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 1g7y_1_F DATA FIRST_RESID 1 DATA SEQUENCE ADIQSFSFKN FNSSSFILQG DATVSSSKLR LTKVKGNGLP TLSSLGRAFY DATA SEQUENCE SSPIQIYDKS TGAVASWATS FTANIFAPNK SSSADGIAFA LVPVGSEPKS DATA SEQUENCE NSGFLGVFDS DVYDNSAQTV AVEFDTFSNT DWDPTSRHIG IDVNSIKSIR DATA SEQUENCE TASWGLANGQ NAEILITYNA ATSLLVASLV HPSRRTSYIV SERVDITNEL DATA SEQUENCE PEYVSIGFSA TTGLSEGYTE THDVLSWSFA SKLPXXXXXX XLDIASYLVR DATA SEQUENCE NVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 D N 2.541 122.961 120.400 0.033 0.000 2.280 2 D HA 0.488 5.129 4.640 0.001 0.000 0.236 2 D C -0.496 175.829 176.300 0.042 0.000 1.082 2 D CA 0.049 54.074 54.000 0.041 0.000 0.834 2 D CB 1.704 42.533 40.800 0.049 0.000 1.100 2 D HN 0.341 nan 8.370 nan 0.000 0.486 3 I N 2.280 122.873 120.570 0.039 0.000 2.479 3 I HA 0.060 4.231 4.170 0.001 0.000 0.279 3 I C 0.526 176.671 176.117 0.045 0.000 1.102 3 I CA -0.412 60.905 61.300 0.028 0.000 1.196 3 I CB 0.536 38.544 38.000 0.013 0.000 1.427 3 I HN -0.014 nan 8.210 nan 0.000 0.503 4 Q N 4.069 123.914 119.800 0.074 0.000 2.304 4 Q HA 0.611 4.952 4.340 0.001 0.000 0.260 4 Q C 0.039 176.086 176.000 0.078 0.000 0.965 4 Q CA -0.182 55.696 55.803 0.125 0.000 0.898 4 Q CB 1.312 30.174 28.738 0.206 0.000 1.196 4 Q HN 0.754 nan 8.270 nan 0.000 0.402 5 S N 1.519 117.263 115.700 0.074 0.000 2.567 5 S HA 0.782 5.253 4.470 0.001 0.000 0.270 5 S C -1.257 173.334 174.600 -0.015 0.000 1.152 5 S CA -0.987 57.180 58.200 -0.056 0.000 0.835 5 S CB 1.095 64.255 63.200 -0.066 0.000 1.115 5 S HN 0.577 nan 8.310 nan 0.000 0.459 6 F N -1.686 118.169 119.950 -0.158 0.000 2.693 6 F HA 0.894 5.422 4.527 0.001 0.000 0.309 6 F C -0.892 174.663 175.800 -0.408 0.000 1.129 6 F CA -0.739 57.047 58.000 -0.357 0.000 0.948 6 F CB 1.338 40.004 39.000 -0.557 0.000 1.315 6 F HN 0.830 nan 8.300 nan 0.000 0.447 7 S N 1.426 116.982 115.700 -0.241 0.000 2.668 7 S HA 0.729 5.199 4.470 0.001 0.000 0.277 7 S C -2.176 172.253 174.600 -0.286 0.000 1.170 7 S CA -0.355 57.740 58.200 -0.176 0.000 0.994 7 S CB 0.355 63.487 63.200 -0.113 0.000 1.051 7 S HN 0.545 nan 8.310 nan 0.000 0.484 8 F N 3.545 123.677 119.950 0.303 0.000 2.366 8 F HA 0.478 5.005 4.527 0.001 0.000 0.366 8 F C 1.233 177.044 175.800 0.019 0.000 1.096 8 F CA -0.744 57.379 58.000 0.204 0.000 1.060 8 F CB 1.284 40.539 39.000 0.427 0.000 1.282 8 F HN 0.704 nan 8.300 nan 0.000 0.450 9 K N 2.117 122.585 120.400 0.113 0.000 2.365 9 K HA 0.063 4.383 4.320 0.001 0.000 0.199 9 K C 0.301 176.838 176.600 -0.105 0.000 1.045 9 K CA 1.730 58.027 56.287 0.016 0.000 0.962 9 K CB -1.010 31.499 32.500 0.016 0.000 0.759 9 K HN 0.861 nan 8.250 nan 0.000 0.469 10 N N -3.388 115.202 118.700 -0.184 0.000 2.927 10 N HA 0.460 5.200 4.740 0.001 0.000 0.248 10 N C -0.728 174.514 175.510 -0.447 0.000 1.443 10 N CA -0.887 51.955 53.050 -0.346 0.000 0.870 10 N CB 0.372 38.789 38.487 -0.117 0.000 1.444 10 N HN -0.086 nan 8.380 nan 0.000 0.519 11 F N -1.531 118.438 119.950 0.031 0.000 2.850 11 F HA 0.389 4.917 4.527 0.001 0.000 0.306 11 F C 1.915 177.629 175.800 -0.144 0.000 1.162 11 F CA -0.411 57.511 58.000 -0.130 0.000 1.327 11 F CB -0.430 38.430 39.000 -0.234 0.000 0.953 11 F HN 0.776 nan 8.300 nan 0.000 0.507 12 N N 0.555 119.277 118.700 0.036 0.000 2.550 12 N HA 0.235 4.976 4.740 0.001 0.000 0.186 12 N C 0.754 176.266 175.510 0.004 0.000 1.110 12 N CA 1.019 54.078 53.050 0.016 0.000 0.912 12 N CB -0.169 38.328 38.487 0.016 0.000 0.968 12 N HN 0.394 nan 8.380 nan 0.000 0.448 13 S N -0.162 115.542 115.700 0.007 0.000 2.619 13 S HA 0.663 5.134 4.470 0.001 0.000 0.280 13 S C -0.192 174.336 174.600 -0.120 0.000 1.150 13 S CA -0.063 58.136 58.200 -0.003 0.000 0.978 13 S CB 0.906 64.161 63.200 0.091 0.000 1.041 13 S HN 1.091 nan 8.310 nan 0.000 0.485 14 S N 0.447 116.010 115.700 -0.228 0.000 2.541 14 S HA 0.821 5.292 4.470 0.001 0.000 0.271 14 S C -0.483 173.933 174.600 -0.308 0.000 1.133 14 S CA -0.101 57.782 58.200 -0.528 0.000 0.876 14 S CB 1.328 63.966 63.200 -0.935 0.000 1.105 14 S HN 1.431 nan 8.310 nan 0.000 0.470 15 S N 1.673 117.275 115.700 -0.164 0.000 2.139 15 S HA 0.478 4.949 4.470 0.001 0.000 0.183 15 S C -0.736 174.074 174.600 0.350 0.000 1.473 15 S CA -0.732 57.504 58.200 0.060 0.000 1.263 15 S CB -0.907 62.320 63.200 0.044 0.000 1.170 15 S HN 0.636 nan 8.310 nan 0.000 0.430 16 F N 0.878 120.750 119.950 -0.130 0.000 2.458 16 F HA 0.563 5.090 4.527 0.001 0.000 0.330 16 F C 0.366 176.131 175.800 -0.058 0.000 1.082 16 F CA -1.599 56.353 58.000 -0.080 0.000 0.995 16 F CB 1.284 40.206 39.000 -0.130 0.000 1.170 16 F HN 0.188 nan 8.300 nan 0.000 0.478 17 I N 4.107 124.779 120.570 0.169 0.000 2.307 17 I HA 0.227 4.398 4.170 0.001 0.000 0.289 17 I C -0.570 175.615 176.117 0.114 0.000 1.021 17 I CA -0.277 61.092 61.300 0.115 0.000 1.224 17 I CB 0.946 39.017 38.000 0.119 0.000 1.376 17 I HN 0.331 nan 8.210 nan 0.000 0.470 18 L N 7.220 128.486 121.223 0.071 0.000 2.325 18 L HA 0.496 4.836 4.340 0.001 0.000 0.279 18 L C -0.244 176.641 176.870 0.025 0.000 1.054 18 L CA -0.467 54.392 54.840 0.031 0.000 0.804 18 L CB 1.206 43.273 42.059 0.014 0.000 1.200 18 L HN 0.569 nan 8.230 nan 0.000 0.436 19 Q N 0.961 120.763 119.800 0.004 0.000 2.456 19 Q HA 0.592 4.933 4.340 0.001 0.000 0.283 19 Q C 0.237 176.232 176.000 -0.008 0.000 1.084 19 Q CA -0.329 55.482 55.803 0.013 0.000 0.801 19 Q CB 2.509 31.277 28.738 0.051 0.000 1.434 19 Q HN 0.801 nan 8.270 nan 0.000 0.419 20 G N 1.720 110.518 108.800 -0.003 0.000 2.574 20 G HA2 -0.317 3.643 3.960 0.001 0.000 0.286 20 G HA3 -0.317 3.643 3.960 0.001 0.000 0.286 20 G C -0.064 174.832 174.900 -0.007 0.000 1.212 20 G CA 0.449 45.545 45.100 -0.006 0.000 0.979 20 G HN 0.770 nan 8.290 nan 0.000 0.557 21 D N 1.963 122.359 120.400 -0.006 0.000 2.340 21 D HA 0.387 5.028 4.640 0.001 0.000 0.220 21 D C 1.508 177.803 176.300 -0.009 0.000 1.039 21 D CA 0.867 54.866 54.000 -0.002 0.000 0.866 21 D CB -0.286 40.520 40.800 0.010 0.000 0.913 21 D HN 0.888 nan 8.370 nan 0.000 0.523 22 A N 0.709 123.515 122.820 -0.023 0.000 2.567 22 A HA 0.278 4.598 4.320 0.001 0.000 0.240 22 A C 0.625 178.192 177.584 -0.028 0.000 1.053 22 A CA 0.613 52.628 52.037 -0.036 0.000 0.755 22 A CB 0.299 19.263 19.000 -0.061 0.000 0.978 22 A HN 0.075 nan 8.150 nan 0.000 0.507 23 T N 1.098 115.634 114.554 -0.030 0.000 2.868 23 T HA 0.524 4.874 4.350 0.001 0.000 0.306 23 T C -1.321 173.352 174.700 -0.045 0.000 1.224 23 T CA -0.368 61.713 62.100 -0.032 0.000 1.012 23 T CB 1.239 70.097 68.868 -0.016 0.000 1.221 23 T HN 0.736 nan 8.240 nan 0.000 0.499 24 V N 3.576 123.457 119.914 -0.055 0.000 2.448 24 V HA 0.842 4.963 4.120 0.001 0.000 0.295 24 V C -0.326 175.755 176.094 -0.021 0.000 1.025 24 V CA -0.512 61.754 62.300 -0.058 0.000 0.859 24 V CB 1.265 33.013 31.823 -0.124 0.000 0.988 24 V HN 1.057 nan 8.190 nan 0.000 0.431 25 S N 2.102 117.808 115.700 0.009 0.000 2.537 25 S HA 0.562 5.033 4.470 0.001 0.000 0.271 25 S C -0.138 174.480 174.600 0.030 0.000 1.148 25 S CA 0.003 58.211 58.200 0.013 0.000 0.868 25 S CB 1.892 65.097 63.200 0.008 0.000 1.115 25 S HN 1.130 nan 8.310 nan 0.000 0.461 26 S N 1.411 117.125 115.700 0.022 0.000 3.587 26 S HA -0.204 4.266 4.470 0.001 0.000 0.337 26 S C 0.736 175.359 174.600 0.039 0.000 1.119 26 S CA 1.693 59.907 58.200 0.024 0.000 0.976 26 S CB -2.514 60.699 63.200 0.022 0.000 0.922 26 S HN 2.544 nan 8.310 nan 0.000 0.503 27 S N -1.942 113.786 115.700 0.048 0.000 3.587 27 S HA -0.311 4.159 4.470 0.001 0.000 0.337 27 S C -0.192 174.500 174.600 0.152 0.000 1.119 27 S CA 1.809 60.054 58.200 0.074 0.000 0.976 27 S CB -1.867 61.350 63.200 0.029 0.000 0.922 27 S HN 1.338 nan 8.310 nan 0.000 0.503 28 K N -0.620 119.895 120.400 0.192 0.000 2.443 28 K HA 0.797 5.118 4.320 0.001 0.000 0.251 28 K C -0.722 176.034 176.600 0.260 0.000 0.972 28 K CA -1.516 54.957 56.287 0.311 0.000 0.833 28 K CB 1.339 33.939 32.500 0.166 0.000 1.317 28 K HN 0.212 nan 8.250 nan 0.000 0.441 29 L N 2.453 123.832 121.223 0.261 0.000 2.260 29 L HA 0.319 4.660 4.340 0.001 0.000 0.289 29 L C -0.745 176.113 176.870 -0.021 0.000 1.057 29 L CA -0.105 54.713 54.840 -0.036 0.000 0.811 29 L CB 0.360 42.247 42.059 -0.287 0.000 1.184 29 L HN 0.576 nan 8.230 nan 0.000 0.429 30 R N 6.269 126.759 120.500 -0.017 0.000 2.239 30 R HA 0.276 4.616 4.340 0.001 0.000 0.332 30 R C 0.610 176.905 176.300 -0.008 0.000 0.988 30 R CA -0.483 55.621 56.100 0.006 0.000 0.859 30 R CB 0.933 31.247 30.300 0.023 0.000 1.148 30 R HN 0.771 nan 8.270 nan 0.000 0.482 31 L N 1.054 122.274 121.223 -0.005 0.000 2.109 31 L HA -0.057 4.284 4.340 0.001 0.000 0.207 31 L C 1.099 177.982 176.870 0.021 0.000 1.086 31 L CA 1.192 56.019 54.840 -0.022 0.000 0.760 31 L CB -0.195 41.832 42.059 -0.053 0.000 0.910 31 L HN 0.590 nan 8.230 nan 0.000 0.437 32 T N -2.523 112.086 114.554 0.093 0.000 2.855 32 T HA 0.572 4.923 4.350 0.001 0.000 0.281 32 T C -0.092 174.654 174.700 0.076 0.000 1.007 32 T CA -0.883 61.280 62.100 0.106 0.000 1.009 32 T CB 1.621 70.629 68.868 0.233 0.000 0.983 32 T HN 0.087 nan 8.240 nan 0.000 0.455 33 K N 1.608 122.040 120.400 0.053 0.000 2.484 33 K HA 0.499 4.820 4.320 0.001 0.000 0.280 33 K C -0.152 176.474 176.600 0.042 0.000 1.013 33 K CA -0.309 56.001 56.287 0.039 0.000 1.029 33 K CB -0.213 32.304 32.500 0.029 0.000 0.902 33 K HN 0.713 nan 8.250 nan 0.000 0.481 34 V N 2.166 122.102 119.914 0.036 0.000 2.540 34 V HA 0.663 4.784 4.120 0.001 0.000 0.302 34 V C 0.800 176.912 176.094 0.029 0.000 1.035 34 V CA -0.759 61.563 62.300 0.038 0.000 0.873 34 V CB 1.093 32.942 31.823 0.043 0.000 0.992 34 V HN 1.232 nan 8.190 nan 0.000 0.428 35 K N 2.265 122.682 120.400 0.028 0.000 2.143 35 K HA 0.461 4.782 4.320 0.001 0.000 0.239 35 K C 1.601 178.214 176.600 0.020 0.000 1.048 35 K CA 0.370 56.670 56.287 0.022 0.000 0.867 35 K CB -0.422 32.090 32.500 0.021 0.000 1.088 35 K HN 1.071 nan 8.250 nan 0.000 0.510 36 G N 0.666 109.475 108.800 0.015 0.000 2.440 36 G HA2 -0.280 3.680 3.960 0.001 0.000 0.218 36 G HA3 -0.280 3.680 3.960 0.001 0.000 0.218 36 G C 1.198 176.106 174.900 0.014 0.000 1.154 36 G CA 1.216 46.324 45.100 0.013 0.000 0.767 36 G HN 0.898 nan 8.290 nan 0.000 0.552 37 N N 0.908 119.617 118.700 0.017 0.000 2.571 37 N HA 0.093 4.834 4.740 0.001 0.000 0.189 37 N C 1.503 177.029 175.510 0.025 0.000 1.154 37 N CA 1.217 54.278 53.050 0.018 0.000 0.907 37 N CB -0.434 38.065 38.487 0.020 0.000 0.977 37 N HN 0.634 nan 8.380 nan 0.000 0.449 38 G N -0.099 108.719 108.800 0.030 0.000 2.132 38 G HA2 -0.230 3.730 3.960 0.001 0.000 0.234 38 G HA3 -0.230 3.730 3.960 0.001 0.000 0.234 38 G C -0.401 174.544 174.900 0.074 0.000 0.989 38 G CA 0.106 45.230 45.100 0.040 0.000 0.676 38 G HN 0.344 nan 8.290 nan 0.000 0.522 39 L N 0.395 121.658 121.223 0.065 0.000 2.334 39 L HA 0.481 4.822 4.340 0.001 0.000 0.275 39 L C -1.856 175.044 176.870 0.050 0.000 1.036 39 L CA -2.410 52.475 54.840 0.074 0.000 0.807 39 L CB 1.635 43.726 42.059 0.053 0.000 1.231 39 L HN -0.134 nan 8.230 nan 0.000 0.438 40 P HA 0.083 nan 4.420 nan 0.000 0.269 40 P C -0.557 176.754 177.300 0.019 0.000 1.215 40 P CA -0.011 63.102 63.100 0.021 0.000 0.780 40 P CB 0.630 32.320 31.700 -0.017 0.000 0.898 41 T N 1.474 116.047 114.554 0.030 0.000 2.952 41 T HA 0.526 4.876 4.350 0.001 0.000 0.286 41 T C -0.010 174.711 174.700 0.034 0.000 1.024 41 T CA -0.560 61.557 62.100 0.029 0.000 1.029 41 T CB 0.328 69.215 68.868 0.031 0.000 1.094 41 T HN 0.132 nan 8.240 nan 0.000 0.515 42 L N 0.974 122.215 121.223 0.029 0.000 2.375 42 L HA 0.392 4.733 4.340 0.001 0.000 0.268 42 L C 0.866 177.754 176.870 0.031 0.000 1.058 42 L CA -0.693 54.166 54.840 0.032 0.000 0.803 42 L CB 1.261 43.336 42.059 0.027 0.000 1.212 42 L HN 0.786 nan 8.230 nan 0.000 0.451 43 S N 0.131 115.850 115.700 0.031 0.000 3.533 43 S HA -0.178 4.293 4.470 0.001 0.000 0.347 43 S C 0.182 174.802 174.600 0.033 0.000 1.101 43 S CA 0.927 59.145 58.200 0.030 0.000 1.009 43 S CB -1.056 62.158 63.200 0.023 0.000 0.916 43 S HN 0.717 nan 8.310 nan 0.000 0.496 44 S N 0.172 115.898 115.700 0.043 0.000 2.585 44 S HA 0.807 5.278 4.470 0.001 0.000 0.277 44 S C -0.429 174.192 174.600 0.034 0.000 1.241 44 S CA -0.598 57.627 58.200 0.042 0.000 1.041 44 S CB 1.117 64.353 63.200 0.060 0.000 0.987 44 S HN 0.543 nan 8.310 nan 0.000 0.512 45 L N 3.507 124.742 121.223 0.019 0.000 2.562 45 L HA 0.770 5.110 4.340 0.001 0.000 0.266 45 L C -0.527 176.336 176.870 -0.012 0.000 0.949 45 L CA -0.146 54.695 54.840 0.002 0.000 0.879 45 L CB 1.472 43.537 42.059 0.010 0.000 1.278 45 L HN 0.827 nan 8.230 nan 0.000 0.404 46 G N 4.274 113.052 108.800 -0.036 0.000 2.667 46 G HA2 0.732 4.692 3.960 0.001 0.000 0.298 46 G HA3 0.732 4.692 3.960 0.001 0.000 0.298 46 G C -1.773 173.063 174.900 -0.106 0.000 1.377 46 G CA -0.685 44.382 45.100 -0.054 0.000 0.964 46 G HN 0.554 nan 8.290 nan 0.000 0.493 47 R N -0.226 120.190 120.500 -0.140 0.000 2.771 47 R HA 0.807 5.148 4.340 0.001 0.000 0.274 47 R C -1.197 174.876 176.300 -0.380 0.000 0.987 47 R CA -0.974 54.946 56.100 -0.300 0.000 0.908 47 R CB 2.701 32.868 30.300 -0.223 0.000 1.213 47 R HN 0.827 nan 8.270 nan 0.000 0.468 48 A N 2.288 124.695 122.820 -0.689 0.000 2.437 48 A HA 0.752 5.073 4.320 0.001 0.000 0.293 48 A C -1.575 175.475 177.584 -0.891 0.000 1.038 48 A CA -0.567 51.154 52.037 -0.527 0.000 0.708 48 A CB 0.923 19.766 19.000 -0.262 0.000 1.251 48 A HN 0.504 nan 8.150 nan 0.000 0.409 49 F N 0.409 120.259 119.950 -0.168 0.000 2.577 49 F HA 0.515 5.042 4.527 0.001 0.000 0.318 49 F C -0.185 175.566 175.800 -0.082 0.000 1.065 49 F CA -0.788 57.124 58.000 -0.145 0.000 0.929 49 F CB 1.396 40.320 39.000 -0.127 0.000 1.237 49 F HN 0.623 nan 8.300 nan 0.000 0.468 50 Y N 1.440 121.795 120.300 0.092 0.000 2.511 50 Y HA 0.120 4.671 4.550 0.001 0.000 0.332 50 Y C 1.570 177.476 175.900 0.009 0.000 1.177 50 Y CA -0.294 57.772 58.100 -0.056 0.000 1.422 50 Y CB 1.134 39.507 38.460 -0.145 0.000 1.271 50 Y HN 0.650 nan 8.280 nan 0.000 0.550 51 S N 1.683 117.135 115.700 -0.413 0.000 2.547 51 S HA -0.035 4.435 4.470 0.001 0.000 0.235 51 S C 0.693 175.092 174.600 -0.335 0.000 0.980 51 S CA 0.444 58.464 58.200 -0.300 0.000 0.941 51 S CB -0.270 62.788 63.200 -0.237 0.000 0.763 51 S HN 0.480 nan 8.310 nan 0.000 0.532 52 S N 2.172 117.572 115.700 -0.501 0.000 2.482 52 S HA 0.640 5.111 4.470 0.001 0.000 0.303 52 S C -3.040 171.566 174.600 0.009 0.000 1.091 52 S CA -1.826 56.247 58.200 -0.212 0.000 1.057 52 S CB 1.015 64.098 63.200 -0.195 0.000 1.031 52 S HN 0.062 nan 8.310 nan 0.000 0.485 53 P HA 0.330 nan 4.420 nan 0.000 0.271 53 P C -1.094 176.295 177.300 0.148 0.000 1.216 53 P CA -0.349 62.791 63.100 0.067 0.000 0.776 53 P CB 0.366 32.099 31.700 0.056 0.000 0.881 54 I N 1.981 122.600 120.570 0.081 0.000 2.412 54 I HA 0.237 4.408 4.170 0.001 0.000 0.296 54 I C 0.458 176.542 176.117 -0.056 0.000 0.987 54 I CA -0.414 60.914 61.300 0.046 0.000 1.180 54 I CB 1.447 39.410 38.000 -0.061 0.000 1.340 54 I HN 0.279 nan 8.210 nan 0.000 0.455 55 Q N 5.500 125.215 119.800 -0.142 0.000 2.337 55 Q HA 0.253 4.594 4.340 0.001 0.000 0.255 55 Q C 0.278 176.116 176.000 -0.269 0.000 0.997 55 Q CA -0.298 55.198 55.803 -0.511 0.000 0.925 55 Q CB 0.732 29.113 28.738 -0.596 0.000 1.212 55 Q HN 0.551 nan 8.270 nan 0.000 0.436 56 I N 4.414 124.809 120.570 -0.291 0.000 2.584 56 I HA -0.042 4.129 4.170 0.001 0.000 0.255 56 I C 0.392 176.589 176.117 0.134 0.000 1.145 56 I CA 1.078 62.360 61.300 -0.031 0.000 1.462 56 I CB -0.998 37.020 38.000 0.031 0.000 1.102 56 I HN 0.619 nan 8.210 nan 0.000 0.433 57 Y N -2.023 118.231 120.300 -0.077 0.000 2.713 57 Y HA 0.611 5.161 4.550 0.001 0.000 0.335 57 Y C -1.110 174.742 175.900 -0.080 0.000 1.222 57 Y CA -1.775 56.306 58.100 -0.031 0.000 1.061 57 Y CB 0.754 39.223 38.460 0.015 0.000 1.314 57 Y HN -0.167 nan 8.280 nan 0.000 0.453 58 D N 1.113 121.608 120.400 0.158 0.000 2.440 58 D HA 0.277 4.918 4.640 0.001 0.000 0.239 58 D C 0.650 177.062 176.300 0.187 0.000 1.084 58 D CA 0.280 54.321 54.000 0.068 0.000 0.843 58 D CB 2.080 42.908 40.800 0.048 0.000 1.097 58 D HN 0.976 nan 8.370 nan 0.000 0.531 59 K N 1.788 122.301 120.400 0.188 0.000 2.063 59 K HA -0.173 4.147 4.320 0.001 0.000 0.208 59 K C 1.883 178.555 176.600 0.119 0.000 1.048 59 K CA 2.178 58.588 56.287 0.204 0.000 0.928 59 K CB -0.994 31.613 32.500 0.178 0.000 0.713 59 K HN 0.561 nan 8.250 nan 0.000 0.442 60 S N 0.144 115.897 115.700 0.088 0.000 2.461 60 S HA -0.107 4.363 4.470 0.001 0.000 0.228 60 S C 2.058 176.693 174.600 0.057 0.000 1.005 60 S CA 1.653 59.892 58.200 0.064 0.000 0.942 60 S CB -0.382 62.850 63.200 0.054 0.000 0.776 60 S HN 0.774 nan 8.310 nan 0.000 0.514 61 T N -3.743 110.849 114.554 0.064 0.000 3.054 61 T HA 0.530 4.881 4.350 0.001 0.000 0.255 61 T C 1.591 176.326 174.700 0.057 0.000 1.035 61 T CA 0.588 62.720 62.100 0.054 0.000 0.941 61 T CB -0.009 68.888 68.868 0.049 0.000 1.026 61 T HN 1.083 nan 8.240 nan 0.000 0.533 62 G N 1.648 110.492 108.800 0.074 0.000 2.189 62 G HA2 -0.130 3.831 3.960 0.001 0.000 0.267 62 G HA3 -0.130 3.831 3.960 0.001 0.000 0.267 62 G C 0.377 175.321 174.900 0.073 0.000 0.975 62 G CA 0.032 45.172 45.100 0.065 0.000 0.644 62 G HN 1.273 nan 8.290 nan 0.000 0.537 63 A N -0.467 122.406 122.820 0.089 0.000 2.440 63 A HA 0.650 4.971 4.320 0.001 0.000 0.251 63 A C 0.287 177.957 177.584 0.144 0.000 1.089 63 A CA 0.511 52.603 52.037 0.092 0.000 0.779 63 A CB 1.034 20.080 19.000 0.076 0.000 1.022 63 A HN 1.182 nan 8.150 nan 0.000 0.492 64 V N 2.111 122.108 119.914 0.138 0.000 2.487 64 V HA 0.587 4.707 4.120 0.001 0.000 0.298 64 V C 0.663 176.881 176.094 0.207 0.000 1.028 64 V CA -0.377 62.046 62.300 0.204 0.000 0.860 64 V CB 1.255 33.187 31.823 0.182 0.000 0.991 64 V HN 1.229 nan 8.190 nan 0.000 0.427 65 A N 3.653 126.633 122.820 0.266 0.000 2.351 65 A HA 0.704 5.025 4.320 0.001 0.000 0.257 65 A C 0.365 178.156 177.584 0.345 0.000 1.087 65 A CA -0.092 52.106 52.037 0.270 0.000 0.798 65 A CB 0.497 19.668 19.000 0.286 0.000 1.033 65 A HN 0.744 nan 8.150 nan 0.000 0.488 66 S N 1.499 117.321 115.700 0.203 0.000 2.472 66 S HA 0.762 5.233 4.470 0.001 0.000 0.303 66 S C -0.766 173.884 174.600 0.084 0.000 1.099 66 S CA -0.442 57.782 58.200 0.040 0.000 1.077 66 S CB 0.624 63.772 63.200 -0.088 0.000 1.031 66 S HN 0.734 nan 8.310 nan 0.000 0.487 67 W N 0.417 121.698 121.300 -0.031 0.000 3.018 67 W HA 0.844 5.504 4.660 0.001 0.000 0.352 67 W C -1.420 174.915 176.519 -0.306 0.000 1.230 67 W CA -1.344 55.848 57.345 -0.256 0.000 1.162 67 W CB 1.066 30.402 29.460 -0.205 0.000 1.483 67 W HN 0.762 nan 8.180 nan 0.000 0.584 68 A N 0.997 123.667 122.820 -0.250 0.000 2.574 68 A HA 0.691 5.011 4.320 0.001 0.000 0.297 68 A C -1.528 175.882 177.584 -0.290 0.000 1.062 68 A CA -0.458 51.389 52.037 -0.316 0.000 0.686 68 A CB 1.915 20.510 19.000 -0.674 0.000 1.285 68 A HN 0.672 nan 8.150 nan 0.000 0.403 69 T N 0.382 114.978 114.554 0.069 0.000 2.916 69 T HA 0.773 5.124 4.350 0.001 0.000 0.305 69 T C -0.879 174.035 174.700 0.357 0.000 1.119 69 T CA 0.300 62.569 62.100 0.283 0.000 1.008 69 T CB 1.227 70.321 68.868 0.377 0.000 1.129 69 T HN 1.963 nan 8.240 nan 0.000 0.480 70 S N 2.911 118.925 115.700 0.523 0.000 2.540 70 S HA 0.924 5.394 4.470 0.001 0.000 0.275 70 S C -1.165 173.808 174.600 0.622 0.000 1.123 70 S CA -0.839 57.589 58.200 0.381 0.000 0.907 70 S CB 1.365 64.711 63.200 0.243 0.000 1.081 70 S HN 0.912 nan 8.310 nan 0.000 0.476 71 F N -1.736 118.388 119.950 0.289 0.000 2.693 71 F HA 0.811 5.338 4.527 0.001 0.000 0.309 71 F C -1.096 174.774 175.800 0.116 0.000 1.129 71 F CA -0.902 57.278 58.000 0.301 0.000 0.948 71 F CB 1.131 40.349 39.000 0.363 0.000 1.315 71 F HN 0.473 nan 8.300 nan 0.000 0.447 72 T N 1.931 116.647 114.554 0.270 0.000 2.770 72 T HA 0.807 5.157 4.350 0.001 0.000 0.283 72 T C -0.478 174.324 174.700 0.171 0.000 0.988 72 T CA -0.379 61.782 62.100 0.102 0.000 0.957 72 T CB 1.223 70.148 68.868 0.094 0.000 0.930 72 T HN 0.967 nan 8.240 nan 0.000 0.443 73 A N 3.386 126.263 122.820 0.096 0.000 2.356 73 A HA 0.836 5.157 4.320 0.001 0.000 0.323 73 A C -0.479 177.172 177.584 0.112 0.000 1.119 73 A CA -0.851 51.256 52.037 0.116 0.000 0.790 73 A CB 1.177 20.252 19.000 0.126 0.000 1.273 73 A HN 0.680 nan 8.150 nan 0.000 0.452 74 N N 1.453 120.227 118.700 0.123 0.000 2.480 74 N HA 0.444 5.185 4.740 0.001 0.000 0.289 74 N C -1.883 173.717 175.510 0.149 0.000 1.073 74 N CA -0.185 52.951 53.050 0.143 0.000 0.885 74 N CB 1.104 39.656 38.487 0.107 0.000 1.421 74 N HN 0.562 nan 8.380 nan 0.000 0.503 75 I N 3.590 124.274 120.570 0.190 0.000 2.382 75 I HA 0.340 4.511 4.170 0.001 0.000 0.286 75 I C -0.994 175.222 176.117 0.164 0.000 1.002 75 I CA -0.842 60.542 61.300 0.141 0.000 1.135 75 I CB 1.186 39.318 38.000 0.220 0.000 1.288 75 I HN 0.379 nan 8.210 nan 0.000 0.448 76 F N 7.260 127.177 119.950 -0.054 0.000 2.445 76 F HA 0.725 5.253 4.527 0.001 0.000 0.348 76 F C -0.327 175.428 175.800 -0.075 0.000 1.125 76 F CA -0.874 57.095 58.000 -0.050 0.000 0.983 76 F CB 1.215 40.193 39.000 -0.037 0.000 1.198 76 F HN 0.419 nan 8.300 nan 0.000 0.436 77 A N 8.243 130.623 122.820 -0.734 0.000 2.256 77 A HA 0.560 4.881 4.320 0.001 0.000 0.317 77 A C -2.106 174.897 177.584 -0.968 0.000 1.318 77 A CA -1.641 49.996 52.037 -0.667 0.000 0.894 77 A CB 0.527 19.320 19.000 -0.345 0.000 1.165 77 A HN 0.630 nan 8.150 nan 0.000 0.525 78 P HA -0.160 nan 4.420 nan 0.000 0.216 78 P C 0.301 177.402 177.300 -0.332 0.000 1.154 78 P CA 1.377 64.130 63.100 -0.577 0.000 0.865 78 P CB 0.217 31.757 31.700 -0.265 0.000 0.789 79 N N -1.704 116.816 118.700 -0.300 0.000 2.626 79 N HA 0.191 4.932 4.740 0.001 0.000 0.242 79 N C 1.074 176.447 175.510 -0.227 0.000 1.005 79 N CA -0.012 52.907 53.050 -0.219 0.000 0.905 79 N CB 0.591 38.953 38.487 -0.207 0.000 1.128 79 N HN -0.207 nan 8.380 nan 0.000 0.512 80 K N 1.446 121.732 120.400 -0.190 0.000 2.052 80 K HA -0.211 4.109 4.320 0.001 0.000 0.215 80 K C 1.786 178.303 176.600 -0.138 0.000 1.053 80 K CA 2.507 58.696 56.287 -0.163 0.000 0.934 80 K CB -1.420 31.008 32.500 -0.120 0.000 0.717 80 K HN 0.740 nan 8.250 nan 0.000 0.450 81 S N -0.615 115.013 115.700 -0.120 0.000 2.595 81 S HA 0.034 4.504 4.470 0.001 0.000 0.235 81 S C 1.786 176.319 174.600 -0.113 0.000 0.974 81 S CA 1.131 59.278 58.200 -0.090 0.000 0.942 81 S CB -0.062 63.098 63.200 -0.067 0.000 0.766 81 S HN 0.514 nan 8.310 nan 0.000 0.536 82 S N 1.736 117.301 115.700 -0.225 0.000 2.578 82 S HA 0.257 4.727 4.470 0.001 0.000 0.231 82 S C 0.566 174.989 174.600 -0.296 0.000 0.994 82 S CA -0.144 57.765 58.200 -0.484 0.000 0.956 82 S CB -0.500 62.319 63.200 -0.636 0.000 0.870 82 S HN 0.688 nan 8.310 nan 0.000 0.494 83 S N 1.731 117.371 115.700 -0.100 0.000 2.563 83 S HA 0.594 5.065 4.470 0.001 0.000 0.294 83 S C -0.022 174.681 174.600 0.172 0.000 1.279 83 S CA 0.059 58.252 58.200 -0.012 0.000 1.069 83 S CB 0.750 63.932 63.200 -0.029 0.000 0.828 83 S HN 0.844 nan 8.310 nan 0.000 0.497 84 A N 2.118 125.031 122.820 0.154 0.000 2.594 84 A HA 0.590 4.911 4.320 0.001 0.000 0.296 84 A C -0.100 177.624 177.584 0.234 0.000 1.061 84 A CA -0.711 51.452 52.037 0.211 0.000 0.689 84 A CB 1.004 20.038 19.000 0.058 0.000 1.280 84 A HN 0.717 nan 8.150 nan 0.000 0.406 85 D N 0.028 120.586 120.400 0.265 0.000 2.455 85 D HA 0.416 5.056 4.640 0.001 0.000 0.228 85 D C 0.846 177.321 176.300 0.291 0.000 1.070 85 D CA 1.734 55.878 54.000 0.241 0.000 0.881 85 D CB 1.351 42.240 40.800 0.149 0.000 1.087 85 D HN 1.431 nan 8.370 nan 0.000 0.498 86 G N 0.823 109.803 108.800 0.300 0.000 2.361 86 G HA2 0.103 4.063 3.960 0.001 0.000 0.331 86 G HA3 0.103 4.063 3.960 0.001 0.000 0.331 86 G C -1.813 173.109 174.900 0.037 0.000 1.324 86 G CA -0.610 44.682 45.100 0.320 0.000 0.984 86 G HN 0.112 nan 8.290 nan 0.000 0.586 87 I N -0.079 120.628 120.570 0.229 0.000 2.730 87 I HA 0.840 5.011 4.170 0.001 0.000 0.298 87 I C -0.201 176.122 176.117 0.344 0.000 1.089 87 I CA -0.940 60.462 61.300 0.171 0.000 1.041 87 I CB 1.927 40.070 38.000 0.239 0.000 1.235 87 I HN 1.600 nan 8.210 nan 0.000 0.423 88 A N 5.658 128.636 122.820 0.263 0.000 2.449 88 A HA 0.616 4.937 4.320 0.001 0.000 0.302 88 A C -1.665 176.079 177.584 0.266 0.000 1.048 88 A CA -0.433 51.788 52.037 0.306 0.000 0.708 88 A CB 1.229 20.322 19.000 0.155 0.000 1.274 88 A HN 0.633 nan 8.150 nan 0.000 0.410 89 F N 2.362 122.447 119.950 0.225 0.000 2.411 89 F HA 0.693 5.220 4.527 0.001 0.000 0.350 89 F C 0.187 175.980 175.800 -0.012 0.000 1.114 89 F CA -0.197 57.788 58.000 -0.026 0.000 1.135 89 F CB 0.967 40.078 39.000 0.186 0.000 1.120 89 F HN 0.850 nan 8.300 nan 0.000 0.495 90 A N 5.922 128.195 122.820 -0.913 0.000 2.498 90 A HA 0.805 5.126 4.320 0.001 0.000 0.298 90 A C -2.061 175.145 177.584 -0.629 0.000 1.075 90 A CA -0.751 50.943 52.037 -0.572 0.000 0.714 90 A CB 1.396 20.232 19.000 -0.273 0.000 1.299 90 A HN 0.689 nan 8.150 nan 0.000 0.407 91 L N 1.673 122.668 121.223 -0.380 0.000 2.316 91 L HA 0.628 4.968 4.340 0.001 0.000 0.280 91 L C 0.028 176.756 176.870 -0.236 0.000 1.006 91 L CA -0.391 54.259 54.840 -0.317 0.000 0.836 91 L CB 1.446 43.357 42.059 -0.246 0.000 1.221 91 L HN 0.735 nan 8.230 nan 0.000 0.418 92 V N 1.384 121.126 119.914 -0.287 0.000 3.126 92 V HA 0.807 4.928 4.120 0.001 0.000 0.314 92 V C -2.718 173.207 176.094 -0.282 0.000 1.138 92 V CA -2.868 59.259 62.300 -0.289 0.000 1.034 92 V CB 2.115 33.714 31.823 -0.373 0.000 1.075 92 V HN 0.411 nan 8.190 nan 0.000 0.442 93 P HA 0.178 nan 4.420 nan 0.000 0.265 93 P C 1.144 178.302 177.300 -0.238 0.000 1.193 93 P CA 0.210 63.202 63.100 -0.180 0.000 0.765 93 P CB 0.889 32.504 31.700 -0.141 0.000 0.823 94 V N 3.924 123.723 119.914 -0.191 0.000 2.233 94 V HA -0.284 3.837 4.120 0.001 0.000 0.252 94 V C 2.240 178.195 176.094 -0.231 0.000 1.063 94 V CA 2.809 64.984 62.300 -0.209 0.000 1.032 94 V CB -1.613 30.122 31.823 -0.147 0.000 0.645 94 V HN 0.871 nan 8.190 nan 0.000 0.446 95 G N -1.141 107.551 108.800 -0.180 0.000 2.985 95 G HA2 -0.011 3.950 3.960 0.001 0.000 0.209 95 G HA3 -0.011 3.950 3.960 0.001 0.000 0.209 95 G C 0.701 175.499 174.900 -0.171 0.000 1.165 95 G CA 0.650 45.654 45.100 -0.160 0.000 0.776 95 G HN 0.486 nan 8.290 nan 0.000 0.541 96 S N 0.000 115.568 115.700 -0.221 0.000 2.817 96 S HA -0.052 4.419 4.470 0.001 0.000 0.333 96 S C 0.212 174.716 174.600 -0.160 0.000 1.227 96 S CA 0.242 58.315 58.200 -0.211 0.000 1.027 96 S CB 0.549 63.572 63.200 -0.295 0.000 0.732 96 S HN 0.449 nan 8.310 nan 0.000 0.499 97 E N 4.003 124.140 120.200 -0.105 0.000 2.222 97 E HA 0.581 4.931 4.350 0.001 0.000 0.267 97 E C -2.474 174.098 176.600 -0.046 0.000 0.963 97 E CA -2.184 54.180 56.400 -0.059 0.000 0.837 97 E CB 0.982 30.650 29.700 -0.054 0.000 1.183 97 E HN 0.396 nan 8.360 nan 0.000 0.403 98 P HA 0.019 nan 4.420 nan 0.000 0.266 98 P C -0.849 176.426 177.300 -0.041 0.000 1.193 98 P CA 0.060 63.150 63.100 -0.015 0.000 0.770 98 P CB 0.607 32.305 31.700 -0.003 0.000 0.836 99 K N 0.428 120.798 120.400 -0.050 0.000 2.415 99 K HA 0.474 4.795 4.320 0.001 0.000 0.275 99 K C 0.174 176.747 176.600 -0.045 0.000 1.019 99 K CA -0.477 55.771 56.287 -0.066 0.000 1.173 99 K CB -0.211 32.236 32.500 -0.090 0.000 1.602 99 K HN 0.268 nan 8.250 nan 0.000 0.717 100 S N 0.823 116.477 115.700 -0.077 0.000 2.573 100 S HA 0.050 4.521 4.470 0.001 0.000 0.277 100 S C 0.288 174.954 174.600 0.110 0.000 1.346 100 S CA -0.363 57.802 58.200 -0.058 0.000 1.034 100 S CB -0.313 62.674 63.200 -0.356 0.000 0.879 100 S HN 0.611 nan 8.310 nan 0.000 0.528 101 N N 0.295 119.077 118.700 0.137 0.000 2.514 101 N HA 0.458 5.199 4.740 0.001 0.000 0.299 101 N C 0.680 176.333 175.510 0.240 0.000 1.292 101 N CA -0.304 52.839 53.050 0.154 0.000 0.963 101 N CB 0.257 38.798 38.487 0.089 0.000 1.124 101 N HN 0.515 nan 8.380 nan 0.000 0.580 102 S N -1.158 114.632 115.700 0.150 0.000 4.112 102 S HA -0.301 4.169 4.470 0.001 0.000 0.602 102 S C 1.465 176.165 174.600 0.168 0.000 1.939 102 S CA 1.613 59.886 58.200 0.123 0.000 4.230 102 S CB -2.077 61.181 63.200 0.096 0.000 0.245 102 S HN 1.048 nan 8.310 nan 0.000 0.530 103 G N -0.315 108.586 108.800 0.169 0.000 2.501 103 G HA2 -0.054 3.907 3.960 0.001 0.000 0.220 103 G HA3 -0.054 3.907 3.960 0.001 0.000 0.220 103 G C 0.961 175.924 174.900 0.104 0.000 1.114 103 G CA 1.276 46.488 45.100 0.187 0.000 0.757 103 G HN 0.540 nan 8.290 nan 0.000 0.559 104 F N -0.189 119.917 119.950 0.259 0.000 2.797 104 F HA 0.357 4.884 4.527 0.001 0.000 0.302 104 F C 1.425 177.312 175.800 0.144 0.000 1.130 104 F CA -0.251 57.857 58.000 0.180 0.000 1.387 104 F CB 0.088 39.161 39.000 0.121 0.000 1.107 104 F HN -0.091 nan 8.300 nan 0.000 0.577 105 L N -0.002 121.365 121.223 0.240 0.000 4.491 105 L HA -0.355 3.985 4.340 0.001 0.000 0.433 105 L C 1.510 178.420 176.870 0.067 0.000 1.135 105 L CA 0.636 55.555 54.840 0.132 0.000 0.971 105 L CB -2.312 39.828 42.059 0.134 0.000 1.949 105 L HN 0.498 nan 8.230 nan 0.000 0.953 106 G N -1.137 107.719 108.800 0.094 0.000 2.162 106 G HA2 -0.300 3.661 3.960 0.001 0.000 0.260 106 G HA3 -0.300 3.661 3.960 0.001 0.000 0.260 106 G C 0.533 175.398 174.900 -0.058 0.000 0.976 106 G CA 0.800 45.912 45.100 0.020 0.000 0.655 106 G HN 0.937 nan 8.290 nan 0.000 0.533 107 V N -4.661 115.174 119.914 -0.130 0.000 3.562 107 V HA 0.735 4.856 4.120 0.001 0.000 0.270 107 V C 0.670 176.356 176.094 -0.680 0.000 1.418 107 V CA 0.163 62.205 62.300 -0.429 0.000 1.033 107 V CB -0.216 31.237 31.823 -0.617 0.000 0.820 107 V HN 0.259 nan 8.190 nan 0.000 0.441 108 F N 0.370 120.349 119.950 0.049 0.000 2.640 108 F HA 0.720 5.248 4.527 0.001 0.000 0.324 108 F C 0.763 176.518 175.800 -0.075 0.000 1.077 108 F CA -1.060 56.951 58.000 0.017 0.000 0.965 108 F CB 1.574 40.611 39.000 0.063 0.000 1.351 108 F HN -0.245 nan 8.300 nan 0.000 0.487 109 D N -0.791 119.626 120.400 0.027 0.000 2.454 109 D HA 0.112 4.753 4.640 0.001 0.000 0.219 109 D C 0.128 176.136 176.300 -0.486 0.000 1.081 109 D CA 0.745 54.524 54.000 -0.369 0.000 0.867 109 D CB 0.820 41.492 40.800 -0.213 0.000 1.054 109 D HN 0.419 nan 8.370 nan 0.000 0.500 110 S N 0.075 115.740 115.700 -0.059 0.000 2.705 110 S HA 0.324 4.794 4.470 0.001 0.000 0.280 110 S C -0.548 174.071 174.600 0.031 0.000 1.174 110 S CA -0.725 57.528 58.200 0.089 0.000 0.823 110 S CB 2.012 65.215 63.200 0.005 0.000 1.162 110 S HN -0.087 nan 8.310 nan 0.000 0.487 111 D N -0.130 120.251 120.400 -0.031 0.000 2.388 111 D HA 0.211 4.852 4.640 0.001 0.000 0.221 111 D C -0.200 176.055 176.300 -0.076 0.000 1.133 111 D CA -0.119 53.756 54.000 -0.209 0.000 0.831 111 D CB 0.037 40.737 40.800 -0.166 0.000 0.962 111 D HN 0.262 nan 8.370 nan 0.000 0.502 112 V N 1.748 121.642 119.914 -0.034 0.000 2.417 112 V HA 0.141 4.261 4.120 0.001 0.000 0.291 112 V C -0.555 175.541 176.094 0.004 0.000 1.024 112 V CA -1.256 61.052 62.300 0.013 0.000 0.861 112 V CB 1.075 32.917 31.823 0.032 0.000 0.985 112 V HN 0.137 nan 8.190 nan 0.000 0.436 113 Y N 4.357 124.616 120.300 -0.068 0.000 2.865 113 Y HA 0.061 4.612 4.550 0.001 0.000 0.338 113 Y C 0.214 176.093 175.900 -0.035 0.000 1.269 113 Y CA 0.696 58.757 58.100 -0.066 0.000 1.585 113 Y CB 0.262 38.693 38.460 -0.047 0.000 1.224 113 Y HN 0.753 nan 8.280 nan 0.000 0.554 114 D N 5.271 125.306 120.400 -0.608 0.000 2.346 114 D HA 0.092 4.732 4.640 0.001 0.000 0.255 114 D C 0.417 176.392 176.300 -0.543 0.000 1.276 114 D CA -0.455 53.297 54.000 -0.414 0.000 0.941 114 D CB 0.242 40.931 40.800 -0.183 0.000 1.199 114 D HN 0.698 nan 8.370 nan 0.000 0.537 115 N N 1.486 119.834 118.700 -0.586 0.000 2.258 115 N HA -0.234 4.507 4.740 0.001 0.000 0.187 115 N C 1.538 176.962 175.510 -0.144 0.000 1.012 115 N CA 1.977 54.832 53.050 -0.325 0.000 0.870 115 N CB 0.267 38.738 38.487 -0.027 0.000 0.977 115 N HN 0.334 nan 8.380 nan 0.000 0.434 116 S N -1.074 114.557 115.700 -0.114 0.000 2.474 116 S HA -0.008 4.462 4.470 0.001 0.000 0.235 116 S C 1.981 176.542 174.600 -0.065 0.000 0.997 116 S CA 0.701 58.862 58.200 -0.065 0.000 0.949 116 S CB -0.465 62.704 63.200 -0.052 0.000 0.766 116 S HN 0.415 nan 8.310 nan 0.000 0.517 117 A N 0.862 123.635 122.820 -0.079 0.000 2.015 117 A HA 0.009 4.329 4.320 0.001 0.000 0.219 117 A C 1.230 178.791 177.584 -0.037 0.000 1.163 117 A CA 0.995 53.008 52.037 -0.041 0.000 0.646 117 A CB -0.562 18.456 19.000 0.030 0.000 0.806 117 A HN 0.446 nan 8.150 nan 0.000 0.448 118 Q N -0.168 119.612 119.800 -0.034 0.000 2.416 118 Q HA -0.150 4.190 4.340 0.001 0.000 0.319 118 Q C -0.752 175.238 176.000 -0.016 0.000 1.318 118 Q CA 1.511 57.306 55.803 -0.014 0.000 0.915 118 Q CB -2.497 26.228 28.738 -0.022 0.000 1.184 118 Q HN 0.596 nan 8.270 nan 0.000 0.444 119 T N -0.819 113.754 114.554 0.031 0.000 2.916 119 T HA 0.657 5.007 4.350 0.001 0.000 0.298 119 T C -0.317 174.483 174.700 0.166 0.000 1.031 119 T CA -0.502 61.607 62.100 0.015 0.000 0.993 119 T CB 2.499 71.284 68.868 -0.140 0.000 1.045 119 T HN 0.008 nan 8.240 nan 0.000 0.454 120 V N 1.941 121.917 119.914 0.104 0.000 2.735 120 V HA 0.969 5.089 4.120 0.001 0.000 0.310 120 V C -0.403 175.783 176.094 0.154 0.000 1.061 120 V CA -0.655 61.760 62.300 0.191 0.000 0.913 120 V CB 1.752 33.666 31.823 0.152 0.000 1.005 120 V HN 1.155 nan 8.190 nan 0.000 0.428 121 A N 3.416 126.386 122.820 0.251 0.000 2.594 121 A HA 0.872 5.192 4.320 0.001 0.000 0.295 121 A C -1.544 176.182 177.584 0.237 0.000 1.071 121 A CA -0.537 51.618 52.037 0.198 0.000 0.685 121 A CB 2.111 21.202 19.000 0.152 0.000 1.285 121 A HN 0.642 nan 8.150 nan 0.000 0.405 122 V N 2.383 122.456 119.914 0.266 0.000 2.357 122 V HA 0.441 4.561 4.120 0.001 0.000 0.284 122 V C -0.019 176.071 176.094 -0.007 0.000 1.018 122 V CA -0.310 62.083 62.300 0.155 0.000 0.841 122 V CB 1.101 33.098 31.823 0.290 0.000 0.991 122 V HN 1.002 nan 8.190 nan 0.000 0.437 123 E N 4.106 124.186 120.200 -0.200 0.000 2.212 123 E HA 0.666 5.017 4.350 0.001 0.000 0.270 123 E C -1.585 174.585 176.600 -0.717 0.000 0.956 123 E CA -0.742 55.522 56.400 -0.226 0.000 0.825 123 E CB 1.791 31.497 29.700 0.011 0.000 1.167 123 E HN 0.413 nan 8.360 nan 0.000 0.400 124 F N 1.318 121.309 119.950 0.068 0.000 2.564 124 F HA 0.212 4.739 4.527 0.001 0.000 0.368 124 F C -0.336 175.594 175.800 0.217 0.000 1.127 124 F CA -0.947 57.034 58.000 -0.032 0.000 1.170 124 F CB 1.150 40.027 39.000 -0.204 0.000 1.397 124 F HN 0.428 nan 8.300 nan 0.000 0.493 125 D N 1.741 122.218 120.400 0.127 0.000 2.336 125 D HA 0.087 4.728 4.640 0.001 0.000 0.249 125 D C 1.188 177.591 176.300 0.171 0.000 1.213 125 D CA 0.269 54.294 54.000 0.042 0.000 0.870 125 D CB 1.355 41.871 40.800 -0.474 0.000 1.076 125 D HN 0.569 nan 8.370 nan 0.000 0.483 126 T N 0.933 115.659 114.554 0.287 0.000 3.060 126 T HA 0.134 4.485 4.350 0.001 0.000 0.249 126 T C 0.494 175.330 174.700 0.227 0.000 1.079 126 T CA -0.314 61.903 62.100 0.195 0.000 1.013 126 T CB -0.011 68.983 68.868 0.210 0.000 0.975 126 T HN 0.249 nan 8.240 nan 0.000 0.518 127 F N 1.803 121.824 119.950 0.119 0.000 2.518 127 F HA 0.629 5.157 4.527 0.001 0.000 0.323 127 F C -0.324 175.539 175.800 0.105 0.000 1.129 127 F CA -1.189 56.879 58.000 0.113 0.000 0.920 127 F CB 2.156 41.235 39.000 0.131 0.000 1.160 127 F HN -0.072 nan 8.300 nan 0.000 0.440 128 S N 5.086 120.377 115.700 -0.682 0.000 2.405 128 S HA 0.231 4.702 4.470 0.001 0.000 0.291 128 S C -0.403 173.726 174.600 -0.785 0.000 1.137 128 S CA -0.613 57.272 58.200 -0.525 0.000 1.061 128 S CB -0.508 62.476 63.200 -0.360 0.000 1.001 128 S HN 0.587 nan 8.310 nan 0.000 0.507 129 N N 3.908 122.301 118.700 -0.510 0.000 2.807 129 N HA 0.057 4.798 4.740 0.001 0.000 0.259 129 N C 1.585 176.651 175.510 -0.740 0.000 1.149 129 N CA 0.132 52.790 53.050 -0.653 0.000 1.042 129 N CB 0.830 38.681 38.487 -1.060 0.000 1.367 129 N HN 0.823 nan 8.380 nan 0.000 0.516 130 T N -1.464 112.800 114.554 -0.484 0.000 2.812 130 T HA -0.315 4.035 4.350 0.001 0.000 0.261 130 T C 1.099 175.603 174.700 -0.328 0.000 1.031 130 T CA 1.726 63.621 62.100 -0.342 0.000 1.158 130 T CB -0.224 68.502 68.868 -0.237 0.000 0.836 130 T HN 0.240 nan 8.240 nan 0.000 0.488 131 D N 0.450 120.582 120.400 -0.446 0.000 2.309 131 D HA 0.041 4.682 4.640 0.001 0.000 0.212 131 D C 1.246 177.508 176.300 -0.062 0.000 0.968 131 D CA 1.567 55.413 54.000 -0.257 0.000 0.882 131 D CB -0.085 40.581 40.800 -0.224 0.000 0.918 131 D HN 0.962 nan 8.370 nan 0.000 0.503 132 W N -2.022 119.249 121.300 -0.047 0.000 1.607 132 W HA 0.345 5.006 4.660 0.001 0.000 0.182 132 W C -0.614 175.860 176.519 -0.076 0.000 0.797 132 W CA -0.433 56.881 57.345 -0.051 0.000 0.869 132 W CB 0.022 29.456 29.460 -0.045 0.000 0.804 132 W HN -0.391 nan 8.180 nan 0.000 0.549 133 D N 2.605 122.894 120.400 -0.184 0.000 2.354 133 D HA 0.356 4.996 4.640 0.001 0.000 0.247 133 D C -1.987 174.198 176.300 -0.191 0.000 1.138 133 D CA -1.188 52.752 54.000 -0.101 0.000 0.958 133 D CB 0.843 41.575 40.800 -0.114 0.000 1.144 133 D HN -0.202 nan 8.370 nan 0.000 0.458 134 P HA 0.198 nan 4.420 nan 0.000 0.277 134 P C 0.718 177.913 177.300 -0.175 0.000 1.271 134 P CA -0.314 62.643 63.100 -0.239 0.000 0.795 134 P CB 0.541 32.049 31.700 -0.321 0.000 1.101 135 T N -1.378 113.109 114.554 -0.111 0.000 2.746 135 T HA -0.047 4.304 4.350 0.001 0.000 0.267 135 T C 1.032 175.696 174.700 -0.059 0.000 1.039 135 T CA 1.568 63.615 62.100 -0.088 0.000 1.142 135 T CB -0.369 68.462 68.868 -0.062 0.000 0.866 135 T HN 0.626 nan 8.240 nan 0.000 0.444 136 S N 0.199 115.894 115.700 -0.008 0.000 2.767 136 S HA 0.580 5.050 4.470 0.001 0.000 0.300 136 S C -0.240 174.463 174.600 0.172 0.000 1.123 136 S CA -1.198 57.022 58.200 0.033 0.000 0.992 136 S CB 1.338 64.551 63.200 0.022 0.000 1.138 136 S HN 0.214 nan 8.310 nan 0.000 0.550 137 R N 1.633 122.188 120.500 0.092 0.000 2.679 137 R HA 0.295 4.635 4.340 0.001 0.000 0.268 137 R C 0.084 176.567 176.300 0.305 0.000 1.044 137 R CA 0.153 56.322 56.100 0.114 0.000 1.105 137 R CB -0.057 30.119 30.300 -0.206 0.000 0.989 137 R HN 0.886 nan 8.270 nan 0.000 0.447 138 H N -0.078 119.187 119.070 0.324 0.000 2.990 138 H HA 0.403 4.959 4.556 0.001 0.000 0.336 138 H C -0.905 174.587 175.328 0.273 0.000 1.306 138 H CA -0.973 55.254 56.048 0.299 0.000 1.118 138 H CB 0.992 30.847 29.762 0.155 0.000 1.856 138 H HN 0.357 nan 8.280 nan 0.000 0.538 139 I N 0.719 121.387 120.570 0.163 0.000 2.412 139 I HA 0.589 4.759 4.170 0.001 0.000 0.296 139 I C 0.423 176.541 176.117 0.002 0.000 0.987 139 I CA -0.427 60.791 61.300 -0.137 0.000 1.180 139 I CB 1.929 39.848 38.000 -0.135 0.000 1.340 139 I HN 0.795 nan 8.210 nan 0.000 0.455 140 G N 5.921 114.668 108.800 -0.088 0.000 2.696 140 G HA2 0.695 4.655 3.960 0.001 0.000 0.295 140 G HA3 0.695 4.655 3.960 0.001 0.000 0.295 140 G C -1.256 173.652 174.900 0.013 0.000 1.398 140 G CA -0.528 44.603 45.100 0.052 0.000 0.920 140 G HN 0.443 nan 8.290 nan 0.000 0.492 141 I N 1.720 122.324 120.570 0.057 0.000 2.330 141 I HA 0.249 4.420 4.170 0.001 0.000 0.289 141 I C -0.993 175.172 176.117 0.080 0.000 1.001 141 I CA -0.721 60.629 61.300 0.083 0.000 1.193 141 I CB 1.651 39.707 38.000 0.093 0.000 1.345 141 I HN 0.204 nan 8.210 nan 0.000 0.461 142 D N 6.761 127.226 120.400 0.110 0.000 2.303 142 D HA 0.333 4.974 4.640 0.001 0.000 0.236 142 D C -0.452 175.912 176.300 0.106 0.000 1.068 142 D CA -0.170 53.861 54.000 0.051 0.000 0.830 142 D CB 2.468 43.331 40.800 0.106 0.000 1.109 142 D HN 0.051 nan 8.370 nan 0.000 0.496 143 V N 3.839 123.765 119.914 0.019 0.000 2.284 143 V HA 0.208 4.329 4.120 0.001 0.000 0.274 143 V C 0.346 176.460 176.094 0.032 0.000 1.023 143 V CA -0.902 61.461 62.300 0.105 0.000 0.808 143 V CB 0.356 32.269 31.823 0.151 0.000 1.035 143 V HN 0.562 nan 8.190 nan 0.000 0.445 144 N N 2.154 120.879 118.700 0.041 0.000 2.721 144 N HA -0.186 4.555 4.740 0.001 0.000 0.249 144 N C -0.032 175.238 175.510 -0.399 0.000 1.072 144 N CA 1.543 54.545 53.050 -0.081 0.000 0.710 144 N CB -0.492 37.795 38.487 -0.332 0.000 0.993 144 N HN 0.897 nan 8.380 nan 0.000 0.547 145 S N -0.971 114.141 115.700 -0.980 0.000 2.608 145 S HA 0.343 4.814 4.470 0.001 0.000 0.285 145 S C 0.185 174.005 174.600 -1.301 0.000 1.108 145 S CA -0.702 56.959 58.200 -0.898 0.000 0.858 145 S CB 0.685 63.664 63.200 -0.367 0.000 1.077 145 S HN 0.033 nan 8.310 nan 0.000 0.450 146 I N 2.940 122.969 120.570 -0.901 0.000 3.291 146 I HA 0.341 4.512 4.170 0.001 0.000 0.279 146 I C 1.142 176.862 176.117 -0.661 0.000 1.294 146 I CA 1.185 62.054 61.300 -0.717 0.000 1.428 146 I CB -0.843 36.707 38.000 -0.751 0.000 1.070 146 I HN 0.725 nan 8.210 nan 0.000 0.478 147 K N 1.075 121.151 120.400 -0.540 0.000 2.231 147 K HA 0.528 4.849 4.320 0.001 0.000 0.275 147 K C 0.488 177.012 176.600 -0.127 0.000 1.105 147 K CA -0.137 55.998 56.287 -0.255 0.000 0.931 147 K CB -0.904 nan 32.500 nan 0.000 1.296 147 K HN 0.340 nan 8.250 nan 0.000 0.446 148 S N 1.246 116.920 115.700 -0.043 0.000 2.554 148 S HA 0.016 4.487 4.470 0.001 0.000 0.290 148 S C 1.517 176.120 174.600 0.005 0.000 1.309 148 S CA 0.295 58.496 58.200 0.001 0.000 1.047 148 S CB 0.054 63.296 63.200 0.070 0.000 0.828 148 S HN 0.758 nan 8.310 nan 0.000 0.509 149 I N -1.265 119.313 120.570 0.013 0.000 3.578 149 I HA 0.410 4.580 4.170 0.001 0.000 0.295 149 I C 0.578 176.709 176.117 0.024 0.000 1.280 149 I CA 0.265 61.574 61.300 0.015 0.000 1.347 149 I CB 0.061 38.073 38.000 0.020 0.000 1.051 149 I HN 0.327 nan 8.210 nan 0.000 0.460 150 R N 1.332 121.853 120.500 0.035 0.000 2.736 150 R HA 0.424 4.765 4.340 0.001 0.000 0.250 150 R C -1.044 175.290 176.300 0.058 0.000 1.098 150 R CA 0.203 56.327 56.100 0.041 0.000 0.978 150 R CB 1.135 31.460 30.300 0.042 0.000 1.263 150 R HN 0.365 nan 8.270 nan 0.000 0.460 151 T N 0.266 114.856 114.554 0.059 0.000 2.838 151 T HA 0.958 5.309 4.350 0.001 0.000 0.292 151 T C -1.040 173.721 174.700 0.102 0.000 1.113 151 T CA -0.411 61.746 62.100 0.095 0.000 1.008 151 T CB 1.988 70.900 68.868 0.073 0.000 1.259 151 T HN 0.805 nan 8.240 nan 0.000 0.520 152 A N 0.771 123.682 122.820 0.151 0.000 2.520 152 A HA 0.731 5.051 4.320 0.001 0.000 0.298 152 A C -0.154 177.563 177.584 0.222 0.000 1.051 152 A CA -0.846 51.290 52.037 0.166 0.000 0.690 152 A CB 1.527 20.628 19.000 0.168 0.000 1.281 152 A HN 0.857 nan 8.150 nan 0.000 0.402 153 S N 0.889 116.714 115.700 0.208 0.000 2.560 153 S HA 0.348 4.819 4.470 0.001 0.000 0.284 153 S C -0.749 173.954 174.600 0.171 0.000 1.327 153 S CA 0.512 58.833 58.200 0.202 0.000 1.055 153 S CB 0.130 63.427 63.200 0.162 0.000 0.868 153 S HN 0.856 nan 8.310 nan 0.000 0.506 154 W N 2.495 123.688 121.300 -0.178 0.000 2.781 154 W HA 0.614 5.275 4.660 0.001 0.000 0.333 154 W C -0.319 175.957 176.519 -0.405 0.000 1.047 154 W CA -1.495 55.501 57.345 -0.583 0.000 1.236 154 W CB 0.721 30.004 29.460 -0.295 0.000 1.394 154 W HN 0.632 nan 8.180 nan 0.000 0.466 155 G N 6.253 114.705 108.800 -0.580 0.000 2.475 155 G HA2 0.389 4.349 3.960 0.001 0.000 0.322 155 G HA3 0.389 4.349 3.960 0.001 0.000 0.322 155 G C -1.289 173.373 174.900 -0.396 0.000 1.044 155 G CA -0.787 44.132 45.100 -0.302 0.000 1.047 155 G HN 0.641 nan 8.290 nan 0.000 0.436 156 L N 3.442 124.186 121.223 -0.798 0.000 2.562 156 L HA 0.484 4.825 4.340 0.001 0.000 0.271 156 L C 0.774 177.471 176.870 -0.287 0.000 1.167 156 L CA -0.313 54.148 54.840 -0.631 0.000 0.917 156 L CB 0.417 42.002 42.059 -0.790 0.000 1.187 156 L HN 0.468 nan 8.230 nan 0.000 0.482 157 A N 4.806 127.385 122.820 -0.401 0.000 2.798 157 A HA 0.257 4.578 4.320 0.001 0.000 0.316 157 A C 0.288 177.738 177.584 -0.222 0.000 1.506 157 A CA -0.579 51.200 52.037 -0.430 0.000 1.162 157 A CB -0.886 17.640 19.000 -0.791 0.000 1.138 157 A HN 0.831 nan 8.150 nan 0.000 0.532 158 N N 1.861 120.502 118.700 -0.100 0.000 2.301 158 N HA 0.195 4.936 4.740 0.001 0.000 0.267 158 N C 1.406 176.992 175.510 0.127 0.000 1.304 158 N CA 1.959 55.019 53.050 0.016 0.000 0.851 158 N CB 0.208 38.695 38.487 0.001 0.000 1.070 158 N HN 1.140 nan 8.380 nan 0.000 0.483 159 G N 1.851 110.790 108.800 0.232 0.000 2.168 159 G HA2 -0.254 3.706 3.960 0.001 0.000 0.263 159 G HA3 -0.254 3.706 3.960 0.001 0.000 0.263 159 G C -0.325 174.626 174.900 0.085 0.000 0.977 159 G CA 0.275 45.507 45.100 0.219 0.000 0.659 159 G HN 0.646 nan 8.290 nan 0.000 0.533 160 Q N 0.258 120.101 119.800 0.071 0.000 2.274 160 Q HA 0.313 4.653 4.340 0.001 0.000 0.260 160 Q C 0.323 176.426 176.000 0.172 0.000 0.974 160 Q CA -0.698 55.143 55.803 0.063 0.000 0.876 160 Q CB 0.987 29.708 28.738 -0.029 0.000 1.297 160 Q HN 0.545 nan 8.270 nan 0.000 0.446 161 N N 0.421 119.219 118.700 0.163 0.000 2.407 161 N HA 0.184 4.925 4.740 0.001 0.000 0.250 161 N C -0.746 174.935 175.510 0.286 0.000 1.236 161 N CA 0.068 53.224 53.050 0.178 0.000 0.879 161 N CB 0.499 39.051 38.487 0.109 0.000 1.088 161 N HN 0.525 nan 8.380 nan 0.000 0.450 162 A N 2.326 125.238 122.820 0.154 0.000 2.311 162 A HA 0.258 4.579 4.320 0.001 0.000 0.306 162 A C -0.562 176.922 177.584 -0.167 0.000 1.189 162 A CA -0.643 51.360 52.037 -0.058 0.000 0.791 162 A CB 0.698 19.613 19.000 -0.142 0.000 1.172 162 A HN 0.660 nan 8.150 nan 0.000 0.481 163 E N 2.351 122.445 120.200 -0.176 0.000 2.081 163 E HA 0.424 4.775 4.350 0.001 0.000 0.281 163 E C -0.939 175.482 176.600 -0.298 0.000 0.986 163 E CA 0.006 56.292 56.400 -0.189 0.000 0.796 163 E CB 1.166 30.813 29.700 -0.088 0.000 1.085 163 E HN 0.636 nan 8.360 nan 0.000 0.398 164 I N 3.660 123.929 120.570 -0.502 0.000 2.460 164 I HA 0.325 4.495 4.170 0.001 0.000 0.298 164 I C -0.785 175.113 176.117 -0.364 0.000 0.989 164 I CA -1.002 59.951 61.300 -0.579 0.000 1.173 164 I CB 1.190 38.488 38.000 -1.169 0.000 1.338 164 I HN 0.295 nan 8.210 nan 0.000 0.456 165 L N 7.917 129.046 121.223 -0.157 0.000 2.406 165 L HA 0.629 4.969 4.340 0.001 0.000 0.272 165 L C -1.203 175.684 176.870 0.029 0.000 0.980 165 L CA -0.075 54.751 54.840 -0.023 0.000 0.831 165 L CB 1.347 43.409 42.059 0.005 0.000 1.253 165 L HN 0.404 nan 8.230 nan 0.000 0.406 166 I N 4.183 124.795 120.570 0.071 0.000 2.436 166 I HA 0.595 4.766 4.170 0.001 0.000 0.289 166 I C -0.396 175.739 176.117 0.030 0.000 1.010 166 I CA -0.426 60.936 61.300 0.103 0.000 1.098 166 I CB 2.277 40.399 38.000 0.204 0.000 1.266 166 I HN 0.702 nan 8.210 nan 0.000 0.434 167 T N 1.858 116.361 114.554 -0.086 0.000 2.906 167 T HA 0.558 4.908 4.350 0.001 0.000 0.295 167 T C -1.298 173.142 174.700 -0.434 0.000 1.061 167 T CA -0.815 61.121 62.100 -0.272 0.000 1.000 167 T CB 2.144 70.882 68.868 -0.217 0.000 1.103 167 T HN 0.397 nan 8.240 nan 0.000 0.486 168 Y N 2.349 122.105 120.300 -0.907 0.000 2.338 168 Y HA 0.576 5.127 4.550 0.001 0.000 0.333 168 Y C -0.837 174.725 175.900 -0.563 0.000 0.968 168 Y CA -1.278 56.295 58.100 -0.879 0.000 1.123 168 Y CB 1.646 39.174 38.460 -1.554 0.000 1.165 168 Y HN 0.822 nan 8.280 nan 0.000 0.452 169 N N 4.576 122.714 118.700 -0.937 0.000 2.546 169 N HA 0.306 5.047 4.740 0.001 0.000 0.238 169 N C 0.469 175.536 175.510 -0.738 0.000 0.984 169 N CA 0.504 53.176 53.050 -0.630 0.000 0.935 169 N CB 1.599 39.845 38.487 -0.402 0.000 1.122 169 N HN 0.901 nan 8.380 nan 0.000 0.510 170 A N 3.664 126.194 122.820 -0.484 0.000 1.978 170 A HA -0.121 4.200 4.320 0.001 0.000 0.220 170 A C 2.049 179.527 177.584 -0.177 0.000 1.170 170 A CA 1.936 53.829 52.037 -0.240 0.000 0.636 170 A CB -0.588 18.414 19.000 0.003 0.000 0.810 170 A HN 0.709 nan 8.150 nan 0.000 0.448 171 A N -0.538 122.178 122.820 -0.173 0.000 1.902 171 A HA -0.082 4.239 4.320 0.001 0.000 0.217 171 A C 2.285 179.794 177.584 -0.126 0.000 1.181 171 A CA 2.405 54.370 52.037 -0.119 0.000 0.623 171 A CB -0.944 17.993 19.000 -0.106 0.000 0.818 171 A HN 0.834 nan 8.150 nan 0.000 0.443 172 T N -5.503 108.942 114.554 -0.182 0.000 3.023 172 T HA 0.281 4.632 4.350 0.001 0.000 0.253 172 T C 0.666 175.265 174.700 -0.168 0.000 1.038 172 T CA 0.885 62.893 62.100 -0.153 0.000 0.962 172 T CB 0.037 68.816 68.868 -0.149 0.000 1.018 172 T HN 0.593 nan 8.240 nan 0.000 0.521 173 S N 0.072 115.613 115.700 -0.265 0.000 3.476 173 S HA -0.132 4.339 4.470 0.001 0.000 0.309 173 S C -0.185 174.306 174.600 -0.180 0.000 1.222 173 S CA 0.353 58.432 58.200 -0.202 0.000 0.922 173 S CB -1.916 61.285 63.200 0.002 0.000 1.023 173 S HN 0.661 nan 8.310 nan 0.000 0.591 174 L N 1.472 122.501 121.223 -0.324 0.000 2.289 174 L HA 0.714 5.054 4.340 0.001 0.000 0.285 174 L C -0.208 176.555 176.870 -0.178 0.000 1.049 174 L CA -0.131 54.604 54.840 -0.176 0.000 0.804 174 L CB 1.242 43.209 42.059 -0.152 0.000 1.195 174 L HN 0.400 nan 8.230 nan 0.000 0.428 175 L N 5.987 127.230 121.223 0.034 0.000 2.287 175 L HA 0.685 5.026 4.340 0.001 0.000 0.287 175 L C -1.277 175.615 176.870 0.036 0.000 1.022 175 L CA -0.525 54.374 54.840 0.100 0.000 0.814 175 L CB 1.487 43.691 42.059 0.243 0.000 1.217 175 L HN 0.427 nan 8.230 nan 0.000 0.420 176 V N 4.142 124.052 119.914 -0.007 0.000 2.604 176 V HA 0.834 4.955 4.120 0.001 0.000 0.305 176 V C -0.215 175.902 176.094 0.038 0.000 1.043 176 V CA -0.511 61.793 62.300 0.006 0.000 0.888 176 V CB 1.614 33.419 31.823 -0.030 0.000 0.995 176 V HN 0.851 nan 8.190 nan 0.000 0.429 177 A N 3.188 126.047 122.820 0.064 0.000 2.381 177 A HA 0.904 5.225 4.320 0.001 0.000 0.299 177 A C -0.307 177.331 177.584 0.089 0.000 1.049 177 A CA -0.363 51.733 52.037 0.100 0.000 0.715 177 A CB 1.815 20.897 19.000 0.137 0.000 1.222 177 A HN 1.110 nan 8.150 nan 0.000 0.428 178 S N 1.709 117.453 115.700 0.073 0.000 2.568 178 S HA 0.856 5.327 4.470 0.001 0.000 0.293 178 S C -0.904 173.708 174.600 0.019 0.000 1.089 178 S CA -0.690 57.543 58.200 0.056 0.000 0.945 178 S CB 1.605 64.817 63.200 0.021 0.000 1.077 178 S HN 1.396 nan 8.310 nan 0.000 0.485 179 L N 1.995 123.234 121.223 0.026 0.000 2.431 179 L HA 0.845 5.186 4.340 0.001 0.000 0.266 179 L C -1.872 174.982 176.870 -0.027 0.000 0.978 179 L CA -0.702 54.084 54.840 -0.090 0.000 0.822 179 L CB 1.862 43.801 42.059 -0.200 0.000 1.310 179 L HN 0.708 nan 8.230 nan 0.000 0.409 180 V N 3.186 123.032 119.914 -0.113 0.000 2.588 180 V HA 0.378 4.498 4.120 0.001 0.000 0.304 180 V C -1.035 175.027 176.094 -0.054 0.000 1.042 180 V CA -0.469 61.806 62.300 -0.041 0.000 0.877 180 V CB 1.902 33.707 31.823 -0.029 0.000 0.996 180 V HN 0.723 nan 8.190 nan 0.000 0.425 181 H N 6.289 125.449 119.070 0.149 0.000 2.683 181 H HA 0.272 4.829 4.556 0.001 0.000 0.270 181 H C -1.567 173.817 175.328 0.094 0.000 1.201 181 H CA -1.768 54.369 56.048 0.148 0.000 1.277 181 H CB 1.709 31.609 29.762 0.229 0.000 1.400 181 H HN 0.473 nan 8.280 nan 0.000 0.504 182 P HA -0.241 nan 4.420 nan 0.000 0.215 182 P C 1.705 179.060 177.300 0.092 0.000 1.153 182 P CA 1.472 64.633 63.100 0.100 0.000 0.853 182 P CB 0.362 32.102 31.700 0.066 0.000 0.788 183 S N -0.284 115.476 115.700 0.100 0.000 2.400 183 S HA -0.167 4.304 4.470 0.001 0.000 0.232 183 S C 2.254 176.891 174.600 0.063 0.000 1.025 183 S CA 1.630 59.869 58.200 0.065 0.000 0.993 183 S CB -1.303 61.928 63.200 0.051 0.000 0.808 183 S HN 0.226 nan 8.310 nan 0.000 0.478 184 R N 0.809 121.364 120.500 0.093 0.000 2.334 184 R HA 0.419 4.760 4.340 0.001 0.000 0.212 184 R C 1.293 177.647 176.300 0.090 0.000 0.897 184 R CA 0.500 56.651 56.100 0.085 0.000 1.056 184 R CB -0.964 29.395 30.300 0.098 0.000 1.046 184 R HN 0.604 nan 8.270 nan 0.000 0.513 185 R N 0.273 120.830 120.500 0.095 0.000 3.776 185 R HA -0.130 4.211 4.340 0.001 0.000 0.312 185 R C -0.215 176.116 176.300 0.052 0.000 1.181 185 R CA 0.979 57.116 56.100 0.063 0.000 0.836 185 R CB -3.004 27.318 30.300 0.037 0.000 1.324 185 R HN 0.678 nan 8.270 nan 0.000 0.501 186 T N -1.856 112.759 114.554 0.102 0.000 2.943 186 T HA 0.714 5.065 4.350 0.001 0.000 0.284 186 T C 0.220 174.884 174.700 -0.060 0.000 1.015 186 T CA -0.141 61.980 62.100 0.034 0.000 1.042 186 T CB 2.275 71.271 68.868 0.212 0.000 1.055 186 T HN 0.267 nan 8.240 nan 0.000 0.500 187 S N 0.198 115.656 115.700 -0.403 0.000 2.537 187 S HA 0.698 5.168 4.470 0.001 0.000 0.270 187 S C -1.904 172.240 174.600 -0.759 0.000 1.142 187 S CA -1.022 56.963 58.200 -0.359 0.000 0.870 187 S CB 0.803 63.906 63.200 -0.162 0.000 1.112 187 S HN 0.783 nan 8.310 nan 0.000 0.466 188 Y N 0.548 120.886 120.300 0.063 0.000 2.609 188 Y HA 0.837 5.388 4.550 0.001 0.000 0.342 188 Y C -0.377 175.551 175.900 0.045 0.000 1.058 188 Y CA -1.210 56.938 58.100 0.080 0.000 1.055 188 Y CB 1.801 40.343 38.460 0.137 0.000 1.292 188 Y HN 0.944 nan 8.280 nan 0.000 0.476 189 I N 1.283 121.976 120.570 0.204 0.000 2.785 189 I HA 0.624 4.795 4.170 0.001 0.000 0.293 189 I C -1.934 174.247 176.117 0.107 0.000 1.446 189 I CA -0.762 60.610 61.300 0.119 0.000 1.028 189 I CB 1.669 39.708 38.000 0.064 0.000 1.349 189 I HN 0.442 nan 8.210 nan 0.000 0.438 190 V N 3.912 123.875 119.914 0.082 0.000 2.823 190 V HA 0.870 4.990 4.120 0.001 0.000 0.312 190 V C -0.508 175.618 176.094 0.053 0.000 1.072 190 V CA -0.598 61.743 62.300 0.069 0.000 0.937 190 V CB 1.665 33.525 31.823 0.062 0.000 1.013 190 V HN 0.788 nan 8.190 nan 0.000 0.430 191 S N 1.235 116.962 115.700 0.045 0.000 2.536 191 S HA 0.909 5.380 4.470 0.001 0.000 0.271 191 S C -1.143 173.478 174.600 0.035 0.000 1.134 191 S CA -0.598 57.622 58.200 0.033 0.000 0.897 191 S CB 2.535 65.743 63.200 0.013 0.000 1.094 191 S HN 1.068 nan 8.310 nan 0.000 0.473 192 E N 0.921 121.146 120.200 0.040 0.000 2.388 192 E HA 0.368 4.718 4.350 0.001 0.000 0.281 192 E C -1.228 175.406 176.600 0.055 0.000 1.046 192 E CA -0.577 55.849 56.400 0.042 0.000 0.825 192 E CB 1.560 31.291 29.700 0.051 0.000 1.243 192 E HN 0.819 nan 8.360 nan 0.000 0.438 193 R N 2.086 122.613 120.500 0.045 0.000 2.490 193 R HA 0.633 4.974 4.340 0.001 0.000 0.278 193 R C -1.175 175.186 176.300 0.102 0.000 1.069 193 R CA -0.350 55.786 56.100 0.059 0.000 1.080 193 R CB 0.796 31.111 30.300 0.025 0.000 1.030 193 R HN 0.234 nan 8.270 nan 0.000 0.491 194 V N 3.412 123.430 119.914 0.173 0.000 2.612 194 V HA 0.085 4.206 4.120 0.001 0.000 0.301 194 V C -0.943 175.260 176.094 0.182 0.000 1.059 194 V CA -0.858 61.546 62.300 0.172 0.000 0.886 194 V CB 1.671 33.610 31.823 0.193 0.000 1.007 194 V HN 0.836 nan 8.190 nan 0.000 0.426 195 D N 3.720 124.182 120.400 0.104 0.000 2.508 195 D HA 0.167 4.808 4.640 0.001 0.000 0.224 195 D C 0.989 177.314 176.300 0.042 0.000 1.171 195 D CA -0.116 53.928 54.000 0.073 0.000 1.006 195 D CB 0.637 41.456 40.800 0.031 0.000 1.073 195 D HN 0.427 nan 8.370 nan 0.000 0.513 196 I N 2.244 122.841 120.570 0.046 0.000 2.151 196 I HA -0.310 3.860 4.170 0.001 0.000 0.243 196 I C 2.445 178.505 176.117 -0.096 0.000 1.080 196 I CA 1.915 63.199 61.300 -0.027 0.000 1.339 196 I CB -0.396 37.530 38.000 -0.123 0.000 1.039 196 I HN 0.527 nan 8.210 nan 0.000 0.409 197 T N -2.079 112.303 114.554 -0.287 0.000 2.977 197 T HA -0.190 4.161 4.350 0.001 0.000 0.271 197 T C 1.756 176.253 174.700 -0.337 0.000 1.105 197 T CA 1.561 63.215 62.100 -0.744 0.000 1.116 197 T CB -0.658 67.749 68.868 -0.769 0.000 0.878 197 T HN 0.505 nan 8.240 nan 0.000 0.509 198 N N 0.421 119.046 118.700 -0.125 0.000 2.322 198 N HA -0.024 4.717 4.740 0.001 0.000 0.181 198 N C 1.179 176.720 175.510 0.051 0.000 1.088 198 N CA 0.356 53.393 53.050 -0.022 0.000 0.885 198 N CB 0.367 38.852 38.487 -0.002 0.000 1.013 198 N HN 0.419 nan 8.380 nan 0.000 0.472 199 E N 0.108 120.346 120.200 0.063 0.000 2.431 199 E HA 0.250 4.600 4.350 0.001 0.000 0.200 199 E C 0.246 176.898 176.600 0.086 0.000 0.995 199 E CA 0.103 56.562 56.400 0.099 0.000 0.915 199 E CB 1.321 31.093 29.700 0.119 0.000 0.930 199 E HN 0.340 nan 8.360 nan 0.000 0.496 200 L N 1.284 122.575 121.223 0.113 0.000 2.359 200 L HA 0.442 4.782 4.340 0.001 0.000 0.256 200 L C -2.474 174.527 176.870 0.217 0.000 1.026 200 L CA -2.302 52.616 54.840 0.129 0.000 0.828 200 L CB 2.556 44.685 42.059 0.116 0.000 1.406 200 L HN -0.206 nan 8.230 nan 0.000 0.413 201 P HA 0.098 nan 4.420 nan 0.000 0.276 201 P C -0.005 177.234 177.300 -0.102 0.000 1.261 201 P CA -0.313 62.835 63.100 0.079 0.000 0.800 201 P CB 1.151 32.860 31.700 0.015 0.000 1.066 202 E N -0.200 119.808 120.200 -0.320 0.000 2.085 202 E HA -0.166 4.185 4.350 0.001 0.000 0.194 202 E C -0.199 176.005 176.600 -0.660 0.000 0.994 202 E CA 1.311 57.187 56.400 -0.874 0.000 0.801 202 E CB -0.129 29.288 29.700 -0.472 0.000 0.743 202 E HN 0.419 nan 8.360 nan 0.000 0.453 203 Y N -0.516 119.626 120.300 -0.263 0.000 2.393 203 Y HA 0.390 4.940 4.550 0.001 0.000 0.341 203 Y C -0.091 175.707 175.900 -0.170 0.000 0.988 203 Y CA -1.029 56.958 58.100 -0.187 0.000 1.078 203 Y CB 1.942 40.315 38.460 -0.144 0.000 1.203 203 Y HN -0.159 nan 8.280 nan 0.000 0.453 204 V N -1.440 118.450 119.914 -0.041 0.000 3.160 204 V HA 0.759 4.879 4.120 0.001 0.000 0.310 204 V C -0.627 175.377 176.094 -0.150 0.000 1.181 204 V CA -1.003 61.222 62.300 -0.124 0.000 1.047 204 V CB 2.000 33.720 31.823 -0.171 0.000 1.068 204 V HN 0.610 nan 8.190 nan 0.000 0.441 205 S N 2.159 117.711 115.700 -0.246 0.000 2.451 205 S HA 0.770 5.240 4.470 0.001 0.000 0.301 205 S C -0.237 174.227 174.600 -0.226 0.000 1.116 205 S CA -0.540 57.506 58.200 -0.256 0.000 1.093 205 S CB 0.961 63.862 63.200 -0.500 0.000 1.017 205 S HN 0.957 nan 8.310 nan 0.000 0.482 206 I N 0.271 120.793 120.570 -0.080 0.000 2.525 206 I HA 1.027 5.197 4.170 0.001 0.000 0.301 206 I C 0.412 176.600 176.117 0.119 0.000 0.992 206 I CA -0.526 60.690 61.300 -0.140 0.000 1.162 206 I CB 1.493 39.348 38.000 -0.241 0.000 1.332 206 I HN 0.728 nan 8.210 nan 0.000 0.458 207 G N 3.859 112.439 108.800 -0.367 0.000 2.356 207 G HA2 0.431 4.392 3.960 0.001 0.000 0.281 207 G HA3 0.431 4.392 3.960 0.001 0.000 0.281 207 G C -1.850 172.266 174.900 -1.306 0.000 1.246 207 G CA -0.819 43.784 45.100 -0.827 0.000 0.889 207 G HN 0.566 nan 8.290 nan 0.000 0.486 208 F N 0.020 119.456 119.950 -0.856 0.000 2.561 208 F HA 0.851 5.379 4.527 0.001 0.000 0.321 208 F C 0.487 175.948 175.800 -0.567 0.000 1.065 208 F CA -0.848 56.778 58.000 -0.624 0.000 0.934 208 F CB 2.664 41.296 39.000 -0.612 0.000 1.215 208 F HN 0.501 nan 8.300 nan 0.000 0.471 209 S N 0.937 116.552 115.700 -0.141 0.000 2.548 209 S HA 0.902 5.372 4.470 0.001 0.000 0.276 209 S C -1.433 173.109 174.600 -0.096 0.000 1.129 209 S CA -0.312 57.801 58.200 -0.144 0.000 0.931 209 S CB 1.288 64.417 63.200 -0.119 0.000 1.068 209 S HN 1.041 nan 8.310 nan 0.000 0.480 210 A N 2.405 125.142 122.820 -0.139 0.000 2.572 210 A HA 0.932 5.252 4.320 0.001 0.000 0.295 210 A C -0.497 176.960 177.584 -0.213 0.000 1.072 210 A CA -0.559 51.317 52.037 -0.269 0.000 0.691 210 A CB 1.628 20.357 19.000 -0.451 0.000 1.291 210 A HN 1.200 nan 8.150 nan 0.000 0.404 211 T N -1.403 113.007 114.554 -0.240 0.000 2.868 211 T HA 0.820 5.171 4.350 0.001 0.000 0.306 211 T C -0.099 174.631 174.700 0.049 0.000 1.224 211 T CA 0.012 62.083 62.100 -0.050 0.000 1.012 211 T CB 1.348 70.230 68.868 0.023 0.000 1.221 211 T HN 1.617 nan 8.240 nan 0.000 0.499 212 T N -1.048 113.570 114.554 0.107 0.000 2.938 212 T HA 0.802 5.152 4.350 0.001 0.000 0.285 212 T C 0.758 175.495 174.700 0.061 0.000 1.028 212 T CA -0.555 61.632 62.100 0.144 0.000 1.005 212 T CB 1.083 70.028 68.868 0.128 0.000 1.157 212 T HN 1.090 nan 8.240 nan 0.000 0.550 213 G N -0.459 108.362 108.800 0.034 0.000 2.539 213 G HA2 0.484 4.445 3.960 0.001 0.000 0.258 213 G HA3 0.484 4.445 3.960 0.001 0.000 0.258 213 G C 0.518 175.404 174.900 -0.023 0.000 1.202 213 G CA -0.941 44.130 45.100 -0.047 0.000 0.851 213 G HN 0.788 nan 8.290 nan 0.000 0.556 214 L N 0.615 121.794 121.223 -0.073 0.000 2.509 214 L HA 0.127 4.467 4.340 0.001 0.000 0.222 214 L C 1.971 178.820 176.870 -0.035 0.000 1.123 214 L CA 0.088 54.904 54.840 -0.038 0.000 0.856 214 L CB -0.076 41.961 42.059 -0.037 0.000 0.985 214 L HN 0.488 nan 8.230 nan 0.000 0.456 215 S N -0.688 114.978 115.700 -0.057 0.000 2.546 215 S HA 0.048 4.518 4.470 0.001 0.000 0.265 215 S C 1.249 175.915 174.600 0.111 0.000 1.190 215 S CA -0.375 57.824 58.200 -0.002 0.000 1.014 215 S CB 1.040 64.169 63.200 -0.119 0.000 1.087 215 S HN 0.126 nan 8.310 nan 0.000 0.525 216 E N 0.637 120.933 120.200 0.160 0.000 1.992 216 E HA -0.030 4.321 4.350 0.001 0.000 0.202 216 E C 1.598 178.250 176.600 0.086 0.000 1.007 216 E CA 1.770 58.237 56.400 0.111 0.000 0.857 216 E CB -1.150 28.606 29.700 0.094 0.000 0.796 216 E HN 0.731 nan 8.360 nan 0.000 0.486 217 G N -0.863 107.966 108.800 0.048 0.000 3.371 217 G HA2 -0.022 3.939 3.960 0.001 0.000 0.248 217 G HA3 -0.022 3.939 3.960 0.001 0.000 0.248 217 G C -0.359 174.411 174.900 -0.216 0.000 1.161 217 G CA -0.353 44.687 45.100 -0.100 0.000 0.796 217 G HN 0.104 nan 8.290 nan 0.000 0.539 218 Y N 1.670 121.929 120.300 -0.067 0.000 2.568 218 Y HA 0.462 5.013 4.550 0.001 0.000 0.338 218 Y C 0.932 176.784 175.900 -0.080 0.000 1.245 218 Y CA 0.075 58.119 58.100 -0.095 0.000 1.667 218 Y CB 0.248 38.595 38.460 -0.189 0.000 1.568 218 Y HN 0.036 nan 8.280 nan 0.000 0.471 219 T N 1.843 116.379 114.554 -0.029 0.000 2.769 219 T HA 0.641 4.991 4.350 0.001 0.000 0.306 219 T C -1.606 173.043 174.700 -0.084 0.000 1.400 219 T CA -0.706 61.388 62.100 -0.009 0.000 1.007 219 T CB 1.710 70.575 68.868 -0.006 0.000 1.392 219 T HN 0.625 nan 8.240 nan 0.000 0.500 220 E N -0.236 119.907 120.200 -0.095 0.000 2.417 220 E HA 0.441 4.792 4.350 0.001 0.000 0.280 220 E C -1.240 175.191 176.600 -0.283 0.000 1.112 220 E CA -1.077 55.190 56.400 -0.223 0.000 0.863 220 E CB 0.541 30.090 29.700 -0.252 0.000 1.346 220 E HN 0.733 nan 8.360 nan 0.000 0.443 221 T N -1.061 113.353 114.554 -0.232 0.000 2.899 221 T HA 0.399 4.750 4.350 0.001 0.000 0.284 221 T C -0.212 174.238 174.700 -0.418 0.000 1.004 221 T CA -0.515 61.487 62.100 -0.162 0.000 1.043 221 T CB 0.659 69.552 68.868 0.042 0.000 1.013 221 T HN 0.512 nan 8.240 nan 0.000 0.518 222 H N 1.385 120.499 119.070 0.073 0.000 2.651 222 H HA 0.319 4.875 4.556 0.001 0.000 0.252 222 H C -1.110 174.224 175.328 0.009 0.000 1.365 222 H CA -0.654 55.428 56.048 0.057 0.000 1.539 222 H CB 0.476 30.265 29.762 0.045 0.000 1.621 222 H HN 0.659 nan 8.280 nan 0.000 0.526 223 D N 1.938 122.393 120.400 0.091 0.000 2.192 223 D HA 0.296 4.937 4.640 0.001 0.000 0.246 223 D C 0.260 176.574 176.300 0.024 0.000 1.042 223 D CA -0.599 53.432 54.000 0.051 0.000 0.847 223 D CB 3.324 44.165 40.800 0.068 0.000 1.186 223 D HN 0.080 nan 8.370 nan 0.000 0.461 224 V N 2.870 122.775 119.914 -0.015 0.000 2.417 224 V HA 0.208 4.329 4.120 0.001 0.000 0.291 224 V C 1.241 177.499 176.094 0.273 0.000 1.024 224 V CA -0.525 61.772 62.300 -0.004 0.000 0.861 224 V CB 1.703 33.273 31.823 -0.422 0.000 0.985 224 V HN 0.459 nan 8.190 nan 0.000 0.436 225 L N 2.906 124.270 121.223 0.235 0.000 2.408 225 L HA 0.285 4.626 4.340 0.001 0.000 0.215 225 L C 0.818 177.721 176.870 0.054 0.000 1.081 225 L CA 0.474 55.415 54.840 0.168 0.000 0.840 225 L CB 0.312 42.430 42.059 0.098 0.000 1.002 225 L HN 0.801 nan 8.230 nan 0.000 0.468 226 S N -2.202 113.624 115.700 0.210 0.000 2.565 226 S HA 0.561 5.032 4.470 0.001 0.000 0.269 226 S C -2.119 172.871 174.600 0.649 0.000 1.153 226 S CA -0.692 57.632 58.200 0.207 0.000 0.835 226 S CB 2.513 65.798 63.200 0.142 0.000 1.122 226 S HN 0.164 nan 8.310 nan 0.000 0.462 227 W N 1.241 122.853 121.300 0.520 0.000 3.615 227 W HA 0.712 5.373 4.660 0.001 0.000 0.319 227 W C -1.699 175.191 176.519 0.617 0.000 1.172 227 W CA -0.316 57.455 57.345 0.708 0.000 1.240 227 W CB 1.514 31.568 29.460 0.990 0.000 1.313 227 W HN 0.856 nan 8.180 nan 0.000 0.487 228 S N 4.767 120.747 115.700 0.466 0.000 2.568 228 S HA 0.850 5.321 4.470 0.001 0.000 0.293 228 S C -1.856 172.675 174.600 -0.116 0.000 1.089 228 S CA -0.499 57.725 58.200 0.040 0.000 0.945 228 S CB 2.005 65.236 63.200 0.052 0.000 1.077 228 S HN 0.342 nan 8.310 nan 0.000 0.485 229 F N 1.140 120.643 119.950 -0.745 0.000 2.628 229 F HA 0.695 5.223 4.527 0.001 0.000 0.309 229 F C -1.375 174.102 175.800 -0.538 0.000 1.108 229 F CA -0.282 57.283 58.000 -0.726 0.000 0.971 229 F CB 1.096 39.303 39.000 -1.322 0.000 1.279 229 F HN 0.716 nan 8.300 nan 0.000 0.441 230 A N 3.437 125.549 122.820 -1.181 0.000 2.455 230 A HA 0.770 5.090 4.320 0.001 0.000 0.300 230 A C -1.521 175.552 177.584 -0.852 0.000 1.040 230 A CA -0.503 51.090 52.037 -0.740 0.000 0.697 230 A CB 1.869 20.598 19.000 -0.453 0.000 1.265 230 A HN 0.823 nan 8.150 nan 0.000 0.407 231 S N 0.657 116.133 115.700 -0.373 0.000 2.549 231 S HA 0.743 5.214 4.470 0.001 0.000 0.280 231 S C -1.120 173.473 174.600 -0.011 0.000 1.109 231 S CA -0.559 57.576 58.200 -0.109 0.000 0.905 231 S CB 1.378 64.660 63.200 0.137 0.000 1.081 231 S HN 0.754 nan 8.310 nan 0.000 0.477 232 K N 3.550 123.974 120.400 0.040 0.000 2.613 232 K HA 0.501 4.822 4.320 0.001 0.000 0.248 232 K C -2.010 174.630 176.600 0.067 0.000 0.959 232 K CA -0.641 55.665 56.287 0.033 0.000 0.855 232 K CB 1.170 33.667 32.500 -0.006 0.000 1.143 232 K HN 0.505 nan 8.250 nan 0.000 0.437 233 L N 6.569 127.829 121.223 0.063 0.000 2.294 233 L HA 0.510 4.851 4.340 0.001 0.000 0.283 233 L C -2.425 174.474 176.870 0.049 0.000 1.015 233 L CA -1.724 53.156 54.840 0.067 0.000 0.831 233 L CB 1.006 43.097 42.059 0.055 0.000 1.217 233 L HN 0.546 nan 8.230 nan 0.000 0.420 243 D N 4.349 124.715 120.400 -0.057 0.000 2.468 243 D HA 0.316 4.956 4.640 0.001 0.000 0.218 243 D C 1.426 177.727 176.300 0.002 0.000 1.155 243 D CA -0.365 53.617 54.000 -0.030 0.000 0.924 243 D CB 0.526 41.318 40.800 -0.014 0.000 1.029 243 D HN 0.424 nan 8.370 nan 0.000 0.515 244 I N 2.759 123.323 120.570 -0.009 0.000 2.185 244 I HA -0.315 3.856 4.170 0.001 0.000 0.246 244 I C 2.279 178.452 176.117 0.092 0.000 1.088 244 I CA 1.163 62.495 61.300 0.054 0.000 1.347 244 I CB -1.781 36.228 38.000 0.016 0.000 1.041 244 I HN 0.462 nan 8.210 nan 0.000 0.415 245 A N 1.162 124.004 122.820 0.035 0.000 1.870 245 A HA -0.277 4.044 4.320 0.001 0.000 0.219 245 A C 2.630 180.228 177.584 0.022 0.000 1.224 245 A CA 3.029 55.078 52.037 0.020 0.000 0.650 245 A CB -1.205 17.797 19.000 0.003 0.000 0.836 245 A HN 0.471 nan 8.150 nan 0.000 0.454 246 S N -1.925 113.792 115.700 0.027 0.000 2.382 246 S HA -0.156 4.314 4.470 0.001 0.000 0.228 246 S C 1.804 176.420 174.600 0.028 0.000 1.027 246 S CA 1.460 59.671 58.200 0.018 0.000 0.991 246 S CB -0.561 62.650 63.200 0.018 0.000 0.823 246 S HN 0.663 nan 8.310 nan 0.000 0.469 247 Y N 2.196 122.463 120.300 -0.055 0.000 2.181 247 Y HA -0.096 4.455 4.550 0.001 0.000 0.288 247 Y C 1.748 177.615 175.900 -0.054 0.000 1.146 247 Y CA 1.282 59.342 58.100 -0.067 0.000 1.164 247 Y CB -0.403 38.005 38.460 -0.086 0.000 0.982 247 Y HN 0.152 nan 8.280 nan 0.000 0.515 248 L N -1.336 119.799 121.223 -0.146 0.000 2.068 248 L HA -0.140 4.201 4.340 0.001 0.000 0.204 248 L C 2.321 179.091 176.870 -0.167 0.000 1.076 248 L CA 0.873 55.588 54.840 -0.208 0.000 0.753 248 L CB -0.722 41.309 42.059 -0.046 0.000 0.910 248 L HN 0.010 nan 8.230 nan 0.000 0.439 249 V N 0.350 120.207 119.914 -0.095 0.000 2.720 249 V HA -0.269 3.852 4.120 0.001 0.000 0.256 249 V C 2.970 179.011 176.094 -0.088 0.000 1.082 249 V CA 2.188 64.445 62.300 -0.073 0.000 1.101 249 V CB -1.117 30.680 31.823 -0.043 0.000 0.693 249 V HN 0.578 nan 8.190 nan 0.000 0.479 250 R N -0.192 120.234 120.500 -0.123 0.000 2.195 250 R HA 0.168 4.509 4.340 0.001 0.000 0.197 250 R C 1.400 177.605 176.300 -0.158 0.000 0.990 250 R CA 0.959 56.990 56.100 -0.115 0.000 1.048 250 R CB -0.454 29.793 30.300 -0.089 0.000 0.997 250 R HN 0.615 nan 8.270 nan 0.000 0.502 251 N N -0.345 118.189 118.700 -0.275 0.000 2.291 251 N HA 0.202 4.943 4.740 0.001 0.000 0.244 251 N C -0.050 175.302 175.510 -0.263 0.000 1.216 251 N CA 0.685 53.561 53.050 -0.289 0.000 0.879 251 N CB 1.661 39.904 38.487 -0.407 0.000 1.167 251 N HN 0.209 nan 8.380 nan 0.000 0.515 252 V N -0.802 118.990 119.914 -0.203 0.000 3.184 252 V HA 0.235 4.355 4.120 0.001 0.000 0.214 252 V C 0.093 176.140 176.094 -0.077 0.000 1.570 252 V CA 0.142 62.365 62.300 -0.128 0.000 1.160 252 V CB 0.126 31.858 31.823 -0.153 0.000 1.098 252 V HN -0.028 nan 8.190 nan 0.000 0.483 253 L N 0.000 121.174 121.223 -0.082 0.000 2.949 253 L HA 0.000 4.341 4.340 0.001 0.000 0.249 253 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 253 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502