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 3hyr_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVG NWAGVTVERK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTXXXXXXS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNX LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV XPSDIPLKQR DATA SEQUENCE RWLGLQXLEG DIYSRAYAGE ASQHLDAALA RLRNEXDDPA LHIADARYQC DATA SEQUENCE IAAICDVVS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.724 176.600 0.206 0.000 0.988 2 K CA 0.000 56.355 56.287 0.114 0.000 0.838 2 K CB 0.000 32.597 32.500 0.162 0.000 1.064 3 K N 3.248 123.718 120.400 0.117 0.000 2.183 3 K HA 0.646 4.966 4.320 0.000 0.000 0.274 3 K C -0.837 175.762 176.600 -0.002 0.000 1.009 3 K CA -0.426 55.886 56.287 0.042 0.000 0.888 3 K CB 0.651 33.156 32.500 0.008 0.000 1.078 3 K HN 0.473 nan 8.250 nan 0.000 0.459 4 L N 1.391 122.557 121.223 -0.095 0.000 2.381 4 L HA 0.622 4.962 4.340 0.000 0.000 0.268 4 L C 0.450 177.236 176.870 -0.140 0.000 0.997 4 L CA -1.119 53.621 54.840 -0.167 0.000 0.818 4 L CB 2.762 44.612 42.059 -0.348 0.000 1.310 4 L HN 0.870 nan 8.230 nan 0.000 0.416 5 T N 2.272 116.767 114.554 -0.097 0.000 2.771 5 T HA 0.710 5.060 4.350 0.000 0.000 0.281 5 T C -0.643 174.031 174.700 -0.044 0.000 0.982 5 T CA -0.368 61.703 62.100 -0.048 0.000 0.978 5 T CB 0.534 69.416 68.868 0.023 0.000 0.930 5 T HN 0.371 nan 8.240 nan 0.000 0.447 6 I N 3.478 124.040 120.570 -0.013 0.000 2.465 6 I HA 0.551 4.721 4.170 0.000 0.000 0.291 6 I C 0.835 177.021 176.117 0.115 0.000 1.014 6 I CA -1.180 60.127 61.300 0.012 0.000 1.093 6 I CB 2.109 40.103 38.000 -0.010 0.000 1.267 6 I HN 0.868 nan 8.210 nan 0.000 0.431 7 G N 6.355 115.249 108.800 0.157 0.000 2.367 7 G HA2 0.562 4.523 3.960 0.000 0.000 0.314 7 G HA3 0.562 4.523 3.960 0.000 0.000 0.314 7 G C -0.947 174.026 174.900 0.123 0.000 1.130 7 G CA -0.482 44.732 45.100 0.190 0.000 0.864 7 G HN 0.458 nan 8.290 nan 0.000 0.486 8 L N 2.804 124.091 121.223 0.107 0.000 2.272 8 L HA 0.677 5.017 4.340 0.000 0.000 0.289 8 L C -0.776 176.125 176.870 0.051 0.000 1.032 8 L CA -0.761 54.137 54.840 0.097 0.000 0.810 8 L CB 1.248 43.400 42.059 0.156 0.000 1.205 8 L HN 0.461 nan 8.230 nan 0.000 0.422 9 I N 3.857 124.449 120.570 0.037 0.000 2.607 9 I HA 0.739 4.909 4.170 0.000 0.000 0.290 9 I C -0.566 175.550 176.117 -0.001 0.000 1.129 9 I CA -0.094 61.213 61.300 0.012 0.000 1.042 9 I CB 2.001 40.013 38.000 0.019 0.000 1.242 9 I HN 0.638 nan 8.210 nan 0.000 0.421 10 G N 4.627 113.411 108.800 -0.027 0.000 2.550 10 G HA2 0.258 4.218 3.960 0.000 0.000 0.293 10 G HA3 0.258 4.218 3.960 0.000 0.000 0.293 10 G C -1.621 173.216 174.900 -0.105 0.000 1.402 10 G CA -0.877 44.200 45.100 -0.039 0.000 0.784 10 G HN 0.512 nan 8.290 nan 0.000 0.482 11 N N 1.279 119.898 118.700 -0.134 0.000 2.381 11 N HA 0.303 5.044 4.740 0.000 0.000 0.241 11 N C -2.059 173.262 175.510 -0.315 0.000 1.279 11 N CA -0.758 52.089 53.050 -0.339 0.000 0.896 11 N CB 0.348 38.690 38.487 -0.242 0.000 1.118 11 N HN 0.219 nan 8.380 nan 0.000 0.438 12 P HA 0.060 nan 4.420 nan 0.000 0.272 12 P C -0.152 177.083 177.300 -0.108 0.000 1.254 12 P CA -0.080 62.886 63.100 -0.224 0.000 0.795 12 P CB 0.314 31.900 31.700 -0.190 0.000 1.022 13 N N -2.278 116.398 118.700 -0.040 0.000 2.693 13 N HA -0.146 4.595 4.740 0.000 0.000 0.249 13 N C -0.066 175.447 175.510 0.005 0.000 1.119 13 N CA 1.040 54.091 53.050 0.002 0.000 0.717 13 N CB -2.056 36.455 38.487 0.040 0.000 1.071 13 N HN 0.280 nan 8.380 nan 0.000 0.555 14 S N -1.215 114.477 115.700 -0.013 0.000 2.663 14 S HA 0.422 4.892 4.470 0.000 0.000 0.243 14 S C 1.374 175.976 174.600 0.004 0.000 1.009 14 S CA 0.241 58.440 58.200 -0.001 0.000 0.988 14 S CB 0.818 64.011 63.200 -0.011 0.000 0.896 14 S HN 0.768 nan 8.310 nan 0.000 0.502 15 G N 2.476 111.279 108.800 0.005 0.000 2.148 15 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 15 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 15 G C 0.843 175.755 174.900 0.019 0.000 0.981 15 G CA 0.818 45.926 45.100 0.012 0.000 0.670 15 G HN 0.500 nan 8.290 nan 0.000 0.528 16 K N -0.338 120.070 120.400 0.013 0.000 2.057 16 K HA -0.048 4.272 4.320 0.000 0.000 0.207 16 K C 2.506 179.144 176.600 0.063 0.000 1.049 16 K CA 2.025 58.329 56.287 0.027 0.000 0.931 16 K CB -0.305 32.194 32.500 -0.002 0.000 0.714 16 K HN 0.300 nan 8.250 nan 0.000 0.440 17 T N 0.322 114.900 114.554 0.041 0.000 2.777 17 T HA -0.095 4.255 4.350 0.000 0.000 0.266 17 T C 1.691 176.469 174.700 0.129 0.000 1.040 17 T CA 1.771 63.914 62.100 0.072 0.000 1.141 17 T CB -0.340 68.538 68.868 0.016 0.000 0.868 17 T HN 0.368 nan 8.240 nan 0.000 0.444 18 T N 2.495 117.092 114.554 0.072 0.000 2.684 18 T HA -0.083 4.268 4.350 0.000 0.000 0.267 18 T C 1.856 176.583 174.700 0.046 0.000 1.036 18 T CA 0.980 63.111 62.100 0.053 0.000 1.148 18 T CB -0.464 68.420 68.868 0.027 0.000 0.863 18 T HN 0.127 nan 8.240 nan 0.000 0.436 19 L N 0.560 121.811 121.223 0.048 0.000 2.083 19 L HA 0.087 4.427 4.340 0.000 0.000 0.209 19 L C 1.982 178.865 176.870 0.021 0.000 1.083 19 L CA 1.494 56.343 54.840 0.014 0.000 0.752 19 L CB -0.946 41.121 42.059 0.013 0.000 0.899 19 L HN 0.227 nan 8.230 nan 0.000 0.433 20 F N 0.629 120.557 119.950 -0.037 0.000 2.069 20 F HA -0.292 4.235 4.527 0.000 0.000 0.298 20 F C 2.308 178.093 175.800 -0.026 0.000 1.113 20 F CA 2.139 60.125 58.000 -0.024 0.000 1.214 20 F CB -0.407 38.589 39.000 -0.007 0.000 0.978 20 F HN 0.255 nan 8.300 nan 0.000 0.474 21 N N 0.255 118.995 118.700 0.066 0.000 2.142 21 N HA -0.167 4.573 4.740 0.000 0.000 0.186 21 N C 1.848 177.300 175.510 -0.096 0.000 1.023 21 N CA 1.386 54.429 53.050 -0.011 0.000 0.852 21 N CB -0.625 37.905 38.487 0.071 0.000 0.998 21 N HN 0.505 nan 8.380 nan 0.000 0.424 22 Q N 0.320 120.069 119.800 -0.086 0.000 2.096 22 Q HA -0.032 4.309 4.340 0.000 0.000 0.204 22 Q C 2.093 177.980 176.000 -0.190 0.000 0.982 22 Q CA 0.948 56.684 55.803 -0.112 0.000 0.850 22 Q CB -0.062 28.617 28.738 -0.097 0.000 0.901 22 Q HN 0.353 nan 8.270 nan 0.000 0.422 23 L N -0.317 120.737 121.223 -0.283 0.000 2.131 23 L HA -0.100 4.240 4.340 0.000 0.000 0.206 23 L C 2.447 179.133 176.870 -0.307 0.000 1.087 23 L CA 1.542 56.115 54.840 -0.445 0.000 0.767 23 L CB -0.269 41.407 42.059 -0.638 0.000 0.917 23 L HN 0.403 nan 8.230 nan 0.000 0.441 24 T N -4.435 109.931 114.554 -0.312 0.000 3.014 24 T HA 0.271 4.622 4.350 0.000 0.000 0.250 24 T C 1.390 176.009 174.700 -0.134 0.000 1.060 24 T CA 0.406 62.368 62.100 -0.229 0.000 1.040 24 T CB 0.343 68.925 68.868 -0.476 0.000 0.971 24 T HN 0.412 nan 8.240 nan 0.000 0.497 25 G N 2.242 110.969 108.800 -0.121 0.000 2.672 25 G HA2 -0.402 3.558 3.960 0.000 0.000 0.324 25 G HA3 -0.402 3.558 3.960 0.000 0.000 0.324 25 G C 1.218 176.095 174.900 -0.039 0.000 1.286 25 G CA 1.732 46.795 45.100 -0.061 0.000 1.004 25 G HN 1.356 nan 8.290 nan 0.000 0.548 26 S N -0.114 115.574 115.700 -0.020 0.000 2.593 26 S HA 0.226 4.697 4.470 0.000 0.000 0.217 26 S C 1.289 175.888 174.600 -0.003 0.000 0.966 26 S CA 0.900 59.097 58.200 -0.005 0.000 0.914 26 S CB 0.215 63.414 63.200 -0.001 0.000 0.776 26 S HN 0.628 nan 8.310 nan 0.000 0.523 27 R N 2.738 123.228 120.500 -0.015 0.000 4.138 27 R HA 0.259 4.600 4.340 0.000 0.000 0.206 27 R C -0.219 176.076 176.300 -0.008 0.000 1.667 27 R CA -0.006 56.088 56.100 -0.010 0.000 1.481 27 R CB -0.128 30.166 30.300 -0.010 0.000 1.388 27 R HN 0.687 nan 8.270 nan 0.000 0.776 28 Q N 0.070 119.883 119.800 0.022 0.000 2.377 28 Q HA 0.487 4.827 4.340 0.000 0.000 0.279 28 Q C -0.948 175.090 176.000 0.064 0.000 1.049 28 Q CA -1.158 54.688 55.803 0.072 0.000 0.825 28 Q CB 2.293 31.124 28.738 0.154 0.000 1.401 28 Q HN 0.085 nan 8.270 nan 0.000 0.404 29 R N 0.977 121.514 120.500 0.061 0.000 2.562 29 R HA 0.583 4.923 4.340 0.000 0.000 0.298 29 R C -1.087 175.213 176.300 -0.001 0.000 0.961 29 R CA -0.905 55.206 56.100 0.018 0.000 0.881 29 R CB 2.455 32.751 30.300 -0.007 0.000 1.159 29 R HN 0.465 nan 8.270 nan 0.000 0.450 30 V N 2.835 122.738 119.914 -0.018 0.000 2.383 30 V HA 0.473 4.593 4.120 0.000 0.000 0.275 30 V C 0.674 176.723 176.094 -0.075 0.000 1.036 30 V CA -0.073 62.197 62.300 -0.049 0.000 0.889 30 V CB 1.312 33.116 31.823 -0.031 0.000 0.985 30 V HN 1.022 nan 8.190 nan 0.000 0.459 31 G N 4.210 112.933 108.800 -0.129 0.000 3.257 31 G HA2 0.586 4.546 3.960 0.000 0.000 0.205 31 G HA3 0.586 4.546 3.960 0.000 0.000 0.205 31 G C -0.918 173.883 174.900 -0.165 0.000 1.234 31 G CA -0.629 44.383 45.100 -0.147 0.000 0.918 31 G HN 0.803 nan 8.290 nan 0.000 0.602 32 N N -1.972 116.611 118.700 -0.195 0.000 2.371 32 N HA 0.303 5.044 4.740 0.000 0.000 0.280 32 N C -1.706 173.714 175.510 -0.150 0.000 1.084 32 N CA -0.733 52.237 53.050 -0.133 0.000 0.892 32 N CB 1.369 39.836 38.487 -0.034 0.000 1.653 32 N HN 0.510 nan 8.380 nan 0.000 0.480 33 W N 2.789 124.077 121.300 -0.021 0.000 2.251 33 W HA 0.429 5.089 4.660 0.000 0.000 0.327 33 W C 0.864 177.378 176.519 -0.008 0.000 1.361 33 W CA -0.392 56.946 57.345 -0.013 0.000 1.234 33 W CB 0.582 30.032 29.460 -0.018 0.000 1.212 33 W HN 0.657 nan 8.180 nan 0.000 0.557 34 A N 3.778 126.755 122.820 0.263 0.000 2.573 34 A HA 0.337 4.658 4.320 0.000 0.000 0.250 34 A C 1.464 179.113 177.584 0.107 0.000 1.049 34 A CA 1.134 53.255 52.037 0.141 0.000 0.767 34 A CB -0.711 18.369 19.000 0.134 0.000 0.965 34 A HN 1.646 nan 8.150 nan 0.000 0.514 35 G N 0.749 109.590 108.800 0.068 0.000 2.184 35 G HA2 -0.136 3.825 3.960 0.000 0.000 0.264 35 G HA3 -0.136 3.825 3.960 0.000 0.000 0.264 35 G C 0.463 175.389 174.900 0.044 0.000 0.975 35 G CA 1.004 46.130 45.100 0.043 0.000 0.642 35 G HN 2.218 nan 8.290 nan 0.000 0.536 36 V N -3.236 116.722 119.914 0.073 0.000 3.181 36 V HA 0.917 5.038 4.120 0.000 0.000 0.314 36 V C 1.167 177.308 176.094 0.078 0.000 1.173 36 V CA 0.467 62.807 62.300 0.066 0.000 1.052 36 V CB 1.333 33.193 31.823 0.062 0.000 1.123 36 V HN 0.831 nan 8.190 nan 0.000 0.454 37 T N -2.446 112.147 114.554 0.065 0.000 3.145 37 T HA 0.271 4.621 4.350 0.000 0.000 0.255 37 T C 0.292 175.040 174.700 0.080 0.000 1.039 37 T CA -0.055 62.080 62.100 0.058 0.000 0.928 37 T CB -0.270 68.619 68.868 0.035 0.000 1.029 37 T HN 0.553 nan 8.240 nan 0.000 0.554 38 V N 2.565 122.557 119.914 0.130 0.000 2.572 38 V HA 0.181 4.301 4.120 0.000 0.000 0.291 38 V C 0.702 176.941 176.094 0.242 0.000 1.039 38 V CA -0.787 61.622 62.300 0.182 0.000 1.055 38 V CB 0.569 32.500 31.823 0.181 0.000 0.969 38 V HN 0.602 nan 8.190 nan 0.000 0.482 39 E N 5.225 125.509 120.200 0.141 0.000 2.415 39 E HA 0.104 4.454 4.350 0.000 0.000 0.263 39 E C 0.110 176.725 176.600 0.025 0.000 0.995 39 E CA -0.355 56.071 56.400 0.044 0.000 0.915 39 E CB 0.498 30.202 29.700 0.007 0.000 0.951 39 E HN 0.612 nan 8.360 nan 0.000 0.449 40 R N 4.510 124.843 120.500 -0.277 0.000 2.320 40 R HA 0.227 4.568 4.340 0.000 0.000 0.319 40 R C -0.895 175.184 176.300 -0.369 0.000 0.969 40 R CA -0.635 55.108 56.100 -0.596 0.000 0.857 40 R CB 0.663 30.098 30.300 -1.441 0.000 1.160 40 R HN 0.430 nan 8.270 nan 0.000 0.491 41 K N 2.944 123.172 120.400 -0.287 0.000 2.201 41 K HA 0.218 4.538 4.320 0.000 0.000 0.278 41 K C -0.515 176.009 176.600 -0.127 0.000 1.027 41 K CA -0.314 55.837 56.287 -0.226 0.000 0.909 41 K CB 1.627 33.867 32.500 -0.432 0.000 1.062 41 K HN 0.509 nan 8.250 nan 0.000 0.465 42 E N 0.497 120.732 120.200 0.058 0.000 2.312 42 E HA 0.581 4.931 4.350 0.000 0.000 0.267 42 E C -0.646 176.120 176.600 0.278 0.000 0.894 42 E CA -0.936 55.558 56.400 0.158 0.000 0.773 42 E CB 2.291 31.997 29.700 0.009 0.000 1.241 42 E HN 0.736 nan 8.360 nan 0.000 0.432 43 G N 0.937 109.856 108.800 0.200 0.000 2.684 43 G HA2 0.389 4.349 3.960 0.000 0.000 0.290 43 G HA3 0.389 4.349 3.960 0.000 0.000 0.290 43 G C -1.547 173.349 174.900 -0.007 0.000 1.425 43 G CA -0.492 44.628 45.100 0.033 0.000 0.822 43 G HN 0.216 nan 8.290 nan 0.000 0.482 44 Q N -0.250 119.537 119.800 -0.022 0.000 2.337 44 Q HA 0.599 4.939 4.340 0.000 0.000 0.270 44 Q C -1.368 174.667 176.000 0.057 0.000 1.043 44 Q CA -0.571 55.214 55.803 -0.030 0.000 0.794 44 Q CB 2.625 31.345 28.738 -0.031 0.000 1.281 44 Q HN 0.677 nan 8.270 nan 0.000 0.446 45 F N -1.120 118.786 119.950 -0.074 0.000 2.664 45 F HA 0.806 5.333 4.527 0.000 0.000 0.317 45 F C -0.570 175.214 175.800 -0.026 0.000 1.108 45 F CA -1.076 56.888 58.000 -0.061 0.000 0.957 45 F CB 1.342 40.293 39.000 -0.082 0.000 1.365 45 F HN 0.359 nan 8.300 nan 0.000 0.475 46 S N 0.050 115.833 115.700 0.137 0.000 2.568 46 S HA 0.891 5.362 4.470 0.000 0.000 0.302 46 S C -0.831 173.890 174.600 0.202 0.000 1.082 46 S CA -0.353 57.874 58.200 0.045 0.000 1.009 46 S CB 1.838 65.053 63.200 0.024 0.000 1.069 46 S HN 0.886 nan 8.310 nan 0.000 0.500 47 T N 0.869 115.501 114.554 0.130 0.000 2.735 47 T HA 0.403 4.753 4.350 0.000 0.000 0.262 47 T C 1.267 176.016 174.700 0.082 0.000 0.955 47 T CA -0.527 61.671 62.100 0.164 0.000 1.022 47 T CB 0.227 69.227 68.868 0.221 0.000 1.455 47 T HN 0.658 nan 8.240 nan 0.000 0.583 48 T N 1.517 116.110 114.554 0.064 0.000 2.821 48 T HA -0.058 4.292 4.350 0.000 0.000 0.267 48 T C 0.763 175.442 174.700 -0.036 0.000 1.046 48 T CA 1.242 63.353 62.100 0.017 0.000 1.139 48 T CB -0.243 68.636 68.868 0.018 0.000 0.871 48 T HN 0.485 nan 8.240 nan 0.000 0.454 49 D N -0.460 119.888 120.400 -0.087 0.000 2.407 49 D HA 0.180 4.820 4.640 0.000 0.000 0.208 49 D C 0.142 176.181 176.300 -0.434 0.000 1.083 49 D CA 0.160 53.991 54.000 -0.283 0.000 0.844 49 D CB 0.393 40.940 40.800 -0.422 0.000 0.967 49 D HN 0.462 nan 8.370 nan 0.000 0.506 50 H N -0.533 118.537 119.070 -0.001 0.000 2.895 50 H HA 0.418 4.974 4.556 0.000 0.000 0.373 50 H C -0.980 174.297 175.328 -0.086 0.000 1.174 50 H CA -0.897 55.130 56.048 -0.036 0.000 1.144 50 H CB 1.811 31.551 29.762 -0.037 0.000 1.793 50 H HN -0.302 nan 8.280 nan 0.000 0.551 51 Q N 1.861 121.686 119.800 0.042 0.000 2.347 51 Q HA 0.435 4.775 4.340 0.000 0.000 0.262 51 Q C -1.724 174.172 176.000 -0.173 0.000 0.980 51 Q CA -0.687 55.069 55.803 -0.078 0.000 0.867 51 Q CB 1.167 29.877 28.738 -0.047 0.000 1.242 51 Q HN 0.464 nan 8.270 nan 0.000 0.453 52 V N 4.106 123.782 119.914 -0.396 0.000 2.398 52 V HA 0.480 4.600 4.120 0.000 0.000 0.286 52 V C -0.226 175.625 176.094 -0.404 0.000 1.026 52 V CA -0.615 61.364 62.300 -0.535 0.000 0.868 52 V CB 1.906 33.040 31.823 -1.149 0.000 0.982 52 V HN 0.845 nan 8.190 nan 0.000 0.443 53 T N 6.545 120.968 114.554 -0.217 0.000 2.733 53 T HA 0.474 4.824 4.350 0.000 0.000 0.294 53 T C -0.469 174.207 174.700 -0.040 0.000 0.956 53 T CA -0.102 61.938 62.100 -0.101 0.000 0.987 53 T CB 0.714 69.553 68.868 -0.047 0.000 0.920 53 T HN 0.364 nan 8.240 nan 0.000 0.470 54 L N 5.998 127.242 121.223 0.035 0.000 2.272 54 L HA 0.577 4.917 4.340 0.000 0.000 0.289 54 L C -0.781 176.232 176.870 0.238 0.000 1.032 54 L CA -0.411 54.526 54.840 0.162 0.000 0.810 54 L CB 1.125 43.329 42.059 0.241 0.000 1.205 54 L HN 0.384 nan 8.230 nan 0.000 0.422 55 V N 4.185 124.195 119.914 0.159 0.000 2.328 55 V HA 0.273 4.393 4.120 0.000 0.000 0.278 55 V C -0.362 175.740 176.094 0.012 0.000 1.021 55 V CA -0.785 61.534 62.300 0.031 0.000 0.838 55 V CB 1.185 32.910 31.823 -0.164 0.000 0.999 55 V HN 0.679 nan 8.190 nan 0.000 0.447 56 D N 4.791 125.143 120.400 -0.080 0.000 2.371 56 D HA 0.296 4.936 4.640 0.000 0.000 0.256 56 D C -0.232 176.033 176.300 -0.058 0.000 1.193 56 D CA 0.221 54.098 54.000 -0.205 0.000 0.881 56 D CB 0.615 40.978 40.800 -0.728 0.000 1.143 56 D HN 0.416 nan 8.370 nan 0.000 0.473 57 L N 5.291 126.504 121.223 -0.017 0.000 2.334 57 L HA 0.433 4.773 4.340 0.000 0.000 0.277 57 L C -1.888 174.964 176.870 -0.030 0.000 1.075 57 L CA -2.165 52.683 54.840 0.014 0.000 0.804 57 L CB 1.191 43.235 42.059 -0.025 0.000 1.174 57 L HN 0.295 nan 8.230 nan 0.000 0.438 58 P HA -0.013 nan 4.420 nan 0.000 0.265 58 P C 0.128 177.375 177.300 -0.089 0.000 1.193 58 P CA -0.091 62.966 63.100 -0.071 0.000 0.765 58 P CB 0.390 32.023 31.700 -0.112 0.000 0.823 59 G N 2.093 110.836 108.800 -0.095 0.000 2.287 59 G HA2 0.315 4.275 3.960 0.000 0.000 0.235 59 G HA3 0.315 4.275 3.960 0.000 0.000 0.235 59 G C -0.235 174.567 174.900 -0.164 0.000 1.258 59 G CA 0.372 45.389 45.100 -0.139 0.000 0.884 59 G HN 0.589 nan 8.290 nan 0.000 0.518 60 T N 0.913 115.342 114.554 -0.209 0.000 2.942 60 T HA 0.377 4.728 4.350 0.000 0.000 0.327 60 T C 0.134 174.708 174.700 -0.211 0.000 1.360 60 T CA -0.625 61.375 62.100 -0.167 0.000 1.055 60 T CB 0.930 69.773 68.868 -0.041 0.000 1.261 60 T HN 0.389 nan 8.240 nan 0.000 0.485 61 Y N 1.692 122.025 120.300 0.056 0.000 2.510 61 Y HA 0.522 5.072 4.550 0.000 0.000 0.273 61 Y C 1.429 177.419 175.900 0.151 0.000 1.119 61 Y CA -0.076 58.072 58.100 0.079 0.000 1.286 61 Y CB 0.814 39.298 38.460 0.041 0.000 1.061 61 Y HN 0.508 nan 8.280 nan 0.000 0.542 62 S N -1.181 114.685 115.700 0.277 0.000 2.543 62 S HA 0.332 4.802 4.470 0.000 0.000 0.274 62 S C -0.089 174.648 174.600 0.228 0.000 1.149 62 S CA -0.663 57.727 58.200 0.317 0.000 0.866 62 S CB 0.458 63.852 63.200 0.325 0.000 1.111 62 S HN 0.157 nan 8.310 nan 0.000 0.457 63 L N 1.923 123.296 121.223 0.249 0.000 2.341 63 L HA 0.136 4.477 4.340 0.000 0.000 0.214 63 L C 1.312 178.333 176.870 0.251 0.000 1.115 63 L CA 0.589 55.560 54.840 0.218 0.000 0.820 63 L CB -0.395 41.792 42.059 0.213 0.000 0.944 63 L HN 0.576 nan 8.230 nan 0.000 0.452 72 L N 1.138 122.353 121.223 -0.013 0.000 2.012 72 L HA -0.116 4.224 4.340 0.000 0.000 0.210 72 L C 2.023 178.850 176.870 -0.071 0.000 1.073 72 L CA 2.178 56.996 54.840 -0.036 0.000 0.748 72 L CB -0.751 41.289 42.059 -0.033 0.000 0.891 72 L HN 0.794 nan 8.230 nan 0.000 0.431 73 D N -0.210 120.151 120.400 -0.065 0.000 2.137 73 D HA -0.309 4.331 4.640 0.000 0.000 0.189 73 D C 1.819 178.058 176.300 -0.102 0.000 0.998 73 D CA 1.910 55.851 54.000 -0.099 0.000 0.839 73 D CB -0.341 40.422 40.800 -0.061 0.000 0.962 73 D HN 0.441 nan 8.370 nan 0.000 0.446 74 E N 0.775 120.951 120.200 -0.040 0.000 2.136 74 E HA -0.305 4.045 4.350 0.000 0.000 0.202 74 E C 1.950 178.542 176.600 -0.013 0.000 1.019 74 E CA 1.764 58.160 56.400 -0.008 0.000 0.819 74 E CB -0.144 29.582 29.700 0.043 0.000 0.739 74 E HN 0.371 nan 8.360 nan 0.000 0.458 75 Q N -0.049 119.740 119.800 -0.018 0.000 2.167 75 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 75 Q C 2.370 178.352 176.000 -0.030 0.000 0.970 75 Q CA 1.444 57.255 55.803 0.013 0.000 0.855 75 Q CB -0.076 28.669 28.738 0.011 0.000 0.911 75 Q HN 0.429 nan 8.270 nan 0.000 0.438 76 I N 0.829 121.289 120.570 -0.182 0.000 2.113 76 I HA -0.303 3.867 4.170 0.000 0.000 0.238 76 I C 2.470 178.392 176.117 -0.325 0.000 1.070 76 I CA 1.076 62.133 61.300 -0.406 0.000 1.332 76 I CB -0.493 37.007 38.000 -0.834 0.000 1.044 76 I HN 0.167 nan 8.210 nan 0.000 0.402 77 A N -0.326 122.342 122.820 -0.254 0.000 1.915 77 A HA -0.373 3.947 4.320 0.000 0.000 0.220 77 A C 2.528 180.113 177.584 0.002 0.000 1.198 77 A CA 2.462 54.434 52.037 -0.109 0.000 0.647 77 A CB -1.598 17.360 19.000 -0.069 0.000 0.825 77 A HN 0.658 nan 8.150 nan 0.000 0.456 78 C N -1.788 117.521 119.300 0.015 0.000 2.466 78 C HA -0.073 4.387 4.460 0.000 0.000 0.278 78 C C 2.620 177.628 174.990 0.031 0.000 1.288 78 C CA 1.276 60.312 59.018 0.029 0.000 1.722 78 C CB -1.376 26.415 27.740 0.083 0.000 2.017 78 C HN 0.738 nan 8.230 nan 0.000 0.488 79 H N -1.622 117.472 119.070 0.040 0.000 2.353 79 H HA -0.177 4.380 4.556 0.000 0.000 0.300 79 H C 2.058 177.436 175.328 0.084 0.000 1.090 79 H CA 2.426 58.549 56.048 0.124 0.000 1.327 79 H CB -0.588 29.271 29.762 0.163 0.000 1.383 79 H HN 0.702 nan 8.280 nan 0.000 0.508 80 Y N 1.194 121.526 120.300 0.054 0.000 2.163 80 Y HA -0.188 4.363 4.550 0.000 0.000 0.288 80 Y C 2.614 178.501 175.900 -0.022 0.000 1.136 80 Y CA 1.373 59.510 58.100 0.061 0.000 1.147 80 Y CB -0.385 38.138 38.460 0.104 0.000 0.987 80 Y HN 0.090 nan 8.280 nan 0.000 0.509 81 I N -0.230 120.338 120.570 -0.003 0.000 2.236 81 I HA -0.298 3.872 4.170 0.000 0.000 0.249 81 I C 2.055 178.022 176.117 -0.249 0.000 1.102 81 I CA 1.481 62.705 61.300 -0.127 0.000 1.365 81 I CB -1.204 36.725 38.000 -0.117 0.000 1.051 81 I HN 0.338 nan 8.210 nan 0.000 0.420 82 L N -0.319 120.737 121.223 -0.278 0.000 2.477 82 L HA 0.101 4.441 4.340 0.000 0.000 0.220 82 L C 2.499 179.197 176.870 -0.286 0.000 1.106 82 L CA 0.964 55.606 54.840 -0.330 0.000 0.851 82 L CB -0.422 41.333 42.059 -0.508 0.000 0.994 82 L HN 0.057 nan 8.230 nan 0.000 0.462 83 S N -0.531 114.986 115.700 -0.305 0.000 2.447 83 S HA -0.007 4.463 4.470 0.000 0.000 0.233 83 S C 1.707 176.182 174.600 -0.210 0.000 1.006 83 S CA 0.994 59.049 58.200 -0.241 0.000 0.957 83 S CB -0.317 62.759 63.200 -0.207 0.000 0.773 83 S HN 0.653 nan 8.310 nan 0.000 0.507 84 G N 0.982 109.624 108.800 -0.263 0.000 2.184 84 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 84 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 84 G C 0.518 175.300 174.900 -0.197 0.000 0.975 84 G CA 0.967 45.945 45.100 -0.204 0.000 0.642 84 G HN 0.620 nan 8.290 nan 0.000 0.536 85 D N 0.748 120.989 120.400 -0.265 0.000 2.172 85 D HA 0.163 4.804 4.640 0.000 0.000 0.196 85 D C 1.771 177.991 176.300 -0.133 0.000 0.999 85 D CA 1.919 55.808 54.000 -0.186 0.000 0.856 85 D CB -0.280 40.418 40.800 -0.171 0.000 0.934 85 D HN 1.136 nan 8.370 nan 0.000 0.453 86 A N 0.020 122.717 122.820 -0.205 0.000 2.401 86 A HA 0.161 4.481 4.320 0.000 0.000 0.259 86 A C 0.865 178.406 177.584 -0.072 0.000 1.103 86 A CA -0.285 51.717 52.037 -0.058 0.000 0.789 86 A CB 0.545 19.561 19.000 0.027 0.000 1.035 86 A HN 0.196 nan 8.150 nan 0.000 0.491 87 D N 0.090 120.447 120.400 -0.072 0.000 2.194 87 D HA 0.068 4.708 4.640 0.000 0.000 0.204 87 D C 0.175 176.399 176.300 -0.126 0.000 0.964 87 D CA 1.310 55.264 54.000 -0.076 0.000 0.846 87 D CB 0.114 40.851 40.800 -0.104 0.000 0.962 87 D HN 0.405 nan 8.370 nan 0.000 0.490 88 L N -0.259 120.852 121.223 -0.186 0.000 2.582 88 L HA 0.363 4.704 4.340 0.000 0.000 0.257 88 L C -2.126 174.680 176.870 -0.106 0.000 0.974 88 L CA -0.688 54.015 54.840 -0.229 0.000 0.851 88 L CB 1.951 43.663 42.059 -0.578 0.000 1.424 88 L HN -0.267 nan 8.230 nan 0.000 0.412 89 L N 3.962 125.148 121.223 -0.061 0.000 2.334 89 L HA 0.600 4.940 4.340 0.000 0.000 0.276 89 L C -0.757 176.108 176.870 -0.007 0.000 1.014 89 L CA -0.668 54.168 54.840 -0.008 0.000 0.815 89 L CB 1.958 44.019 42.059 0.004 0.000 1.268 89 L HN 0.517 nan 8.230 nan 0.000 0.428 90 I N 2.347 122.930 120.570 0.022 0.000 2.321 90 I HA 0.205 4.375 4.170 0.000 0.000 0.291 90 I C -0.304 175.830 176.117 0.028 0.000 0.998 90 I CA -0.274 61.041 61.300 0.026 0.000 1.227 90 I CB 1.441 39.467 38.000 0.044 0.000 1.368 90 I HN 0.509 nan 8.210 nan 0.000 0.466 91 N N 6.449 125.160 118.700 0.018 0.000 2.485 91 N HA 0.195 4.935 4.740 0.000 0.000 0.243 91 N C -1.090 174.429 175.510 0.016 0.000 0.987 91 N CA -0.289 52.769 53.050 0.015 0.000 0.940 91 N CB 1.467 39.958 38.487 0.008 0.000 1.122 91 N HN 0.321 nan 8.380 nan 0.000 0.509 92 V N 5.281 125.205 119.914 0.016 0.000 2.408 92 V HA 0.367 4.487 4.120 0.000 0.000 0.267 92 V C -0.607 175.495 176.094 0.013 0.000 1.047 92 V CA -0.247 62.061 62.300 0.014 0.000 0.937 92 V CB 0.631 32.463 31.823 0.016 0.000 0.999 92 V HN 0.397 nan 8.190 nan 0.000 0.472 93 V N 6.205 126.129 119.914 0.017 0.000 2.417 93 V HA 0.346 4.466 4.120 0.000 0.000 0.291 93 V C -0.113 175.996 176.094 0.025 0.000 1.024 93 V CA -0.789 61.526 62.300 0.025 0.000 0.861 93 V CB 1.928 33.767 31.823 0.027 0.000 0.985 93 V HN 0.921 nan 8.190 nan 0.000 0.436 94 D N 4.142 124.562 120.400 0.033 0.000 2.344 94 D HA 0.259 4.899 4.640 0.000 0.000 0.253 94 D C 1.049 177.369 176.300 0.034 0.000 1.255 94 D CA 0.275 54.295 54.000 0.033 0.000 0.894 94 D CB 1.662 42.487 40.800 0.041 0.000 1.067 94 D HN 0.620 nan 8.370 nan 0.000 0.492 95 A N 3.137 125.973 122.820 0.026 0.000 2.070 95 A HA -0.150 4.170 4.320 0.000 0.000 0.220 95 A C 1.980 179.579 177.584 0.025 0.000 1.159 95 A CA 1.587 53.638 52.037 0.023 0.000 0.656 95 A CB -0.363 18.647 19.000 0.017 0.000 0.800 95 A HN 0.577 nan 8.150 nan 0.000 0.453 96 S N -1.064 114.652 115.700 0.027 0.000 2.593 96 S HA 0.092 4.562 4.470 0.000 0.000 0.217 96 S C 0.486 175.107 174.600 0.035 0.000 0.966 96 S CA 0.171 58.387 58.200 0.027 0.000 0.914 96 S CB -0.184 63.030 63.200 0.024 0.000 0.776 96 S HN 0.519 nan 8.310 nan 0.000 0.523 97 N N 0.857 119.582 118.700 0.043 0.000 2.628 97 N HA 0.200 4.940 4.740 0.000 0.000 0.299 97 N C 0.152 175.700 175.510 0.063 0.000 1.834 97 N CA -0.108 52.975 53.050 0.055 0.000 0.871 97 N CB 1.116 39.644 38.487 0.068 0.000 1.377 97 N HN 0.170 nan 8.380 nan 0.000 0.493 98 L N 1.450 122.704 121.223 0.051 0.000 1.989 98 L HA -0.108 4.232 4.340 0.000 0.000 0.211 98 L C 2.285 179.194 176.870 0.066 0.000 1.071 98 L CA 2.129 56.999 54.840 0.050 0.000 0.749 98 L CB -0.284 41.796 42.059 0.035 0.000 0.890 98 L HN 0.325 nan 8.230 nan 0.000 0.431 99 E N -0.806 119.434 120.200 0.066 0.000 2.051 99 E HA -0.293 4.058 4.350 0.000 0.000 0.192 99 E C 2.456 179.129 176.600 0.122 0.000 0.991 99 E CA 1.277 57.726 56.400 0.081 0.000 0.799 99 E CB -0.197 29.547 29.700 0.073 0.000 0.748 99 E HN 0.438 nan 8.360 nan 0.000 0.449 100 R N 0.361 120.929 120.500 0.114 0.000 2.096 100 R HA -0.103 4.237 4.340 0.000 0.000 0.235 100 R C 1.934 178.349 176.300 0.191 0.000 1.127 100 R CA 1.688 57.869 56.100 0.134 0.000 0.968 100 R CB -0.157 30.203 30.300 0.099 0.000 0.861 100 R HN 0.243 nan 8.270 nan 0.000 0.440 101 N N 0.285 119.080 118.700 0.158 0.000 2.331 101 N HA -0.103 4.637 4.740 0.000 0.000 0.180 101 N C 1.625 177.222 175.510 0.145 0.000 1.019 101 N CA 0.826 53.966 53.050 0.150 0.000 0.881 101 N CB 0.066 38.612 38.487 0.098 0.000 0.972 101 N HN 0.279 nan 8.380 nan 0.000 0.435 102 L N -0.011 121.293 121.223 0.135 0.000 2.465 102 L HA -0.104 4.236 4.340 0.000 0.000 0.224 102 L C 2.034 178.977 176.870 0.122 0.000 1.145 102 L CA 0.344 55.245 54.840 0.102 0.000 0.834 102 L CB -0.316 41.785 42.059 0.069 0.000 0.944 102 L HN 0.189 nan 8.230 nan 0.000 0.451 103 Y N 0.443 120.796 120.300 0.087 0.000 2.181 103 Y HA -0.310 4.240 4.550 0.000 0.000 0.288 103 Y C 2.338 178.305 175.900 0.112 0.000 1.146 103 Y CA 1.685 59.849 58.100 0.107 0.000 1.164 103 Y CB 0.077 38.611 38.460 0.122 0.000 0.982 103 Y HN 0.110 nan 8.280 nan 0.000 0.515 104 L N -0.432 120.936 121.223 0.242 0.000 2.046 104 L HA -0.170 4.170 4.340 0.000 0.000 0.208 104 L C 2.157 179.045 176.870 0.030 0.000 1.077 104 L CA 2.534 57.456 54.840 0.136 0.000 0.747 104 L CB -1.174 40.963 42.059 0.130 0.000 0.896 104 L HN 0.220 nan 8.230 nan 0.000 0.432 105 T N -0.144 114.425 114.554 0.026 0.000 2.746 105 T HA -0.197 4.153 4.350 0.000 0.000 0.267 105 T C 1.830 176.507 174.700 -0.039 0.000 1.039 105 T CA 1.631 63.727 62.100 -0.006 0.000 1.142 105 T CB -0.472 68.401 68.868 0.009 0.000 0.866 105 T HN 0.280 nan 8.240 nan 0.000 0.444 106 L N 1.255 122.444 121.223 -0.056 0.000 2.046 106 L HA -0.117 4.223 4.340 0.000 0.000 0.208 106 L C 2.485 179.316 176.870 -0.065 0.000 1.077 106 L CA 1.718 56.515 54.840 -0.072 0.000 0.747 106 L CB -0.694 41.293 42.059 -0.120 0.000 0.896 106 L HN 0.289 nan 8.230 nan 0.000 0.432 107 Q N -0.902 118.853 119.800 -0.076 0.000 2.079 107 Q HA -0.187 4.154 4.340 0.000 0.000 0.200 107 Q C 2.262 178.089 176.000 -0.289 0.000 0.974 107 Q CA 1.760 57.523 55.803 -0.067 0.000 0.840 107 Q CB -0.357 28.417 28.738 0.061 0.000 0.898 107 Q HN 0.511 nan 8.270 nan 0.000 0.430 108 L N 0.514 121.615 121.223 -0.202 0.000 1.990 108 L HA -0.250 4.090 4.340 0.000 0.000 0.213 108 L C 2.398 179.153 176.870 -0.192 0.000 1.072 108 L CA 1.270 55.985 54.840 -0.210 0.000 0.755 108 L CB -0.710 41.281 42.059 -0.114 0.000 0.889 108 L HN 0.252 nan 8.230 nan 0.000 0.432 109 L N -0.683 120.466 121.223 -0.122 0.000 2.093 109 L HA -0.174 4.166 4.340 0.000 0.000 0.208 109 L C 2.527 179.345 176.870 -0.088 0.000 1.085 109 L CA 1.135 55.925 54.840 -0.083 0.000 0.755 109 L CB -0.536 41.497 42.059 -0.044 0.000 0.904 109 L HN 0.289 nan 8.230 nan 0.000 0.435 110 E N 0.298 120.437 120.200 -0.102 0.000 2.106 110 E HA -0.178 4.172 4.350 0.000 0.000 0.192 110 E C 2.318 178.810 176.600 -0.181 0.000 0.984 110 E CA 0.885 57.257 56.400 -0.046 0.000 0.806 110 E CB -0.076 29.703 29.700 0.131 0.000 0.750 110 E HN 0.459 nan 8.360 nan 0.000 0.458 111 L N -0.335 120.625 121.223 -0.439 0.000 2.362 111 L HA -0.059 4.282 4.340 0.000 0.000 0.219 111 L C 1.478 178.211 176.870 -0.227 0.000 1.134 111 L CA 0.724 55.289 54.840 -0.458 0.000 0.807 111 L CB -0.260 41.421 42.059 -0.631 0.000 0.927 111 L HN 0.361 nan 8.230 nan 0.000 0.447 112 G N 0.522 109.227 108.800 -0.159 0.000 2.143 112 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 112 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 112 G C 0.206 175.058 174.900 -0.080 0.000 0.991 112 G CA -0.105 44.942 45.100 -0.089 0.000 0.689 112 G HN 0.305 nan 8.290 nan 0.000 0.522 113 I N 1.448 121.954 120.570 -0.107 0.000 2.441 113 I HA 0.232 4.402 4.170 0.000 0.000 0.287 113 I C -1.652 174.444 176.117 -0.036 0.000 1.049 113 I CA -2.224 59.028 61.300 -0.081 0.000 1.381 113 I CB 0.923 38.853 38.000 -0.116 0.000 1.409 113 I HN -0.139 nan 8.210 nan 0.000 0.523 114 P HA -0.058 nan 4.420 nan 0.000 0.261 114 P C -0.951 176.362 177.300 0.021 0.000 1.173 114 P CA 0.167 63.305 63.100 0.063 0.000 0.760 114 P CB 0.321 32.125 31.700 0.173 0.000 0.783 115 C N 4.310 123.629 119.300 0.032 0.000 2.797 115 C HA 0.628 5.088 4.460 0.000 0.000 0.306 115 C C -0.261 174.745 174.990 0.026 0.000 1.207 115 C CA -0.286 58.738 59.018 0.010 0.000 1.507 115 C CB 1.037 28.774 27.740 -0.005 0.000 2.028 115 C HN 0.469 nan 8.230 nan 0.000 0.475 116 I N 2.536 123.116 120.570 0.016 0.000 2.512 116 I HA 0.336 4.506 4.170 0.000 0.000 0.287 116 I C -0.622 175.505 176.117 0.017 0.000 1.069 116 I CA -0.390 60.925 61.300 0.025 0.000 1.056 116 I CB 1.782 39.801 38.000 0.031 0.000 1.229 116 I HN 0.260 nan 8.210 nan 0.000 0.429 117 V N 5.658 125.582 119.914 0.016 0.000 2.432 117 V HA 0.457 4.578 4.120 0.000 0.000 0.271 117 V C 0.568 176.671 176.094 0.014 0.000 1.046 117 V CA -0.388 61.921 62.300 0.014 0.000 0.945 117 V CB 1.251 33.082 31.823 0.013 0.000 0.992 117 V HN 0.793 nan 8.190 nan 0.000 0.471 118 A N 6.782 129.609 122.820 0.012 0.000 2.341 118 A HA 0.565 4.885 4.320 0.000 0.000 0.326 118 A C -0.299 177.290 177.584 0.008 0.000 1.402 118 A CA -0.413 51.629 52.037 0.007 0.000 0.957 118 A CB 0.045 19.047 19.000 0.003 0.000 1.151 118 A HN 0.831 nan 8.150 nan 0.000 0.533 119 L N 3.168 124.396 121.223 0.008 0.000 2.385 119 L HA 0.129 4.469 4.340 0.000 0.000 0.281 119 L C 0.194 177.069 176.870 0.008 0.000 1.106 119 L CA -0.219 54.627 54.840 0.010 0.000 0.856 119 L CB 0.333 42.398 42.059 0.010 0.000 1.186 119 L HN 0.771 nan 8.230 nan 0.000 0.453 123 D N 0.652 121.056 120.400 0.006 0.000 2.178 123 D HA 0.003 4.643 4.640 0.000 0.000 0.202 123 D C 2.118 178.422 176.300 0.007 0.000 0.974 123 D CA 1.235 55.239 54.000 0.006 0.000 0.841 123 D CB 0.524 41.326 40.800 0.004 0.000 0.953 123 D HN 0.305 nan 8.370 nan 0.000 0.478 124 I N 1.320 121.895 120.570 0.009 0.000 2.286 124 I HA -0.160 4.010 4.170 0.000 0.000 0.245 124 I C 2.476 178.600 176.117 0.012 0.000 1.104 124 I CA 0.845 62.152 61.300 0.011 0.000 1.397 124 I CB -0.374 37.634 38.000 0.014 0.000 1.072 124 I HN -0.110 nan 8.210 nan 0.000 0.417 125 A N 0.676 123.503 122.820 0.012 0.000 1.851 125 A HA -0.266 4.054 4.320 0.000 0.000 0.216 125 A C 2.468 180.058 177.584 0.010 0.000 1.195 125 A CA 2.653 54.698 52.037 0.012 0.000 0.622 125 A CB -1.395 17.612 19.000 0.013 0.000 0.831 125 A HN 0.391 nan 8.150 nan 0.000 0.444 126 E N 0.016 120.221 120.200 0.008 0.000 2.108 126 E HA -0.320 4.030 4.350 0.000 0.000 0.203 126 E C 2.033 178.637 176.600 0.007 0.000 1.022 126 E CA 2.015 58.419 56.400 0.007 0.000 0.823 126 E CB -0.742 28.961 29.700 0.005 0.000 0.744 126 E HN 0.474 nan 8.360 nan 0.000 0.456 127 K N -0.019 120.385 120.400 0.007 0.000 2.152 127 K HA -0.155 4.165 4.320 0.000 0.000 0.206 127 K C 2.198 178.802 176.600 0.007 0.000 1.048 127 K CA 1.742 58.033 56.287 0.007 0.000 0.933 127 K CB -0.093 32.411 32.500 0.007 0.000 0.721 127 K HN 0.808 nan 8.250 nan 0.000 0.447 128 Q N -0.517 119.289 119.800 0.009 0.000 2.211 128 Q HA 0.140 4.480 4.340 0.000 0.000 0.231 128 Q C -0.802 175.203 176.000 0.009 0.000 0.865 128 Q CA -0.058 55.751 55.803 0.009 0.000 0.997 128 Q CB -0.298 28.447 28.738 0.011 0.000 1.101 128 Q HN 0.146 nan 8.270 nan 0.000 0.468 129 N N 0.211 118.915 118.700 0.008 0.000 2.747 129 N HA -0.164 4.577 4.740 0.000 0.000 0.249 129 N C -1.206 174.309 175.510 0.008 0.000 1.107 129 N CA 0.486 53.541 53.050 0.007 0.000 0.707 129 N CB -1.097 37.394 38.487 0.006 0.000 1.054 129 N HN 0.477 nan 8.380 nan 0.000 0.555 130 I N 0.613 121.189 120.570 0.009 0.000 2.312 130 I HA 0.451 4.621 4.170 0.000 0.000 0.290 130 I C 0.939 177.061 176.117 0.009 0.000 1.008 130 I CA -0.346 60.960 61.300 0.010 0.000 1.226 130 I CB 0.901 38.909 38.000 0.013 0.000 1.371 130 I HN 0.233 nan 8.210 nan 0.000 0.468 131 R N 6.774 127.278 120.500 0.007 0.000 2.589 131 R HA 0.799 5.139 4.340 0.000 0.000 0.293 131 R C -1.045 175.259 176.300 0.006 0.000 0.963 131 R CA -0.504 55.600 56.100 0.006 0.000 0.905 131 R CB 1.522 31.825 30.300 0.004 0.000 1.144 131 R HN 0.495 nan 8.270 nan 0.000 0.459 132 I N 1.695 122.269 120.570 0.006 0.000 2.406 132 I HA 0.304 4.474 4.170 0.000 0.000 0.290 132 I C -0.230 175.890 176.117 0.004 0.000 0.999 132 I CA -1.503 59.801 61.300 0.006 0.000 1.124 132 I CB 1.779 39.784 38.000 0.008 0.000 1.289 132 I HN 0.810 nan 8.210 nan 0.000 0.441 133 E N 4.705 124.906 120.200 0.002 0.000 1.865 133 E HA 0.210 4.560 4.350 0.000 0.000 0.269 133 E C 0.993 177.594 176.600 0.002 0.000 1.177 133 E CA -0.008 56.393 56.400 0.001 0.000 0.932 133 E CB 0.307 30.006 29.700 -0.001 0.000 1.066 133 E HN 0.407 nan 8.360 nan 0.000 0.405 134 I N 2.920 123.492 120.570 0.003 0.000 2.127 134 I HA -0.289 3.881 4.170 0.000 0.000 0.241 134 I C 1.462 177.581 176.117 0.004 0.000 1.075 134 I CA 1.384 62.687 61.300 0.004 0.000 1.334 134 I CB 0.007 38.010 38.000 0.005 0.000 1.040 134 I HN 0.500 nan 8.210 nan 0.000 0.405 135 D N 0.051 120.453 120.400 0.003 0.000 2.183 135 D HA -0.061 4.579 4.640 0.000 0.000 0.203 135 D C 2.228 178.528 176.300 0.000 0.000 0.969 135 D CA 1.260 55.261 54.000 0.003 0.000 0.842 135 D CB -0.159 40.643 40.800 0.002 0.000 0.957 135 D HN 0.349 nan 8.370 nan 0.000 0.484 136 A N 0.368 123.187 122.820 -0.001 0.000 1.898 136 A HA -0.105 4.215 4.320 0.000 0.000 0.216 136 A C 2.067 179.648 177.584 -0.005 0.000 1.181 136 A CA 0.860 52.895 52.037 -0.004 0.000 0.620 136 A CB -0.663 18.333 19.000 -0.006 0.000 0.819 136 A HN 0.259 nan 8.150 nan 0.000 0.442 137 L N -0.018 121.203 121.223 -0.003 0.000 2.017 137 L HA -0.108 4.232 4.340 0.000 0.000 0.208 137 L C 2.614 179.484 176.870 -0.000 0.000 1.073 137 L CA 2.684 57.523 54.840 -0.002 0.000 0.745 137 L CB -0.902 41.158 42.059 0.002 0.000 0.894 137 L HN 0.362 nan 8.230 nan 0.000 0.432 138 S N -0.740 114.961 115.700 0.002 0.000 2.370 138 S HA -0.197 4.274 4.470 0.000 0.000 0.226 138 S C 2.169 176.770 174.600 0.002 0.000 1.033 138 S CA 1.354 59.557 58.200 0.004 0.000 1.011 138 S CB -0.544 62.660 63.200 0.007 0.000 0.852 138 S HN 0.652 nan 8.310 nan 0.000 0.457 139 A N 1.327 124.147 122.820 -0.000 0.000 1.933 139 A HA -0.057 4.263 4.320 0.000 0.000 0.218 139 A C 2.265 179.847 177.584 -0.004 0.000 1.175 139 A CA 1.549 53.586 52.037 -0.002 0.000 0.628 139 A CB -0.575 18.423 19.000 -0.003 0.000 0.814 139 A HN 0.635 nan 8.150 nan 0.000 0.444 140 R N -0.806 119.690 120.500 -0.006 0.000 2.153 140 R HA 0.163 4.503 4.340 0.000 0.000 0.218 140 R C 1.802 178.097 176.300 -0.009 0.000 1.072 140 R CA 0.874 56.968 56.100 -0.010 0.000 0.990 140 R CB -0.222 30.069 30.300 -0.015 0.000 0.889 140 R HN 0.494 nan 8.270 nan 0.000 0.452 141 L N -1.315 119.905 121.223 -0.006 0.000 2.249 141 L HA 0.177 4.518 4.340 0.000 0.000 0.207 141 L C 1.215 178.083 176.870 -0.003 0.000 1.090 141 L CA 0.708 55.545 54.840 -0.005 0.000 0.802 141 L CB -0.054 42.003 42.059 -0.003 0.000 0.947 141 L HN 0.462 nan 8.230 nan 0.000 0.453 142 G N 0.532 109.332 108.800 0.000 0.000 2.137 142 G HA2 -0.265 3.696 3.960 0.000 0.000 0.237 142 G HA3 -0.265 3.696 3.960 0.000 0.000 0.237 142 G C 0.067 174.971 174.900 0.007 0.000 1.002 142 G CA 0.075 45.177 45.100 0.003 0.000 0.702 142 G HN 0.498 nan 8.290 nan 0.000 0.515 143 C N -2.799 116.507 119.300 0.009 0.000 3.241 143 C HA 0.908 5.368 4.460 0.000 0.000 0.312 143 C C -2.592 172.410 174.990 0.020 0.000 1.350 143 C CA -2.178 56.850 59.018 0.018 0.000 1.415 143 C CB 1.532 29.282 27.740 0.016 0.000 1.770 143 C HN 0.149 nan 8.230 nan 0.000 0.466 144 P HA 0.372 nan 4.420 nan 0.000 0.271 144 P C -0.892 176.422 177.300 0.023 0.000 1.218 144 P CA -0.051 63.066 63.100 0.029 0.000 0.780 144 P CB 0.591 32.316 31.700 0.042 0.000 0.901 145 V N 4.672 124.597 119.914 0.018 0.000 2.444 145 V HA 0.331 4.451 4.120 0.000 0.000 0.294 145 V C -0.225 175.878 176.094 0.014 0.000 1.022 145 V CA -0.442 61.866 62.300 0.015 0.000 0.850 145 V CB 1.472 33.302 31.823 0.011 0.000 0.992 145 V HN 0.349 nan 8.190 nan 0.000 0.426 146 I N 7.290 127.868 120.570 0.013 0.000 2.382 146 I HA 0.380 4.550 4.170 0.000 0.000 0.285 146 I C -2.390 173.731 176.117 0.006 0.000 1.007 146 I CA -2.744 58.562 61.300 0.011 0.000 1.142 146 I CB 1.895 39.902 38.000 0.012 0.000 1.289 146 I HN 0.372 nan 8.210 nan 0.000 0.453 147 P HA 0.127 nan 4.420 nan 0.000 0.270 147 P C -0.212 177.087 177.300 -0.002 0.000 1.242 147 P CA -0.135 62.967 63.100 0.003 0.000 0.768 147 P CB 0.870 32.572 31.700 0.003 0.000 0.820 148 L N 4.703 125.924 121.223 -0.004 0.000 2.399 148 L HA 0.126 4.466 4.340 0.000 0.000 0.257 148 L C 0.389 177.254 176.870 -0.009 0.000 1.236 148 L CA -0.727 54.106 54.840 -0.010 0.000 1.144 148 L CB 0.189 42.240 42.059 -0.013 0.000 1.379 148 L HN 0.127 nan 8.230 nan 0.000 0.414 149 V N 1.684 121.593 119.914 -0.009 0.000 2.540 149 V HA -0.087 4.034 4.120 0.000 0.000 0.297 149 V C 1.522 177.609 176.094 -0.012 0.000 1.024 149 V CA 0.618 62.913 62.300 -0.008 0.000 1.105 149 V CB 1.277 33.097 31.823 -0.006 0.000 0.938 149 V HN 0.856 nan 8.190 nan 0.000 0.482 150 S N 2.439 118.133 115.700 -0.010 0.000 2.446 150 S HA -0.049 4.421 4.470 0.000 0.000 0.225 150 S C 0.944 175.536 174.600 -0.013 0.000 1.016 150 S CA 0.128 58.320 58.200 -0.013 0.000 0.943 150 S CB -0.354 62.840 63.200 -0.010 0.000 0.786 150 S HN 0.714 nan 8.310 nan 0.000 0.508 151 T N 3.864 118.412 114.554 -0.010 0.000 2.831 151 T HA 0.175 4.525 4.350 0.000 0.000 0.291 151 T C 0.376 175.070 174.700 -0.011 0.000 0.981 151 T CA 0.081 62.176 62.100 -0.008 0.000 1.174 151 T CB -0.087 68.777 68.868 -0.006 0.000 0.929 151 T HN 0.466 nan 8.240 nan 0.000 0.532 152 R N 2.125 122.618 120.500 -0.011 0.000 3.610 152 R HA -0.250 4.090 4.340 0.000 0.000 0.274 152 R C 1.267 177.558 176.300 -0.016 0.000 1.123 152 R CA 0.531 56.624 56.100 -0.012 0.000 0.747 152 R CB -2.406 27.888 30.300 -0.009 0.000 1.149 152 R HN 1.192 nan 8.270 nan 0.000 0.471 153 G N -0.241 108.546 108.800 -0.021 0.000 2.168 153 G HA2 -0.402 3.558 3.960 0.000 0.000 0.257 153 G HA3 -0.402 3.558 3.960 0.000 0.000 0.257 153 G C 1.011 175.894 174.900 -0.028 0.000 0.997 153 G CA 0.781 45.863 45.100 -0.030 0.000 0.708 153 G HN 0.516 nan 8.290 nan 0.000 0.520 154 R N 0.017 120.504 120.500 -0.020 0.000 2.080 154 R HA -0.057 4.284 4.340 0.000 0.000 0.236 154 R C 3.059 179.348 176.300 -0.019 0.000 1.137 154 R CA 1.791 57.882 56.100 -0.016 0.000 0.943 154 R CB -0.718 29.575 30.300 -0.010 0.000 0.846 154 R HN 0.465 nan 8.270 nan 0.000 0.431 155 G N 1.943 110.730 108.800 -0.022 0.000 2.529 155 G HA2 -0.271 3.690 3.960 0.000 0.000 0.219 155 G HA3 -0.271 3.690 3.960 0.000 0.000 0.219 155 G C 1.405 176.282 174.900 -0.038 0.000 1.177 155 G CA 0.907 45.992 45.100 -0.025 0.000 0.773 155 G HN 0.103 nan 8.290 nan 0.000 0.573 156 I N 0.974 121.509 120.570 -0.057 0.000 2.127 156 I HA -0.117 4.053 4.170 0.000 0.000 0.241 156 I C 2.739 178.816 176.117 -0.068 0.000 1.075 156 I CA 1.295 62.539 61.300 -0.092 0.000 1.334 156 I CB -1.026 36.904 38.000 -0.117 0.000 1.040 156 I HN 0.185 nan 8.210 nan 0.000 0.405 157 E N 1.094 121.270 120.200 -0.041 0.000 2.070 157 E HA -0.199 4.151 4.350 0.000 0.000 0.197 157 E C 2.313 178.913 176.600 -0.000 0.000 1.004 157 E CA 1.652 58.043 56.400 -0.015 0.000 0.805 157 E CB -0.476 29.219 29.700 -0.009 0.000 0.744 157 E HN 0.504 nan 8.360 nan 0.000 0.451 158 A N 1.062 123.880 122.820 -0.003 0.000 1.933 158 A HA -0.151 4.169 4.320 0.000 0.000 0.218 158 A C 2.254 179.847 177.584 0.014 0.000 1.175 158 A CA 1.332 53.374 52.037 0.008 0.000 0.628 158 A CB -0.600 18.403 19.000 0.005 0.000 0.814 158 A HN 0.246 nan 8.150 nan 0.000 0.444 159 L N 0.013 121.235 121.223 -0.002 0.000 2.012 159 L HA -0.168 4.173 4.340 0.000 0.000 0.210 159 L C 2.226 179.119 176.870 0.038 0.000 1.073 159 L CA 2.266 57.109 54.840 0.004 0.000 0.748 159 L CB -0.570 41.466 42.059 -0.038 0.000 0.891 159 L HN 0.356 nan 8.230 nan 0.000 0.431 160 K N -0.988 119.432 120.400 0.034 0.000 2.057 160 K HA -0.204 4.116 4.320 0.000 0.000 0.207 160 K C 2.033 178.700 176.600 0.112 0.000 1.049 160 K CA 1.577 57.926 56.287 0.105 0.000 0.931 160 K CB -0.520 32.037 32.500 0.095 0.000 0.714 160 K HN 0.250 nan 8.250 nan 0.000 0.440 161 L N 1.353 122.621 121.223 0.074 0.000 1.989 161 L HA -0.207 4.134 4.340 0.000 0.000 0.211 161 L C 2.261 179.183 176.870 0.087 0.000 1.071 161 L CA 2.066 56.949 54.840 0.072 0.000 0.749 161 L CB -0.783 41.304 42.059 0.047 0.000 0.890 161 L HN 0.153 nan 8.230 nan 0.000 0.431 162 A N -0.361 122.506 122.820 0.078 0.000 1.948 162 A HA -0.232 4.088 4.320 0.000 0.000 0.220 162 A C 2.277 179.945 177.584 0.139 0.000 1.177 162 A CA 2.288 54.380 52.037 0.092 0.000 0.636 162 A CB -1.008 18.033 19.000 0.069 0.000 0.815 162 A HN 0.571 nan 8.150 nan 0.000 0.449 163 I N -0.212 120.443 120.570 0.142 0.000 2.226 163 I HA -0.239 3.932 4.170 0.000 0.000 0.245 163 I C 1.746 178.025 176.117 0.269 0.000 1.100 163 I CA 1.514 62.911 61.300 0.162 0.000 1.374 163 I CB -0.431 37.660 38.000 0.150 0.000 1.057 163 I HN 0.232 nan 8.210 nan 0.000 0.413 164 D N 0.729 121.280 120.400 0.250 0.000 2.218 164 D HA -0.116 4.524 4.640 0.000 0.000 0.204 164 D C 1.908 178.340 176.300 0.219 0.000 0.976 164 D CA 1.072 55.238 54.000 0.277 0.000 0.853 164 D CB -0.108 40.794 40.800 0.171 0.000 0.939 164 D HN 0.330 nan 8.370 nan 0.000 0.481 165 R N 0.006 120.609 120.500 0.171 0.000 2.427 165 R HA 0.081 4.421 4.340 0.000 0.000 0.262 165 R C 0.202 176.557 176.300 0.092 0.000 0.943 165 R CA -0.409 55.752 56.100 0.103 0.000 1.081 165 R CB 0.070 30.413 30.300 0.071 0.000 1.166 165 R HN 0.269 nan 8.270 nan 0.000 0.534 166 Y N 1.668 121.993 120.300 0.042 0.000 2.550 166 Y HA 0.115 4.665 4.550 0.000 0.000 0.343 166 Y C -0.017 175.891 175.900 0.013 0.000 1.245 166 Y CA -0.621 57.491 58.100 0.019 0.000 1.462 166 Y CB 0.556 39.018 38.460 0.003 0.000 1.340 166 Y HN -0.088 nan 8.280 nan 0.000 0.604 167 K N 1.768 122.104 120.400 -0.107 0.000 2.571 167 K HA 0.794 5.114 4.320 0.000 0.000 0.289 167 K C -1.561 175.026 176.600 -0.021 0.000 1.028 167 K CA -0.795 55.367 56.287 -0.208 0.000 0.895 167 K CB 0.907 33.327 32.500 -0.134 0.000 1.534 167 K HN 0.925 nan 8.250 nan 0.000 0.421 168 A N 1.678 124.473 122.820 -0.041 0.000 2.561 168 A HA 0.106 4.426 4.320 0.000 0.000 0.234 168 A C -0.189 177.402 177.584 0.012 0.000 1.055 168 A CA -0.183 51.856 52.037 0.004 0.000 0.756 168 A CB -0.509 18.483 19.000 -0.014 0.000 0.986 168 A HN 0.656 nan 8.150 nan 0.000 0.505 169 N N 1.756 120.468 118.700 0.019 0.000 2.374 169 N HA 0.032 4.773 4.740 0.000 0.000 0.241 169 N C 0.013 175.525 175.510 0.003 0.000 1.262 169 N CA 0.130 53.187 53.050 0.012 0.000 0.880 169 N CB 0.289 38.779 38.487 0.004 0.000 1.105 169 N HN 0.600 nan 8.380 nan 0.000 0.438 170 E N 0.769 120.972 120.200 0.004 0.000 2.384 170 E HA -0.048 4.302 4.350 0.000 0.000 0.266 170 E C 0.097 176.698 176.600 0.002 0.000 1.012 170 E CA -0.050 56.351 56.400 0.001 0.000 0.901 170 E CB 0.222 29.924 29.700 0.002 0.000 0.967 170 E HN 0.364 nan 8.360 nan 0.000 0.435 171 N N 2.159 120.861 118.700 0.003 0.000 3.259 171 N HA 0.026 4.766 4.740 0.000 0.000 0.308 171 N C -0.861 174.655 175.510 0.010 0.000 1.334 171 N CA -0.089 52.965 53.050 0.006 0.000 1.202 171 N CB -0.036 38.454 38.487 0.006 0.000 1.485 171 N HN 0.181 nan 8.380 nan 0.000 0.549 172 V N 0.491 120.410 119.914 0.009 0.000 2.924 172 V HA 0.088 4.208 4.120 0.000 0.000 0.305 172 V C 0.527 176.632 176.094 0.019 0.000 1.073 172 V CA -0.619 61.688 62.300 0.011 0.000 1.098 172 V CB 0.923 32.750 31.823 0.006 0.000 1.000 172 V HN 0.453 nan 8.190 nan 0.000 0.484 173 E N 3.841 124.057 120.200 0.026 0.000 2.344 173 E HA 0.180 4.530 4.350 0.000 0.000 0.270 173 E C -0.023 176.592 176.600 0.025 0.000 1.021 173 E CA -0.130 56.294 56.400 0.039 0.000 0.887 173 E CB 0.876 30.613 29.700 0.062 0.000 0.997 173 E HN 0.647 nan 8.360 nan 0.000 0.429 174 L N 3.531 124.768 121.223 0.024 0.000 2.985 174 L HA 0.234 4.575 4.340 0.000 0.000 0.177 174 L C 0.126 176.974 176.870 -0.037 0.000 1.387 174 L CA -0.337 54.503 54.840 -0.000 0.000 0.982 174 L CB -0.143 41.922 42.059 0.010 0.000 1.376 174 L HN 0.325 nan 8.230 nan 0.000 0.603 175 V N -0.311 119.552 119.914 -0.085 0.000 2.607 175 V HA 0.064 4.184 4.120 0.000 0.000 0.289 175 V C -0.632 175.287 176.094 -0.292 0.000 1.053 175 V CA -0.311 61.821 62.300 -0.280 0.000 0.996 175 V CB 0.918 32.394 31.823 -0.579 0.000 0.995 175 V HN 0.305 nan 8.190 nan 0.000 0.476 176 H N 4.177 123.039 119.070 -0.347 0.000 2.746 176 H HA 0.425 4.982 4.556 0.001 0.000 0.269 176 H C -0.810 174.387 175.328 -0.218 0.000 1.248 176 H CA -0.346 55.582 56.048 -0.200 0.000 1.258 176 H CB -0.125 29.576 29.762 -0.102 0.000 1.441 176 H HN 0.576 nan 8.280 nan 0.000 0.508 177 Y N 2.371 122.601 120.300 -0.117 0.000 2.304 177 Y HA 0.332 4.882 4.550 0.000 0.000 0.327 177 Y C 0.983 176.820 175.900 -0.106 0.000 1.209 177 Y CA -0.474 57.593 58.100 -0.055 0.000 1.299 177 Y CB 0.792 39.233 38.460 -0.032 0.000 1.249 177 Y HN 0.674 nan 8.280 nan 0.000 0.519 178 A N 2.280 125.203 122.820 0.171 0.000 2.540 178 A HA -0.052 4.268 4.320 0.000 0.000 0.239 178 A C 1.452 179.072 177.584 0.061 0.000 1.061 178 A CA -0.419 51.688 52.037 0.116 0.000 0.758 178 A CB 0.265 19.365 19.000 0.166 0.000 0.991 178 A HN 0.927 nan 8.150 nan 0.000 0.502 179 Q N 2.348 122.162 119.800 0.023 0.000 2.096 179 Q HA -0.154 4.186 4.340 0.000 0.000 0.208 179 Q C -0.937 175.065 176.000 0.004 0.000 0.993 179 Q CA 3.083 58.889 55.803 0.005 0.000 0.862 179 Q CB -1.142 27.601 28.738 0.008 0.000 0.915 179 Q HN 0.668 nan 8.270 nan 0.000 0.416 180 P HA -0.079 nan 4.420 nan 0.000 0.223 180 P C 0.844 178.129 177.300 -0.025 0.000 1.151 180 P CA 0.955 64.047 63.100 -0.013 0.000 0.787 180 P CB -0.039 31.649 31.700 -0.019 0.000 0.788 181 L N -1.445 119.767 121.223 -0.019 0.000 2.027 181 L HA -0.137 4.204 4.340 0.000 0.000 0.206 181 L C 2.430 179.251 176.870 -0.082 0.000 1.074 181 L CA 1.283 56.091 54.840 -0.053 0.000 0.745 181 L CB -1.078 40.960 42.059 -0.036 0.000 0.898 181 L HN -0.077 nan 8.230 nan 0.000 0.433 182 L N -0.226 120.968 121.223 -0.048 0.000 2.042 182 L HA -0.253 4.087 4.340 0.000 0.000 0.210 182 L C 2.453 179.298 176.870 -0.042 0.000 1.076 182 L CA 1.127 55.938 54.840 -0.047 0.000 0.749 182 L CB -0.746 41.308 42.059 -0.008 0.000 0.893 182 L HN 0.377 nan 8.230 nan 0.000 0.432 183 N N -0.161 118.521 118.700 -0.030 0.000 2.043 183 N HA -0.211 4.529 4.740 0.000 0.000 0.193 183 N C 1.882 177.372 175.510 -0.033 0.000 1.037 183 N CA 1.248 54.283 53.050 -0.025 0.000 0.851 183 N CB -0.304 38.172 38.487 -0.017 0.000 1.027 183 N HN 0.202 nan 8.380 nan 0.000 0.422 184 E N 0.849 121.025 120.200 -0.040 0.000 2.110 184 E HA 0.001 4.351 4.350 0.000 0.000 0.193 184 E C 1.768 178.334 176.600 -0.055 0.000 0.988 184 E CA 1.099 57.474 56.400 -0.043 0.000 0.804 184 E CB -0.442 29.230 29.700 -0.047 0.000 0.745 184 E HN 0.356 nan 8.360 nan 0.000 0.458 185 A N 0.735 123.509 122.820 -0.077 0.000 1.930 185 A HA -0.178 4.143 4.320 0.000 0.000 0.217 185 A C 1.837 179.384 177.584 -0.062 0.000 1.175 185 A CA 1.720 53.704 52.037 -0.089 0.000 0.627 185 A CB -0.505 18.415 19.000 -0.133 0.000 0.815 185 A HN 0.163 nan 8.150 nan 0.000 0.443 186 D N 0.240 120.612 120.400 -0.047 0.000 2.104 186 D HA -0.153 4.487 4.640 0.000 0.000 0.194 186 D C 2.543 178.821 176.300 -0.037 0.000 0.994 186 D CA 1.968 55.948 54.000 -0.033 0.000 0.830 186 D CB -0.367 40.418 40.800 -0.024 0.000 0.959 186 D HN 0.582 nan 8.370 nan 0.000 0.452 187 S N 0.362 116.039 115.700 -0.038 0.000 2.368 187 S HA -0.110 4.360 4.470 0.000 0.000 0.225 187 S C 2.321 176.880 174.600 -0.069 0.000 1.030 187 S CA 0.635 58.810 58.200 -0.041 0.000 0.999 187 S CB -0.768 62.419 63.200 -0.023 0.000 0.844 187 S HN 0.241 nan 8.310 nan 0.000 0.459 188 L N 1.369 122.553 121.223 -0.066 0.000 2.083 188 L HA -0.045 4.296 4.340 0.000 0.000 0.209 188 L C 3.197 180.016 176.870 -0.085 0.000 1.083 188 L CA 1.164 55.953 54.840 -0.085 0.000 0.752 188 L CB -0.811 41.212 42.059 -0.060 0.000 0.899 188 L HN 0.509 nan 8.230 nan 0.000 0.433 189 A N 1.023 123.807 122.820 -0.060 0.000 1.930 189 A HA -0.201 4.120 4.320 0.000 0.000 0.217 189 A C 2.185 179.742 177.584 -0.045 0.000 1.175 189 A CA 1.665 53.678 52.037 -0.040 0.000 0.627 189 A CB -0.367 18.619 19.000 -0.023 0.000 0.815 189 A HN 0.530 nan 8.150 nan 0.000 0.443 190 K N -0.553 119.813 120.400 -0.056 0.000 2.504 190 K HA 0.143 4.463 4.320 0.000 0.000 0.195 190 K C 0.135 176.692 176.600 -0.072 0.000 1.036 190 K CA 0.615 56.871 56.287 -0.052 0.000 0.984 190 K CB -0.393 32.083 32.500 -0.041 0.000 0.788 190 K HN 0.301 nan 8.250 nan 0.000 0.488 194 S N 1.006 116.712 115.700 0.009 0.000 2.515 194 S HA -0.116 4.354 4.470 0.000 0.000 0.231 194 S C 1.286 175.890 174.600 0.006 0.000 0.987 194 S CA 1.393 59.596 58.200 0.005 0.000 0.936 194 S CB -0.208 62.992 63.200 0.001 0.000 0.766 194 S HN 0.600 nan 8.310 nan 0.000 0.528 195 D N 0.436 120.842 120.400 0.010 0.000 2.351 195 D HA -0.104 4.537 4.640 0.000 0.000 0.216 195 D C 0.425 176.726 176.300 0.002 0.000 0.968 195 D CA 0.493 54.497 54.000 0.007 0.000 0.899 195 D CB -0.128 40.680 40.800 0.012 0.000 0.907 195 D HN 0.447 nan 8.370 nan 0.000 0.514 196 I N 1.354 121.928 120.570 0.006 0.000 2.359 196 I HA 0.230 4.400 4.170 0.000 0.000 0.294 196 I C -2.239 173.875 176.117 -0.004 0.000 0.987 196 I CA -2.567 58.733 61.300 -0.001 0.000 1.225 196 I CB 1.802 39.812 38.000 0.017 0.000 1.366 196 I HN -0.328 nan 8.210 nan 0.000 0.466 197 P HA -0.055 nan 4.420 nan 0.000 0.266 197 P C 0.605 177.904 177.300 -0.001 0.000 1.195 197 P CA -0.265 62.827 63.100 -0.013 0.000 0.768 197 P CB 0.593 32.278 31.700 -0.026 0.000 0.838 198 L N 4.318 125.542 121.223 0.001 0.000 2.051 198 L HA -0.227 4.113 4.340 0.000 0.000 0.214 198 L C 2.125 179.006 176.870 0.018 0.000 1.076 198 L CA 2.083 56.927 54.840 0.007 0.000 0.758 198 L CB -1.031 41.031 42.059 0.004 0.000 0.890 198 L HN 0.318 nan 8.230 nan 0.000 0.433 199 K N -1.091 119.318 120.400 0.014 0.000 2.057 199 K HA -0.202 4.118 4.320 0.000 0.000 0.207 199 K C 2.101 178.735 176.600 0.057 0.000 1.049 199 K CA 1.860 58.163 56.287 0.027 0.000 0.931 199 K CB -0.141 32.361 32.500 0.004 0.000 0.714 199 K HN 0.560 nan 8.250 nan 0.000 0.440 200 Q N -0.301 119.518 119.800 0.031 0.000 2.172 200 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 200 Q C 2.171 178.250 176.000 0.131 0.000 0.964 200 Q CA 0.987 56.828 55.803 0.064 0.000 0.855 200 Q CB 0.051 28.774 28.738 -0.025 0.000 0.918 200 Q HN 0.276 nan 8.270 nan 0.000 0.444 201 R N 0.566 121.109 120.500 0.071 0.000 2.073 201 R HA -0.088 4.253 4.340 0.000 0.000 0.234 201 R C 2.315 178.647 176.300 0.053 0.000 1.134 201 R CA 1.168 57.303 56.100 0.057 0.000 0.952 201 R CB -0.162 30.152 30.300 0.024 0.000 0.850 201 R HN 0.178 nan 8.270 nan 0.000 0.433 202 R N -0.503 120.030 120.500 0.055 0.000 2.083 202 R HA -0.215 4.125 4.340 0.000 0.000 0.237 202 R C 2.031 178.359 176.300 0.047 0.000 1.137 202 R CA 1.843 57.963 56.100 0.034 0.000 0.951 202 R CB -0.441 29.883 30.300 0.039 0.000 0.851 202 R HN 0.348 nan 8.270 nan 0.000 0.434 203 W N 1.527 122.788 121.300 -0.064 0.000 2.335 203 W HA -0.168 4.492 4.660 0.000 0.000 0.311 203 W C 1.730 178.207 176.519 -0.070 0.000 1.213 203 W CA 1.388 58.691 57.345 -0.070 0.000 1.274 203 W CB -0.353 29.072 29.460 -0.058 0.000 1.148 203 W HN -0.019 nan 8.180 nan 0.000 0.498 204 L N 0.188 121.466 121.223 0.093 0.000 2.042 204 L HA -0.152 4.188 4.340 0.000 0.000 0.210 204 L C 2.691 179.461 176.870 -0.166 0.000 1.076 204 L CA 1.577 56.381 54.840 -0.060 0.000 0.749 204 L CB -1.522 40.590 42.059 0.087 0.000 0.893 204 L HN 0.229 nan 8.230 nan 0.000 0.432 205 G N -0.281 108.449 108.800 -0.116 0.000 2.422 205 G HA2 -0.255 3.706 3.960 0.000 0.000 0.218 205 G HA3 -0.255 3.706 3.960 0.000 0.000 0.218 205 G C 1.532 176.312 174.900 -0.200 0.000 1.146 205 G CA 0.383 45.407 45.100 -0.127 0.000 0.769 205 G HN 0.139 nan 8.290 nan 0.000 0.547 206 L N 0.284 121.332 121.223 -0.292 0.000 2.056 206 L HA 0.097 4.438 4.340 0.000 0.000 0.207 206 L C 1.799 178.441 176.870 -0.381 0.000 1.078 206 L CA 0.787 55.402 54.840 -0.375 0.000 0.749 206 L CB -0.731 41.028 42.059 -0.501 0.000 0.901 206 L HN 0.181 nan 8.230 nan 0.000 0.433 210 E N 1.078 121.225 120.200 -0.088 0.000 2.442 210 E HA 0.110 4.460 4.350 0.000 0.000 0.195 210 E C 1.390 177.970 176.600 -0.034 0.000 1.030 210 E CA 0.875 57.244 56.400 -0.051 0.000 0.869 210 E CB 0.419 30.085 29.700 -0.057 0.000 0.857 210 E HN 0.486 nan 8.360 nan 0.000 0.505 211 G N 2.068 110.841 108.800 -0.045 0.000 2.175 211 G HA2 -0.218 3.742 3.960 0.000 0.000 0.182 211 G HA3 -0.218 3.742 3.960 0.000 0.000 0.182 211 G C -0.159 174.727 174.900 -0.023 0.000 1.003 211 G CA 0.038 45.122 45.100 -0.027 0.000 0.666 211 G HN 0.372 nan 8.290 nan 0.000 0.506 212 D N 0.418 120.796 120.400 -0.038 0.000 2.424 212 D HA 0.403 5.043 4.640 0.000 0.000 0.244 212 D C 1.803 178.099 176.300 -0.007 0.000 1.134 212 D CA -0.085 53.902 54.000 -0.022 0.000 0.881 212 D CB 0.283 41.054 40.800 -0.050 0.000 1.191 212 D HN 0.198 nan 8.370 nan 0.000 0.445 213 I N 2.915 123.494 120.570 0.015 0.000 2.628 213 I HA -0.088 4.082 4.170 0.000 0.000 0.255 213 I C 2.601 178.746 176.117 0.047 0.000 1.119 213 I CA 0.531 61.845 61.300 0.023 0.000 1.448 213 I CB -0.984 37.026 38.000 0.017 0.000 1.133 213 I HN 0.543 nan 8.210 nan 0.000 0.438 214 Y N 1.171 121.513 120.300 0.071 0.000 2.241 214 Y HA -0.264 4.286 4.550 0.000 0.000 0.286 214 Y C 2.821 178.846 175.900 0.208 0.000 1.166 214 Y CA 2.253 60.428 58.100 0.125 0.000 1.203 214 Y CB -1.271 37.278 38.460 0.149 0.000 0.977 214 Y HN 0.218 nan 8.280 nan 0.000 0.529 215 S N -1.135 114.665 115.700 0.168 0.000 2.382 215 S HA -0.190 4.281 4.470 0.000 0.000 0.228 215 S C 2.095 176.814 174.600 0.198 0.000 1.027 215 S CA 1.082 59.403 58.200 0.201 0.000 0.991 215 S CB -0.367 62.846 63.200 0.021 0.000 0.823 215 S HN 0.770 nan 8.310 nan 0.000 0.469 216 R N 1.121 121.680 120.500 0.099 0.000 2.117 216 R HA -0.122 4.218 4.340 0.000 0.000 0.243 216 R C 2.410 178.744 176.300 0.056 0.000 1.143 216 R CA 1.342 57.480 56.100 0.063 0.000 0.968 216 R CB -0.484 29.835 30.300 0.032 0.000 0.863 216 R HN 0.409 nan 8.270 nan 0.000 0.444 217 A N -0.113 122.726 122.820 0.031 0.000 1.978 217 A HA -0.177 4.144 4.320 0.000 0.000 0.220 217 A C 1.492 178.955 177.584 -0.201 0.000 1.170 217 A CA 1.249 53.218 52.037 -0.114 0.000 0.636 217 A CB -0.467 18.403 19.000 -0.217 0.000 0.810 217 A HN 0.382 nan 8.150 nan 0.000 0.448 218 Y N -1.156 119.174 120.300 0.050 0.000 2.490 218 Y HA 0.310 4.860 4.550 0.000 0.000 0.285 218 Y C 2.422 178.339 175.900 0.028 0.000 1.117 218 Y CA 0.374 58.499 58.100 0.043 0.000 1.262 218 Y CB -0.077 38.412 38.460 0.049 0.000 1.043 218 Y HN 0.272 nan 8.280 nan 0.000 0.553 219 A N 0.124 123.036 122.820 0.152 0.000 2.259 219 A HA 0.408 4.729 4.320 0.000 0.000 0.208 219 A C 2.059 179.672 177.584 0.048 0.000 1.201 219 A CA 0.767 52.859 52.037 0.092 0.000 0.824 219 A CB -1.296 17.747 19.000 0.070 0.000 0.838 219 A HN 0.521 nan 8.150 nan 0.000 0.485 220 G N 0.486 109.310 108.800 0.041 0.000 2.690 220 G HA2 -0.451 3.509 3.960 0.000 0.000 0.334 220 G HA3 -0.451 3.509 3.960 0.000 0.000 0.334 220 G C 0.923 175.842 174.900 0.032 0.000 1.250 220 G CA 0.946 46.062 45.100 0.026 0.000 0.994 220 G HN 0.502 nan 8.290 nan 0.000 0.549 221 E N 1.008 121.226 120.200 0.031 0.000 2.153 221 E HA 0.046 4.397 4.350 0.000 0.000 0.194 221 E C 3.009 179.675 176.600 0.110 0.000 0.988 221 E CA 1.119 57.559 56.400 0.067 0.000 0.811 221 E CB -0.333 29.400 29.700 0.056 0.000 0.746 221 E HN 0.716 nan 8.360 nan 0.000 0.466 222 A N 1.558 124.394 122.820 0.027 0.000 2.009 222 A HA -0.291 4.029 4.320 0.000 0.000 0.222 222 A C 2.299 179.956 177.584 0.121 0.000 1.175 222 A CA 2.145 54.191 52.037 0.014 0.000 0.651 222 A CB -0.792 18.193 19.000 -0.025 0.000 0.815 222 A HN 0.373 nan 8.150 nan 0.000 0.459 223 S N 0.179 115.936 115.700 0.095 0.000 2.474 223 S HA -0.193 4.277 4.470 0.000 0.000 0.235 223 S C 1.753 176.396 174.600 0.071 0.000 0.997 223 S CA 1.064 59.304 58.200 0.068 0.000 0.949 223 S CB -0.516 62.708 63.200 0.039 0.000 0.766 223 S HN 0.868 nan 8.310 nan 0.000 0.517 224 Q N 0.162 120.027 119.800 0.109 0.000 2.432 224 Q HA 0.053 4.394 4.340 0.000 0.000 0.205 224 Q C 1.188 177.141 176.000 -0.079 0.000 0.945 224 Q CA 0.753 56.559 55.803 0.004 0.000 0.924 224 Q CB -0.564 28.148 28.738 -0.044 0.000 1.016 224 Q HN 0.767 nan 8.270 nan 0.000 0.503 225 H N -0.258 118.805 119.070 -0.011 0.000 2.592 225 H HA 0.085 4.641 4.556 0.000 0.000 0.265 225 H C 1.775 177.092 175.328 -0.018 0.000 0.955 225 H CA 0.054 56.093 56.048 -0.014 0.000 1.175 225 H CB 0.726 30.480 29.762 -0.013 0.000 1.433 225 H HN 0.161 nan 8.280 nan 0.000 0.537 226 L N 1.757 123.032 121.223 0.087 0.000 2.027 226 L HA -0.120 4.220 4.340 0.000 0.000 0.206 226 L C 1.396 178.272 176.870 0.010 0.000 1.074 226 L CA 1.768 56.629 54.840 0.035 0.000 0.745 226 L CB -0.404 41.666 42.059 0.018 0.000 0.898 226 L HN -0.037 nan 8.230 nan 0.000 0.433 227 D N 0.093 120.493 120.400 0.001 0.000 2.123 227 D HA -0.167 4.473 4.640 0.000 0.000 0.196 227 D C 2.232 178.525 176.300 -0.011 0.000 0.992 227 D CA 1.592 55.586 54.000 -0.010 0.000 0.833 227 D CB -0.358 40.432 40.800 -0.016 0.000 0.954 227 D HN 0.505 nan 8.370 nan 0.000 0.455 228 A N 0.947 123.760 122.820 -0.011 0.000 1.877 228 A HA -0.069 4.252 4.320 0.000 0.000 0.216 228 A C 2.310 179.894 177.584 -0.000 0.000 1.186 228 A CA 2.410 54.442 52.037 -0.010 0.000 0.620 228 A CB -0.976 18.015 19.000 -0.015 0.000 0.822 228 A HN 0.238 nan 8.150 nan 0.000 0.443 229 A N -0.332 122.495 122.820 0.011 0.000 1.865 229 A HA -0.108 4.212 4.320 0.000 0.000 0.217 229 A C 2.218 179.794 177.584 -0.013 0.000 1.191 229 A CA 1.658 53.697 52.037 0.003 0.000 0.623 229 A CB -0.707 18.296 19.000 0.006 0.000 0.826 229 A HN 0.479 nan 8.150 nan 0.000 0.444 230 L N -0.915 120.299 121.223 -0.015 0.000 2.046 230 L HA -0.192 4.148 4.340 0.000 0.000 0.208 230 L C 3.101 179.959 176.870 -0.021 0.000 1.077 230 L CA 0.999 55.826 54.840 -0.022 0.000 0.747 230 L CB -0.494 41.553 42.059 -0.020 0.000 0.896 230 L HN 0.461 nan 8.230 nan 0.000 0.432 231 A N -0.201 122.609 122.820 -0.017 0.000 1.933 231 A HA -0.247 4.073 4.320 0.000 0.000 0.218 231 A C 2.398 179.971 177.584 -0.018 0.000 1.175 231 A CA 1.693 53.720 52.037 -0.017 0.000 0.628 231 A CB -0.509 18.482 19.000 -0.015 0.000 0.814 231 A HN 0.314 nan 8.150 nan 0.000 0.444 232 R N -0.625 119.865 120.500 -0.016 0.000 2.062 232 R HA 0.003 4.344 4.340 0.000 0.000 0.231 232 R C 2.076 178.361 176.300 -0.024 0.000 1.136 232 R CA 1.363 57.453 56.100 -0.017 0.000 0.948 232 R CB -0.383 29.909 30.300 -0.012 0.000 0.845 232 R HN 0.529 nan 8.270 nan 0.000 0.430 233 L N 0.190 121.395 121.223 -0.030 0.000 2.079 233 L HA -0.198 4.142 4.340 0.000 0.000 0.210 233 L C 2.447 179.286 176.870 -0.052 0.000 1.081 233 L CA 1.424 56.238 54.840 -0.044 0.000 0.752 233 L CB -0.290 41.739 42.059 -0.049 0.000 0.896 233 L HN 0.238 nan 8.230 nan 0.000 0.433 234 R N -0.327 120.147 120.500 -0.042 0.000 2.285 234 R HA -0.106 4.234 4.340 0.000 0.000 0.213 234 R C 1.705 177.983 176.300 -0.036 0.000 1.068 234 R CA 0.884 56.959 56.100 -0.042 0.000 1.004 234 R CB -0.263 30.019 30.300 -0.030 0.000 0.873 234 R HN 0.504 nan 8.270 nan 0.000 0.467 235 N N -0.034 118.647 118.700 -0.031 0.000 2.300 235 N HA -0.078 4.662 4.740 0.000 0.000 0.179 235 N C 0.121 175.613 175.510 -0.029 0.000 1.016 235 N CA 0.648 53.683 53.050 -0.025 0.000 0.876 235 N CB 0.332 38.808 38.487 -0.018 0.000 0.979 235 N HN 0.116 nan 8.380 nan 0.000 0.432 239 D N 0.073 120.461 120.400 -0.020 0.000 2.527 239 D HA 0.157 4.797 4.640 0.000 0.000 0.242 239 D C -1.940 174.385 176.300 0.041 0.000 1.285 239 D CA -1.194 52.831 54.000 0.042 0.000 0.886 239 D CB 2.257 43.124 40.800 0.111 0.000 1.402 239 D HN -0.155 nan 8.370 nan 0.000 0.528 240 P HA -0.232 nan 4.420 nan 0.000 0.216 240 P C 1.277 178.608 177.300 0.053 0.000 1.153 240 P CA 0.958 64.039 63.100 -0.031 0.000 0.858 240 P CB 0.357 32.029 31.700 -0.047 0.000 0.789 241 A N -0.102 122.745 122.820 0.044 0.000 1.969 241 A HA -0.084 4.236 4.320 0.000 0.000 0.218 241 A C 2.337 179.978 177.584 0.094 0.000 1.169 241 A CA 0.934 53.002 52.037 0.051 0.000 0.635 241 A CB -1.377 17.638 19.000 0.025 0.000 0.810 241 A HN 0.127 nan 8.150 nan 0.000 0.445 242 L N -1.227 120.067 121.223 0.118 0.000 2.131 242 L HA -0.086 4.254 4.340 0.000 0.000 0.206 242 L C 2.277 179.243 176.870 0.160 0.000 1.087 242 L CA 1.867 56.780 54.840 0.122 0.000 0.767 242 L CB -0.926 41.196 42.059 0.104 0.000 0.917 242 L HN 0.481 nan 8.230 nan 0.000 0.441 243 H N -0.243 118.869 119.070 0.069 0.000 2.422 243 H HA -0.139 4.417 4.556 0.000 0.000 0.298 243 H C 2.192 177.613 175.328 0.154 0.000 1.098 243 H CA 1.860 57.966 56.048 0.096 0.000 1.315 243 H CB -0.046 29.767 29.762 0.085 0.000 1.382 243 H HN 0.292 nan 8.280 nan 0.000 0.523 244 I N -0.360 120.376 120.570 0.277 0.000 2.202 244 I HA -0.251 3.919 4.170 0.000 0.000 0.242 244 I C 2.597 178.885 176.117 0.285 0.000 1.091 244 I CA 0.961 62.448 61.300 0.312 0.000 1.368 244 I CB -0.314 37.782 38.000 0.159 0.000 1.058 244 I HN 0.297 nan 8.210 nan 0.000 0.410 245 A N 0.252 123.192 122.820 0.200 0.000 1.883 245 A HA -0.270 4.051 4.320 0.000 0.000 0.217 245 A C 2.064 179.761 177.584 0.188 0.000 1.186 245 A CA 2.110 54.261 52.037 0.188 0.000 0.624 245 A CB -0.675 18.394 19.000 0.114 0.000 0.822 245 A HN 0.352 nan 8.150 nan 0.000 0.444 246 D N -0.291 120.188 120.400 0.131 0.000 2.144 246 D HA -0.056 4.584 4.640 0.000 0.000 0.199 246 D C 2.211 178.594 176.300 0.138 0.000 0.984 246 D CA 1.416 55.485 54.000 0.115 0.000 0.834 246 D CB -0.181 40.618 40.800 -0.003 0.000 0.955 246 D HN 0.418 nan 8.370 nan 0.000 0.465 247 A N 0.824 123.702 122.820 0.096 0.000 1.897 247 A HA -0.113 4.207 4.320 0.000 0.000 0.215 247 A C 2.201 179.756 177.584 -0.048 0.000 1.181 247 A CA 0.770 52.798 52.037 -0.014 0.000 0.620 247 A CB -0.264 18.660 19.000 -0.127 0.000 0.821 247 A HN 0.091 nan 8.150 nan 0.000 0.443 248 R N -1.841 118.687 120.500 0.048 0.000 2.083 248 R HA -0.188 4.152 4.340 0.000 0.000 0.237 248 R C 2.187 178.566 176.300 0.131 0.000 1.137 248 R CA 1.915 58.063 56.100 0.080 0.000 0.951 248 R CB -0.614 29.808 30.300 0.204 0.000 0.851 248 R HN 0.730 nan 8.270 nan 0.000 0.434 249 Y N 1.699 122.056 120.300 0.096 0.000 2.145 249 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 249 Y C 2.584 178.505 175.900 0.035 0.000 1.145 249 Y CA 1.770 59.921 58.100 0.085 0.000 1.148 249 Y CB -0.428 38.073 38.460 0.068 0.000 0.981 249 Y HN 0.062 nan 8.280 nan 0.000 0.507 250 Q N -0.218 119.528 119.800 -0.089 0.000 2.062 250 Q HA -0.327 4.013 4.340 0.000 0.000 0.209 250 Q C 2.563 178.437 176.000 -0.210 0.000 0.996 250 Q CA 2.529 58.218 55.803 -0.190 0.000 0.859 250 Q CB -0.869 27.846 28.738 -0.037 0.000 0.920 250 Q HN 0.705 nan 8.270 nan 0.000 0.415 251 C N 0.223 119.442 119.300 -0.134 0.000 2.413 251 C HA -0.146 4.314 4.460 0.000 0.000 0.276 251 C C 2.609 177.528 174.990 -0.119 0.000 1.236 251 C CA 0.602 59.551 59.018 -0.115 0.000 1.735 251 C CB -1.171 26.509 27.740 -0.100 0.000 2.031 251 C HN 0.620 nan 8.230 nan 0.000 0.474 252 I N 1.687 122.184 120.570 -0.120 0.000 2.202 252 I HA -0.075 4.095 4.170 0.000 0.000 0.242 252 I C 2.985 179.013 176.117 -0.148 0.000 1.091 252 I CA 1.903 63.151 61.300 -0.087 0.000 1.368 252 I CB -1.841 36.163 38.000 0.006 0.000 1.058 252 I HN 0.440 nan 8.210 nan 0.000 0.410 253 A N 0.929 123.559 122.820 -0.316 0.000 1.972 253 A HA -0.075 4.245 4.320 0.000 0.000 0.219 253 A C 2.553 180.020 177.584 -0.194 0.000 1.169 253 A CA 1.787 53.631 52.037 -0.322 0.000 0.635 253 A CB -0.632 17.973 19.000 -0.659 0.000 0.810 253 A HN 0.423 nan 8.150 nan 0.000 0.446 254 A N -0.050 122.661 122.820 -0.181 0.000 1.898 254 A HA -0.043 4.277 4.320 0.000 0.000 0.216 254 A C 2.086 179.622 177.584 -0.080 0.000 1.181 254 A CA 1.422 53.391 52.037 -0.114 0.000 0.620 254 A CB -0.551 18.387 19.000 -0.104 0.000 0.819 254 A HN 0.485 nan 8.150 nan 0.000 0.442 255 I N -0.663 119.861 120.570 -0.076 0.000 2.179 255 I HA -0.327 3.843 4.170 0.000 0.000 0.242 255 I C 2.412 178.506 176.117 -0.038 0.000 1.088 255 I CA 1.256 62.527 61.300 -0.048 0.000 1.357 255 I CB -0.381 37.595 38.000 -0.039 0.000 1.051 255 I HN 0.366 nan 8.210 nan 0.000 0.409 256 C N 0.437 119.711 119.300 -0.044 0.000 2.450 256 C HA -0.114 4.346 4.460 0.000 0.000 0.279 256 C C 2.355 177.331 174.990 -0.023 0.000 1.335 256 C CA 0.437 59.440 59.018 -0.025 0.000 1.749 256 C CB -1.048 26.681 27.740 -0.018 0.000 1.963 256 C HN 0.511 nan 8.230 nan 0.000 0.501 257 D N 0.739 121.118 120.400 -0.036 0.000 2.144 257 D HA -0.097 4.543 4.640 0.000 0.000 0.199 257 D C 2.132 178.419 176.300 -0.021 0.000 0.984 257 D CA 1.090 55.074 54.000 -0.027 0.000 0.834 257 D CB -0.278 40.500 40.800 -0.036 0.000 0.955 257 D HN 0.299 nan 8.370 nan 0.000 0.465 258 V N 0.097 119.996 119.914 -0.024 0.000 2.488 258 V HA -0.095 4.025 4.120 0.000 0.000 0.246 258 V C 2.419 178.506 176.094 -0.012 0.000 1.046 258 V CA 0.738 63.027 62.300 -0.018 0.000 1.053 258 V CB 0.068 31.879 31.823 -0.020 0.000 0.679 258 V HN 0.045 nan 8.190 nan 0.000 0.458 259 V N 0.176 120.083 119.914 -0.011 0.000 2.599 259 V HA 0.017 4.137 4.120 0.000 0.000 0.245 259 V C 1.404 177.497 176.094 -0.002 0.000 1.046 259 V CA 1.197 63.494 62.300 -0.006 0.000 1.065 259 V CB 0.264 32.084 31.823 -0.006 0.000 0.703 259 V HN 0.678 nan 8.190 nan 0.000 0.464 260 S N 0.000 115.699 115.700 -0.001 0.000 2.498 260 S HA 0.000 4.470 4.470 0.000 0.000 0.327 260 S CA 0.000 58.202 58.200 0.003 0.000 1.107 260 S CB 0.000 63.204 63.200 0.006 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517