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 2a8y_1_L DATA FIRST_RESID 1 DATA SEQUENCE MIEQNEKASI GIIGGSGLYD PGIFSESKEI KVYTPYGQPS DFITIGKIGN DATA SEQUENCE KSVAFLPRHG RGHRIPPHKI NYRANIWALK ELGVRWVISV SAVGSLRMDY DATA SEQUENCE KLGDFVIPDQ FIDMTKNREY SFFDGPVVAH VSMADPFCNS LRKLAIETAK DATA SEQUENCE ELNIKTHESG TYICIEGPRF STRAESRTWR EVYKADIIGM TLVPEVNLAc DATA SEQUENCE EAQMCYATIA MVTDYDVFAE IPVTAEEVTR VMAENTEKAK KLLYALIQKL DATA SEQUENCE PEKPXXXXXX XcNSLKTALV 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 0.000 176.063 176.300 -0.394 0.000 1.140 1 M CA 0.000 55.018 55.300 -0.470 0.000 0.988 1 M CB 0.000 32.233 32.600 -0.611 0.000 1.302 2 I N -2.187 118.173 120.570 -0.351 0.000 2.686 2 I HA 0.775 4.946 4.170 0.001 0.000 0.295 2 I C 0.133 176.209 176.117 -0.069 0.000 1.114 2 I CA -0.968 60.225 61.300 -0.178 0.000 1.038 2 I CB 1.656 39.563 38.000 -0.155 0.000 1.238 2 I HN 0.016 nan 8.210 nan 0.000 0.420 3 E N 3.303 123.476 120.200 -0.045 0.000 2.299 3 E HA 0.205 4.555 4.350 0.001 0.000 0.272 3 E C -0.344 176.256 176.600 0.001 0.000 1.043 3 E CA -0.494 55.895 56.400 -0.017 0.000 0.895 3 E CB 0.953 30.640 29.700 -0.021 0.000 1.011 3 E HN 0.618 nan 8.360 nan 0.000 0.432 4 Q N 1.908 121.718 119.800 0.017 0.000 2.390 4 Q HA 0.211 4.552 4.340 0.001 0.000 0.249 4 Q C 0.124 176.130 176.000 0.011 0.000 0.996 4 Q CA -0.035 55.783 55.803 0.026 0.000 0.899 4 Q CB 0.622 29.388 28.738 0.047 0.000 1.216 4 Q HN 0.698 nan 8.270 nan 0.000 0.465 5 N N 1.798 120.501 118.700 0.005 0.000 2.422 5 N HA 0.004 4.744 4.740 0.001 0.000 0.181 5 N C -0.429 175.084 175.510 0.005 0.000 1.080 5 N CA 0.165 53.216 53.050 0.002 0.000 0.893 5 N CB 0.273 38.758 38.487 -0.003 0.000 0.973 5 N HN 0.394 nan 8.380 nan 0.000 0.456 6 E N 0.452 120.657 120.200 0.008 0.000 2.366 6 E HA 0.438 4.788 4.350 0.001 0.000 0.266 6 E C -0.058 176.554 176.600 0.019 0.000 1.051 6 E CA 0.097 56.504 56.400 0.012 0.000 0.884 6 E CB 0.863 30.570 29.700 0.011 0.000 1.006 6 E HN 0.445 nan 8.360 nan 0.000 0.417 7 K N -0.185 120.230 120.400 0.025 0.000 2.498 7 K HA 0.796 5.117 4.320 0.001 0.000 0.254 7 K C -1.131 175.497 176.600 0.047 0.000 0.933 7 K CA -0.355 55.950 56.287 0.030 0.000 0.806 7 K CB 2.184 34.697 32.500 0.023 0.000 1.301 7 K HN 0.628 nan 8.250 nan 0.000 0.432 8 A N 0.410 123.264 122.820 0.057 0.000 2.520 8 A HA 0.680 5.000 4.320 0.001 0.000 0.298 8 A C 0.655 178.292 177.584 0.088 0.000 1.051 8 A CA 0.276 52.362 52.037 0.082 0.000 0.690 8 A CB 1.452 20.514 19.000 0.104 0.000 1.281 8 A HN 1.652 nan 8.150 nan 0.000 0.402 9 S N 0.940 116.706 115.700 0.111 0.000 2.503 9 S HA 0.371 4.842 4.470 0.001 0.000 0.215 9 S C 0.348 175.087 174.600 0.233 0.000 1.003 9 S CA 0.347 58.637 58.200 0.150 0.000 0.910 9 S CB -0.328 62.974 63.200 0.170 0.000 0.790 9 S HN 0.560 nan 8.310 nan 0.000 0.514 10 I N 1.372 122.054 120.570 0.186 0.000 2.498 10 I HA 0.638 4.808 4.170 0.001 0.000 0.290 10 I C 0.004 176.211 176.117 0.150 0.000 1.032 10 I CA -0.955 60.458 61.300 0.188 0.000 1.073 10 I CB 2.142 40.188 38.000 0.077 0.000 1.251 10 I HN 0.211 nan 8.210 nan 0.000 0.426 11 G N 6.756 115.647 108.800 0.151 0.000 2.513 11 G HA2 0.719 4.680 3.960 0.001 0.000 0.317 11 G HA3 0.719 4.680 3.960 0.001 0.000 0.317 11 G C -0.965 173.997 174.900 0.103 0.000 1.277 11 G CA -0.345 44.833 45.100 0.129 0.000 0.955 11 G HN 0.313 nan 8.290 nan 0.000 0.484 12 I N 2.650 123.288 120.570 0.114 0.000 2.389 12 I HA 0.385 4.556 4.170 0.001 0.000 0.288 12 I C -0.327 175.781 176.117 -0.014 0.000 0.999 12 I CA -0.944 60.421 61.300 0.109 0.000 1.129 12 I CB 1.549 39.703 38.000 0.257 0.000 1.288 12 I HN 0.320 nan 8.210 nan 0.000 0.444 13 I N 5.231 125.777 120.570 -0.041 0.000 2.328 13 I HA 0.388 4.559 4.170 0.001 0.000 0.287 13 I C 0.801 176.881 176.117 -0.063 0.000 1.012 13 I CA -0.374 60.845 61.300 -0.135 0.000 1.195 13 I CB 1.727 39.705 38.000 -0.037 0.000 1.350 13 I HN 0.646 nan 8.210 nan 0.000 0.464 14 G N 4.068 112.784 108.800 -0.141 0.000 2.372 14 G HA2 0.549 4.510 3.960 0.001 0.000 0.283 14 G HA3 0.549 4.510 3.960 0.001 0.000 0.283 14 G C 0.205 175.175 174.900 0.116 0.000 1.177 14 G CA -0.248 44.938 45.100 0.143 0.000 0.842 14 G HN 0.704 nan 8.290 nan 0.000 0.503 15 G N 0.330 109.246 108.800 0.193 0.000 2.695 15 G HA2 0.453 4.413 3.960 0.001 0.000 0.213 15 G HA3 0.453 4.413 3.960 0.001 0.000 0.213 15 G C 0.327 175.432 174.900 0.343 0.000 1.406 15 G CA -0.353 44.899 45.100 0.253 0.000 1.049 15 G HN 0.721 nan 8.290 nan 0.000 0.573 16 S N -0.485 115.435 115.700 0.365 0.000 2.552 16 S HA 0.376 4.847 4.470 0.001 0.000 0.289 16 S C 1.374 176.127 174.600 0.256 0.000 1.304 16 S CA 1.007 59.404 58.200 0.328 0.000 1.063 16 S CB 0.600 63.963 63.200 0.272 0.000 0.848 16 S HN 1.938 nan 8.310 nan 0.000 0.499 17 G N 0.242 109.196 108.800 0.256 0.000 2.168 17 G HA2 -0.232 3.728 3.960 0.001 0.000 0.263 17 G HA3 -0.232 3.728 3.960 0.001 0.000 0.263 17 G C 0.263 175.288 174.900 0.208 0.000 0.977 17 G CA 0.291 45.508 45.100 0.195 0.000 0.659 17 G HN 1.500 nan 8.290 nan 0.000 0.533 18 L N -1.314 120.067 121.223 0.262 0.000 3.209 18 L HA 0.756 5.096 4.340 0.001 0.000 0.279 18 L C 1.393 178.472 176.870 0.349 0.000 1.301 18 L CA 0.557 55.553 54.840 0.260 0.000 1.004 18 L CB -1.104 41.111 42.059 0.261 0.000 1.402 18 L HN 0.439 nan 8.230 nan 0.000 0.577 19 Y N 0.575 121.018 120.300 0.237 0.000 2.224 19 Y HA -0.008 4.543 4.550 0.001 0.000 0.289 19 Y C 1.185 177.210 175.900 0.208 0.000 1.146 19 Y CA 2.046 60.308 58.100 0.270 0.000 1.182 19 Y CB 0.394 38.959 38.460 0.174 0.000 0.983 19 Y HN 0.643 nan 8.280 nan 0.000 0.524 20 D N 0.603 121.048 120.400 0.074 0.000 2.441 20 D HA 0.199 4.839 4.640 0.001 0.000 0.231 20 D C -1.839 174.344 176.300 -0.195 0.000 1.073 20 D CA -2.580 51.344 54.000 -0.126 0.000 0.850 20 D CB 1.261 42.079 40.800 0.029 0.000 1.062 20 D HN 0.053 nan 8.370 nan 0.000 0.524 21 P HA 0.058 nan 4.420 nan 0.000 0.226 21 P C 0.894 178.074 177.300 -0.200 0.000 1.153 21 P CA 0.695 63.569 63.100 -0.378 0.000 0.777 21 P CB 0.045 31.312 31.700 -0.722 0.000 0.794 22 G N 1.357 110.068 108.800 -0.149 0.000 2.356 22 G HA2 -0.242 3.719 3.960 0.001 0.000 0.296 22 G HA3 -0.242 3.719 3.960 0.001 0.000 0.296 22 G C 0.635 175.473 174.900 -0.103 0.000 1.022 22 G CA 0.673 45.723 45.100 -0.083 0.000 0.961 22 G HN 0.574 nan 8.290 nan 0.000 0.510 23 I N -5.280 115.196 120.570 -0.156 0.000 4.456 23 I HA 0.528 4.699 4.170 0.001 0.000 0.329 23 I C 0.521 176.549 176.117 -0.149 0.000 1.313 23 I CA -0.681 60.528 61.300 -0.152 0.000 1.205 23 I CB 0.246 38.086 38.000 -0.267 0.000 1.179 23 I HN -0.052 nan 8.210 nan 0.000 0.419 24 F N 1.810 121.755 119.950 -0.009 0.000 2.375 24 F HA 0.436 4.963 4.527 0.001 0.000 0.333 24 F C 1.543 177.349 175.800 0.010 0.000 1.104 24 F CA 0.058 58.061 58.000 0.005 0.000 1.149 24 F CB 1.510 40.494 39.000 -0.026 0.000 1.190 24 F HN -0.144 nan 8.300 nan 0.000 0.533 25 S N 0.692 116.538 115.700 0.243 0.000 2.433 25 S HA 0.174 4.644 4.470 0.001 0.000 0.216 25 S C 0.659 175.327 174.600 0.113 0.000 1.031 25 S CA 0.647 58.928 58.200 0.135 0.000 0.931 25 S CB -0.111 63.154 63.200 0.108 0.000 0.875 25 S HN 0.663 nan 8.310 nan 0.000 0.553 26 E N 0.990 121.259 120.200 0.114 0.000 2.212 26 E HA 0.713 5.063 4.350 0.001 0.000 0.268 26 E C -0.468 176.142 176.600 0.017 0.000 0.902 26 E CA -0.599 55.834 56.400 0.054 0.000 0.779 26 E CB 1.718 31.443 29.700 0.042 0.000 1.172 26 E HN 0.447 nan 8.360 nan 0.000 0.409 27 S N -0.009 115.650 115.700 -0.070 0.000 2.611 27 S HA 0.781 5.252 4.470 0.001 0.000 0.268 27 S C -0.903 173.605 174.600 -0.153 0.000 1.156 27 S CA -0.478 57.593 58.200 -0.214 0.000 0.817 27 S CB 1.217 64.082 63.200 -0.558 0.000 1.122 27 S HN 1.124 nan 8.310 nan 0.000 0.466 28 K N 0.062 120.363 120.400 -0.165 0.000 2.533 28 K HA 0.645 4.965 4.320 0.001 0.000 0.272 28 K C -1.564 174.991 176.600 -0.074 0.000 0.985 28 K CA -0.932 55.304 56.287 -0.085 0.000 0.876 28 K CB 1.863 34.334 32.500 -0.049 0.000 1.452 28 K HN 0.657 nan 8.250 nan 0.000 0.439 29 E N 1.931 122.130 120.200 -0.002 0.000 2.166 29 E HA 0.393 4.744 4.350 0.001 0.000 0.275 29 E C -0.479 176.125 176.600 0.008 0.000 0.941 29 E CA -0.869 55.572 56.400 0.068 0.000 0.784 29 E CB 1.661 31.491 29.700 0.216 0.000 1.115 29 E HN 0.538 nan 8.360 nan 0.000 0.399 30 I N -1.178 119.373 120.570 -0.033 0.000 2.785 30 I HA 0.533 4.703 4.170 0.001 0.000 0.302 30 I C -0.738 175.210 176.117 -0.281 0.000 1.069 30 I CA -1.219 59.985 61.300 -0.159 0.000 1.045 30 I CB 1.908 39.861 38.000 -0.080 0.000 1.236 30 I HN 0.126 nan 8.210 nan 0.000 0.429 31 K N 3.374 123.525 120.400 -0.414 0.000 2.211 31 K HA 0.627 4.947 4.320 0.001 0.000 0.275 31 K C -1.212 175.321 176.600 -0.113 0.000 1.024 31 K CA -0.665 55.398 56.287 -0.374 0.000 0.887 31 K CB 2.165 34.380 32.500 -0.475 0.000 1.084 31 K HN 0.442 nan 8.250 nan 0.000 0.463 32 V N 4.142 124.047 119.914 -0.014 0.000 2.417 32 V HA 0.133 4.253 4.120 0.001 0.000 0.291 32 V C -0.612 175.535 176.094 0.088 0.000 1.024 32 V CA -1.037 61.300 62.300 0.061 0.000 0.861 32 V CB 0.812 32.687 31.823 0.086 0.000 0.985 32 V HN 0.632 nan 8.190 nan 0.000 0.436 33 Y N 4.553 124.882 120.300 0.048 0.000 2.511 33 Y HA 0.435 4.986 4.550 0.001 0.000 0.332 33 Y C 0.621 176.573 175.900 0.086 0.000 1.177 33 Y CA 0.721 58.846 58.100 0.041 0.000 1.422 33 Y CB 0.850 39.328 38.460 0.031 0.000 1.271 33 Y HN 0.822 nan 8.280 nan 0.000 0.550 34 T N 4.917 118.873 114.554 -0.998 0.000 2.900 34 T HA 0.411 4.761 4.350 0.001 0.000 0.303 34 T C -2.585 171.321 174.700 -1.323 0.000 1.142 34 T CA -1.992 59.548 62.100 -0.933 0.000 1.007 34 T CB 2.259 70.914 68.868 -0.356 0.000 1.156 34 T HN 0.444 nan 8.240 nan 0.000 0.490 35 P HA 0.153 nan 4.420 nan 0.000 0.249 35 P C 0.061 176.804 177.300 -0.928 0.000 1.229 35 P CA 0.231 62.758 63.100 -0.956 0.000 0.788 35 P CB -0.283 30.810 31.700 -1.012 0.000 1.072 36 Y N -0.353 119.647 120.300 -0.500 0.000 2.507 36 Y HA 0.387 4.938 4.550 0.001 0.000 0.254 36 Y C 1.770 177.531 175.900 -0.231 0.000 1.171 36 Y CA 0.422 58.350 58.100 -0.287 0.000 1.238 36 Y CB 0.374 38.714 38.460 -0.200 0.000 1.148 36 Y HN 0.081 nan 8.280 nan 0.000 0.525 37 G N 0.282 108.961 108.800 -0.202 0.000 2.484 37 G HA2 -0.198 3.762 3.960 0.001 0.000 0.225 37 G HA3 -0.198 3.762 3.960 0.001 0.000 0.225 37 G C -0.831 174.005 174.900 -0.106 0.000 1.250 37 G CA -0.949 44.067 45.100 -0.140 0.000 0.926 37 G HN 0.016 nan 8.290 nan 0.000 0.581 38 Q N 1.506 121.272 119.800 -0.056 0.000 2.293 38 Q HA 0.373 4.714 4.340 0.001 0.000 0.263 38 Q C -2.073 173.913 176.000 -0.023 0.000 1.002 38 Q CA -1.056 54.731 55.803 -0.026 0.000 0.910 38 Q CB 1.071 29.802 28.738 -0.012 0.000 1.185 38 Q HN 0.301 nan 8.270 nan 0.000 0.401 39 P HA 0.083 nan 4.420 nan 0.000 0.274 39 P C 0.538 177.821 177.300 -0.028 0.000 1.260 39 P CA -0.130 62.965 63.100 -0.008 0.000 0.793 39 P CB 0.652 32.373 31.700 0.035 0.000 1.048 40 S N -1.226 114.430 115.700 -0.074 0.000 2.419 40 S HA -0.096 4.374 4.470 0.001 0.000 0.235 40 S C 0.625 175.203 174.600 -0.037 0.000 1.019 40 S CA 1.506 59.652 58.200 -0.090 0.000 0.982 40 S CB -0.469 62.642 63.200 -0.148 0.000 0.789 40 S HN 0.618 nan 8.310 nan 0.000 0.490 41 D N -2.125 118.278 120.400 0.005 0.000 2.713 41 D HA 0.302 4.942 4.640 0.001 0.000 0.306 41 D C -1.288 175.116 176.300 0.174 0.000 1.299 41 D CA -0.781 53.232 54.000 0.022 0.000 0.823 41 D CB 0.259 41.088 40.800 0.049 0.000 1.353 41 D HN -0.148 nan 8.370 nan 0.000 0.447 42 F N 0.674 120.644 119.950 0.033 0.000 2.490 42 F HA 0.326 4.854 4.527 0.001 0.000 0.336 42 F C 1.108 176.916 175.800 0.013 0.000 1.178 42 F CA -0.308 57.705 58.000 0.023 0.000 1.301 42 F CB 0.070 39.088 39.000 0.030 0.000 1.175 42 F HN 0.128 nan 8.300 nan 0.000 0.593 43 I N 1.627 122.315 120.570 0.197 0.000 2.342 43 I HA 0.126 4.296 4.170 0.001 0.000 0.291 43 I C 0.084 176.256 176.117 0.091 0.000 1.010 43 I CA -0.295 61.071 61.300 0.110 0.000 1.308 43 I CB 1.003 39.048 38.000 0.075 0.000 1.400 43 I HN 0.410 nan 8.210 nan 0.000 0.488 44 T N 7.627 122.242 114.554 0.101 0.000 2.749 44 T HA 0.422 4.773 4.350 0.001 0.000 0.295 44 T C -0.228 174.396 174.700 -0.127 0.000 0.936 44 T CA -0.003 62.065 62.100 -0.054 0.000 1.060 44 T CB 0.615 69.430 68.868 -0.089 0.000 0.904 44 T HN 0.349 nan 8.240 nan 0.000 0.500 45 I N 2.643 123.095 120.570 -0.196 0.000 2.509 45 I HA 0.769 4.939 4.170 0.001 0.000 0.293 45 I C 0.038 176.043 176.117 -0.187 0.000 1.020 45 I CA -0.074 61.166 61.300 -0.100 0.000 1.088 45 I CB 1.315 39.312 38.000 -0.005 0.000 1.267 45 I HN 0.764 nan 8.210 nan 0.000 0.430 46 G N 5.817 114.633 108.800 0.026 0.000 2.523 46 G HA2 0.334 4.295 3.960 0.001 0.000 0.291 46 G HA3 0.334 4.295 3.960 0.001 0.000 0.291 46 G C -1.999 173.071 174.900 0.282 0.000 1.450 46 G CA -0.795 44.374 45.100 0.115 0.000 0.790 46 G HN 0.363 nan 8.290 nan 0.000 0.496 47 K N 0.487 121.007 120.400 0.200 0.000 2.156 47 K HA 0.592 4.913 4.320 0.001 0.000 0.271 47 K C -0.626 176.045 176.600 0.119 0.000 0.995 47 K CA -0.629 55.740 56.287 0.136 0.000 0.890 47 K CB 1.988 34.536 32.500 0.079 0.000 1.073 47 K HN 0.277 nan 8.250 nan 0.000 0.454 48 I N 1.489 122.080 120.570 0.034 0.000 2.498 48 I HA 0.240 4.411 4.170 0.001 0.000 0.290 48 I C 1.228 177.288 176.117 -0.095 0.000 1.032 48 I CA -0.085 61.183 61.300 -0.054 0.000 1.073 48 I CB 0.737 38.627 38.000 -0.184 0.000 1.251 48 I HN 0.859 nan 8.210 nan 0.000 0.426 49 G N 4.865 113.611 108.800 -0.091 0.000 2.634 49 G HA2 -0.429 3.532 3.960 0.001 0.000 0.309 49 G HA3 -0.429 3.532 3.960 0.001 0.000 0.309 49 G C 0.553 175.425 174.900 -0.045 0.000 1.265 49 G CA 0.815 45.862 45.100 -0.088 0.000 0.998 49 G HN 0.926 nan 8.290 nan 0.000 0.551 50 N N 0.643 119.313 118.700 -0.050 0.000 2.251 50 N HA 0.406 5.146 4.740 0.001 0.000 0.217 50 N C 0.593 176.094 175.510 -0.015 0.000 1.124 50 N CA 1.195 54.231 53.050 -0.022 0.000 0.843 50 N CB 0.021 38.497 38.487 -0.019 0.000 1.024 50 N HN 0.637 nan 8.380 nan 0.000 0.501 51 K N 0.155 120.538 120.400 -0.028 0.000 2.164 51 K HA 0.432 4.752 4.320 0.001 0.000 0.258 51 K C -0.746 175.870 176.600 0.027 0.000 0.951 51 K CA -0.456 55.825 56.287 -0.010 0.000 0.844 51 K CB 1.814 34.282 32.500 -0.053 0.000 1.099 51 K HN 0.173 nan 8.250 nan 0.000 0.435 52 S N 1.673 117.405 115.700 0.054 0.000 2.475 52 S HA 0.407 4.878 4.470 0.001 0.000 0.281 52 S C -0.509 174.159 174.600 0.114 0.000 1.198 52 S CA -0.622 57.631 58.200 0.088 0.000 1.063 52 S CB 0.364 63.610 63.200 0.077 0.000 0.972 52 S HN 0.287 nan 8.310 nan 0.000 0.486 53 V N 3.715 123.738 119.914 0.183 0.000 2.680 53 V HA 0.838 4.958 4.120 0.001 0.000 0.309 53 V C 0.079 176.377 176.094 0.339 0.000 1.052 53 V CA -0.878 61.551 62.300 0.215 0.000 0.908 53 V CB 1.638 33.538 31.823 0.128 0.000 1.001 53 V HN 1.024 nan 8.190 nan 0.000 0.431 54 A N 3.919 126.904 122.820 0.275 0.000 2.330 54 A HA 0.888 5.209 4.320 0.001 0.000 0.327 54 A C -1.281 176.508 177.584 0.342 0.000 1.155 54 A CA -0.396 51.802 52.037 0.268 0.000 0.803 54 A CB 1.021 20.113 19.000 0.154 0.000 1.208 54 A HN 0.860 nan 8.150 nan 0.000 0.477 55 F N 2.576 122.665 119.950 0.232 0.000 2.520 55 F HA 0.751 5.278 4.527 0.001 0.000 0.322 55 F C -1.134 174.721 175.800 0.092 0.000 1.103 55 F CA -1.043 57.072 58.000 0.192 0.000 0.926 55 F CB 1.612 40.817 39.000 0.342 0.000 1.154 55 F HN 0.612 nan 8.300 nan 0.000 0.453 56 L N 8.267 128.909 121.223 -0.969 0.000 2.464 56 L HA 0.673 5.013 4.340 0.001 0.000 0.266 56 L C -2.913 173.348 176.870 -1.015 0.000 0.965 56 L CA -2.040 52.368 54.840 -0.721 0.000 0.833 56 L CB 2.963 44.850 42.059 -0.287 0.000 1.296 56 L HN 0.420 nan 8.230 nan 0.000 0.405 57 P HA 0.264 nan 4.420 nan 0.000 0.297 57 P C -0.256 176.925 177.300 -0.197 0.000 1.342 57 P CA -0.618 62.303 63.100 -0.298 0.000 0.801 57 P CB 1.169 32.889 31.700 0.033 0.000 0.920 58 R N 3.602 123.952 120.500 -0.249 0.000 2.152 58 R HA -0.120 4.220 4.340 0.001 0.000 0.232 58 R C 0.834 176.873 176.300 -0.435 0.000 1.117 58 R CA 1.202 57.089 56.100 -0.354 0.000 0.981 58 R CB -0.773 29.284 30.300 -0.405 0.000 0.870 58 R HN 0.506 nan 8.270 nan 0.000 0.451 59 H N 0.496 119.449 119.070 -0.194 0.000 2.539 59 H HA 0.231 4.787 4.556 0.001 0.000 0.269 59 H C 1.025 176.261 175.328 -0.152 0.000 0.980 59 H CA 0.726 56.603 56.048 -0.285 0.000 1.152 59 H CB 0.352 29.681 29.762 -0.720 0.000 1.407 59 H HN 0.518 nan 8.280 nan 0.000 0.564 60 G N 0.631 109.455 108.800 0.040 0.000 2.855 60 G HA2 -0.263 3.698 3.960 0.001 0.000 0.352 60 G HA3 -0.263 3.698 3.960 0.001 0.000 0.352 60 G C 0.095 175.103 174.900 0.179 0.000 1.415 60 G CA -0.193 44.969 45.100 0.103 0.000 0.871 60 G HN 0.728 nan 8.290 nan 0.000 0.543 61 R N -0.215 120.351 120.500 0.109 0.000 2.538 61 R HA 0.623 4.964 4.340 0.001 0.000 0.282 61 R C 2.308 178.467 176.300 -0.236 0.000 1.009 61 R CA 1.544 57.494 56.100 -0.250 0.000 1.063 61 R CB -0.591 29.614 30.300 -0.159 0.000 0.945 61 R HN 2.865 nan 8.270 nan 0.000 0.414 62 G N 0.750 109.330 108.800 -0.367 0.000 2.168 62 G HA2 -0.325 3.636 3.960 0.001 0.000 0.257 62 G HA3 -0.325 3.636 3.960 0.001 0.000 0.257 62 G C 0.533 175.446 174.900 0.022 0.000 0.997 62 G CA 1.463 46.471 45.100 -0.154 0.000 0.708 62 G HN 2.491 nan 8.290 nan 0.000 0.520 63 H N -0.947 118.091 119.070 -0.054 0.000 2.604 63 H HA -0.265 4.292 4.556 0.001 0.000 0.321 63 H C 1.907 177.229 175.328 -0.010 0.000 1.132 63 H CA 1.679 57.732 56.048 0.009 0.000 1.129 63 H CB -0.406 29.326 29.762 -0.050 0.000 1.526 63 H HN 0.887 nan 8.280 nan 0.000 0.415 64 R N 0.445 120.994 120.500 0.083 0.000 2.276 64 R HA 0.162 4.502 4.340 0.001 0.000 0.196 64 R C 0.156 176.477 176.300 0.036 0.000 0.961 64 R CA 0.845 56.973 56.100 0.046 0.000 1.024 64 R CB 0.555 30.852 30.300 -0.005 0.000 0.940 64 R HN 0.344 nan 8.270 nan 0.000 0.480 65 I N 3.541 124.133 120.570 0.037 0.000 2.382 65 I HA 0.377 4.547 4.170 0.001 0.000 0.286 65 I C -2.302 173.864 176.117 0.081 0.000 1.002 65 I CA -3.060 58.236 61.300 -0.007 0.000 1.135 65 I CB 1.991 39.939 38.000 -0.086 0.000 1.288 65 I HN -0.084 nan 8.210 nan 0.000 0.448 66 P HA 0.263 nan 4.420 nan 0.000 0.276 66 P C -2.374 174.950 177.300 0.040 0.000 1.252 66 P CA -1.640 61.507 63.100 0.079 0.000 0.802 66 P CB 0.535 32.250 31.700 0.024 0.000 1.035 67 P HA -0.207 nan 4.420 nan 0.000 0.216 67 P C 1.502 178.916 177.300 0.190 0.000 1.153 67 P CA 1.821 65.050 63.100 0.215 0.000 0.858 67 P CB -0.628 31.245 31.700 0.287 0.000 0.789 68 H N -1.601 117.532 119.070 0.104 0.000 2.546 68 H HA 0.137 4.693 4.556 0.001 0.000 0.277 68 H C 0.909 176.270 175.328 0.054 0.000 1.004 68 H CA 0.851 56.948 56.048 0.082 0.000 1.231 68 H CB -0.319 29.469 29.762 0.044 0.000 1.382 68 H HN 0.075 nan 8.280 nan 0.000 0.580 69 K N 0.938 121.129 120.400 -0.348 0.000 2.358 69 K HA 0.292 4.613 4.320 0.001 0.000 0.200 69 K C 0.586 177.053 176.600 -0.221 0.000 1.030 69 K CA -0.380 55.748 56.287 -0.267 0.000 1.097 69 K CB 0.956 33.251 32.500 -0.342 0.000 0.862 69 K HN 0.279 nan 8.250 nan 0.000 0.534 70 I N 2.455 122.855 120.570 -0.283 0.000 2.648 70 I HA -0.065 4.106 4.170 0.001 0.000 0.284 70 I C 0.846 176.662 176.117 -0.502 0.000 1.153 70 I CA -0.084 60.901 61.300 -0.524 0.000 1.426 70 I CB 0.260 37.671 38.000 -0.982 0.000 1.381 70 I HN -0.064 nan 8.210 nan 0.000 0.571 71 N N 6.134 124.607 118.700 -0.378 0.000 2.968 71 N HA 0.062 4.802 4.740 0.001 0.000 0.271 71 N C 0.515 175.877 175.510 -0.246 0.000 1.174 71 N CA 0.095 53.010 53.050 -0.225 0.000 1.096 71 N CB 0.044 38.449 38.487 -0.137 0.000 1.403 71 N HN 0.380 nan 8.380 nan 0.000 0.522 72 Y N 1.210 121.402 120.300 -0.180 0.000 2.224 72 Y HA -0.113 4.437 4.550 0.001 0.000 0.289 72 Y C 2.219 177.996 175.900 -0.205 0.000 1.146 72 Y CA 1.236 59.222 58.100 -0.190 0.000 1.182 72 Y CB 0.139 38.454 38.460 -0.243 0.000 0.983 72 Y HN 0.345 nan 8.280 nan 0.000 0.524 73 R N -0.252 120.144 120.500 -0.173 0.000 2.075 73 R HA -0.129 4.211 4.340 0.001 0.000 0.232 73 R C 2.548 178.887 176.300 0.064 0.000 1.126 73 R CA 1.125 57.027 56.100 -0.330 0.000 0.963 73 R CB -0.602 29.146 30.300 -0.921 0.000 0.858 73 R HN 0.332 nan 8.270 nan 0.000 0.435 74 A N 1.524 124.368 122.820 0.040 0.000 1.930 74 A HA -0.170 4.151 4.320 0.001 0.000 0.217 74 A C 1.719 179.399 177.584 0.160 0.000 1.175 74 A CA 1.436 53.559 52.037 0.144 0.000 0.627 74 A CB -0.403 18.623 19.000 0.043 0.000 0.815 74 A HN 0.236 nan 8.150 nan 0.000 0.443 75 N N 0.288 119.031 118.700 0.071 0.000 2.084 75 N HA -0.100 4.640 4.740 0.001 0.000 0.190 75 N C 1.543 177.141 175.510 0.147 0.000 1.030 75 N CA 1.429 54.516 53.050 0.062 0.000 0.849 75 N CB -0.347 38.122 38.487 -0.030 0.000 1.012 75 N HN 0.369 nan 8.380 nan 0.000 0.423 76 I N -0.035 120.664 120.570 0.215 0.000 2.353 76 I HA -0.194 3.977 4.170 0.001 0.000 0.248 76 I C 2.268 178.572 176.117 0.310 0.000 1.119 76 I CA 0.525 61.990 61.300 0.276 0.000 1.417 76 I CB -1.020 37.182 38.000 0.336 0.000 1.078 76 I HN 0.333 nan 8.210 nan 0.000 0.421 77 W N 2.381 123.812 121.300 0.218 0.000 2.358 77 W HA -0.215 4.445 4.660 0.001 0.000 0.303 77 W C 2.505 179.051 176.519 0.046 0.000 1.208 77 W CA 2.195 59.586 57.345 0.076 0.000 1.274 77 W CB -0.134 29.421 29.460 0.159 0.000 1.138 77 W HN 0.143 nan 8.180 nan 0.000 0.515 78 A N 0.759 123.786 122.820 0.345 0.000 1.902 78 A HA -0.198 4.122 4.320 0.001 0.000 0.217 78 A C 2.234 179.881 177.584 0.106 0.000 1.181 78 A CA 1.812 53.980 52.037 0.217 0.000 0.623 78 A CB -1.142 17.953 19.000 0.158 0.000 0.818 78 A HN 0.336 nan 8.150 nan 0.000 0.443 79 L N -1.098 120.179 121.223 0.091 0.000 2.093 79 L HA -0.168 4.173 4.340 0.001 0.000 0.208 79 L C 2.593 179.465 176.870 0.004 0.000 1.085 79 L CA 1.725 56.601 54.840 0.060 0.000 0.755 79 L CB -0.389 41.720 42.059 0.083 0.000 0.904 79 L HN 0.329 nan 8.230 nan 0.000 0.435 80 K N 0.368 120.729 120.400 -0.065 0.000 2.057 80 K HA -0.184 4.137 4.320 0.001 0.000 0.207 80 K C 2.018 178.502 176.600 -0.195 0.000 1.049 80 K CA 1.283 57.462 56.287 -0.180 0.000 0.931 80 K CB -0.055 32.222 32.500 -0.372 0.000 0.714 80 K HN 0.091 nan 8.250 nan 0.000 0.440 81 E N 0.262 120.353 120.200 -0.182 0.000 2.153 81 E HA -0.129 4.221 4.350 0.001 0.000 0.194 81 E C 1.746 178.329 176.600 -0.029 0.000 0.988 81 E CA 0.920 57.262 56.400 -0.096 0.000 0.811 81 E CB -0.061 29.663 29.700 0.040 0.000 0.746 81 E HN 0.376 nan 8.360 nan 0.000 0.466 82 L N -0.627 120.593 121.223 -0.006 0.000 2.554 82 L HA 0.080 4.421 4.340 0.001 0.000 0.226 82 L C 1.301 178.175 176.870 0.006 0.000 1.137 82 L CA 0.498 55.347 54.840 0.015 0.000 0.863 82 L CB -0.103 41.980 42.059 0.040 0.000 0.985 82 L HN 0.207 nan 8.230 nan 0.000 0.451 83 G N 0.054 108.842 108.800 -0.021 0.000 2.132 83 G HA2 -0.240 3.721 3.960 0.001 0.000 0.234 83 G HA3 -0.240 3.721 3.960 0.001 0.000 0.234 83 G C 0.223 175.124 174.900 0.001 0.000 0.989 83 G CA -0.030 45.057 45.100 -0.022 0.000 0.676 83 G HN 0.079 nan 8.290 nan 0.000 0.522 84 V N -0.116 119.808 119.914 0.017 0.000 2.599 84 V HA 0.491 4.611 4.120 0.001 0.000 0.300 84 V C 1.671 177.779 176.094 0.024 0.000 1.034 84 V CA 1.766 64.100 62.300 0.055 0.000 1.115 84 V CB 0.826 32.697 31.823 0.080 0.000 0.934 84 V HN 0.846 nan 8.190 nan 0.000 0.485 85 R N 3.355 123.873 120.500 0.030 0.000 2.287 85 R HA 0.211 4.552 4.340 0.001 0.000 0.197 85 R C 0.048 176.260 176.300 -0.147 0.000 0.900 85 R CA 0.144 56.169 56.100 -0.124 0.000 1.052 85 R CB 0.072 30.209 30.300 -0.271 0.000 1.117 85 R HN 0.755 nan 8.270 nan 0.000 0.568 86 W N -0.449 120.872 121.300 0.035 0.000 2.587 86 W HA 0.652 5.312 4.660 0.001 0.000 0.324 86 W C -0.882 175.660 176.519 0.037 0.000 1.040 86 W CA -1.026 56.341 57.345 0.036 0.000 1.222 86 W CB 2.276 31.743 29.460 0.011 0.000 1.381 86 W HN -0.113 nan 8.180 nan 0.000 0.483 87 V N 5.397 125.480 119.914 0.281 0.000 2.407 87 V HA 0.418 4.539 4.120 0.001 0.000 0.291 87 V C -0.299 175.780 176.094 -0.025 0.000 1.018 87 V CA -0.933 61.455 62.300 0.147 0.000 0.842 87 V CB 1.283 33.245 31.823 0.232 0.000 0.996 87 V HN 0.400 nan 8.190 nan 0.000 0.426 88 I N 3.895 124.438 120.570 -0.046 0.000 2.330 88 I HA 0.404 4.574 4.170 0.001 0.000 0.289 88 I C 0.369 176.400 176.117 -0.143 0.000 1.001 88 I CA 0.025 61.254 61.300 -0.119 0.000 1.193 88 I CB 1.780 39.741 38.000 -0.064 0.000 1.345 88 I HN 0.614 nan 8.210 nan 0.000 0.461 89 S N 6.113 121.661 115.700 -0.254 0.000 2.489 89 S HA 0.639 5.110 4.470 0.001 0.000 0.291 89 S C -0.639 173.953 174.600 -0.012 0.000 1.151 89 S CA -0.498 57.625 58.200 -0.129 0.000 1.082 89 S CB 1.125 64.217 63.200 -0.180 0.000 1.019 89 S HN 0.330 nan 8.310 nan 0.000 0.492 90 V N 4.811 124.767 119.914 0.070 0.000 2.409 90 V HA 0.735 4.855 4.120 0.001 0.000 0.291 90 V C -0.164 176.030 176.094 0.167 0.000 1.020 90 V CA -0.495 61.881 62.300 0.127 0.000 0.848 90 V CB 1.200 33.112 31.823 0.150 0.000 0.990 90 V HN 1.024 nan 8.190 nan 0.000 0.430 91 S N 3.568 119.384 115.700 0.194 0.000 2.556 91 S HA 0.898 5.368 4.470 0.001 0.000 0.271 91 S C -0.567 174.159 174.600 0.209 0.000 1.135 91 S CA -0.446 57.890 58.200 0.226 0.000 0.858 91 S CB 2.089 65.455 63.200 0.276 0.000 1.114 91 S HN 1.286 nan 8.310 nan 0.000 0.468 92 A N 1.385 124.326 122.820 0.202 0.000 2.328 92 A HA 0.758 5.078 4.320 0.001 0.000 0.284 92 A C 0.203 177.868 177.584 0.135 0.000 1.160 92 A CA -0.387 51.735 52.037 0.140 0.000 0.818 92 A CB -0.072 19.013 19.000 0.142 0.000 1.087 92 A HN 1.929 nan 8.150 nan 0.000 0.504 93 V N 0.150 120.104 119.914 0.066 0.000 3.040 93 V HA 0.955 5.075 4.120 0.001 0.000 0.312 93 V C 0.289 176.374 176.094 -0.016 0.000 1.115 93 V CA -0.263 62.044 62.300 0.011 0.000 0.998 93 V CB 1.384 33.185 31.823 -0.037 0.000 1.042 93 V HN 1.277 nan 8.190 nan 0.000 0.433 94 G N 0.653 109.439 108.800 -0.023 0.000 2.400 94 G HA2 0.509 4.470 3.960 0.001 0.000 0.301 94 G HA3 0.509 4.470 3.960 0.001 0.000 0.301 94 G C -0.274 174.638 174.900 0.020 0.000 1.154 94 G CA -0.075 45.016 45.100 -0.015 0.000 0.852 94 G HN 1.205 nan 8.290 nan 0.000 0.511 95 S N 0.649 116.369 115.700 0.034 0.000 2.499 95 S HA 0.293 4.763 4.470 0.001 0.000 0.279 95 S C 1.089 175.814 174.600 0.207 0.000 1.219 95 S CA -0.797 57.469 58.200 0.110 0.000 1.062 95 S CB 0.715 63.986 63.200 0.119 0.000 0.978 95 S HN 0.417 nan 8.310 nan 0.000 0.489 96 L N 4.614 125.922 121.223 0.143 0.000 2.607 96 L HA 0.302 4.642 4.340 0.001 0.000 0.228 96 L C 0.926 177.729 176.870 -0.112 0.000 1.123 96 L CA -0.073 54.878 54.840 0.186 0.000 0.890 96 L CB -0.206 41.971 42.059 0.196 0.000 1.103 96 L HN 0.613 nan 8.230 nan 0.000 0.468 97 R N -1.551 118.864 120.500 -0.141 0.000 2.670 97 R HA 0.647 4.987 4.340 0.001 0.000 0.289 97 R C 0.331 176.547 176.300 -0.141 0.000 0.965 97 R CA -0.427 55.506 56.100 -0.278 0.000 0.899 97 R CB 1.265 31.291 30.300 -0.457 0.000 1.173 97 R HN -0.131 nan 8.270 nan 0.000 0.456 98 M N 1.110 120.606 119.600 -0.173 0.000 2.595 98 M HA -0.025 4.456 4.480 0.001 0.000 0.248 98 M C 1.063 177.354 176.300 -0.014 0.000 1.119 98 M CA 1.615 56.843 55.300 -0.121 0.000 1.079 98 M CB -0.997 31.475 32.600 -0.213 0.000 1.472 98 M HN 0.822 nan 8.290 nan 0.000 0.501 99 D N -1.920 118.467 120.400 -0.022 0.000 2.348 99 D HA -0.023 4.617 4.640 0.001 0.000 0.211 99 D C 0.430 176.903 176.300 0.288 0.000 0.998 99 D CA 0.090 54.138 54.000 0.081 0.000 0.873 99 D CB -0.555 40.266 40.800 0.034 0.000 0.925 99 D HN 0.712 nan 8.370 nan 0.000 0.524 100 Y N 0.659 121.002 120.300 0.071 0.000 2.326 100 Y HA 0.361 4.912 4.550 0.001 0.000 0.324 100 Y C 1.084 177.111 175.900 0.213 0.000 1.291 100 Y CA -0.829 57.321 58.100 0.083 0.000 1.348 100 Y CB 1.084 39.524 38.460 -0.033 0.000 1.294 100 Y HN -0.407 nan 8.280 nan 0.000 0.525 101 K N 1.517 122.096 120.400 0.298 0.000 2.385 101 K HA 0.417 4.737 4.320 0.001 0.000 0.248 101 K C -1.224 175.363 176.600 -0.022 0.000 0.955 101 K CA -0.944 55.458 56.287 0.191 0.000 0.816 101 K CB 2.164 34.756 32.500 0.154 0.000 1.250 101 K HN 0.470 nan 8.250 nan 0.000 0.434 102 L N 1.234 122.386 121.223 -0.118 0.000 2.525 102 L HA -0.014 4.326 4.340 0.001 0.000 0.278 102 L C 1.368 178.159 176.870 -0.132 0.000 1.218 102 L CA 1.034 55.756 54.840 -0.197 0.000 0.878 102 L CB -0.155 41.816 42.059 -0.148 0.000 1.127 102 L HN 1.137 nan 8.230 nan 0.000 0.492 103 G N 1.396 110.080 108.800 -0.194 0.000 2.217 103 G HA2 -0.232 3.729 3.960 0.001 0.000 0.246 103 G HA3 -0.232 3.729 3.960 0.001 0.000 0.246 103 G C 0.100 174.795 174.900 -0.341 0.000 0.990 103 G CA -0.138 44.815 45.100 -0.245 0.000 0.627 103 G HN 0.627 nan 8.290 nan 0.000 0.522 104 D N 0.365 120.628 120.400 -0.229 0.000 2.399 104 D HA 0.525 5.166 4.640 0.001 0.000 0.241 104 D C 0.523 176.627 176.300 -0.326 0.000 1.133 104 D CA 0.163 54.048 54.000 -0.190 0.000 0.890 104 D CB 0.347 41.116 40.800 -0.051 0.000 1.201 104 D HN 0.125 nan 8.370 nan 0.000 0.432 105 F N 0.182 120.081 119.950 -0.086 0.000 2.399 105 F HA 0.451 4.978 4.527 0.001 0.000 0.328 105 F C 0.450 176.222 175.800 -0.047 0.000 1.084 105 F CA -0.648 57.320 58.000 -0.053 0.000 1.053 105 F CB 1.169 40.131 39.000 -0.063 0.000 1.209 105 F HN -0.089 nan 8.300 nan 0.000 0.502 106 V N 4.037 124.062 119.914 0.185 0.000 2.686 106 V HA 0.361 4.481 4.120 0.001 0.000 0.306 106 V C -0.641 175.519 176.094 0.110 0.000 1.065 106 V CA -0.725 61.660 62.300 0.142 0.000 0.894 106 V CB 2.060 33.978 31.823 0.157 0.000 1.004 106 V HN 0.393 nan 8.190 nan 0.000 0.424 107 I N 6.706 127.310 120.570 0.056 0.000 2.361 107 I HA 0.328 4.498 4.170 0.001 0.000 0.282 107 I C -2.142 173.932 176.117 -0.072 0.000 1.075 107 I CA -2.531 58.748 61.300 -0.035 0.000 1.205 107 I CB 0.994 38.968 38.000 -0.043 0.000 1.406 107 I HN 0.389 nan 8.210 nan 0.000 0.481 108 P HA 0.102 nan 4.420 nan 0.000 0.269 108 P C -0.128 177.042 177.300 -0.217 0.000 1.215 108 P CA 0.158 63.207 63.100 -0.085 0.000 0.780 108 P CB 1.392 33.121 31.700 0.049 0.000 0.898 109 D N -0.393 120.070 120.400 0.105 0.000 2.474 109 D HA 0.073 4.713 4.640 0.001 0.000 0.213 109 D C 0.283 176.858 176.300 0.457 0.000 1.120 109 D CA 0.479 54.639 54.000 0.266 0.000 0.836 109 D CB 0.417 41.317 40.800 0.168 0.000 1.019 109 D HN 0.212 nan 8.370 nan 0.000 0.507 110 Q N -0.229 119.848 119.800 0.461 0.000 2.501 110 Q HA 0.540 4.880 4.340 0.001 0.000 0.288 110 Q C -1.179 175.073 176.000 0.420 0.000 1.051 110 Q CA -0.777 55.207 55.803 0.301 0.000 0.788 110 Q CB 2.680 31.494 28.738 0.127 0.000 1.469 110 Q HN 0.205 nan 8.270 nan 0.000 0.416 111 F N -1.408 118.632 119.950 0.151 0.000 2.662 111 F HA 0.781 5.308 4.527 0.001 0.000 0.312 111 F C -1.466 174.364 175.800 0.050 0.000 1.113 111 F CA -1.113 56.971 58.000 0.139 0.000 0.951 111 F CB 1.151 40.185 39.000 0.056 0.000 1.344 111 F HN 0.371 nan 8.300 nan 0.000 0.462 112 I N 1.960 122.760 120.570 0.383 0.000 2.447 112 I HA 0.239 4.410 4.170 0.001 0.000 0.287 112 I C -1.424 174.865 176.117 0.287 0.000 1.023 112 I CA -0.609 60.806 61.300 0.192 0.000 1.083 112 I CB 1.794 39.837 38.000 0.072 0.000 1.245 112 I HN 0.605 nan 8.210 nan 0.000 0.434 113 D N 7.633 128.190 120.400 0.261 0.000 2.380 113 D HA 0.267 4.908 4.640 0.001 0.000 0.230 113 D C 0.148 176.485 176.300 0.062 0.000 1.154 113 D CA -0.136 53.957 54.000 0.155 0.000 0.859 113 D CB 0.957 41.846 40.800 0.148 0.000 1.045 113 D HN 0.275 nan 8.370 nan 0.000 0.495 114 M N 2.727 122.340 119.600 0.021 0.000 2.576 114 M HA 0.072 4.552 4.480 0.001 0.000 0.322 114 M C 0.407 176.737 176.300 0.050 0.000 1.184 114 M CA -0.197 55.114 55.300 0.018 0.000 0.967 114 M CB -0.513 32.010 32.600 -0.128 0.000 1.372 114 M HN 0.373 nan 8.290 nan 0.000 0.509 115 T N -1.539 113.055 114.554 0.068 0.000 2.766 115 T HA 0.332 4.682 4.350 0.001 0.000 0.295 115 T C 1.002 175.790 174.700 0.147 0.000 1.024 115 T CA -0.044 62.120 62.100 0.108 0.000 1.018 115 T CB 1.981 70.927 68.868 0.131 0.000 1.002 115 T HN 0.359 nan 8.240 nan 0.000 0.532 116 K N 0.194 120.682 120.400 0.147 0.000 2.585 116 K HA 0.216 4.537 4.320 0.001 0.000 0.198 116 K C 1.172 177.858 176.600 0.143 0.000 1.403 116 K CA 0.426 56.797 56.287 0.140 0.000 1.021 116 K CB 0.133 32.688 32.500 0.091 0.000 1.558 116 K HN 0.667 nan 8.250 nan 0.000 0.524 117 N N 2.433 121.186 118.700 0.088 0.000 3.112 117 N HA 0.260 5.000 4.740 0.001 0.000 0.270 117 N C -0.772 174.708 175.510 -0.050 0.000 1.385 117 N CA -0.519 52.556 53.050 0.042 0.000 0.986 117 N CB 0.190 38.706 38.487 0.048 0.000 1.261 117 N HN 0.090 nan 8.380 nan 0.000 0.495 118 R N -0.355 120.012 120.500 -0.223 0.000 2.817 118 R HA 0.496 4.836 4.340 0.001 0.000 0.268 118 R C -1.297 174.539 176.300 -0.774 0.000 1.027 118 R CA -0.909 54.878 56.100 -0.521 0.000 0.928 118 R CB 1.429 31.312 30.300 -0.696 0.000 1.228 118 R HN 0.271 nan 8.270 nan 0.000 0.469 119 E N 1.611 121.455 120.200 -0.593 0.000 2.115 119 E HA 0.133 4.484 4.350 0.001 0.000 0.282 119 E C -0.293 175.965 176.600 -0.570 0.000 0.987 119 E CA -0.083 56.053 56.400 -0.441 0.000 0.797 119 E CB 0.825 30.369 29.700 -0.260 0.000 1.086 119 E HN 0.534 nan 8.360 nan 0.000 0.397 120 Y N 0.635 120.839 120.300 -0.159 0.000 2.482 120 Y HA 0.113 4.664 4.550 0.001 0.000 0.270 120 Y C 1.244 177.017 175.900 -0.212 0.000 1.152 120 Y CA 0.019 58.004 58.100 -0.192 0.000 1.292 120 Y CB 0.920 39.307 38.460 -0.122 0.000 1.070 120 Y HN 0.211 nan 8.280 nan 0.000 0.528 121 S N -1.951 113.687 115.700 -0.103 0.000 2.607 121 S HA 0.380 4.851 4.470 0.001 0.000 0.273 121 S C -0.428 174.072 174.600 -0.166 0.000 1.148 121 S CA -0.600 57.548 58.200 -0.087 0.000 0.833 121 S CB 0.323 63.584 63.200 0.102 0.000 1.130 121 S HN -0.011 nan 8.310 nan 0.000 0.470 122 F N 1.177 121.124 119.950 -0.005 0.000 2.776 122 F HA 0.458 4.985 4.527 0.001 0.000 0.300 122 F C 0.135 175.774 175.800 -0.269 0.000 1.116 122 F CA -0.163 57.749 58.000 -0.146 0.000 1.375 122 F CB 0.161 38.995 39.000 -0.277 0.000 1.109 122 F HN 0.354 nan 8.300 nan 0.000 0.585 123 F N 0.467 120.550 119.950 0.221 0.000 2.307 123 F HA 0.297 4.825 4.527 0.001 0.000 0.369 123 F C 0.523 176.365 175.800 0.070 0.000 1.076 123 F CA -0.720 57.356 58.000 0.128 0.000 1.149 123 F CB 0.397 39.431 39.000 0.057 0.000 1.410 123 F HN -0.175 nan 8.300 nan 0.000 0.481 124 D N 1.788 122.306 120.400 0.198 0.000 2.363 124 D HA 0.297 4.938 4.640 0.001 0.000 0.214 124 D C 0.961 177.331 176.300 0.116 0.000 1.093 124 D CA 0.472 54.553 54.000 0.135 0.000 0.837 124 D CB 0.753 41.619 40.800 0.110 0.000 0.948 124 D HN 0.652 nan 8.370 nan 0.000 0.507 125 G N 2.097 110.982 108.800 0.140 0.000 2.576 125 G HA2 -0.090 3.870 3.960 0.001 0.000 0.686 125 G HA3 -0.090 3.870 3.960 0.001 0.000 0.686 125 G C -1.932 173.029 174.900 0.102 0.000 1.242 125 G CA -0.595 44.570 45.100 0.109 0.000 0.819 125 G HN -0.059 nan 8.290 nan 0.000 0.655 126 P HA 0.205 nan 4.420 nan 0.000 0.249 126 P C 0.380 177.736 177.300 0.092 0.000 1.229 126 P CA 0.301 63.449 63.100 0.080 0.000 0.788 126 P CB 0.477 32.213 31.700 0.060 0.000 1.072 127 V N 2.072 122.070 119.914 0.140 0.000 2.339 127 V HA 0.112 4.232 4.120 0.001 0.000 0.261 127 V C 0.382 176.564 176.094 0.146 0.000 1.058 127 V CA -0.542 61.847 62.300 0.149 0.000 0.897 127 V CB 1.409 33.370 31.823 0.229 0.000 1.052 127 V HN -0.178 nan 8.190 nan 0.000 0.480 128 V N 4.960 124.890 119.914 0.026 0.000 2.432 128 V HA 0.748 4.869 4.120 0.001 0.000 0.275 128 V C 0.497 176.441 176.094 -0.250 0.000 1.043 128 V CA -0.139 62.117 62.300 -0.072 0.000 0.925 128 V CB 1.397 33.203 31.823 -0.029 0.000 0.985 128 V HN 0.925 nan 8.190 nan 0.000 0.466 129 A N 4.414 126.955 122.820 -0.465 0.000 2.393 129 A HA 0.756 5.077 4.320 0.001 0.000 0.306 129 A C -0.766 176.472 177.584 -0.576 0.000 1.050 129 A CA -0.587 51.102 52.037 -0.580 0.000 0.724 129 A CB 1.089 19.440 19.000 -1.082 0.000 1.248 129 A HN 0.868 nan 8.150 nan 0.000 0.424 130 H N 2.357 121.337 119.070 -0.150 0.000 2.736 130 H HA 0.303 4.859 4.556 0.001 0.000 0.271 130 H C -0.716 174.559 175.328 -0.089 0.000 1.184 130 H CA -0.295 55.700 56.048 -0.088 0.000 1.378 130 H CB 1.123 30.846 29.762 -0.066 0.000 1.428 130 H HN 0.380 nan 8.280 nan 0.000 0.500 131 V N 2.636 122.548 119.914 -0.004 0.000 2.572 131 V HA -0.010 4.111 4.120 0.001 0.000 0.291 131 V C 0.813 176.904 176.094 -0.006 0.000 1.039 131 V CA -0.089 62.202 62.300 -0.016 0.000 1.055 131 V CB 1.003 32.818 31.823 -0.014 0.000 0.969 131 V HN 0.647 nan 8.190 nan 0.000 0.482 132 S N 6.808 122.497 115.700 -0.018 0.000 2.430 132 S HA 0.286 4.757 4.470 0.001 0.000 0.282 132 S C 0.543 175.117 174.600 -0.044 0.000 1.186 132 S CA -0.396 57.786 58.200 -0.031 0.000 1.060 132 S CB 0.262 63.444 63.200 -0.031 0.000 0.966 132 S HN 0.577 nan 8.310 nan 0.000 0.501 133 M N 2.449 122.009 119.600 -0.067 0.000 2.756 133 M HA 0.232 4.712 4.480 0.001 0.000 0.320 133 M C 1.578 177.787 176.300 -0.153 0.000 1.245 133 M CA -0.398 54.840 55.300 -0.103 0.000 0.972 133 M CB -1.075 31.457 32.600 -0.113 0.000 1.327 133 M HN 0.727 nan 8.290 nan 0.000 0.505 134 A N 0.648 123.402 122.820 -0.109 0.000 1.883 134 A HA -0.115 4.205 4.320 0.001 0.000 0.217 134 A C 0.731 178.255 177.584 -0.099 0.000 1.186 134 A CA 1.473 53.445 52.037 -0.108 0.000 0.624 134 A CB -0.154 18.806 19.000 -0.067 0.000 0.822 134 A HN 0.432 nan 8.150 nan 0.000 0.444 135 D N -0.572 119.794 120.400 -0.057 0.000 2.472 135 D HA 0.256 4.897 4.640 0.001 0.000 0.234 135 D C -1.965 174.322 176.300 -0.021 0.000 1.088 135 D CA -1.306 52.691 54.000 -0.005 0.000 0.882 135 D CB 1.196 42.019 40.800 0.037 0.000 1.037 135 D HN 0.233 nan 8.370 nan 0.000 0.520 136 P HA -0.075 nan 4.420 nan 0.000 0.223 136 P C 0.166 177.332 177.300 -0.223 0.000 1.151 136 P CA 0.461 63.438 63.100 -0.206 0.000 0.787 136 P CB 0.333 31.824 31.700 -0.349 0.000 0.788 137 F N -0.438 119.603 119.950 0.153 0.000 2.450 137 F HA 0.329 4.857 4.527 0.001 0.000 0.328 137 F C 1.045 176.933 175.800 0.146 0.000 1.068 137 F CA -1.160 56.956 58.000 0.193 0.000 1.007 137 F CB 0.330 39.449 39.000 0.199 0.000 1.251 137 F HN -0.193 nan 8.300 nan 0.000 0.492 138 C N 3.420 122.946 119.300 0.377 0.000 2.624 138 C HA 0.059 4.520 4.460 0.001 0.000 0.397 138 C C 1.856 176.980 174.990 0.224 0.000 1.331 138 C CA -0.380 58.785 59.018 0.245 0.000 1.716 138 C CB -1.596 26.290 27.740 0.244 0.000 2.452 138 C HN 0.956 nan 8.230 nan 0.000 0.586 139 N N 2.844 121.646 118.700 0.169 0.000 2.120 139 N HA -0.154 4.587 4.740 0.001 0.000 0.188 139 N C 1.933 177.526 175.510 0.137 0.000 1.024 139 N CA 2.049 55.183 53.050 0.139 0.000 0.852 139 N CB 0.071 38.620 38.487 0.103 0.000 1.003 139 N HN 0.871 nan 8.380 nan 0.000 0.424 140 S N 0.739 116.534 115.700 0.158 0.000 2.382 140 S HA -0.139 4.331 4.470 0.001 0.000 0.228 140 S C 2.090 176.823 174.600 0.223 0.000 1.027 140 S CA 0.661 58.974 58.200 0.189 0.000 0.991 140 S CB -0.555 62.786 63.200 0.235 0.000 0.823 140 S HN 0.295 nan 8.310 nan 0.000 0.469 141 L N 1.756 123.158 121.223 0.298 0.000 2.072 141 L HA 0.187 4.528 4.340 0.001 0.000 0.205 141 L C 2.645 179.569 176.870 0.090 0.000 1.079 141 L CA 1.410 56.387 54.840 0.228 0.000 0.752 141 L CB -0.669 41.589 42.059 0.332 0.000 0.906 141 L HN 0.189 nan 8.230 nan 0.000 0.436 142 R N -0.381 120.179 120.500 0.100 0.000 2.091 142 R HA -0.172 4.169 4.340 0.001 0.000 0.238 142 R C 2.242 178.552 176.300 0.018 0.000 1.136 142 R CA 1.742 57.864 56.100 0.036 0.000 0.959 142 R CB -0.322 30.009 30.300 0.050 0.000 0.856 142 R HN 0.381 nan 8.270 nan 0.000 0.437 143 K N 0.532 120.956 120.400 0.041 0.000 2.097 143 K HA -0.103 4.217 4.320 0.001 0.000 0.206 143 K C 2.130 178.725 176.600 -0.007 0.000 1.049 143 K CA 1.093 57.393 56.287 0.022 0.000 0.933 143 K CB -0.114 32.409 32.500 0.039 0.000 0.717 143 K HN 0.159 nan 8.250 nan 0.000 0.442 144 L N 0.376 121.589 121.223 -0.017 0.000 2.093 144 L HA -0.139 4.201 4.340 0.001 0.000 0.208 144 L C 2.543 179.360 176.870 -0.090 0.000 1.085 144 L CA 0.895 55.696 54.840 -0.066 0.000 0.755 144 L CB -0.471 41.518 42.059 -0.117 0.000 0.904 144 L HN 0.181 nan 8.230 nan 0.000 0.435 145 A N 0.288 123.059 122.820 -0.082 0.000 1.898 145 A HA -0.155 4.166 4.320 0.001 0.000 0.216 145 A C 2.210 179.738 177.584 -0.095 0.000 1.181 145 A CA 1.373 53.349 52.037 -0.103 0.000 0.620 145 A CB -0.584 18.360 19.000 -0.094 0.000 0.819 145 A HN 0.327 nan 8.150 nan 0.000 0.442 146 I N -0.385 120.146 120.570 -0.065 0.000 2.226 146 I HA -0.266 3.905 4.170 0.001 0.000 0.245 146 I C 2.487 178.568 176.117 -0.059 0.000 1.100 146 I CA 1.624 62.891 61.300 -0.055 0.000 1.374 146 I CB -0.405 37.578 38.000 -0.028 0.000 1.057 146 I HN 0.424 nan 8.210 nan 0.000 0.413 147 E N 0.180 120.348 120.200 -0.054 0.000 2.077 147 E HA -0.186 4.165 4.350 0.001 0.000 0.193 147 E C 2.130 178.689 176.600 -0.069 0.000 0.989 147 E CA 1.862 58.230 56.400 -0.053 0.000 0.800 147 E CB -0.145 29.527 29.700 -0.048 0.000 0.746 147 E HN 0.466 nan 8.360 nan 0.000 0.452 148 T N 0.903 115.403 114.554 -0.090 0.000 2.708 148 T HA -0.169 4.182 4.350 0.001 0.000 0.266 148 T C 2.028 176.662 174.700 -0.110 0.000 1.037 148 T CA 1.263 63.300 62.100 -0.104 0.000 1.146 148 T CB -0.260 68.531 68.868 -0.129 0.000 0.865 148 T HN 0.257 nan 8.240 nan 0.000 0.435 149 A N 1.666 124.410 122.820 -0.126 0.000 1.933 149 A HA -0.123 4.198 4.320 0.001 0.000 0.218 149 A C 2.271 179.799 177.584 -0.093 0.000 1.175 149 A CA 1.560 53.516 52.037 -0.136 0.000 0.628 149 A CB -0.430 18.481 19.000 -0.149 0.000 0.814 149 A HN 0.453 nan 8.150 nan 0.000 0.444 150 K N -0.415 119.940 120.400 -0.074 0.000 2.057 150 K HA -0.151 4.169 4.320 0.001 0.000 0.207 150 K C 1.971 178.541 176.600 -0.049 0.000 1.049 150 K CA 1.636 57.890 56.287 -0.054 0.000 0.931 150 K CB -0.185 32.289 32.500 -0.043 0.000 0.714 150 K HN 0.611 nan 8.250 nan 0.000 0.440 151 E N 0.381 120.550 120.200 -0.053 0.000 2.110 151 E HA -0.167 4.183 4.350 0.001 0.000 0.193 151 E C 1.352 177.925 176.600 -0.045 0.000 0.988 151 E CA 0.894 57.267 56.400 -0.046 0.000 0.804 151 E CB 0.085 29.755 29.700 -0.049 0.000 0.745 151 E HN 0.075 nan 8.360 nan 0.000 0.458 152 L N 0.451 121.640 121.223 -0.057 0.000 2.592 152 L HA 0.076 4.417 4.340 0.001 0.000 0.227 152 L C 0.551 177.393 176.870 -0.047 0.000 1.127 152 L CA 0.456 55.264 54.840 -0.054 0.000 0.884 152 L CB -0.679 41.336 42.059 -0.073 0.000 1.065 152 L HN 0.167 nan 8.230 nan 0.000 0.457 153 N N 0.546 119.219 118.700 -0.046 0.000 2.758 153 N HA -0.220 4.521 4.740 0.001 0.000 0.248 153 N C -0.307 175.183 175.510 -0.032 0.000 1.076 153 N CA -0.079 52.950 53.050 -0.035 0.000 0.696 153 N CB -0.637 37.835 38.487 -0.024 0.000 0.979 153 N HN 0.258 nan 8.380 nan 0.000 0.550 154 I N 1.458 121.999 120.570 -0.048 0.000 2.321 154 I HA 0.118 4.288 4.170 0.001 0.000 0.291 154 I C 0.747 176.854 176.117 -0.016 0.000 0.998 154 I CA -0.619 60.666 61.300 -0.024 0.000 1.227 154 I CB 1.381 39.328 38.000 -0.088 0.000 1.368 154 I HN 0.082 nan 8.210 nan 0.000 0.466 155 K N 5.309 125.714 120.400 0.008 0.000 2.430 155 K HA 0.130 4.451 4.320 0.001 0.000 0.280 155 K C -0.868 175.686 176.600 -0.076 0.000 1.063 155 K CA 0.646 56.895 56.287 -0.063 0.000 1.071 155 K CB 0.280 32.739 32.500 -0.069 0.000 0.899 155 K HN 0.603 nan 8.250 nan 0.000 0.473 156 T N 4.033 118.463 114.554 -0.206 0.000 3.071 156 T HA 0.169 4.519 4.350 0.001 0.000 0.311 156 T C -1.443 173.051 174.700 -0.343 0.000 1.042 156 T CA -0.783 61.200 62.100 -0.195 0.000 1.028 156 T CB 0.683 69.512 68.868 -0.066 0.000 1.068 156 T HN 0.566 nan 8.240 nan 0.000 0.451 157 H N 1.251 120.259 119.070 -0.103 0.000 2.580 157 H HA 0.260 4.816 4.556 0.001 0.000 0.322 157 H C 0.890 176.203 175.328 -0.025 0.000 1.082 157 H CA -0.312 55.671 56.048 -0.109 0.000 1.383 157 H CB 1.017 30.608 29.762 -0.286 0.000 1.450 157 H HN 0.626 nan 8.280 nan 0.000 0.505 158 E N 1.580 121.838 120.200 0.097 0.000 2.445 158 E HA 0.072 4.423 4.350 0.001 0.000 0.189 158 E C -0.193 176.456 176.600 0.081 0.000 1.069 158 E CA -0.088 56.349 56.400 0.063 0.000 0.871 158 E CB 0.324 30.049 29.700 0.041 0.000 0.991 158 E HN 0.630 nan 8.360 nan 0.000 0.481 159 S N -1.401 114.373 115.700 0.122 0.000 2.636 159 S HA 0.782 5.252 4.470 0.001 0.000 0.266 159 S C -0.374 174.324 174.600 0.164 0.000 1.147 159 S CA -0.503 57.769 58.200 0.120 0.000 0.815 159 S CB 1.974 65.243 63.200 0.115 0.000 1.119 159 S HN 0.154 nan 8.310 nan 0.000 0.470 160 G N -0.089 108.809 108.800 0.164 0.000 2.368 160 G HA2 0.434 4.395 3.960 0.001 0.000 0.303 160 G HA3 0.434 4.395 3.960 0.001 0.000 0.303 160 G C -1.337 173.695 174.900 0.220 0.000 1.590 160 G CA -0.481 44.738 45.100 0.197 0.000 0.938 160 G HN 0.885 nan 8.290 nan 0.000 0.675 161 T N 1.283 115.967 114.554 0.217 0.000 2.758 161 T HA 0.458 4.808 4.350 0.001 0.000 0.285 161 T C -0.719 174.168 174.700 0.312 0.000 0.981 161 T CA -0.081 62.173 62.100 0.257 0.000 0.965 161 T CB 0.982 69.962 68.868 0.186 0.000 0.927 161 T HN 0.486 nan 8.240 nan 0.000 0.448 162 Y N 4.575 125.028 120.300 0.254 0.000 2.383 162 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 162 Y C -0.166 175.850 175.900 0.193 0.000 0.986 162 Y CA -0.973 57.265 58.100 0.230 0.000 1.175 162 Y CB 0.442 39.080 38.460 0.297 0.000 1.152 162 Y HN 0.609 nan 8.280 nan 0.000 0.511 163 I N 7.363 128.055 120.570 0.204 0.000 2.315 163 I HA 0.259 4.430 4.170 0.001 0.000 0.291 163 I C -0.970 175.194 176.117 0.078 0.000 1.006 163 I CA -0.312 61.048 61.300 0.101 0.000 1.265 163 I CB 0.292 38.198 38.000 -0.157 0.000 1.387 163 I HN 0.762 nan 8.210 nan 0.000 0.475 164 C N 8.942 128.370 119.300 0.212 0.000 2.273 164 C HA 0.576 5.037 4.460 0.001 0.000 0.328 164 C C 0.260 175.258 174.990 0.013 0.000 1.275 164 C CA -0.747 58.402 59.018 0.220 0.000 1.704 164 C CB -0.851 27.004 27.740 0.191 0.000 2.326 164 C HN 0.705 nan 8.230 nan 0.000 0.517 165 I N 2.925 123.496 120.570 0.002 0.000 2.924 165 I HA 0.626 4.796 4.170 0.001 0.000 0.316 165 I C 0.965 177.117 176.117 0.059 0.000 1.014 165 I CA -0.495 60.802 61.300 -0.005 0.000 1.106 165 I CB 1.039 39.047 38.000 0.013 0.000 1.311 165 I HN 0.526 nan 8.210 nan 0.000 0.502 166 E N 2.454 122.693 120.200 0.065 0.000 2.046 166 E HA 0.202 4.552 4.350 0.001 0.000 0.190 166 E C 0.967 177.596 176.600 0.050 0.000 0.982 166 E CA 1.495 57.934 56.400 0.065 0.000 0.800 166 E CB -0.478 29.255 29.700 0.056 0.000 0.756 166 E HN 1.099 nan 8.360 nan 0.000 0.449 167 G N -0.026 108.784 108.800 0.017 0.000 2.750 167 G HA2 -0.227 3.734 3.960 0.001 0.000 0.228 167 G HA3 -0.227 3.734 3.960 0.001 0.000 0.228 167 G C -1.543 173.275 174.900 -0.137 0.000 1.367 167 G CA -0.008 45.066 45.100 -0.043 0.000 0.871 167 G HN 0.270 nan 8.290 nan 0.000 0.560 168 P HA 0.041 nan 4.420 nan 0.000 0.229 168 P C 0.978 178.128 177.300 -0.250 0.000 1.160 168 P CA 0.814 63.835 63.100 -0.133 0.000 0.777 168 P CB -0.034 31.639 31.700 -0.046 0.000 0.814 169 R N -0.292 120.101 120.500 -0.178 0.000 2.694 169 R HA 0.203 4.543 4.340 0.001 0.000 0.268 169 R C -0.310 175.888 176.300 -0.170 0.000 1.061 169 R CA -0.372 55.629 56.100 -0.165 0.000 1.133 169 R CB -0.097 30.176 30.300 -0.044 0.000 1.020 169 R HN -0.187 nan 8.270 nan 0.000 0.475 170 F N 0.423 120.395 119.950 0.037 0.000 2.375 170 F HA 0.184 4.711 4.527 0.001 0.000 0.313 170 F C 0.963 176.796 175.800 0.055 0.000 1.176 170 F CA -0.321 57.707 58.000 0.047 0.000 1.142 170 F CB 0.786 39.801 39.000 0.025 0.000 1.275 170 F HN 0.538 nan 8.300 nan 0.000 0.544 171 S N -0.196 115.692 115.700 0.314 0.000 2.579 171 S HA 0.230 4.700 4.470 0.001 0.000 0.275 171 S C 0.177 174.819 174.600 0.069 0.000 1.345 171 S CA -0.706 57.619 58.200 0.209 0.000 1.031 171 S CB 0.445 63.824 63.200 0.299 0.000 0.892 171 S HN 0.699 nan 8.310 nan 0.000 0.529 172 T N 0.350 114.904 114.554 0.000 0.000 2.788 172 T HA 0.296 4.646 4.350 0.001 0.000 0.287 172 T C 1.211 175.825 174.700 -0.144 0.000 1.007 172 T CA -0.654 61.407 62.100 -0.065 0.000 1.005 172 T CB 0.477 69.299 68.868 -0.077 0.000 1.012 172 T HN 0.557 nan 8.240 nan 0.000 0.530 173 R N 0.661 121.069 120.500 -0.152 0.000 2.091 173 R HA -0.064 4.276 4.340 0.001 0.000 0.238 173 R C 2.791 178.973 176.300 -0.197 0.000 1.136 173 R CA 1.355 57.337 56.100 -0.197 0.000 0.959 173 R CB -0.955 29.257 30.300 -0.147 0.000 0.856 173 R HN 0.828 nan 8.270 nan 0.000 0.437 174 A N 1.345 124.057 122.820 -0.181 0.000 1.933 174 A HA -0.201 4.119 4.320 0.001 0.000 0.218 174 A C 1.909 179.277 177.584 -0.359 0.000 1.175 174 A CA 1.407 53.320 52.037 -0.207 0.000 0.628 174 A CB -0.301 18.602 19.000 -0.161 0.000 0.814 174 A HN 0.332 nan 8.150 nan 0.000 0.444 175 E N -0.259 119.670 120.200 -0.452 0.000 2.047 175 E HA -0.107 4.243 4.350 0.001 0.000 0.191 175 E C 2.282 178.128 176.600 -1.257 0.000 0.987 175 E CA 1.322 57.175 56.400 -0.912 0.000 0.799 175 E CB -0.158 29.163 29.700 -0.631 0.000 0.752 175 E HN 0.557 nan 8.360 nan 0.000 0.449 176 S N 0.544 115.865 115.700 -0.632 0.000 2.402 176 S HA -0.153 4.317 4.470 0.001 0.000 0.229 176 S C 1.842 176.419 174.600 -0.039 0.000 1.021 176 S CA 0.827 58.854 58.200 -0.289 0.000 0.974 176 S CB -0.146 62.945 63.200 -0.181 0.000 0.800 176 S HN 0.221 nan 8.310 nan 0.000 0.484 177 R N 1.050 121.494 120.500 -0.094 0.000 2.081 177 R HA -0.105 4.235 4.340 0.001 0.000 0.235 177 R C 1.944 178.186 176.300 -0.096 0.000 1.131 177 R CA 1.808 57.918 56.100 0.017 0.000 0.960 177 R CB -0.638 29.642 30.300 -0.033 0.000 0.856 177 R HN 0.310 nan 8.270 nan 0.000 0.436 178 T N -0.022 114.340 114.554 -0.321 0.000 2.708 178 T HA -0.152 4.198 4.350 0.001 0.000 0.266 178 T C 1.416 175.981 174.700 -0.225 0.000 1.037 178 T CA 1.750 63.632 62.100 -0.363 0.000 1.146 178 T CB -0.403 68.087 68.868 -0.631 0.000 0.865 178 T HN 0.507 nan 8.240 nan 0.000 0.435 179 W N 1.162 122.345 121.300 -0.194 0.000 2.338 179 W HA -0.132 4.528 4.660 0.001 0.000 0.304 179 W C 2.880 179.417 176.519 0.029 0.000 1.212 179 W CA 0.277 57.546 57.345 -0.126 0.000 1.264 179 W CB -0.219 29.245 29.460 0.007 0.000 1.142 179 W HN 0.077 nan 8.180 nan 0.000 0.512 180 R N 0.819 121.482 120.500 0.272 0.000 2.057 180 R HA -0.053 4.287 4.340 0.001 0.000 0.224 180 R C 1.944 178.293 176.300 0.081 0.000 1.136 180 R CA 1.527 57.717 56.100 0.151 0.000 0.968 180 R CB -0.736 29.597 30.300 0.056 0.000 0.863 180 R HN -0.115 nan 8.270 nan 0.000 0.433 181 E N -0.172 120.058 120.200 0.049 0.000 2.216 181 E HA -0.032 4.319 4.350 0.001 0.000 0.192 181 E C 1.818 178.453 176.600 0.060 0.000 0.988 181 E CA 1.097 57.513 56.400 0.025 0.000 0.834 181 E CB 0.190 29.890 29.700 0.001 0.000 0.772 181 E HN 0.223 nan 8.360 nan 0.000 0.479 182 V N -0.512 119.457 119.914 0.091 0.000 2.627 182 V HA -0.044 4.077 4.120 0.001 0.000 0.239 182 V C 1.951 178.232 176.094 0.312 0.000 1.077 182 V CA 0.618 63.010 62.300 0.153 0.000 1.103 182 V CB -0.545 31.349 31.823 0.118 0.000 0.802 182 V HN 0.213 nan 8.190 nan 0.000 0.482 183 Y N 0.233 120.619 120.300 0.143 0.000 2.457 183 Y HA -0.051 4.499 4.550 0.001 0.000 0.292 183 Y C 1.362 177.328 175.900 0.111 0.000 1.125 183 Y CA 0.037 58.225 58.100 0.148 0.000 1.254 183 Y CB 0.231 38.825 38.460 0.224 0.000 1.012 183 Y HN 0.201 nan 8.280 nan 0.000 0.555 184 K N -0.667 119.891 120.400 0.263 0.000 3.129 184 K HA -0.197 4.124 4.320 0.001 0.000 0.273 184 K C -0.245 176.446 176.600 0.151 0.000 1.123 184 K CA 0.561 56.938 56.287 0.151 0.000 0.800 184 K CB -1.771 30.790 32.500 0.102 0.000 1.238 184 K HN 0.313 nan 8.250 nan 0.000 0.492 185 A N 0.276 123.224 122.820 0.214 0.000 2.332 185 A HA 0.318 4.638 4.320 0.001 0.000 0.258 185 A C 0.947 178.599 177.584 0.113 0.000 1.087 185 A CA 0.090 52.239 52.037 0.186 0.000 0.802 185 A CB 0.358 19.493 19.000 0.225 0.000 1.042 185 A HN 0.247 nan 8.150 nan 0.000 0.489 186 D N -0.392 120.066 120.400 0.097 0.000 2.431 186 D HA 0.157 4.797 4.640 0.001 0.000 0.235 186 D C 0.688 177.020 176.300 0.053 0.000 0.980 186 D CA 1.158 55.176 54.000 0.029 0.000 0.912 186 D CB 0.181 41.021 40.800 0.066 0.000 1.056 186 D HN 0.676 nan 8.370 nan 0.000 0.494 187 I N -1.789 118.830 120.570 0.081 0.000 3.042 187 I HA 0.602 4.772 4.170 0.001 0.000 0.310 187 I C -1.279 174.751 176.117 -0.146 0.000 1.117 187 I CA -1.228 60.081 61.300 0.015 0.000 1.003 187 I CB 3.214 41.244 38.000 0.050 0.000 1.228 187 I HN -0.265 nan 8.210 nan 0.000 0.443 188 I N 1.897 122.326 120.570 -0.234 0.000 2.619 188 I HA 0.872 5.043 4.170 0.001 0.000 0.292 188 I C -0.568 175.304 176.117 -0.408 0.000 1.100 188 I CA -0.078 61.022 61.300 -0.332 0.000 1.043 188 I CB 1.980 39.935 38.000 -0.075 0.000 1.239 188 I HN 0.977 nan 8.210 nan 0.000 0.420 189 G N 5.258 113.757 108.800 -0.503 0.000 2.682 189 G HA2 0.440 4.401 3.960 0.001 0.000 0.303 189 G HA3 0.440 4.401 3.960 0.001 0.000 0.303 189 G C -0.681 174.308 174.900 0.149 0.000 1.341 189 G CA -0.574 44.457 45.100 -0.114 0.000 0.784 189 G HN 0.543 nan 8.290 nan 0.000 0.497 190 M N 0.266 120.023 119.600 0.261 0.000 2.300 190 M HA 0.168 4.649 4.480 0.001 0.000 0.313 190 M C 1.606 178.052 176.300 0.243 0.000 0.988 190 M CA 0.617 56.052 55.300 0.225 0.000 1.012 190 M CB 1.204 33.915 32.600 0.186 0.000 1.586 190 M HN 0.587 nan 8.290 nan 0.000 0.562 191 T N -2.450 112.282 114.554 0.297 0.000 3.040 191 T HA 0.154 4.505 4.350 0.001 0.000 0.266 191 T C 1.302 176.062 174.700 0.101 0.000 1.005 191 T CA -0.228 62.022 62.100 0.249 0.000 0.906 191 T CB 0.148 69.176 68.868 0.267 0.000 1.082 191 T HN 0.192 nan 8.240 nan 0.000 0.531 192 L N 2.227 123.429 121.223 -0.035 0.000 2.056 192 L HA 0.310 4.650 4.340 0.001 0.000 0.207 192 L C 0.429 177.028 176.870 -0.452 0.000 1.078 192 L CA 1.291 55.942 54.840 -0.315 0.000 0.749 192 L CB -0.192 41.327 42.059 -0.899 0.000 0.901 192 L HN 0.165 nan 8.230 nan 0.000 0.433 193 V N 1.730 121.357 119.914 -0.479 0.000 2.472 193 V HA 0.343 4.463 4.120 0.001 0.000 0.290 193 V C -1.668 174.038 176.094 -0.646 0.000 1.037 193 V CA -0.893 61.084 62.300 -0.538 0.000 0.908 193 V CB 1.175 32.749 31.823 -0.416 0.000 0.985 193 V HN 0.216 nan 8.190 nan 0.000 0.454 194 P HA 0.096 nan 4.420 nan 0.000 0.261 194 P C 0.912 177.902 177.300 -0.516 0.000 1.352 194 P CA 0.147 62.922 63.100 -0.541 0.000 0.891 194 P CB 0.575 31.998 31.700 -0.461 0.000 1.383 195 E N 0.444 120.331 120.200 -0.521 0.000 2.070 195 E HA -0.160 4.191 4.350 0.001 0.000 0.197 195 E C 1.799 178.089 176.600 -0.516 0.000 1.004 195 E CA 1.154 57.402 56.400 -0.253 0.000 0.805 195 E CB -0.337 29.384 29.700 0.037 0.000 0.744 195 E HN -0.018 nan 8.360 nan 0.000 0.451 196 V N 1.548 121.018 119.914 -0.741 0.000 2.343 196 V HA -0.252 3.869 4.120 0.001 0.000 0.247 196 V C 1.552 177.321 176.094 -0.542 0.000 1.051 196 V CA 2.183 63.885 62.300 -0.996 0.000 1.036 196 V CB -0.450 30.864 31.823 -0.848 0.000 0.654 196 V HN 0.334 nan 8.190 nan 0.000 0.451 197 N N 0.516 118.991 118.700 -0.374 0.000 2.084 197 N HA -0.128 4.613 4.740 0.001 0.000 0.190 197 N C 1.759 177.186 175.510 -0.139 0.000 1.030 197 N CA 1.987 54.926 53.050 -0.184 0.000 0.849 197 N CB -0.654 37.762 38.487 -0.117 0.000 1.012 197 N HN 0.459 nan 8.380 nan 0.000 0.423 198 L N 0.715 121.813 121.223 -0.209 0.000 2.083 198 L HA -0.057 4.284 4.340 0.001 0.000 0.209 198 L C 2.463 179.386 176.870 0.088 0.000 1.083 198 L CA 1.090 55.841 54.840 -0.148 0.000 0.752 198 L CB -0.523 41.299 42.059 -0.396 0.000 0.899 198 L HN 0.128 nan 8.230 nan 0.000 0.433 199 A N -0.928 121.862 122.820 -0.049 0.000 1.902 199 A HA -0.279 4.042 4.320 0.001 0.000 0.217 199 A C 2.494 180.108 177.584 0.049 0.000 1.181 199 A CA 1.829 53.884 52.037 0.030 0.000 0.623 199 A CB -1.282 17.689 19.000 -0.048 0.000 0.818 199 A HN 0.577 nan 8.150 nan 0.000 0.443 200 c N -0.121 118.472 118.600 -0.013 0.000 2.429 200 c HA -0.105 4.465 4.570 0.001 0.000 0.277 200 c C 2.554 176.693 174.090 0.082 0.000 1.262 200 c CA 1.526 57.867 56.329 0.020 0.000 1.733 200 c CB -1.356 41.144 42.510 -0.018 0.000 2.010 200 c HN 0.698 nan 8.230 nan 0.000 0.483 201 E N 0.319 120.613 120.200 0.157 0.000 2.153 201 E HA -0.131 4.219 4.350 0.001 0.000 0.194 201 E C 2.058 178.833 176.600 0.291 0.000 0.988 201 E CA 1.264 57.848 56.400 0.305 0.000 0.811 201 E CB -0.212 29.810 29.700 0.537 0.000 0.746 201 E HN 0.753 nan 8.360 nan 0.000 0.466 202 A N 0.473 123.423 122.820 0.217 0.000 2.259 202 A HA -0.063 4.258 4.320 0.001 0.000 0.208 202 A C 0.415 178.006 177.584 0.013 0.000 1.201 202 A CA 0.116 52.188 52.037 0.059 0.000 0.824 202 A CB -0.166 18.861 19.000 0.045 0.000 0.838 202 A HN 0.230 nan 8.150 nan 0.000 0.485 203 Q N -1.606 118.216 119.800 0.037 0.000 2.487 203 Q HA -0.190 4.151 4.340 0.001 0.000 0.279 203 Q C -0.553 175.431 176.000 -0.028 0.000 1.228 203 Q CA 0.992 56.793 55.803 -0.004 0.000 0.873 203 Q CB -1.789 26.934 28.738 -0.026 0.000 1.260 203 Q HN 0.791 nan 8.270 nan 0.000 0.471 204 M N -0.278 119.327 119.600 0.008 0.000 2.537 204 M HA 0.385 4.865 4.480 0.001 0.000 0.324 204 M C 0.011 176.338 176.300 0.045 0.000 1.187 204 M CA -0.731 54.576 55.300 0.012 0.000 0.993 204 M CB 1.546 34.193 32.600 0.077 0.000 1.666 204 M HN 0.079 nan 8.290 nan 0.000 0.461 205 C N 2.639 121.942 119.300 0.004 0.000 2.349 205 C HA 0.378 4.839 4.460 0.001 0.000 0.348 205 C C -0.419 174.732 174.990 0.268 0.000 1.223 205 C CA -0.492 58.572 59.018 0.077 0.000 1.746 205 C CB -1.521 26.155 27.740 -0.106 0.000 2.360 205 C HN 0.683 nan 8.230 nan 0.000 0.533 206 Y N 2.401 122.796 120.300 0.159 0.000 2.429 206 Y HA 0.721 5.271 4.550 0.001 0.000 0.342 206 Y C -0.040 176.043 175.900 0.304 0.000 1.004 206 Y CA -0.259 57.965 58.100 0.206 0.000 1.075 206 Y CB 1.051 39.603 38.460 0.153 0.000 1.214 206 Y HN 0.758 nan 8.280 nan 0.000 0.455 207 A N 3.177 125.994 122.820 -0.004 0.000 2.572 207 A HA 0.679 5.000 4.320 0.001 0.000 0.295 207 A C -1.308 176.139 177.584 -0.228 0.000 1.072 207 A CA -0.766 51.315 52.037 0.072 0.000 0.691 207 A CB 1.466 20.499 19.000 0.055 0.000 1.291 207 A HN 0.610 nan 8.150 nan 0.000 0.404 208 T N 1.761 116.198 114.554 -0.194 0.000 2.824 208 T HA 0.579 4.930 4.350 0.001 0.000 0.280 208 T C -0.355 174.284 174.700 -0.101 0.000 0.995 208 T CA 0.021 62.040 62.100 -0.136 0.000 1.009 208 T CB 0.553 69.410 68.868 -0.019 0.000 0.955 208 T HN 0.412 nan 8.240 nan 0.000 0.452 209 I N 2.956 123.519 120.570 -0.012 0.000 2.359 209 I HA 0.516 4.687 4.170 0.001 0.000 0.284 209 I C 0.347 176.568 176.117 0.173 0.000 1.018 209 I CA -0.757 60.581 61.300 0.063 0.000 1.173 209 I CB 0.948 38.968 38.000 0.032 0.000 1.326 209 I HN 0.633 nan 8.210 nan 0.000 0.462 210 A N 7.911 130.849 122.820 0.198 0.000 2.306 210 A HA 0.777 5.098 4.320 0.001 0.000 0.314 210 A C -0.469 177.211 177.584 0.160 0.000 1.164 210 A CA -0.574 51.587 52.037 0.206 0.000 0.822 210 A CB 1.434 20.567 19.000 0.220 0.000 1.130 210 A HN 0.746 nan 8.150 nan 0.000 0.496 211 M N 3.466 123.092 119.600 0.043 0.000 2.243 211 M HA 0.376 4.856 4.480 0.001 0.000 0.324 211 M C -1.361 174.850 176.300 -0.149 0.000 1.031 211 M CA -0.625 54.540 55.300 -0.225 0.000 0.949 211 M CB 1.394 33.819 32.600 -0.292 0.000 1.615 211 M HN 0.407 nan 8.290 nan 0.000 0.430 212 V N 5.148 124.949 119.914 -0.188 0.000 2.446 212 V HA 0.086 4.207 4.120 0.001 0.000 0.276 212 V C 1.234 177.221 176.094 -0.179 0.000 1.030 212 V CA 0.587 62.803 62.300 -0.141 0.000 1.033 212 V CB 0.436 32.182 31.823 -0.127 0.000 0.993 212 V HN 1.009 nan 8.190 nan 0.000 0.477 213 T N -0.360 114.112 114.554 -0.137 0.000 3.010 213 T HA 0.233 4.583 4.350 0.001 0.000 0.257 213 T C 0.174 174.787 174.700 -0.145 0.000 1.020 213 T CA 0.134 62.161 62.100 -0.121 0.000 0.938 213 T CB 0.024 68.860 68.868 -0.053 0.000 1.049 213 T HN 0.815 nan 8.240 nan 0.000 0.522 214 D N -0.692 119.588 120.400 -0.201 0.000 2.725 214 D HA 0.061 4.701 4.640 0.001 0.000 0.292 214 D C -1.344 174.808 176.300 -0.246 0.000 1.288 214 D CA -0.741 53.141 54.000 -0.198 0.000 0.784 214 D CB 0.328 41.042 40.800 -0.142 0.000 1.308 214 D HN 0.101 nan 8.370 nan 0.000 0.429 215 Y N 0.184 120.489 120.300 0.008 0.000 2.708 215 Y HA 0.162 4.712 4.550 0.000 0.000 0.287 215 Y C 0.854 176.806 175.900 0.086 0.000 1.145 215 Y CA 0.075 58.223 58.100 0.079 0.000 1.249 215 Y CB 0.114 38.633 38.460 0.099 0.000 1.152 215 Y HN 0.582 nan 8.280 nan 0.000 0.532 216 D N -0.262 120.185 120.400 0.079 0.000 3.608 216 D HA -0.319 4.321 4.640 0.001 0.000 0.152 216 D C 1.181 177.379 176.300 -0.170 0.000 0.971 216 D CA 2.618 56.586 54.000 -0.053 0.000 1.072 216 D CB -0.677 40.153 40.800 0.050 0.000 0.507 216 D HN 0.067 nan 8.370 nan 0.000 0.520 217 V N -1.685 117.986 119.914 -0.406 0.000 3.623 217 V HA 0.281 4.402 4.120 0.001 0.000 0.271 217 V C 1.845 177.672 176.094 -0.445 0.000 1.248 217 V CA 1.037 63.060 62.300 -0.460 0.000 1.156 217 V CB -0.681 30.796 31.823 -0.576 0.000 0.870 217 V HN 0.416 nan 8.190 nan 0.000 0.453 218 F N 1.878 121.834 119.950 0.009 0.000 2.710 218 F HA 0.621 5.149 4.527 0.001 0.000 0.298 218 F C 1.745 177.503 175.800 -0.070 0.000 1.137 218 F CA -0.035 57.949 58.000 -0.027 0.000 1.444 218 F CB -0.585 38.400 39.000 -0.026 0.000 1.111 218 F HN 0.279 nan 8.300 nan 0.000 0.580 219 A N 0.426 123.300 122.820 0.090 0.000 2.246 219 A HA 0.555 4.875 4.320 0.001 0.000 0.291 219 A C 1.663 179.249 177.584 0.003 0.000 1.103 219 A CA 0.336 52.382 52.037 0.015 0.000 0.844 219 A CB -0.181 18.868 19.000 0.082 0.000 1.136 219 A HN 0.288 nan 8.150 nan 0.000 0.500 220 E N 0.152 120.347 120.200 -0.008 0.000 2.097 220 E HA -0.146 4.205 4.350 0.001 0.000 0.196 220 E C 0.887 177.479 176.600 -0.013 0.000 1.000 220 E CA 1.542 57.936 56.400 -0.010 0.000 0.804 220 E CB -0.489 29.205 29.700 -0.009 0.000 0.740 220 E HN 0.907 nan 8.360 nan 0.000 0.454 221 I N 1.024 121.589 120.570 -0.008 0.000 2.339 221 I HA 0.366 4.537 4.170 0.001 0.000 0.290 221 I C -2.551 173.547 176.117 -0.032 0.000 0.994 221 I CA -2.965 58.324 61.300 -0.018 0.000 1.191 221 I CB 2.203 40.196 38.000 -0.012 0.000 1.343 221 I HN 0.026 nan 8.210 nan 0.000 0.458 222 P HA -0.017 nan 4.420 nan 0.000 0.270 222 P C -0.131 177.085 177.300 -0.139 0.000 1.223 222 P CA -0.079 62.961 63.100 -0.101 0.000 0.785 222 P CB 1.037 32.668 31.700 -0.114 0.000 0.923 223 V N 1.811 121.587 119.914 -0.230 0.000 2.814 223 V HA 0.123 4.243 4.120 0.001 0.000 0.307 223 V C 0.300 176.140 176.094 -0.423 0.000 1.089 223 V CA 1.283 63.356 62.300 -0.377 0.000 1.212 223 V CB 0.029 31.461 31.823 -0.651 0.000 0.912 223 V HN 1.027 nan 8.190 nan 0.000 0.497 224 T N 3.177 117.553 114.554 -0.297 0.000 2.883 224 T HA 0.715 5.066 4.350 0.001 0.000 0.296 224 T C 0.704 175.415 174.700 0.019 0.000 1.117 224 T CA -0.225 61.822 62.100 -0.087 0.000 1.006 224 T CB 1.719 70.581 68.868 -0.011 0.000 1.191 224 T HN 1.096 nan 8.240 nan 0.000 0.508 225 A N 0.261 123.218 122.820 0.229 0.000 1.972 225 A HA -0.031 4.289 4.320 0.001 0.000 0.219 225 A C 2.123 179.742 177.584 0.058 0.000 1.169 225 A CA 1.914 54.069 52.037 0.197 0.000 0.635 225 A CB -1.041 18.039 19.000 0.134 0.000 0.810 225 A HN 1.023 nan 8.150 nan 0.000 0.446 226 E N -0.110 120.109 120.200 0.031 0.000 2.077 226 E HA -0.265 4.086 4.350 0.001 0.000 0.193 226 E C 2.006 178.603 176.600 -0.004 0.000 0.989 226 E CA 1.414 57.816 56.400 0.003 0.000 0.800 226 E CB -0.182 29.518 29.700 0.001 0.000 0.746 226 E HN 0.778 nan 8.360 nan 0.000 0.452 227 E N -0.044 120.148 120.200 -0.014 0.000 2.077 227 E HA -0.166 4.184 4.350 0.001 0.000 0.193 227 E C 2.120 178.705 176.600 -0.025 0.000 0.989 227 E CA 1.358 57.742 56.400 -0.028 0.000 0.800 227 E CB 0.116 29.785 29.700 -0.053 0.000 0.746 227 E HN 0.179 nan 8.360 nan 0.000 0.452 228 V N 0.737 120.643 119.914 -0.013 0.000 2.287 228 V HA -0.277 3.844 4.120 0.001 0.000 0.248 228 V C 2.659 178.762 176.094 0.015 0.000 1.053 228 V CA 2.228 64.533 62.300 0.009 0.000 1.027 228 V CB -1.000 30.866 31.823 0.072 0.000 0.646 228 V HN 0.484 nan 8.190 nan 0.000 0.447 229 T N -0.434 114.127 114.554 0.011 0.000 2.746 229 T HA -0.262 4.088 4.350 0.001 0.000 0.267 229 T C 2.087 176.793 174.700 0.009 0.000 1.039 229 T CA 2.010 64.115 62.100 0.008 0.000 1.142 229 T CB -0.196 68.661 68.868 -0.018 0.000 0.866 229 T HN 0.480 nan 8.240 nan 0.000 0.444 230 R N -0.097 120.403 120.500 0.000 0.000 2.070 230 R HA -0.039 4.301 4.340 0.001 0.000 0.233 230 R C 2.378 178.676 176.300 -0.004 0.000 1.137 230 R CA 1.788 57.888 56.100 -0.001 0.000 0.945 230 R CB -0.555 29.741 30.300 -0.005 0.000 0.845 230 R HN 0.363 nan 8.270 nan 0.000 0.430 231 V N 1.186 121.091 119.914 -0.015 0.000 2.427 231 V HA -0.230 3.890 4.120 0.001 0.000 0.248 231 V C 2.371 178.449 176.094 -0.026 0.000 1.051 231 V CA 1.746 64.028 62.300 -0.030 0.000 1.048 231 V CB -0.432 31.357 31.823 -0.056 0.000 0.666 231 V HN 0.424 nan 8.190 nan 0.000 0.456 232 M N 1.411 121.007 119.600 -0.006 0.000 2.117 232 M HA -0.072 4.409 4.480 0.001 0.000 0.262 232 M C 2.037 178.354 176.300 0.029 0.000 1.065 232 M CA 2.215 57.524 55.300 0.014 0.000 1.114 232 M CB -0.790 31.841 32.600 0.052 0.000 1.361 232 M HN 0.228 nan 8.290 nan 0.000 0.408 233 A N -0.284 122.554 122.820 0.029 0.000 1.972 233 A HA -0.177 4.143 4.320 0.001 0.000 0.219 233 A C 1.975 179.574 177.584 0.024 0.000 1.169 233 A CA 1.917 53.974 52.037 0.033 0.000 0.635 233 A CB -0.930 18.087 19.000 0.028 0.000 0.810 233 A HN 0.719 nan 8.150 nan 0.000 0.446 234 E N -0.586 119.621 120.200 0.011 0.000 2.347 234 E HA -0.112 4.238 4.350 0.001 0.000 0.196 234 E C 0.468 177.075 176.600 0.011 0.000 1.008 234 E CA 1.064 57.468 56.400 0.007 0.000 0.852 234 E CB -0.130 29.567 29.700 -0.004 0.000 0.783 234 E HN 0.756 nan 8.360 nan 0.000 0.505 235 N N -1.086 117.622 118.700 0.014 0.000 2.170 235 N HA 0.052 4.793 4.740 0.001 0.000 0.222 235 N C 0.714 176.283 175.510 0.098 0.000 1.218 235 N CA 0.017 53.088 53.050 0.034 0.000 0.889 235 N CB 0.947 39.404 38.487 -0.049 0.000 1.083 235 N HN -0.113 nan 8.380 nan 0.000 0.520 236 T N 0.175 114.777 114.554 0.079 0.000 2.788 236 T HA -0.168 4.182 4.350 0.001 0.000 0.268 236 T C 2.294 177.042 174.700 0.079 0.000 1.044 236 T CA 1.985 64.140 62.100 0.092 0.000 1.139 236 T CB -0.276 68.634 68.868 0.070 0.000 0.867 236 T HN 0.562 nan 8.240 nan 0.000 0.454 237 E N 1.566 121.800 120.200 0.057 0.000 2.077 237 E HA -0.149 4.201 4.350 0.001 0.000 0.193 237 E C 2.292 178.917 176.600 0.041 0.000 0.989 237 E CA 2.108 58.526 56.400 0.031 0.000 0.800 237 E CB -1.230 28.481 29.700 0.018 0.000 0.746 237 E HN 0.715 nan 8.360 nan 0.000 0.452 238 K N 0.318 120.772 120.400 0.090 0.000 2.057 238 K HA 0.368 4.688 4.320 0.001 0.000 0.206 238 K C 2.704 179.344 176.600 0.067 0.000 1.050 238 K CA 1.743 58.091 56.287 0.103 0.000 0.935 238 K CB -1.070 31.566 32.500 0.227 0.000 0.715 238 K HN 0.820 nan 8.250 nan 0.000 0.439 239 A N 1.479 124.417 122.820 0.197 0.000 1.902 239 A HA -0.181 4.140 4.320 0.001 0.000 0.217 239 A C 2.376 179.960 177.584 0.000 0.000 1.181 239 A CA 2.015 54.123 52.037 0.118 0.000 0.623 239 A CB -0.296 18.873 19.000 0.282 0.000 0.818 239 A HN 0.610 nan 8.150 nan 0.000 0.443 240 K N -0.203 120.207 120.400 0.016 0.000 2.097 240 K HA -0.112 4.208 4.320 0.001 0.000 0.205 240 K C 2.065 178.650 176.600 -0.024 0.000 1.050 240 K CA 1.530 57.808 56.287 -0.015 0.000 0.938 240 K CB -0.150 32.334 32.500 -0.028 0.000 0.718 240 K HN 0.426 nan 8.250 nan 0.000 0.442 241 K N 0.664 121.040 120.400 -0.040 0.000 2.057 241 K HA -0.145 4.175 4.320 0.001 0.000 0.207 241 K C 2.094 178.668 176.600 -0.043 0.000 1.049 241 K CA 0.962 57.225 56.287 -0.040 0.000 0.931 241 K CB -0.191 32.278 32.500 -0.053 0.000 0.714 241 K HN 0.005 nan 8.250 nan 0.000 0.440 242 L N 1.593 122.742 121.223 -0.123 0.000 2.017 242 L HA -0.149 4.191 4.340 0.001 0.000 0.208 242 L C 1.917 178.706 176.870 -0.135 0.000 1.073 242 L CA 1.527 56.255 54.840 -0.186 0.000 0.745 242 L CB -0.441 41.391 42.059 -0.379 0.000 0.894 242 L HN 0.158 nan 8.230 nan 0.000 0.432 243 L N -1.904 119.257 121.223 -0.103 0.000 2.017 243 L HA -0.277 4.064 4.340 0.001 0.000 0.208 243 L C 2.531 179.356 176.870 -0.075 0.000 1.073 243 L CA 1.736 56.525 54.840 -0.086 0.000 0.745 243 L CB -0.655 41.371 42.059 -0.055 0.000 0.894 243 L HN 0.363 nan 8.230 nan 0.000 0.432 244 Y N 0.335 120.544 120.300 -0.152 0.000 2.165 244 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 244 Y C 2.431 178.246 175.900 -0.141 0.000 1.155 244 Y CA 1.587 59.596 58.100 -0.151 0.000 1.164 244 Y CB -0.204 38.177 38.460 -0.132 0.000 0.978 244 Y HN 0.148 nan 8.280 nan 0.000 0.513 245 A N -0.278 122.534 122.820 -0.012 0.000 1.898 245 A HA -0.153 4.167 4.320 0.001 0.000 0.216 245 A C 2.129 179.606 177.584 -0.178 0.000 1.181 245 A CA 1.573 53.556 52.037 -0.089 0.000 0.620 245 A CB -1.158 17.816 19.000 -0.042 0.000 0.819 245 A HN 0.520 nan 8.150 nan 0.000 0.442 246 L N 0.093 121.208 121.223 -0.179 0.000 2.046 246 L HA -0.109 4.231 4.340 0.001 0.000 0.208 246 L C 2.203 178.908 176.870 -0.274 0.000 1.077 246 L CA 1.736 56.448 54.840 -0.213 0.000 0.747 246 L CB -0.513 41.428 42.059 -0.196 0.000 0.896 246 L HN 0.429 nan 8.230 nan 0.000 0.432 247 I N -0.655 119.745 120.570 -0.284 0.000 2.208 247 I HA -0.313 3.858 4.170 0.001 0.000 0.245 247 I C 2.394 178.315 176.117 -0.328 0.000 1.097 247 I CA 0.944 62.056 61.300 -0.314 0.000 1.363 247 I CB -0.386 37.429 38.000 -0.308 0.000 1.051 247 I HN 0.369 nan 8.210 nan 0.000 0.413 248 Q N 0.504 120.093 119.800 -0.351 0.000 2.170 248 Q HA -0.224 4.117 4.340 0.001 0.000 0.203 248 Q C 2.067 177.930 176.000 -0.228 0.000 0.976 248 Q CA 1.341 56.964 55.803 -0.300 0.000 0.858 248 Q CB -0.448 28.100 28.738 -0.316 0.000 0.907 248 Q HN 0.515 nan 8.270 nan 0.000 0.433 249 K N 0.246 120.506 120.400 -0.234 0.000 2.296 249 K HA 0.038 4.359 4.320 0.001 0.000 0.200 249 K C 0.364 176.816 176.600 -0.247 0.000 1.048 249 K CA -0.036 56.129 56.287 -0.203 0.000 0.966 249 K CB 0.152 32.542 32.500 -0.184 0.000 0.754 249 K HN 0.115 nan 8.250 nan 0.000 0.466 250 L N 3.128 124.128 121.223 -0.373 0.000 2.490 250 L HA 0.093 4.433 4.340 0.001 0.000 0.274 250 L C -2.111 174.592 176.870 -0.278 0.000 1.201 250 L CA -1.749 52.759 54.840 -0.552 0.000 0.869 250 L CB 0.073 41.516 42.059 -1.027 0.000 1.123 250 L HN 0.011 nan 8.230 nan 0.000 0.484 251 P HA 0.146 nan 4.420 nan 0.000 0.274 251 P C 0.725 178.186 177.300 0.268 0.000 1.256 251 P CA -0.058 63.115 63.100 0.122 0.000 0.795 251 P CB 0.567 32.403 31.700 0.228 0.000 1.038 252 E N -0.088 120.235 120.200 0.205 0.000 2.058 252 E HA -0.024 4.326 4.350 0.001 0.000 0.194 252 E C 1.002 177.792 176.600 0.316 0.000 0.997 252 E CA 2.096 58.627 56.400 0.219 0.000 0.801 252 E CB -1.096 28.672 29.700 0.114 0.000 0.746 252 E HN 0.613 nan 8.360 nan 0.000 0.450 253 K N 0.747 121.290 120.400 0.238 0.000 2.422 253 K HA 0.637 4.957 4.320 0.001 0.000 0.251 253 K C -2.762 173.816 176.600 -0.036 0.000 0.933 253 K CA -1.330 54.979 56.287 0.037 0.000 0.798 253 K CB 1.058 33.543 32.500 -0.026 0.000 1.238 253 K HN 0.167 nan 8.250 nan 0.000 0.428 263 N N 0.330 119.011 118.700 -0.031 0.000 2.295 263 N HA 0.171 4.911 4.740 0.001 0.000 0.221 263 N C 0.225 175.716 175.510 -0.033 0.000 1.129 263 N CA 0.700 53.725 53.050 -0.042 0.000 0.836 263 N CB 0.137 38.589 38.487 -0.058 0.000 1.040 263 N HN 0.616 nan 8.380 nan 0.000 0.494 264 S N 0.703 116.386 115.700 -0.028 0.000 2.384 264 S HA 0.353 4.824 4.470 0.001 0.000 0.227 264 S C 1.079 175.658 174.600 -0.036 0.000 1.257 264 S CA -0.638 57.545 58.200 -0.029 0.000 1.249 264 S CB -0.390 62.795 63.200 -0.025 0.000 1.018 264 S HN 0.179 nan 8.310 nan 0.000 0.478 265 L N 0.202 121.403 121.223 -0.038 0.000 2.265 265 L HA -0.187 4.154 4.340 0.001 0.000 0.215 265 L C 3.159 179.988 176.870 -0.069 0.000 1.117 265 L CA 1.589 56.392 54.840 -0.063 0.000 0.782 265 L CB -0.373 41.655 42.059 -0.051 0.000 0.914 265 L HN 0.692 nan 8.230 nan 0.000 0.441 266 K N 0.196 120.569 120.400 -0.045 0.000 2.044 266 K HA -0.261 4.059 4.320 0.001 0.000 0.210 266 K C 1.893 178.469 176.600 -0.040 0.000 1.049 266 K CA 2.280 58.544 56.287 -0.038 0.000 0.927 266 K CB -1.907 30.576 32.500 -0.027 0.000 0.713 266 K HN 0.593 nan 8.250 nan 0.000 0.443 267 T N -2.934 111.598 114.554 -0.037 0.000 3.113 267 T HA 0.432 4.782 4.350 0.001 0.000 0.256 267 T C 2.006 176.685 174.700 -0.035 0.000 1.131 267 T CA 0.876 62.957 62.100 -0.031 0.000 1.074 267 T CB 0.172 69.025 68.868 -0.025 0.000 0.944 267 T HN 0.468 nan 8.240 nan 0.000 0.516 268 A N 0.870 123.656 122.820 -0.055 0.000 2.147 268 A HA 0.508 4.828 4.320 0.001 0.000 0.211 268 A C 0.953 178.481 177.584 -0.093 0.000 1.160 268 A CA -0.202 51.796 52.037 -0.065 0.000 0.781 268 A CB -0.201 18.736 19.000 -0.104 0.000 0.842 268 A HN 0.544 nan 8.150 nan 0.000 0.475 269 L N 1.431 122.592 121.223 -0.104 0.000 2.319 269 L HA 0.239 4.579 4.340 0.001 0.000 0.280 269 L C 0.170 177.016 176.870 -0.040 0.000 1.099 269 L CA -0.602 54.171 54.840 -0.110 0.000 0.828 269 L CB 1.237 43.236 42.059 -0.100 0.000 1.150 269 L HN 0.018 nan 8.230 nan 0.000 0.442 270 V N 0.000 119.906 119.914 -0.014 0.000 2.409 270 V HA 0.000 4.120 4.120 0.001 0.000 0.244 270 V CA 0.000 62.314 62.300 0.023 0.000 1.235 270 V CB 0.000 31.860 31.823 0.062 0.000 1.184 270 V HN 0.000 nan 8.190 nan 0.000 0.556