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 1dud_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDF 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 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 M N 4.179 123.736 119.600 -0.070 0.000 2.383 2 M HA 0.586 5.066 4.480 0.000 0.000 0.325 2 M C -0.828 175.427 176.300 -0.074 0.000 1.092 2 M CA -0.580 54.672 55.300 -0.081 0.000 0.961 2 M CB 2.101 34.662 32.600 -0.065 0.000 1.672 2 M HN 0.517 nan 8.290 nan 0.000 0.438 3 K N 2.089 122.430 120.400 -0.098 0.000 2.464 3 K HA 0.439 4.760 4.320 0.000 0.000 0.253 3 K C -1.404 175.125 176.600 -0.117 0.000 0.933 3 K CA -0.688 55.542 56.287 -0.096 0.000 0.801 3 K CB 2.861 35.301 32.500 -0.100 0.000 1.271 3 K HN 0.553 nan 8.250 nan 0.000 0.430 4 K N 3.201 123.546 120.400 -0.090 0.000 2.234 4 K HA 0.380 4.700 4.320 0.000 0.000 0.282 4 K C -0.500 176.040 176.600 -0.100 0.000 1.039 4 K CA -0.347 55.891 56.287 -0.083 0.000 0.928 4 K CB 0.497 32.966 32.500 -0.052 0.000 1.039 4 K HN 0.377 nan 8.250 nan 0.000 0.470 5 I N 3.596 124.102 120.570 -0.107 0.000 2.436 5 I HA 0.219 4.389 4.170 0.000 0.000 0.289 5 I C -0.570 175.531 176.117 -0.027 0.000 1.010 5 I CA -0.914 60.332 61.300 -0.090 0.000 1.098 5 I CB 1.724 39.627 38.000 -0.161 0.000 1.266 5 I HN 0.639 nan 8.210 nan 0.000 0.434 6 D N 4.591 124.993 120.400 0.004 0.000 2.350 6 D HA 0.332 4.972 4.640 0.000 0.000 0.249 6 D C -0.304 176.037 176.300 0.070 0.000 1.119 6 D CA 0.238 54.263 54.000 0.041 0.000 0.886 6 D CB 2.168 43.011 40.800 0.073 0.000 1.195 6 D HN 0.189 nan 8.370 nan 0.000 0.437 7 V N 2.026 121.973 119.914 0.056 0.000 2.841 7 V HA 0.445 4.565 4.120 0.000 0.000 0.310 7 V C -1.189 174.932 176.094 0.044 0.000 1.090 7 V CA -0.772 61.566 62.300 0.063 0.000 0.930 7 V CB 2.175 34.035 31.823 0.061 0.000 1.014 7 V HN 0.500 nan 8.190 nan 0.000 0.425 8 K N 5.890 126.314 120.400 0.040 0.000 2.345 8 K HA 0.656 4.976 4.320 0.000 0.000 0.255 8 K C -1.420 175.193 176.600 0.021 0.000 0.934 8 K CA -0.707 55.594 56.287 0.022 0.000 0.801 8 K CB 1.839 34.345 32.500 0.010 0.000 1.137 8 K HN 0.716 nan 8.250 nan 0.000 0.424 9 I N 5.732 126.309 120.570 0.012 0.000 2.353 9 I HA 0.126 4.296 4.170 0.000 0.000 0.293 9 I C 0.674 176.794 176.117 0.005 0.000 0.992 9 I CA -0.393 60.913 61.300 0.010 0.000 1.268 9 I CB 1.301 39.299 38.000 -0.003 0.000 1.387 9 I HN 0.670 nan 8.210 nan 0.000 0.478 10 L N 4.132 125.362 121.223 0.013 0.000 2.609 10 L HA 0.268 4.608 4.340 0.000 0.000 0.230 10 L C 0.363 177.238 176.870 0.007 0.000 1.087 10 L CA 0.379 55.225 54.840 0.010 0.000 0.874 10 L CB 0.168 42.240 42.059 0.021 0.000 1.114 10 L HN 0.604 nan 8.230 nan 0.000 0.488 11 D N -0.568 119.833 120.400 0.002 0.000 2.619 11 D HA 0.225 4.865 4.640 0.000 0.000 0.241 11 D C -2.138 174.131 176.300 -0.052 0.000 1.087 11 D CA -1.682 52.311 54.000 -0.010 0.000 0.851 11 D CB 2.954 43.766 40.800 0.019 0.000 1.474 11 D HN -0.266 nan 8.370 nan 0.000 0.478 12 P HA 0.019 nan 4.420 nan 0.000 0.220 12 P C 1.099 178.317 177.300 -0.138 0.000 1.148 12 P CA 0.792 63.845 63.100 -0.079 0.000 0.803 12 P CB 0.332 31.998 31.700 -0.055 0.000 0.782 13 R N -0.789 119.602 120.500 -0.182 0.000 2.189 13 R HA 0.025 4.365 4.340 0.000 0.000 0.223 13 R C 0.368 176.299 176.300 -0.615 0.000 1.092 13 R CA 0.381 56.274 56.100 -0.346 0.000 0.989 13 R CB -0.592 29.518 30.300 -0.317 0.000 0.876 13 R HN 0.105 nan 8.270 nan 0.000 0.457 14 V N 0.697 120.337 119.914 -0.456 0.000 2.572 14 V HA 0.176 4.296 4.120 0.000 0.000 0.291 14 V C 1.398 177.342 176.094 -0.250 0.000 1.039 14 V CA 1.093 63.140 62.300 -0.422 0.000 1.055 14 V CB 0.959 32.711 31.823 -0.118 0.000 0.969 14 V HN 0.716 nan 8.190 nan 0.000 0.482 15 G N 4.122 112.805 108.800 -0.196 0.000 2.284 15 G HA2 -0.336 3.624 3.960 0.000 0.000 0.247 15 G HA3 -0.336 3.624 3.960 0.000 0.000 0.247 15 G C 0.944 175.776 174.900 -0.113 0.000 1.012 15 G CA 0.772 45.813 45.100 -0.099 0.000 0.618 15 G HN 0.752 nan 8.290 nan 0.000 0.521 16 K N 0.372 120.661 120.400 -0.184 0.000 2.214 16 K HA 0.374 4.694 4.320 0.000 0.000 0.210 16 K C 2.072 178.586 176.600 -0.144 0.000 1.036 16 K CA 1.492 57.693 56.287 -0.144 0.000 0.958 16 K CB -0.340 32.075 32.500 -0.143 0.000 0.973 16 K HN 0.239 nan 8.250 nan 0.000 0.466 17 E N -1.239 118.805 120.200 -0.259 0.000 2.216 17 E HA 0.103 4.453 4.350 0.000 0.000 0.192 17 E C -0.576 176.032 176.600 0.013 0.000 0.988 17 E CA 0.572 56.883 56.400 -0.148 0.000 0.834 17 E CB 0.197 29.791 29.700 -0.176 0.000 0.772 17 E HN 0.257 nan 8.360 nan 0.000 0.479 18 F N -2.184 117.768 119.950 0.003 0.000 2.668 18 F HA 0.547 5.074 4.527 -0.000 0.000 0.309 18 F C -2.822 172.980 175.800 0.003 0.000 1.117 18 F CA -2.981 55.021 58.000 0.003 0.000 0.951 18 F CB 0.674 39.676 39.000 0.004 0.000 1.323 18 F HN -0.301 nan 8.300 nan 0.000 0.451 19 P HA 0.346 nan 4.420 nan 0.000 0.278 19 P C -0.758 176.634 177.300 0.152 0.000 1.258 19 P CA -0.387 62.787 63.100 0.124 0.000 0.811 19 P CB 1.582 33.333 31.700 0.086 0.000 1.063 20 L N 1.958 123.228 121.223 0.078 0.000 2.439 20 L HA 0.235 4.576 4.340 0.000 0.000 0.269 20 L C -1.428 175.470 176.870 0.046 0.000 1.179 20 L CA -1.681 53.197 54.840 0.064 0.000 0.828 20 L CB -0.562 41.517 42.059 0.034 0.000 1.106 20 L HN 0.322 nan 8.230 nan 0.000 0.467 21 P HA 0.088 nan 4.420 nan 0.000 0.271 21 P C -0.605 176.649 177.300 -0.075 0.000 1.216 21 P CA -0.130 62.955 63.100 -0.024 0.000 0.771 21 P CB 1.325 33.005 31.700 -0.033 0.000 0.864 22 T N 1.789 116.285 114.554 -0.098 0.000 2.896 22 T HA 0.404 4.754 4.350 0.000 0.000 0.297 22 T C -1.145 173.462 174.700 -0.154 0.000 1.108 22 T CA -0.472 61.563 62.100 -0.108 0.000 1.004 22 T CB 0.462 69.328 68.868 -0.005 0.000 1.159 22 T HN 0.084 nan 8.240 nan 0.000 0.499 23 Y N 2.412 122.739 120.300 0.044 0.000 2.496 23 Y HA 0.391 4.941 4.550 0.001 0.000 0.334 23 Y C 1.522 177.441 175.900 0.032 0.000 1.080 23 Y CA 0.072 58.197 58.100 0.042 0.000 1.355 23 Y CB 0.496 38.978 38.460 0.037 0.000 1.193 23 Y HN 0.847 nan 8.280 nan 0.000 0.523 24 A N 2.774 125.686 122.820 0.152 0.000 1.873 24 A HA -0.125 4.195 4.320 0.000 0.000 0.218 24 A C 1.210 178.854 177.584 0.099 0.000 1.193 24 A CA 2.092 54.188 52.037 0.100 0.000 0.629 24 A CB -0.765 18.280 19.000 0.075 0.000 0.826 24 A HN 0.696 nan 8.150 nan 0.000 0.447 25 T N -4.465 110.156 114.554 0.111 0.000 2.916 25 T HA 0.471 4.821 4.350 0.000 0.000 0.292 25 T C 0.797 175.535 174.700 0.064 0.000 1.064 25 T CA 0.166 62.309 62.100 0.072 0.000 1.011 25 T CB 1.580 70.478 68.868 0.050 0.000 1.152 25 T HN 0.509 nan 8.240 nan 0.000 0.510 26 S N 0.043 115.759 115.700 0.028 0.000 2.440 26 S HA 0.060 4.530 4.470 0.000 0.000 0.238 26 S C 1.704 176.277 174.600 -0.045 0.000 1.010 26 S CA 0.699 58.892 58.200 -0.011 0.000 0.972 26 S CB -0.722 62.474 63.200 -0.008 0.000 0.774 26 S HN 1.187 nan 8.310 nan 0.000 0.501 27 G N 0.538 109.327 108.800 -0.019 0.000 3.605 27 G HA2 0.424 4.384 3.960 0.000 0.000 0.277 27 G HA3 0.424 4.384 3.960 0.000 0.000 0.277 27 G C -0.203 174.692 174.900 -0.008 0.000 1.093 27 G CA -0.488 44.597 45.100 -0.025 0.000 0.821 27 G HN 0.398 nan 8.290 nan 0.000 0.532 28 S N -0.073 115.632 115.700 0.008 0.000 2.537 28 S HA 0.520 4.991 4.470 0.000 0.000 0.275 28 S C 1.183 175.810 174.600 0.045 0.000 1.272 28 S CA 0.074 58.327 58.200 0.089 0.000 1.050 28 S CB 1.829 65.172 63.200 0.239 0.000 0.961 28 S HN 0.375 nan 8.310 nan 0.000 0.496 29 A N 2.678 125.563 122.820 0.108 0.000 2.063 29 A HA 0.518 4.838 4.320 0.000 0.000 0.211 29 A C 1.015 178.774 177.584 0.292 0.000 1.177 29 A CA 0.399 52.507 52.037 0.118 0.000 0.759 29 A CB -0.112 18.933 19.000 0.076 0.000 0.857 29 A HN 0.783 nan 8.150 nan 0.000 0.468 30 G N -0.763 108.218 108.800 0.302 0.000 2.481 30 G HA2 0.559 4.519 3.960 0.000 0.000 0.315 30 G HA3 0.559 4.519 3.960 0.000 0.000 0.315 30 G C -0.974 174.026 174.900 0.166 0.000 1.231 30 G CA -0.605 44.639 45.100 0.239 0.000 0.968 30 G HN 0.165 nan 8.290 nan 0.000 0.482 31 L N 1.357 122.572 121.223 -0.014 0.000 2.309 31 L HA 0.346 4.686 4.340 0.000 0.000 0.282 31 L C -0.475 176.348 176.870 -0.078 0.000 1.036 31 L CA -0.989 53.728 54.840 -0.204 0.000 0.806 31 L CB 1.637 43.544 42.059 -0.255 0.000 1.220 31 L HN 0.381 nan 8.230 nan 0.000 0.429 32 D N 3.514 123.876 120.400 -0.063 0.000 2.264 32 D HA 0.458 5.099 4.640 0.000 0.000 0.249 32 D C -0.276 176.003 176.300 -0.034 0.000 1.070 32 D CA -0.073 53.906 54.000 -0.035 0.000 0.912 32 D CB 2.008 42.794 40.800 -0.024 0.000 1.193 32 D HN 0.209 nan 8.370 nan 0.000 0.427 33 L N 1.675 122.880 121.223 -0.030 0.000 2.330 33 L HA 0.522 4.862 4.340 0.000 0.000 0.271 33 L C 0.546 177.387 176.870 -0.048 0.000 1.013 33 L CA -0.807 54.020 54.840 -0.022 0.000 0.816 33 L CB 1.564 43.615 42.059 -0.013 0.000 1.287 33 L HN 0.078 nan 8.230 nan 0.000 0.435 34 R N 1.036 121.491 120.500 -0.075 0.000 2.740 34 R HA 0.665 5.006 4.340 0.000 0.000 0.282 34 R C -0.734 175.439 176.300 -0.211 0.000 0.969 34 R CA -0.960 55.027 56.100 -0.189 0.000 0.918 34 R CB 1.881 31.969 30.300 -0.353 0.000 1.175 34 R HN 0.678 nan 8.270 nan 0.000 0.464 35 A N 1.375 124.057 122.820 -0.229 0.000 2.438 35 A HA 0.077 4.397 4.320 0.000 0.000 0.280 35 A C 0.167 177.629 177.584 -0.204 0.000 1.160 35 A CA -0.262 51.684 52.037 -0.152 0.000 0.821 35 A CB -0.080 18.858 19.000 -0.103 0.000 1.101 35 A HN 0.831 nan 8.150 nan 0.000 0.515 36 C N 6.490 125.773 119.300 -0.029 0.000 2.183 36 C HA 0.597 5.057 4.460 0.000 0.000 0.409 36 C C 0.033 175.100 174.990 0.128 0.000 1.022 36 C CA -0.559 58.559 59.018 0.167 0.000 1.367 36 C CB -2.754 25.180 27.740 0.323 0.000 1.650 36 C HN 0.704 nan 8.230 nan 0.000 0.499 37 L N 4.353 125.624 121.223 0.081 0.000 2.332 37 L HA 0.547 4.888 4.340 0.000 0.000 0.269 37 L C 0.840 177.759 176.870 0.082 0.000 1.016 37 L CA -0.634 54.243 54.840 0.061 0.000 0.809 37 L CB 1.211 43.282 42.059 0.020 0.000 1.280 37 L HN 0.436 nan 8.230 nan 0.000 0.447 38 N N -0.657 118.077 118.700 0.057 0.000 2.436 38 N HA 0.094 4.834 4.740 0.000 0.000 0.178 38 N C -0.485 175.047 175.510 0.037 0.000 1.026 38 N CA 0.567 53.648 53.050 0.052 0.000 0.880 38 N CB 0.465 38.975 38.487 0.038 0.000 1.061 38 N HN 0.536 nan 8.380 nan 0.000 0.434 39 D N -0.442 119.973 120.400 0.025 0.000 2.523 39 D HA 0.440 5.080 4.640 0.000 0.000 0.236 39 D C -0.667 175.635 176.300 0.004 0.000 1.094 39 D CA -0.592 53.416 54.000 0.012 0.000 0.942 39 D CB 2.627 43.433 40.800 0.009 0.000 1.447 39 D HN 0.005 nan 8.370 nan 0.000 0.479 40 A N 0.572 123.387 122.820 -0.009 0.000 2.445 40 A HA 0.391 4.711 4.320 0.000 0.000 0.242 40 A C -0.112 177.465 177.584 -0.012 0.000 1.075 40 A CA -0.200 51.824 52.037 -0.022 0.000 0.777 40 A CB 0.422 19.396 19.000 -0.045 0.000 1.013 40 A HN 0.284 nan 8.150 nan 0.000 0.493 41 V N 3.052 122.963 119.914 -0.005 0.000 2.334 41 V HA 0.244 4.364 4.120 0.000 0.000 0.281 41 V C 0.284 176.386 176.094 0.014 0.000 1.016 41 V CA -0.462 61.845 62.300 0.012 0.000 0.832 41 V CB 1.076 32.917 31.823 0.030 0.000 0.999 41 V HN 0.998 nan 8.190 nan 0.000 0.439 42 E N 4.891 125.095 120.200 0.007 0.000 2.259 42 E HA 0.395 4.745 4.350 0.000 0.000 0.281 42 E C -1.097 175.532 176.600 0.047 0.000 1.037 42 E CA -0.424 55.983 56.400 0.010 0.000 0.854 42 E CB 0.861 30.557 29.700 -0.007 0.000 1.051 42 E HN 0.590 nan 8.360 nan 0.000 0.409 43 L N 4.176 125.449 121.223 0.084 0.000 2.276 43 L HA 0.450 4.790 4.340 0.000 0.000 0.286 43 L C 0.190 177.113 176.870 0.090 0.000 1.024 43 L CA -0.706 54.192 54.840 0.097 0.000 0.826 43 L CB 1.334 43.468 42.059 0.125 0.000 1.211 43 L HN 0.592 nan 8.230 nan 0.000 0.422 44 A N 5.959 128.820 122.820 0.069 0.000 2.332 44 A HA 0.594 4.915 4.320 0.000 0.000 0.258 44 A C -2.361 175.261 177.584 0.065 0.000 1.087 44 A CA -1.339 50.733 52.037 0.060 0.000 0.802 44 A CB -0.121 18.908 19.000 0.048 0.000 1.042 44 A HN 0.438 nan 8.150 nan 0.000 0.489 45 P HA 0.280 nan 4.420 nan 0.000 0.263 45 P C 0.909 178.259 177.300 0.083 0.000 1.195 45 P CA 1.754 64.880 63.100 0.043 0.000 0.762 45 P CB 0.635 32.350 31.700 0.024 0.000 0.799 46 G N 2.263 111.145 108.800 0.136 0.000 2.259 46 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 46 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 46 G C -0.056 175.001 174.900 0.261 0.000 1.001 46 G CA -0.414 44.826 45.100 0.234 0.000 0.627 46 G HN 0.481 nan 8.290 nan 0.000 0.501 47 D N 1.478 121.996 120.400 0.195 0.000 2.339 47 D HA 0.562 5.203 4.640 0.000 0.000 0.245 47 D C 0.909 177.347 176.300 0.231 0.000 1.115 47 D CA 1.210 55.309 54.000 0.164 0.000 0.917 47 D CB 1.475 42.342 40.800 0.110 0.000 1.192 47 D HN 0.542 nan 8.370 nan 0.000 0.428 48 T N -2.079 112.568 114.554 0.155 0.000 2.916 48 T HA 0.731 5.081 4.350 0.000 0.000 0.292 48 T C -0.374 174.380 174.700 0.089 0.000 1.055 48 T CA -0.696 61.497 62.100 0.155 0.000 1.009 48 T CB 2.109 71.031 68.868 0.090 0.000 1.118 48 T HN 0.200 nan 8.240 nan 0.000 0.497 49 T N 0.983 115.585 114.554 0.081 0.000 2.853 49 T HA 0.599 4.950 4.350 0.000 0.000 0.311 49 T C -2.102 172.627 174.700 0.047 0.000 1.307 49 T CA -0.636 61.498 62.100 0.056 0.000 1.019 49 T CB 1.585 70.488 68.868 0.057 0.000 1.264 49 T HN 0.714 nan 8.240 nan 0.000 0.497 50 L N 3.831 125.075 121.223 0.036 0.000 2.313 50 L HA 0.778 5.119 4.340 0.000 0.000 0.283 50 L C -1.016 175.874 176.870 0.033 0.000 1.013 50 L CA -0.397 54.462 54.840 0.032 0.000 0.816 50 L CB 1.371 43.446 42.059 0.026 0.000 1.236 50 L HN 0.470 nan 8.230 nan 0.000 0.419 51 V N 7.302 127.235 119.914 0.031 0.000 2.417 51 V HA 0.534 4.655 4.120 0.000 0.000 0.291 51 V C -2.150 173.965 176.094 0.034 0.000 1.024 51 V CA -1.612 60.705 62.300 0.029 0.000 0.861 51 V CB 1.733 33.569 31.823 0.020 0.000 0.985 51 V HN 0.696 nan 8.190 nan 0.000 0.436 52 P HA 0.271 nan 4.420 nan 0.000 0.277 52 P C 0.625 177.963 177.300 0.063 0.000 1.240 52 P CA -0.204 62.931 63.100 0.058 0.000 0.798 52 P CB 0.698 32.437 31.700 0.065 0.000 0.979 53 T N -3.228 111.372 114.554 0.078 0.000 3.001 53 T HA 0.287 4.638 4.350 0.000 0.000 0.251 53 T C 1.329 176.115 174.700 0.144 0.000 1.040 53 T CA 0.490 62.647 62.100 0.094 0.000 0.985 53 T CB -0.782 68.134 68.868 0.079 0.000 1.011 53 T HN 0.636 nan 8.240 nan 0.000 0.509 54 G N 1.334 110.206 108.800 0.119 0.000 2.148 54 G HA2 -0.198 3.762 3.960 0.000 0.000 0.254 54 G HA3 -0.198 3.762 3.960 0.000 0.000 0.254 54 G C -0.160 174.791 174.900 0.084 0.000 0.981 54 G CA 0.481 45.644 45.100 0.105 0.000 0.670 54 G HN 0.638 nan 8.290 nan 0.000 0.528 55 L N -0.524 120.752 121.223 0.087 0.000 2.333 55 L HA 0.892 5.232 4.340 0.000 0.000 0.263 55 L C 0.174 177.092 176.870 0.079 0.000 1.014 55 L CA -0.688 54.200 54.840 0.080 0.000 0.820 55 L CB 2.333 44.447 42.059 0.093 0.000 1.352 55 L HN 0.428 nan 8.230 nan 0.000 0.421 56 A N 2.377 125.238 122.820 0.068 0.000 2.455 56 A HA 0.825 5.145 4.320 0.000 0.000 0.300 56 A C -1.016 176.617 177.584 0.082 0.000 1.040 56 A CA -0.453 51.619 52.037 0.059 0.000 0.697 56 A CB 1.533 20.528 19.000 -0.008 0.000 1.265 56 A HN 0.671 nan 8.150 nan 0.000 0.407 57 I N -1.029 119.617 120.570 0.127 0.000 3.067 57 I HA 0.669 4.839 4.170 0.000 0.000 0.312 57 I C -0.269 175.977 176.117 0.214 0.000 1.073 57 I CA -0.771 60.630 61.300 0.168 0.000 1.016 57 I CB 2.291 40.426 38.000 0.226 0.000 1.227 57 I HN 0.798 nan 8.210 nan 0.000 0.456 58 H N 3.249 122.366 119.070 0.079 0.000 2.974 58 H HA 0.443 5.000 4.556 0.000 0.000 0.285 58 H C -0.066 175.314 175.328 0.085 0.000 1.227 58 H CA -0.530 55.556 56.048 0.063 0.000 1.569 58 H CB 1.520 31.294 29.762 0.021 0.000 1.648 58 H HN 0.792 nan 8.280 nan 0.000 0.521 59 I N 3.745 124.343 120.570 0.047 0.000 2.264 59 I HA -0.300 3.870 4.170 0.000 0.000 0.248 59 I C 2.162 178.175 176.117 -0.174 0.000 1.111 59 I CA 1.632 62.936 61.300 0.008 0.000 1.382 59 I CB -0.244 37.840 38.000 0.140 0.000 1.060 59 I HN 0.852 nan 8.210 nan 0.000 0.418 60 A N -0.150 122.473 122.820 -0.328 0.000 4.200 60 A HA -0.343 3.977 4.320 0.000 0.000 0.265 60 A C 0.860 178.373 177.584 -0.119 0.000 0.881 60 A CA 1.814 53.639 52.037 -0.354 0.000 1.037 60 A CB -1.885 16.785 19.000 -0.550 0.000 1.026 60 A HN 0.564 nan 8.150 nan 0.000 0.752 61 D N -0.796 119.565 120.400 -0.066 0.000 2.232 61 D HA 0.476 5.116 4.640 0.000 0.000 0.242 61 D C -0.813 175.490 176.300 0.005 0.000 1.093 61 D CA -1.585 52.400 54.000 -0.025 0.000 0.845 61 D CB 1.255 42.041 40.800 -0.023 0.000 1.124 61 D HN 0.196 nan 8.370 nan 0.000 0.467 62 P HA -0.020 nan 4.420 nan 0.000 0.233 62 P C 0.307 177.617 177.300 0.015 0.000 1.167 62 P CA 0.204 63.314 63.100 0.018 0.000 0.770 62 P CB 0.355 32.063 31.700 0.014 0.000 0.837 63 S N -0.253 115.454 115.700 0.012 0.000 2.803 63 S HA 0.195 4.665 4.470 0.000 0.000 0.228 63 S C 0.414 175.031 174.600 0.029 0.000 0.953 63 S CA 0.019 58.227 58.200 0.013 0.000 0.983 63 S CB -0.599 62.605 63.200 0.007 0.000 0.784 63 S HN 0.074 nan 8.310 nan 0.000 0.498 64 L N 0.837 122.087 121.223 0.046 0.000 2.472 64 L HA 0.792 5.132 4.340 0.000 0.000 0.260 64 L C -1.122 175.804 176.870 0.093 0.000 0.963 64 L CA -0.319 54.569 54.840 0.080 0.000 0.829 64 L CB 1.589 43.706 42.059 0.097 0.000 1.348 64 L HN 0.012 nan 8.230 nan 0.000 0.408 65 A N 2.605 125.482 122.820 0.094 0.000 2.532 65 A HA 1.034 5.354 4.320 0.000 0.000 0.290 65 A C -1.491 176.096 177.584 0.006 0.000 1.143 65 A CA -0.097 51.973 52.037 0.055 0.000 0.728 65 A CB 1.693 20.703 19.000 0.017 0.000 1.317 65 A HN 1.174 nan 8.150 nan 0.000 0.414 66 A N 0.761 123.516 122.820 -0.109 0.000 2.355 66 A HA 0.830 5.150 4.320 0.000 0.000 0.324 66 A C -0.496 176.950 177.584 -0.230 0.000 1.117 66 A CA -0.489 51.335 52.037 -0.355 0.000 0.785 66 A CB 0.915 19.547 19.000 -0.613 0.000 1.254 66 A HN 0.790 nan 8.150 nan 0.000 0.453 67 M N 1.691 121.163 119.600 -0.214 0.000 2.465 67 M HA 0.478 4.958 4.480 0.000 0.000 0.316 67 M C -0.914 175.308 176.300 -0.129 0.000 1.121 67 M CA -0.079 55.143 55.300 -0.130 0.000 0.934 67 M CB 2.134 34.687 32.600 -0.078 0.000 1.692 67 M HN 0.679 nan 8.290 nan 0.000 0.444 68 M N 3.563 123.106 119.600 -0.095 0.000 2.205 68 M HA 0.588 5.068 4.480 0.000 0.000 0.344 68 M C -1.199 175.074 176.300 -0.044 0.000 1.085 68 M CA -0.389 54.867 55.300 -0.073 0.000 1.001 68 M CB 1.425 33.987 32.600 -0.064 0.000 1.626 68 M HN 0.550 nan 8.290 nan 0.000 0.442 69 L N 3.867 125.070 121.223 -0.032 0.000 2.323 69 L HA 0.694 5.034 4.340 0.000 0.000 0.265 69 L C -2.350 174.513 176.870 -0.012 0.000 1.012 69 L CA -2.258 52.572 54.840 -0.016 0.000 0.820 69 L CB 1.803 43.854 42.059 -0.012 0.000 1.334 69 L HN 0.375 nan 8.230 nan 0.000 0.427 70 P HA 0.138 nan 4.420 nan 0.000 0.271 70 P C -1.026 176.265 177.300 -0.016 0.000 1.233 70 P CA -0.324 62.766 63.100 -0.016 0.000 0.789 70 P CB 0.455 32.144 31.700 -0.018 0.000 0.951 71 R N 0.904 121.390 120.500 -0.023 0.000 2.357 71 R HA 0.230 4.570 4.340 0.000 0.000 0.296 71 R C 1.366 177.663 176.300 -0.005 0.000 1.052 71 R CA -0.141 55.951 56.100 -0.012 0.000 0.988 71 R CB 0.408 30.698 30.300 -0.017 0.000 1.025 71 R HN 0.483 nan 8.270 nan 0.000 0.469 72 S N 1.786 117.492 115.700 0.010 0.000 2.359 72 S HA -0.167 4.303 4.470 0.000 0.000 0.224 72 S C 1.886 176.518 174.600 0.054 0.000 1.035 72 S CA 1.702 59.919 58.200 0.027 0.000 1.018 72 S CB -0.172 63.042 63.200 0.022 0.000 0.876 72 S HN 0.927 nan 8.310 nan 0.000 0.448 73 G N 0.919 109.750 108.800 0.052 0.000 2.408 73 G HA2 -0.091 3.869 3.960 0.000 0.000 0.217 73 G HA3 -0.091 3.869 3.960 0.000 0.000 0.217 73 G C 1.337 176.281 174.900 0.072 0.000 1.150 73 G CA 0.458 45.605 45.100 0.078 0.000 0.776 73 G HN 0.370 nan 8.290 nan 0.000 0.542 74 L N 1.361 122.604 121.223 0.033 0.000 2.131 74 L HA 0.279 4.619 4.340 0.000 0.000 0.206 74 L C 2.751 179.566 176.870 -0.092 0.000 1.087 74 L CA 1.811 56.640 54.840 -0.017 0.000 0.767 74 L CB -0.947 41.051 42.059 -0.103 0.000 0.917 74 L HN 0.173 nan 8.230 nan 0.000 0.441 75 G N -1.742 107.014 108.800 -0.074 0.000 2.464 75 G HA2 -0.355 3.605 3.960 0.000 0.000 0.214 75 G HA3 -0.355 3.605 3.960 0.000 0.000 0.214 75 G C 1.596 176.439 174.900 -0.096 0.000 1.218 75 G CA 1.003 46.046 45.100 -0.095 0.000 0.794 75 G HN 0.551 nan 8.290 nan 0.000 0.542 76 H N 0.953 119.965 119.070 -0.096 0.000 2.293 76 H HA 0.073 4.629 4.556 0.001 0.000 0.300 76 H C 2.446 177.693 175.328 -0.135 0.000 1.082 76 H CA 2.036 58.024 56.048 -0.099 0.000 1.308 76 H CB -0.051 29.668 29.762 -0.071 0.000 1.375 76 H HN 0.282 nan 8.280 nan 0.000 0.495 77 K N -1.072 119.055 120.400 -0.455 0.000 2.167 77 K HA -0.047 4.273 4.320 0.000 0.000 0.203 77 K C 1.243 177.437 176.600 -0.677 0.000 1.052 77 K CA 1.075 56.997 56.287 -0.609 0.000 0.956 77 K CB 0.214 32.434 32.500 -0.468 0.000 0.735 77 K HN 0.564 nan 8.250 nan 0.000 0.451 78 H N -1.070 117.849 119.070 -0.252 0.000 2.986 78 H HA 0.134 4.690 4.556 0.001 0.000 0.267 78 H C 0.778 175.921 175.328 -0.307 0.000 1.072 78 H CA 0.679 56.569 56.048 -0.263 0.000 1.202 78 H CB 1.382 30.921 29.762 -0.373 0.000 1.535 78 H HN 0.400 nan 8.280 nan 0.000 0.522 79 G N 1.926 110.583 108.800 -0.239 0.000 2.160 79 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 79 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 79 G C -0.145 174.545 174.900 -0.350 0.000 1.022 79 G CA -0.014 44.914 45.100 -0.287 0.000 0.741 79 G HN 0.183 nan 8.290 nan 0.000 0.508 80 I N 1.164 121.535 120.570 -0.330 0.000 2.390 80 I HA 0.564 4.734 4.170 0.000 0.000 0.283 80 I C 0.804 176.782 176.117 -0.232 0.000 1.016 80 I CA -1.065 60.032 61.300 -0.338 0.000 1.151 80 I CB 0.700 38.400 38.000 -0.500 0.000 1.293 80 I HN 0.263 nan 8.210 nan 0.000 0.458 81 V N 4.781 124.579 119.914 -0.194 0.000 3.119 81 V HA 0.626 4.747 4.120 0.000 0.000 0.309 81 V C -0.402 175.717 176.094 0.043 0.000 1.304 81 V CA -1.075 61.175 62.300 -0.084 0.000 1.057 81 V CB 2.292 34.049 31.823 -0.110 0.000 1.150 81 V HN 0.349 nan 8.190 nan 0.000 0.474 82 L N 0.818 122.113 121.223 0.119 0.000 2.309 82 L HA 0.547 4.887 4.340 0.000 0.000 0.282 82 L C 1.676 178.702 176.870 0.261 0.000 1.036 82 L CA 0.061 54.986 54.840 0.143 0.000 0.806 82 L CB 1.557 43.660 42.059 0.074 0.000 1.220 82 L HN 0.979 nan 8.230 nan 0.000 0.429 83 G N 1.797 110.722 108.800 0.207 0.000 2.432 83 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 83 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 83 G C 0.914 175.790 174.900 -0.041 0.000 1.135 83 G CA 0.448 45.599 45.100 0.085 0.000 0.767 83 G HN 0.785 nan 8.290 nan 0.000 0.550 84 N N 0.737 119.436 118.700 -0.001 0.000 2.276 84 N HA 0.136 4.877 4.740 0.000 0.000 0.212 84 N C 1.414 176.928 175.510 0.006 0.000 1.127 84 N CA 0.277 53.311 53.050 -0.027 0.000 0.834 84 N CB 0.178 38.644 38.487 -0.035 0.000 1.014 84 N HN 0.406 nan 8.380 nan 0.000 0.491 85 L N -2.459 118.802 121.223 0.063 0.000 3.447 85 L HA -0.302 4.038 4.340 0.000 0.000 0.337 85 L C -0.475 176.419 176.870 0.041 0.000 4.145 85 L CA 1.616 56.505 54.840 0.082 0.000 1.229 85 L CB -1.487 40.614 42.059 0.069 0.000 3.307 85 L HN 0.125 nan 8.230 nan 0.000 0.751 86 V N -0.378 119.544 119.914 0.012 0.000 2.668 86 V HA 0.712 4.832 4.120 0.000 0.000 0.304 86 V C 0.347 176.425 176.094 -0.026 0.000 1.071 86 V CA 0.000 62.296 62.300 -0.007 0.000 0.894 86 V CB 1.617 33.435 31.823 -0.009 0.000 1.008 86 V HN 0.272 nan 8.190 nan 0.000 0.425 87 G N 3.250 112.025 108.800 -0.042 0.000 2.367 87 G HA2 0.650 4.610 3.960 0.000 0.000 0.314 87 G HA3 0.650 4.610 3.960 0.000 0.000 0.314 87 G C -1.363 173.487 174.900 -0.083 0.000 1.130 87 G CA -0.440 44.620 45.100 -0.066 0.000 0.864 87 G HN 0.609 nan 8.290 nan 0.000 0.486 88 L N 2.960 124.126 121.223 -0.096 0.000 2.362 88 L HA 0.644 4.985 4.340 0.000 0.000 0.275 88 L C -0.990 175.804 176.870 -0.126 0.000 0.998 88 L CA -0.915 53.870 54.840 -0.091 0.000 0.820 88 L CB 1.675 43.696 42.059 -0.065 0.000 1.270 88 L HN 0.308 nan 8.230 nan 0.000 0.415 89 I N 4.247 124.749 120.570 -0.114 0.000 2.382 89 I HA 0.356 4.527 4.170 0.000 0.000 0.286 89 I C -0.323 175.786 176.117 -0.013 0.000 1.002 89 I CA -0.513 60.720 61.300 -0.112 0.000 1.135 89 I CB 1.164 39.117 38.000 -0.079 0.000 1.288 89 I HN 0.592 nan 8.210 nan 0.000 0.448 90 D N 3.612 124.030 120.400 0.030 0.000 2.344 90 D HA 0.069 4.709 4.640 0.000 0.000 0.244 90 D C 1.262 177.653 176.300 0.151 0.000 1.134 90 D CA 0.022 54.072 54.000 0.084 0.000 0.930 90 D CB 1.419 42.274 40.800 0.092 0.000 1.175 90 D HN 0.581 nan 8.370 nan 0.000 0.437 91 S N 0.100 115.873 115.700 0.122 0.000 2.447 91 S HA -0.188 4.282 4.470 0.000 0.000 0.233 91 S C 0.855 175.565 174.600 0.183 0.000 1.006 91 S CA 0.944 59.219 58.200 0.125 0.000 0.957 91 S CB -0.100 63.144 63.200 0.073 0.000 0.773 91 S HN 0.530 nan 8.310 nan 0.000 0.507 92 D N -0.919 119.597 120.400 0.193 0.000 2.395 92 D HA 0.094 4.734 4.640 0.000 0.000 0.213 92 D C 0.025 176.447 176.300 0.203 0.000 1.110 92 D CA -0.683 53.450 54.000 0.220 0.000 0.835 92 D CB -0.806 40.079 40.800 0.142 0.000 0.965 92 D HN 0.526 nan 8.370 nan 0.000 0.505 93 Y N 1.648 122.015 120.300 0.111 0.000 2.377 93 Y HA 0.281 4.831 4.550 0.000 0.000 0.330 93 Y C 0.566 176.511 175.900 0.075 0.000 1.108 93 Y CA 0.360 58.501 58.100 0.068 0.000 1.308 93 Y CB 0.974 39.467 38.460 0.055 0.000 1.216 93 Y HN -0.138 nan 8.280 nan 0.000 0.518 94 Q N 4.101 123.506 119.800 -0.659 0.000 2.086 94 Q HA 0.276 4.616 4.340 0.000 0.000 0.220 94 Q C 0.448 176.094 176.000 -0.590 0.000 0.792 94 Q CA -0.071 55.440 55.803 -0.486 0.000 1.062 94 Q CB 1.192 29.706 28.738 -0.375 0.000 1.198 94 Q HN 0.913 nan 8.270 nan 0.000 0.466 95 G N 0.433 108.573 108.800 -1.099 0.000 2.532 95 G HA2 0.189 4.149 3.960 0.000 0.000 0.291 95 G HA3 0.189 4.149 3.960 0.000 0.000 0.291 95 G C -0.659 174.112 174.900 -0.215 0.000 1.349 95 G CA -0.381 44.403 45.100 -0.526 0.000 1.038 95 G HN 0.117 nan 8.290 nan 0.000 0.518 96 Q N -0.942 118.873 119.800 0.024 0.000 2.361 96 Q HA 0.174 4.514 4.340 0.000 0.000 0.276 96 Q C -0.213 175.931 176.000 0.240 0.000 1.022 96 Q CA -0.125 55.744 55.803 0.110 0.000 0.898 96 Q CB 0.383 29.173 28.738 0.086 0.000 1.246 96 Q HN 0.316 nan 8.270 nan 0.000 0.410 97 L N 4.643 125.986 121.223 0.199 0.000 2.361 97 L HA 0.200 4.540 4.340 0.000 0.000 0.278 97 L C -0.253 176.678 176.870 0.101 0.000 1.113 97 L CA -0.111 54.829 54.840 0.167 0.000 0.849 97 L CB 0.431 42.562 42.059 0.119 0.000 1.155 97 L HN 0.563 nan 8.230 nan 0.000 0.452 98 M N 5.161 124.804 119.600 0.071 0.000 2.465 98 M HA 0.528 5.008 4.480 0.000 0.000 0.316 98 M C -0.547 175.764 176.300 0.017 0.000 1.121 98 M CA -0.496 54.831 55.300 0.046 0.000 0.934 98 M CB 2.212 34.839 32.600 0.045 0.000 1.692 98 M HN 0.367 nan 8.290 nan 0.000 0.444 99 I N 1.044 121.624 120.570 0.018 0.000 2.382 99 I HA 0.239 4.409 4.170 0.000 0.000 0.286 99 I C 0.320 176.448 176.117 0.018 0.000 1.002 99 I CA -0.584 60.721 61.300 0.010 0.000 1.135 99 I CB 1.904 39.909 38.000 0.007 0.000 1.288 99 I HN 0.652 nan 8.210 nan 0.000 0.448 100 S N 5.805 121.516 115.700 0.018 0.000 2.481 100 S HA 0.382 4.852 4.470 0.000 0.000 0.276 100 S C -0.370 174.269 174.600 0.065 0.000 1.247 100 S CA -0.417 57.804 58.200 0.035 0.000 1.053 100 S CB 0.261 63.475 63.200 0.023 0.000 0.925 100 S HN 0.352 nan 8.310 nan 0.000 0.491 101 V N 6.885 126.847 119.914 0.080 0.000 2.417 101 V HA 0.527 4.648 4.120 0.000 0.000 0.291 101 V C -0.415 175.788 176.094 0.182 0.000 1.024 101 V CA -0.824 61.532 62.300 0.093 0.000 0.861 101 V CB 1.325 33.179 31.823 0.053 0.000 0.985 101 V HN 0.931 nan 8.190 nan 0.000 0.436 102 W N 5.515 126.799 121.300 -0.026 0.000 2.702 102 W HA 0.525 5.185 4.660 -0.000 0.000 0.331 102 W C -0.521 175.981 176.519 -0.029 0.000 1.049 102 W CA -1.394 55.938 57.345 -0.021 0.000 1.230 102 W CB 1.440 30.887 29.460 -0.021 0.000 1.408 102 W HN 0.512 nan 8.180 nan 0.000 0.492 103 N N 5.246 123.879 118.700 -0.111 0.000 2.558 103 N HA 0.114 4.854 4.740 0.000 0.000 0.233 103 N C 0.818 175.991 175.510 -0.561 0.000 1.038 103 N CA -0.213 52.671 53.050 -0.276 0.000 0.934 103 N CB 0.599 39.056 38.487 -0.051 0.000 1.175 103 N HN 0.692 nan 8.380 nan 0.000 0.512 104 R N 1.583 121.510 120.500 -0.954 0.000 2.310 104 R HA 0.295 4.636 4.340 0.000 0.000 0.202 104 R C 0.928 176.984 176.300 -0.406 0.000 0.933 104 R CA -0.289 55.236 56.100 -0.959 0.000 1.054 104 R CB 0.166 29.658 30.300 -1.347 0.000 0.985 104 R HN 0.291 nan 8.270 nan 0.000 0.489 105 G N 0.270 108.898 108.800 -0.287 0.000 2.702 105 G HA2 0.148 4.108 3.960 0.000 0.000 0.254 105 G HA3 0.148 4.108 3.960 0.000 0.000 0.254 105 G C -0.265 174.583 174.900 -0.086 0.000 1.380 105 G CA -0.739 44.259 45.100 -0.170 0.000 1.042 105 G HN 0.239 nan 8.290 nan 0.000 0.557 106 Q N -0.482 119.282 119.800 -0.058 0.000 2.219 106 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 106 Q C -0.742 175.257 176.000 -0.002 0.000 0.854 106 Q CA 0.095 55.883 55.803 -0.024 0.000 0.960 106 Q CB 0.816 29.540 28.738 -0.025 0.000 1.116 106 Q HN 0.393 nan 8.270 nan 0.000 0.500 107 D N -0.151 120.256 120.400 0.013 0.000 2.575 107 D HA 0.250 4.890 4.640 0.000 0.000 0.236 107 D C -0.592 175.755 176.300 0.078 0.000 1.075 107 D CA -0.324 53.703 54.000 0.046 0.000 0.860 107 D CB 2.148 42.987 40.800 0.065 0.000 1.475 107 D HN -0.121 nan 8.370 nan 0.000 0.474 108 S N 0.687 116.431 115.700 0.073 0.000 2.573 108 S HA 0.314 4.785 4.470 0.000 0.000 0.277 108 S C -0.368 174.325 174.600 0.155 0.000 1.346 108 S CA -0.110 58.141 58.200 0.086 0.000 1.034 108 S CB 0.348 63.574 63.200 0.045 0.000 0.879 108 S HN 0.395 nan 8.310 nan 0.000 0.528 109 F N 0.785 120.724 119.950 -0.018 0.000 2.596 109 F HA 0.389 4.917 4.527 0.001 0.000 0.311 109 F C -0.647 175.131 175.800 -0.036 0.000 1.116 109 F CA -0.369 57.611 58.000 -0.032 0.000 0.957 109 F CB 1.573 40.548 39.000 -0.041 0.000 1.250 109 F HN 0.425 nan 8.300 nan 0.000 0.444 110 T N 6.902 121.128 114.554 -0.545 0.000 2.758 110 T HA 0.529 4.880 4.350 0.000 0.000 0.285 110 T C -0.038 174.473 174.700 -0.314 0.000 0.981 110 T CA -0.351 61.572 62.100 -0.296 0.000 0.965 110 T CB 0.728 69.433 68.868 -0.271 0.000 0.927 110 T HN 0.380 nan 8.240 nan 0.000 0.448 111 I N 3.895 124.455 120.570 -0.017 0.000 2.371 111 I HA 0.179 4.349 4.170 0.000 0.000 0.290 111 I C 0.555 176.651 176.117 -0.034 0.000 1.028 111 I CA -0.748 60.584 61.300 0.053 0.000 1.345 111 I CB 0.757 38.824 38.000 0.111 0.000 1.407 111 I HN 0.330 nan 8.210 nan 0.000 0.501 112 Q N 7.224 126.991 119.800 -0.054 0.000 2.230 112 Q HA 0.371 4.712 4.340 0.000 0.000 0.248 112 Q C -2.305 173.653 176.000 -0.069 0.000 0.915 112 Q CA -2.122 53.640 55.803 -0.068 0.000 0.900 112 Q CB 0.802 29.493 28.738 -0.079 0.000 1.229 112 Q HN 0.289 nan 8.270 nan 0.000 0.439 113 P HA 0.010 nan 4.420 nan 0.000 0.263 113 P C 0.581 177.774 177.300 -0.178 0.000 1.195 113 P CA 1.042 64.099 63.100 -0.073 0.000 0.762 113 P CB 0.299 32.007 31.700 0.013 0.000 0.799 114 G N 1.862 110.403 108.800 -0.432 0.000 2.176 114 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 114 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 114 G C 0.267 174.941 174.900 -0.376 0.000 0.979 114 G CA 0.009 44.674 45.100 -0.724 0.000 0.641 114 G HN 0.619 nan 8.290 nan 0.000 0.530 115 E N 0.689 120.762 120.200 -0.212 0.000 2.413 115 E HA 0.369 4.720 4.350 0.000 0.000 0.263 115 E C 0.649 177.180 176.600 -0.116 0.000 1.015 115 E CA -0.516 55.813 56.400 -0.118 0.000 0.916 115 E CB 0.284 29.955 29.700 -0.049 0.000 0.947 115 E HN 0.419 nan 8.360 nan 0.000 0.440 116 R N 4.089 124.544 120.500 -0.076 0.000 2.267 116 R HA 0.173 4.513 4.340 0.000 0.000 0.319 116 R C 0.688 176.963 176.300 -0.042 0.000 1.067 116 R CA 0.152 56.215 56.100 -0.061 0.000 0.936 116 R CB 0.286 30.563 30.300 -0.038 0.000 1.006 116 R HN 0.598 nan 8.270 nan 0.000 0.452 117 I N -1.614 118.929 120.570 -0.045 0.000 4.327 117 I HA 0.488 4.658 4.170 0.000 0.000 0.331 117 I C 0.164 176.258 176.117 -0.038 0.000 1.348 117 I CA -0.294 60.982 61.300 -0.040 0.000 1.152 117 I CB 0.901 38.882 38.000 -0.031 0.000 1.151 117 I HN 0.440 nan 8.210 nan 0.000 0.410 118 A N 1.651 124.452 122.820 -0.032 0.000 2.581 118 A HA 0.766 5.086 4.320 0.000 0.000 0.290 118 A C -1.587 175.982 177.584 -0.025 0.000 1.119 118 A CA -0.591 51.429 52.037 -0.027 0.000 0.670 118 A CB 1.388 20.374 19.000 -0.023 0.000 1.280 118 A HN 0.387 nan 8.150 nan 0.000 0.425 119 Q N -0.346 119.440 119.800 -0.024 0.000 2.421 119 Q HA 0.819 5.159 4.340 0.000 0.000 0.280 119 Q C -1.126 174.852 176.000 -0.037 0.000 1.085 119 Q CA -0.756 55.034 55.803 -0.022 0.000 0.807 119 Q CB 2.114 30.850 28.738 -0.004 0.000 1.405 119 Q HN 0.845 nan 8.270 nan 0.000 0.419 120 M N 3.203 122.775 119.600 -0.046 0.000 2.393 120 M HA 0.634 5.115 4.480 0.000 0.000 0.316 120 M C -1.608 174.642 176.300 -0.084 0.000 1.087 120 M CA -0.904 54.330 55.300 -0.110 0.000 0.937 120 M CB 1.924 34.432 32.600 -0.153 0.000 1.668 120 M HN 0.856 nan 8.290 nan 0.000 0.438 121 I N -0.289 120.197 120.570 -0.141 0.000 2.846 121 I HA 0.645 4.815 4.170 0.000 0.000 0.307 121 I C -1.864 174.143 176.117 -0.184 0.000 1.053 121 I CA -0.799 60.497 61.300 -0.006 0.000 1.050 121 I CB 2.157 40.183 38.000 0.043 0.000 1.239 121 I HN 0.587 nan 8.210 nan 0.000 0.439 122 F N 3.903 123.903 119.950 0.083 0.000 2.444 122 F HA 0.628 5.155 4.527 0.000 0.000 0.342 122 F C 0.113 175.934 175.800 0.037 0.000 1.121 122 F CA -0.744 57.291 58.000 0.059 0.000 0.997 122 F CB 2.031 41.073 39.000 0.070 0.000 1.130 122 F HN 0.398 nan 8.300 nan 0.000 0.454 123 V N 1.362 121.352 119.914 0.125 0.000 2.769 123 V HA 0.734 4.854 4.120 0.000 0.000 0.312 123 V C -2.835 173.304 176.094 0.075 0.000 1.061 123 V CA -3.210 59.139 62.300 0.080 0.000 0.931 123 V CB 1.717 33.560 31.823 0.035 0.000 1.010 123 V HN 0.427 nan 8.190 nan 0.000 0.433 124 P HA 0.324 nan 4.420 nan 0.000 0.267 124 P C -0.433 176.882 177.300 0.024 0.000 1.205 124 P CA 0.118 63.240 63.100 0.037 0.000 0.765 124 P CB 0.854 32.569 31.700 0.024 0.000 0.828 125 V N 1.410 121.335 119.914 0.018 0.000 2.864 125 V HA 0.680 4.800 4.120 0.000 0.000 0.314 125 V C -0.453 175.640 176.094 -0.003 0.000 1.073 125 V CA -1.014 61.290 62.300 0.007 0.000 0.956 125 V CB 2.243 34.070 31.823 0.006 0.000 1.023 125 V HN 0.173 nan 8.190 nan 0.000 0.435 126 V N 2.550 122.456 119.914 -0.013 0.000 2.581 126 V HA 0.472 4.592 4.120 0.000 0.000 0.303 126 V C -0.233 175.835 176.094 -0.043 0.000 1.041 126 V CA -0.429 61.856 62.300 -0.025 0.000 0.907 126 V CB 1.749 33.557 31.823 -0.026 0.000 0.994 126 V HN 1.027 nan 8.190 nan 0.000 0.442 127 Q N 2.686 122.453 119.800 -0.056 0.000 2.331 127 Q HA 0.641 4.981 4.340 0.000 0.000 0.257 127 Q C -0.097 175.822 176.000 -0.135 0.000 0.957 127 Q CA -0.411 55.339 55.803 -0.087 0.000 0.923 127 Q CB 1.821 30.518 28.738 -0.068 0.000 1.212 127 Q HN 0.900 nan 8.270 nan 0.000 0.443 128 A N 3.091 125.780 122.820 -0.219 0.000 2.440 128 A HA 0.119 4.439 4.320 0.000 0.000 0.251 128 A C -0.209 177.113 177.584 -0.436 0.000 1.089 128 A CA -0.160 51.668 52.037 -0.348 0.000 0.779 128 A CB 0.347 19.011 19.000 -0.560 0.000 1.022 128 A HN 0.763 nan 8.150 nan 0.000 0.492 129 E N 3.068 123.085 120.200 -0.305 0.000 2.102 129 E HA 0.393 4.743 4.350 0.000 0.000 0.263 129 E C -1.482 175.031 176.600 -0.144 0.000 0.894 129 E CA -0.530 55.749 56.400 -0.201 0.000 0.746 129 E CB 0.343 29.989 29.700 -0.090 0.000 1.129 129 E HN 0.457 nan 8.360 nan 0.000 0.416 130 F N 3.289 123.252 119.950 0.022 0.000 2.543 130 F HA 0.110 4.637 4.527 0.000 0.000 0.375 130 F C 0.822 176.642 175.800 0.034 0.000 1.075 130 F CA -0.342 57.676 58.000 0.031 0.000 1.225 130 F CB 0.341 39.360 39.000 0.033 0.000 1.099 130 F HN 0.458 nan 8.300 nan 0.000 0.561 131 N N 4.046 122.912 118.700 0.276 0.000 2.546 131 N HA 0.276 5.016 4.740 0.000 0.000 0.238 131 N C -1.146 174.451 175.510 0.146 0.000 0.984 131 N CA -0.606 52.543 53.050 0.164 0.000 0.935 131 N CB 0.464 39.028 38.487 0.129 0.000 1.122 131 N HN 0.493 nan 8.380 nan 0.000 0.510 132 L N 5.000 126.285 121.223 0.102 0.000 2.513 132 L HA 0.280 4.620 4.340 0.000 0.000 0.272 132 L C -0.644 176.249 176.870 0.039 0.000 1.187 132 L CA 0.207 55.077 54.840 0.051 0.000 0.895 132 L CB 0.234 42.308 42.059 0.025 0.000 1.147 132 L HN 0.386 nan 8.230 nan 0.000 0.483 133 V N 1.590 121.513 119.914 0.015 0.000 2.925 133 V HA 0.594 4.715 4.120 0.000 0.000 0.311 133 V C 0.280 176.314 176.094 -0.101 0.000 1.104 133 V CA -0.680 61.613 62.300 -0.011 0.000 0.954 133 V CB 1.796 33.645 31.823 0.044 0.000 1.022 133 V HN 0.689 nan 8.190 nan 0.000 0.427 134 E N 0.780 120.918 120.200 -0.103 0.000 2.318 134 E HA 0.245 4.595 4.350 0.000 0.000 0.193 134 E C -0.082 176.387 176.600 -0.218 0.000 0.998 134 E CA 0.954 57.273 56.400 -0.135 0.000 0.859 134 E CB 0.212 29.861 29.700 -0.085 0.000 0.812 134 E HN 0.863 nan 8.360 nan 0.000 0.492 135 D N -1.384 118.875 120.400 -0.235 0.000 2.654 135 D HA 0.196 4.836 4.640 0.000 0.000 0.231 135 D C -0.761 175.407 176.300 -0.220 0.000 1.239 135 D CA -0.544 53.275 54.000 -0.302 0.000 0.790 135 D CB 1.382 42.097 40.800 -0.141 0.000 1.480 135 D HN -0.179 nan 8.370 nan 0.000 0.442 136 F N 0.000 119.948 119.950 -0.003 0.000 2.286 136 F HA 0.000 4.527 4.527 0.000 0.000 0.279 136 F CA 0.000 58.001 58.000 0.001 0.000 1.383 136 F CB 0.000 39.001 39.000 0.002 0.000 1.145 136 F HN 0.000 nan 8.300 nan 0.000 0.574