 L HA 0.002 4.344 4.340 0.002 0.000 0.210 215 L C 2.645 179.378 176.870 -0.229 0.000 1.073 215 L CA 1.521 56.299 54.840 -0.104 0.000 0.748 215 L CB -0.696 41.303 42.059 -0.100 0.000 0.891 215 L HN 0.227 nan 8.230 nan 0.000 0.431 216 L N -1.342 119.721 121.223 -0.266 0.000 2.013 216 L HA -0.282 4.059 4.340 0.002 0.000 0.212 216 L C 2.339 179.065 176.870 -0.240 0.000 1.073 216 L CA 1.956 56.605 54.840 -0.318 0.000 0.753 216 L CB -0.999 40.898 42.059 -0.270 0.000 0.890 216 L HN 0.318 nan 8.230 nan 0.000 0.432 217 F N 0.050 119.849 119.950 -0.251 0.000 2.043 217 F HA -0.318 4.211 4.527 0.003 0.000 0.297 217 F C 2.546 178.217 175.800 -0.214 0.000 1.121 217 F CA 2.136 60.016 58.000 -0.199 0.000 1.199 217 F CB -0.499 38.414 39.000 -0.145 0.000 0.968 217 F HN 0.212 nan 8.300 nan 0.000 0.478 218 Q N 0.158 119.822 119.800 -0.226 0.000 2.061 218 Q HA -0.161 4.181 4.340 0.002 0.000 0.204 218 Q C 2.533 178.334 176.000 -0.332 0.000 0.984 218 Q CA 1.828 57.386 55.803 -0.408 0.000 0.846 218 Q CB -1.238 27.037 28.738 -0.771 0.000 0.902 218 Q HN 0.399 nan 8.270 nan 0.000 0.421 219 V N 0.229 119.932 119.914 -0.352 0.000 2.490 219 V HA -0.179 3.942 4.120 0.002 0.000 0.250 219 V C 2.378 178.293 176.094 -0.298 0.000 1.061 219 V CA 1.204 63.264 62.300 -0.399 0.000 1.064 219 V CB -0.454 30.908 31.823 -0.769 0.000 0.670 219 V HN 0.100 nan 8.190 nan 0.000 0.461 220 V N -0.295 119.399 119.914 -0.367 0.000 2.488 220 V HA -0.184 3.938 4.120 0.002 0.000 0.246 220 V C 2.255 178.160 176.094 -0.315 0.000 1.046 220 V CA 1.897 63.995 62.300 -0.337 0.000 1.053 220 V CB -0.527 31.065 31.823 -0.385 0.000 0.679 220 V HN 0.501 nan 8.190 nan 0.000 0.458 221 D N 0.243 120.389 120.400 -0.424 0.000 2.104 221 D HA -0.186 4.456 4.640 0.002 0.000 0.194 221 D C 1.927 178.137 176.300 -0.149 0.000 0.994 221 D CA 1.369 55.169 54.000 -0.333 0.000 0.830 221 D CB -0.243 40.317 40.800 -0.400 0.000 0.959 221 D HN 0.323 nan 8.370 nan 0.000 0.452 222 D N -0.491 119.863 120.400 -0.076 0.000 2.149 222 D HA -0.097 4.544 4.640 0.002 0.000 0.198 222 D C 2.148 178.458 176.300 0.016 0.000 0.990 222 D CA 0.457 54.481 54.000 0.040 0.000 0.839 222 D CB -0.130 40.800 40.800 0.217 0.000 0.948 222 D HN 0.306 nan 8.370 nan 0.000 0.460 223 I N -0.000 120.551 120.570 -0.031 0.000 2.286 223 I HA -0.205 3.967 4.170 0.002 0.000 0.245 223 I C 2.358 178.450 176.117 -0.041 0.000 1.104 223 I CA 0.439 61.720 61.300 -0.031 0.000 1.397 223 I CB -0.096 37.865 38.000 -0.065 0.000 1.072 223 I HN 0.006 nan 8.210 nan 0.000 0.417 224 L N 0.375 121.553 121.223 -0.074 0.000 1.970 224 L HA -0.283 4.058 4.340 0.002 0.000 0.212 224 L C 2.303 179.154 176.870 -0.032 0.000 1.071 224 L CA 1.482 56.286 54.840 -0.061 0.000 0.751 224 L CB -0.872 41.133 42.059 -0.090 0.000 0.889 224 L HN 0.268 nan 8.230 nan 0.000 0.432 225 D N -0.297 120.087 120.400 -0.028 0.000 2.154 225 D HA -0.219 4.422 4.640 0.002 0.000 0.190 225 D C 2.208 178.509 176.300 0.002 0.000 1.003 225 D CA 1.430 55.426 54.000 -0.007 0.000 0.849 225 D CB -0.415 40.387 40.800 0.003 0.000 0.942 225 D HN 0.103 nan 8.370 nan 0.000 0.446 226 V N 0.630 120.548 119.914 0.006 0.000 2.283 226 V HA -0.171 3.951 4.120 0.002 0.000 0.243 226 V C 2.306 178.404 176.094 0.008 0.000 1.039 226 V CA 2.193 64.500 62.300 0.012 0.000 1.016 226 V CB -0.538 31.298 31.823 0.022 0.000 0.650 226 V HN 0.406 nan 8.190 nan 0.000 0.449 227 T N -0.559 113.997 114.554 0.002 0.000 3.317 227 T HA 0.042 4.393 4.350 0.002 0.000 0.250 227 T C 0.763 175.463 174.700 -0.001 0.000 1.106 227 T CA -0.190 61.911 62.100 0.001 0.000 0.986 227 T CB -0.627 68.239 68.868 -0.003 0.000 1.010 227 T HN 0.684 nan 8.240 nan 0.000 0.560 246 T N 3.003 117.556 114.554 -0.002 0.000 2.845 246 T HA 0.485 4.836 4.350 0.002 0.000 0.288 246 T C -0.081 174.594 174.700 -0.042 0.000 0.980 246 T CA -0.203 61.884 62.100 -0.022 0.000 1.071 246 T CB 1.334 70.183 68.868 -0.033 0.000 0.941 246 T HN 0.695 nan 8.240 nan 0.000 0.487 247 T N -0.227 114.297 114.554 -0.050 0.000 2.841 247 T HA 0.442 4.793 4.350 0.002 0.000 0.296 247 T C 0.401 175.049 174.700 -0.086 0.000 1.166 247 T CA -0.830 61.233 62.100 -0.062 0.000 1.007 247 T CB 0.711 69.599 68.868 0.034 0.000 1.253 247 T HN 0.343 nan 8.240 nan 0.000 0.511 248 Y N 0.839 121.206 120.300 0.112 0.000 2.128 248 Y HA 0.060 4.611 4.550 0.002 0.000 0.284 248 Y C -0.699 175.245 175.900 0.073 0.000 1.154 248 Y CA 1.707 59.875 58.100 0.112 0.000 1.149 248 Y CB -2.135 36.413 38.460 0.146 0.000 0.976 248 Y HN 0.526 nan 8.280 nan 0.000 0.505 249 P HA -0.181 nan 4.420 nan 0.000 0.216 249 P C 1.102 178.450 177.300 0.079 0.000 1.150 249 P CA 2.107 65.278 63.100 0.119 0.000 0.843 249 P CB -0.022 31.731 31.700 0.088 0.000 0.787 250 K N -1.177 119.259 120.400 0.060 0.000 2.228 250 K HA 0.025 4.346 4.320 0.002 0.000 0.202 250 K C 1.870 178.488 176.600 0.030 0.000 1.051 250 K CA 0.856 57.164 56.287 0.034 0.000 0.960 250 K CB -0.316 32.194 32.500 0.017 0.000 0.743 250 K HN 0.195 nan 8.250 nan 0.000 0.458 251 L N 0.213 121.460 121.223 0.039 0.000 2.221 251 L HA 0.069 4.410 4.340 0.002 0.000 0.202 251 L C 1.948 178.848 176.870 0.049 0.000 1.074 251 L CA 0.740 55.599 54.840 0.033 0.000 0.795 251 L CB 0.128 42.199 42.059 0.019 0.000 0.960 251 L HN 0.158 nan 8.230 nan 0.000 0.458 252 I N -3.963 116.656 120.570 0.082 0.000 4.225 252 I HA 0.556 4.727 4.170 0.002 0.000 0.327 252 I C 0.515 176.669 176.117 0.062 0.000 1.422 252 I CA -0.224 61.115 61.300 0.066 0.000 1.150 252 I CB 0.452 38.492 38.000 0.067 0.000 1.192 252 I HN 0.111 nan 8.210 nan 0.000 0.440 253 G N 1.312 110.154 108.800 0.069 0.000 2.730 253 G HA2 -0.165 3.797 3.960 0.002 0.000 0.686 253 G HA3 -0.165 3.797 3.960 0.002 0.000 0.686 253 G C -0.000 174.941 174.900 0.068 0.000 1.343 253 G CA -0.397 44.736 45.100 0.056 0.000 0.826 253 G HN -0.016 nan 8.290 nan 0.000 0.582 254 V N 0.659 120.604 119.914 0.052 0.000 2.379 254 V HA -0.088 4.034 4.120 0.002 0.000 0.245 254 V C 2.679 178.795 176.094 0.037 0.000 1.044 254 V CA 2.857 65.184 62.300 0.046 0.000 1.036 254 V CB -0.531 31.311 31.823 0.030 0.000 0.664 254 V HN 0.951 nan 8.190 nan 0.000 0.453 255 E N 0.935 121.154 120.200 0.031 0.000 2.058 255 E HA -0.331 4.020 4.350 0.002 0.000 0.194 255 E C 2.227 178.847 176.600 0.032 0.000 0.997 255 E CA 2.005 58.420 56.400 0.026 0.000 0.801 255 E CB -0.160 29.552 29.700 0.021 0.000 0.746 255 E HN 0.553 nan 8.360 nan 0.000 0.450 256 K N -0.181 120.242 120.400 0.038 0.000 2.217 256 K HA -0.007 4.315 4.320 0.002 0.000 0.202 256 K C 2.093 178.739 176.600 0.076 0.000 1.051 256 K CA 1.199 57.510 56.287 0.040 0.000 0.952 256 K CB 0.139 32.653 32.500 0.024 0.000 0.736 256 K HN 0.019 nan 8.250 nan 0.000 0.453 257 S N 0.581 116.336 115.700 0.092 0.000 2.395 257 S HA -0.023 4.449 4.470 0.002 0.000 0.225 257 S C 1.536 176.168 174.600 0.053 0.000 1.027 257 S CA 0.826 59.100 58.200 0.123 0.000 0.965 257 S CB -0.000 63.271 63.200 0.118 0.000 0.812 257 S HN 0.280 nan 8.310 nan 0.000 0.482 258 K N 1.169 121.582 120.400 0.022 0.000 2.097 258 K HA -0.070 4.251 4.320 0.002 0.000 0.205 258 K C 2.277 178.875 176.600 -0.003 0.000 1.050 258 K CA 0.985 57.260 56.287 -0.021 0.000 0.938 258 K CB -0.094 32.400 32.500 -0.010 0.000 0.718 258 K HN 0.405 nan 8.250 nan 0.000 0.442 259 E N 0.358 120.582 120.200 0.041 0.000 2.058 259 E HA -0.222 4.129 4.350 0.002 0.000 0.194 259 E C 1.878 178.539 176.600 0.102 0.000 0.997 259 E CA 1.047 57.480 56.400 0.054 0.000 0.801 259 E CB -0.103 29.627 29.700 0.051 0.000 0.746 259 E HN 0.166 nan 8.360 nan 0.000 0.450 260 F N 1.499 121.397 119.950 -0.086 0.000 2.126 260 F HA -0.145 4.383 4.527 0.002 0.000 0.299 260 F C 2.057 177.769 175.800 -0.146 0.000 1.096 260 F CA 1.329 59.260 58.000 -0.114 0.000 1.255 260 F CB -1.036 37.873 39.000 -0.151 0.000 0.997 260 F HN 0.091 nan 8.300 nan 0.000 0.479 261 A N 0.650 123.365 122.820 -0.176 0.000 1.841 261 A HA -0.238 4.083 4.320 0.002 0.000 0.216 261 A C 2.062 179.511 177.584 -0.225 0.000 1.199 261 A CA 2.022 53.865 52.037 -0.323 0.000 0.621 261 A CB -1.253 17.578 19.000 -0.281 0.000 0.835 261 A HN 0.512 nan 8.150 nan 0.000 0.445 262 D N -0.537 119.784 120.400 -0.132 0.000 2.190 262 D HA -0.182 4.459 4.640 0.002 0.000 0.200 262 D C 2.050 178.322 176.300 -0.046 0.000 0.992 262 D CA 1.204 55.153 54.000 -0.085 0.000 0.854 262 D CB -0.370 40.417 40.800 -0.022 0.000 0.936 262 D HN 0.460 nan 8.370 nan 0.000 0.462 263 R N 0.302 120.795 120.500 -0.010 0.000 2.073 263 R HA 0.012 4.354 4.340 0.002 0.000 0.229 263 R C 2.735 179.027 176.300 -0.013 0.000 1.120 263 R CA 0.362 56.479 56.100 0.029 0.000 0.967 263 R CB -0.381 29.988 30.300 0.115 0.000 0.862 263 R HN 0.215 nan 8.270 nan 0.000 0.436 264 L N 0.908 122.073 121.223 -0.096 0.000 1.989 264 L HA -0.243 4.098 4.340 0.002 0.000 0.211 264 L C 2.316 179.105 176.870 -0.134 0.000 1.071 264 L CA 1.350 56.095 54.840 -0.159 0.000 0.749 264 L CB -0.610 41.245 42.059 -0.340 0.000 0.890 264 L HN 0.199 nan 8.230 nan 0.000 0.431 265 N N 0.256 118.866 118.700 -0.149 0.000 2.094 265 N HA -0.243 4.498 4.740 0.002 0.000 0.191 265 N C 1.959 177.449 175.510 -0.034 0.000 1.023 265 N CA 1.472 54.456 53.050 -0.111 0.000 0.857 265 N CB -0.124 38.281 38.487 -0.137 0.000 1.013 265 N HN 0.120 nan 8.380 nan 0.000 0.426 266 R N 0.172 120.661 120.500 -0.018 0.000 2.081 266 R HA -0.118 4.224 4.340 0.002 0.000 0.235 266 R C 1.595 177.909 176.300 0.025 0.000 1.131 266 R CA 1.464 57.573 56.100 0.014 0.000 0.960 266 R CB -0.211 30.099 30.300 0.017 0.000 0.856 266 R HN 0.200 nan 8.270 nan 0.000 0.436 267 E N 0.094 120.302 120.200 0.013 0.000 2.274 267 E HA -0.048 4.303 4.350 0.002 0.000 0.194 267 E C 1.448 178.079 176.600 0.051 0.000 0.996 267 E CA 1.144 57.562 56.400 0.029 0.000 0.840 267 E CB 0.041 29.752 29.700 0.019 0.000 0.772 267 E HN 0.420 nan 8.360 nan 0.000 0.491 268 A N 0.494 123.332 122.820 0.031 0.000 1.840 268 A HA -0.186 4.135 4.320 0.002 0.000 0.214 268 A C 2.061 179.815 177.584 0.282 0.000 1.198 268 A CA 1.488 53.586 52.037 0.102 0.000 0.608 268 A CB -0.564 18.381 19.000 -0.092 0.000 0.839 268 A HN 0.318 nan 8.150 nan 0.000 0.443 269 Q N -0.640 119.268 119.800 0.180 0.000 2.297 269 Q HA -0.215 4.126 4.340 0.002 0.000 0.208 269 Q C 1.898 177.959 176.000 0.101 0.000 0.981 269 Q CA 1.413 57.298 55.803 0.136 0.000 0.876 269 Q CB -0.164 28.622 28.738 0.080 0.000 0.921 269 Q HN 0.853 nan 8.270 nan 0.000 0.446 270 E N 0.498 120.756 120.200 0.098 0.000 2.107 270 E HA -0.177 4.174 4.350 0.002 0.000 0.191 270 E C 1.870 178.534 176.600 0.106 0.000 0.982 270 E CA 0.591 57.038 56.400 0.078 0.000 0.809 270 E CB 0.318 30.055 29.700 0.062 0.000 0.756 270 E HN 0.243 nan 8.360 nan 0.000 0.459 271 Q N 0.173 120.061 119.800 0.148 0.000 2.167 271 Q HA -0.087 4.255 4.340 0.002 0.000 0.202 271 Q C 2.210 178.351 176.000 0.235 0.000 0.970 271 Q CA 0.877 56.789 55.803 0.182 0.000 0.855 271 Q CB -0.113 28.761 28.738 0.227 0.000 0.911 271 Q HN 0.411 nan 8.270 nan 0.000 0.438 272 L N -0.062 121.261 121.223 0.166 0.000 2.478 272 L HA 0.002 4.343 4.340 0.002 0.000 0.223 272 L C 2.024 179.049 176.870 0.257 0.000 1.140 272 L CA 0.092 55.035 54.840 0.172 0.000 0.842 272 L CB -0.345 41.661 42.059 -0.090 0.000 0.953 272 L HN 0.149 nan 8.230 nan 0.000 0.452 273 L N -0.431 120.871 121.223 0.132 0.000 2.265 273 L HA -0.247 4.095 4.340 0.002 0.000 0.215 273 L C 2.652 179.503 176.870 -0.031 0.000 1.117 273 L CA 0.897 55.755 54.840 0.031 0.000 0.782 273 L CB -0.744 41.320 42.059 0.008 0.000 0.914 273 L HN 0.428 nan 8.230 nan 0.000 0.441 274 H N 0.274 119.264 119.070 -0.133 0.000 2.456 274 H HA -0.088 4.468 4.556 0.001 0.000 0.296 274 H C 0.336 175.247 175.328 -0.695 0.000 1.079 274 H CA 0.721 56.493 56.048 -0.459 0.000 1.322 274 H CB 0.178 29.534 29.762 -0.676 0.000 1.388 274 H HN 0.107 nan 8.280 nan 0.000 0.538 275 F N 0.194 120.057 119.950 -0.144 0.000 2.408 275 F HA 0.227 4.754 4.527 0.001 0.000 0.325 275 F C 0.941 176.567 175.800 -0.290 0.000 1.082 275 F CA -0.943 56.947 58.000 -0.184 0.000 1.032 275 F CB 0.287 39.239 39.000 -0.080 0.000 1.259 275 F HN 0.018 nan 8.300 nan 0.000 0.503 276 H N 2.412 121.480 119.070 -0.004 0.000 3.187 276 H HA -0.004 4.553 4.556 0.002 0.000 0.286 276 H C -1.588 173.421 175.328 -0.533 0.000 0.944 276 H CA -0.496 55.428 56.048 -0.208 0.000 1.429 276 H CB 0.619 30.466 29.762 0.142 0.000 1.483 276 H HN 0.254 nan 8.280 nan 0.000 0.555 277 P HA -0.180 nan 4.420 nan 0.000 0.220 277 P C 1.128 178.144 177.300 -0.473 0.000 1.144 277 P CA 1.340 64.129 63.100 -0.519 0.000 0.800 277 P CB 0.134 31.602 31.700 -0.387 0.000 0.772 278 H N -1.412 117.655 119.070 -0.005 0.000 2.403 278 H HA 0.166 4.723 4.556 0.002 0.000 0.298 278 H C 1.849 177.109 175.328 -0.114 0.000 1.059 278 H CA 0.710 56.730 56.048 -0.047 0.000 1.363 278 H CB -0.500 29.272 29.762 0.017 0.000 1.410 278 H HN 0.132 nan 8.280 nan 0.000 0.528 279 R N 0.937 121.436 120.500 -0.002 0.000 2.090 279 R HA 0.117 4.459 4.340 0.002 0.000 0.228 279 R C 2.357 178.530 176.300 -0.211 0.000 1.110 279 R CA 0.902 56.974 56.100 -0.047 0.000 0.973 279 R CB -0.270 30.060 30.300 0.051 0.000 0.869 279 R HN 0.297 nan 8.270 nan 0.000 0.440 280 A N 1.406 124.082 122.820 -0.240 0.000 2.119 280 A HA 0.097 4.418 4.320 0.002 0.000 0.217 280 A C 2.345 179.668 177.584 -0.434 0.000 1.153 280 A CA 1.077 52.923 52.037 -0.319 0.000 0.692 280 A CB -0.301 18.559 19.000 -0.234 0.000 0.799 280 A HN 0.303 nan 8.150 nan 0.000 0.458 281 A N 1.412 123.896 122.820 -0.561 0.000 1.909 281 A HA -0.207 4.114 4.320 0.002 0.000 0.221 281 A C 0.579 177.564 177.584 -0.998 0.000 1.223 281 A CA 2.225 53.744 52.037 -0.864 0.000 0.658 281 A CB -1.747 16.457 19.000 -1.328 0.000 0.831 281 A HN 0.535 nan 8.150 nan 0.000 0.462 282 P HA -0.135 nan 4.420 nan 0.000 0.216 282 P C 1.536 178.705 177.300 -0.217 0.000 1.153 282 P CA 1.200 63.982 63.100 -0.529 0.000 0.848 282 P CB -0.250 30.920 31.700 -0.883 0.000 0.787 283 L N -1.264 119.801 121.223 -0.264 0.000 2.217 283 L HA -0.053 4.288 4.340 0.002 0.000 0.211 283 L C 2.744 179.571 176.870 -0.072 0.000 1.107 283 L CA 0.972 55.721 54.840 -0.153 0.000 0.783 283 L CB -0.627 41.162 42.059 -0.449 0.000 0.919 283 L HN -0.113 nan 8.230 nan 0.000 0.442 284 I N -0.181 120.282 120.570 -0.179 0.000 2.406 284 I HA -0.143 4.028 4.170 0.002 0.000 0.249 284 I C 2.789 178.828 176.117 -0.130 0.000 1.122 284 I CA 0.835 62.076 61.300 -0.098 0.000 1.431 284 I CB -0.366 37.550 38.000 -0.139 0.000 1.087 284 I HN 0.129 nan 8.210 nan 0.000 0.424 285 A N 0.977 123.627 122.820 -0.284 0.000 1.933 285 A HA -0.207 4.114 4.320 0.002 0.000 0.218 285 A C 2.258 179.479 177.584 -0.605 0.000 1.175 285 A CA 1.514 53.241 52.037 -0.516 0.000 0.628 285 A CB -0.687 17.819 19.000 -0.824 0.000 0.814 285 A HN 0.398 nan 8.150 nan 0.000 0.444 286 L N -0.439 120.551 121.223 -0.388 0.000 2.056 286 L HA 0.042 4.384 4.340 0.002 0.000 0.207 286 L C 2.589 179.531 176.870 0.120 0.000 1.078 286 L CA 2.131 56.970 54.840 -0.001 0.000 0.749 286 L CB -0.724 41.463 42.059 0.213 0.000 0.901 286 L HN 0.298 nan 8.230 nan 0.000 0.433 287 A N -0.330 122.549 122.820 0.098 0.000 1.902 287 A HA -0.196 4.125 4.320 0.002 0.000 0.217 287 A C 2.094 179.699 177.584 0.035 0.000 1.181 287 A CA 1.776 53.851 52.037 0.063 0.000 0.623 287 A CB -0.799 18.262 19.000 0.102 0.000 0.818 287 A HN 0.594 nan 8.150 nan 0.000 0.443 288 N N -1.567 117.173 118.700 0.066 0.000 2.244 288 N HA -0.147 4.595 4.740 0.002 0.000 0.183 288 N C 1.507 177.131 175.510 0.191 0.000 1.016 288 N CA 1.577 54.725 53.050 0.164 0.000 0.866 288 N CB -0.493 38.097 38.487 0.171 0.000 0.980 288 N HN 0.730 nan 8.380 nan 0.000 0.430 289 Y N 1.212 121.540 120.300 0.046 0.000 2.220 289 Y HA 0.053 4.604 4.550 0.002 0.000 0.291 289 Y C 2.112 178.072 175.900 0.101 0.000 1.129 289 Y CA 1.098 59.260 58.100 0.104 0.000 1.161 289 Y CB -0.311 38.230 38.460 0.134 0.000 0.997 289 Y HN -0.082 nan 8.280 nan 0.000 0.522 290 I N 0.437 121.007 120.570 -0.001 0.000 2.361 290 I HA -0.290 3.882 4.170 0.002 0.000 0.251 290 I C 2.531 178.517 176.117 -0.218 0.000 1.133 290 I CA 1.229 62.515 61.300 -0.023 0.000 1.413 290 I CB -0.483 37.611 38.000 0.157 0.000 1.073 290 I HN 0.395 nan 8.210 nan 0.000 0.424 291 A N -0.275 122.376 122.820 -0.282 0.000 1.935 291 A HA -0.082 4.239 4.320 0.002 0.000 0.214 291 A C 1.552 178.736 177.584 -0.667 0.000 1.178 291 A CA 1.051 52.773 52.037 -0.525 0.000 0.640 291 A CB -0.445 18.129 19.000 -0.710 0.000 0.825 291 A HN 0.478 nan 8.150 nan 0.000 0.447 292 Y N 0.472 120.669 120.300 -0.172 0.000 2.555 292 Y HA 0.215 4.767 4.550 0.002 0.000 0.259 292 Y C 0.631 176.419 175.900 -0.187 0.000 1.179 292 Y CA -0.725 57.289 58.100 -0.143 0.000 1.230 292 Y CB -0.025 38.384 38.460 -0.085 0.000 1.146 292 Y HN 0.320 nan 8.280 nan 0.000 0.526 293 R N 0.143 120.496 120.500 -0.246 0.000 2.502 293 R HA 0.000 4.342 4.340 0.002 0.000 0.292 293 R C -0.183 176.045 176.300 -0.119 0.000 0.998 293 R CA 0.353 56.280 56.100 -0.289 0.000 1.056 293 R CB 0.222 30.211 30.300 -0.517 0.000 0.939 293 R HN 0.136 nan 8.270 nan 0.000 0.411 294 D N 1.076 121.453 120.400 -0.039 0.000 2.309 294 D HA -0.155 4.487 4.640 0.002 0.000 0.212 294 D C 0.380 176.673 176.300 -0.011 0.000 0.968 294 D CA 1.412 55.409 54.000 -0.005 0.000 0.882 294 D CB -0.157 40.660 40.800 0.029 0.000 0.918 294 D HN 0.773 nan 8.370 nan 0.000 0.503 295 N N 0.000 118.692 118.700 -0.014 0.000 1.763 295 N HA 0.000 4.741 4.740 0.002 0.000 0.220 295 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 295 N CB 0.000 38.504 38.487 0.028 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667