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 3kir_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 0.000 176.218 176.300 -0.137 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 K N 1.728 121.976 120.400 -0.253 0.000 2.739 2 K HA 0.259 4.579 4.320 0.000 0.000 0.288 2 K C -1.470 174.545 176.600 -0.974 0.000 1.142 2 K CA -0.264 55.732 56.287 -0.485 0.000 1.060 2 K CB 1.805 34.050 32.500 -0.425 0.000 1.338 2 K HN 0.639 nan 8.250 nan 0.000 0.514 3 T N 3.162 117.363 114.554 -0.590 0.000 3.855 3 T HA 0.058 4.408 4.350 0.000 0.000 0.306 3 T C 0.969 175.484 174.700 -0.308 0.000 1.575 3 T CA -0.333 61.505 62.100 -0.437 0.000 1.214 3 T CB -0.530 68.239 68.868 -0.164 0.000 1.262 3 T HN 0.380 nan 8.240 nan 0.000 0.883 4 Y N 0.217 120.512 120.300 -0.008 0.000 2.405 4 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 4 Y C 1.617 177.511 175.900 -0.010 0.000 1.182 4 Y CA -0.689 57.409 58.100 -0.003 0.000 1.312 4 Y CB -1.792 36.671 38.460 0.004 0.000 0.971 4 Y HN 0.311 nan 8.280 nan 0.000 0.560 5 V N 4.743 124.781 119.914 0.206 0.000 2.963 5 V HA -0.150 3.970 4.120 0.000 0.000 0.282 5 V C -1.001 175.126 176.094 0.054 0.000 1.426 5 V CA -1.276 61.081 62.300 0.096 0.000 1.447 5 V CB 0.395 32.243 31.823 0.041 0.000 0.849 5 V HN 0.308 nan 8.190 nan 0.000 0.500 6 P HA 0.413 nan 4.420 nan 0.000 0.302 6 P C -1.063 176.246 177.300 0.014 0.000 1.307 6 P CA -0.529 62.587 63.100 0.027 0.000 0.754 6 P CB 1.014 32.727 31.700 0.021 0.000 1.298 7 K N -1.229 119.181 120.400 0.016 0.000 2.346 7 K HA 0.300 4.620 4.320 0.000 0.000 0.238 7 K C -0.095 176.515 176.600 0.017 0.000 1.039 7 K CA -0.804 55.491 56.287 0.013 0.000 0.861 7 K CB 1.057 33.566 32.500 0.015 0.000 1.278 7 K HN 0.333 nan 8.250 nan 0.000 0.460 8 Q N 1.369 121.180 119.800 0.018 0.000 2.244 8 Q HA 0.091 4.431 4.340 0.000 0.000 0.276 8 Q C -0.539 175.482 176.000 0.035 0.000 1.122 8 Q CA -0.005 55.814 55.803 0.026 0.000 0.920 8 Q CB 0.215 28.968 28.738 0.026 0.000 1.186 8 Q HN 0.168 nan 8.270 nan 0.000 0.393 9 V N 2.088 122.029 119.914 0.045 0.000 2.769 9 V HA 0.148 4.268 4.120 0.000 0.000 0.312 9 V C 0.072 176.208 176.094 0.071 0.000 1.058 9 V CA -0.944 61.389 62.300 0.053 0.000 0.952 9 V CB 1.932 33.788 31.823 0.056 0.000 1.019 9 V HN 0.680 nan 8.190 nan 0.000 0.445 10 E N 5.469 125.711 120.200 0.069 0.000 2.465 10 E HA 0.120 4.470 4.350 0.000 0.000 0.260 10 E C -2.173 174.497 176.600 0.117 0.000 0.980 10 E CA -1.045 55.404 56.400 0.081 0.000 0.927 10 E CB 0.448 30.186 29.700 0.062 0.000 0.934 10 E HN 0.456 nan 8.360 nan 0.000 0.459 11 P HA 0.067 nan 4.420 nan 0.000 0.271 11 P C -0.846 176.594 177.300 0.233 0.000 1.226 11 P CA -0.008 63.222 63.100 0.217 0.000 0.765 11 P CB 0.614 32.492 31.700 0.297 0.000 0.835 12 R N 3.196 123.835 120.500 0.232 0.000 2.254 12 R HA 0.293 4.633 4.340 0.000 0.000 0.318 12 R C -0.924 175.533 176.300 0.260 0.000 1.031 12 R CA -0.362 55.881 56.100 0.237 0.000 0.905 12 R CB 0.416 30.823 30.300 0.178 0.000 1.050 12 R HN 0.419 nan 8.270 nan 0.000 0.456 13 W N 4.467 125.785 121.300 0.030 0.000 2.391 13 W HA 0.372 5.032 4.660 0.000 0.000 0.311 13 W C -0.652 175.881 176.519 0.022 0.000 1.087 13 W CA -0.313 57.055 57.345 0.038 0.000 1.209 13 W CB 1.432 30.863 29.460 -0.049 0.000 1.273 13 W HN 0.187 nan 8.180 nan 0.000 0.482 14 V N 5.224 125.251 119.914 0.188 0.000 2.881 14 V HA 0.494 4.614 4.120 0.000 0.000 0.316 14 V C -0.628 175.510 176.094 0.074 0.000 1.070 14 V CA -1.285 61.071 62.300 0.093 0.000 0.976 14 V CB 1.973 33.805 31.823 0.015 0.000 1.038 14 V HN 0.288 nan 8.190 nan 0.000 0.446 15 L N 4.793 126.026 121.223 0.018 0.000 2.376 15 L HA 0.711 5.051 4.340 0.000 0.000 0.275 15 L C -1.089 175.765 176.870 -0.025 0.000 0.987 15 L CA -0.208 54.609 54.840 -0.038 0.000 0.828 15 L CB 1.141 43.129 42.059 -0.118 0.000 1.249 15 L HN 0.794 nan 8.230 nan 0.000 0.409 16 I N 4.085 124.647 120.570 -0.013 0.000 2.894 16 I HA 0.558 4.728 4.170 0.000 0.000 0.302 16 I C -1.985 174.139 176.117 0.012 0.000 1.188 16 I CA -0.267 61.031 61.300 -0.004 0.000 1.014 16 I CB 2.622 40.618 38.000 -0.006 0.000 1.242 16 I HN 0.719 nan 8.210 nan 0.000 0.430 17 D N 5.214 125.622 120.400 0.015 0.000 2.300 17 D HA 0.371 5.011 4.640 0.000 0.000 0.218 17 D C -1.161 175.152 176.300 0.023 0.000 1.326 17 D CA -0.149 53.867 54.000 0.027 0.000 0.942 17 D CB 1.557 42.378 40.800 0.035 0.000 1.495 17 D HN 0.633 nan 8.370 nan 0.000 0.545 18 A N 4.034 126.867 122.820 0.022 0.000 3.293 18 A HA 0.296 4.616 4.320 0.000 0.000 0.282 18 A C 1.475 179.074 177.584 0.025 0.000 1.394 18 A CA 0.058 52.107 52.037 0.019 0.000 1.118 18 A CB -0.424 18.585 19.000 0.015 0.000 1.133 18 A HN 0.631 nan 8.150 nan 0.000 0.627 19 E N 0.119 120.336 120.200 0.028 0.000 2.197 19 E HA -0.238 4.112 4.350 0.000 0.000 0.205 19 E C 1.236 177.852 176.600 0.027 0.000 1.029 19 E CA 1.783 58.201 56.400 0.031 0.000 0.828 19 E CB -0.312 29.407 29.700 0.031 0.000 0.737 19 E HN 0.452 nan 8.360 nan 0.000 0.464 20 G N 0.802 109.615 108.800 0.022 0.000 3.434 20 G HA2 0.053 4.013 3.960 0.000 0.000 0.258 20 G HA3 0.053 4.013 3.960 0.000 0.000 0.258 20 G C 0.006 174.916 174.900 0.017 0.000 1.128 20 G CA -0.502 44.609 45.100 0.019 0.000 0.792 20 G HN 0.110 nan 8.290 nan 0.000 0.539 21 K N 0.452 120.863 120.400 0.019 0.000 2.123 21 K HA 0.393 4.713 4.320 0.000 0.000 0.248 21 K C -0.242 176.370 176.600 0.020 0.000 0.969 21 K CA -0.522 55.775 56.287 0.017 0.000 0.882 21 K CB 0.883 33.392 32.500 0.015 0.000 1.080 21 K HN -0.033 nan 8.250 nan 0.000 0.441 22 T N 3.583 118.147 114.554 0.018 0.000 2.765 22 T HA 0.026 4.376 4.350 0.000 0.000 0.284 22 T C 0.269 174.984 174.700 0.027 0.000 0.946 22 T CA -0.038 62.074 62.100 0.020 0.000 1.185 22 T CB -0.327 68.550 68.868 0.016 0.000 0.887 22 T HN 0.469 nan 8.240 nan 0.000 0.532 23 L N 3.567 124.811 121.223 0.035 0.000 2.499 23 L HA 0.441 4.781 4.340 0.000 0.000 0.273 23 L C 1.137 178.034 176.870 0.046 0.000 1.195 23 L CA 1.169 56.036 54.840 0.045 0.000 0.882 23 L CB -0.181 41.914 42.059 0.060 0.000 1.133 23 L HN 0.820 nan 8.230 nan 0.000 0.483 24 G N 3.803 112.630 108.800 0.046 0.000 2.850 24 G HA2 -0.278 3.682 3.960 0.000 0.000 0.207 24 G HA3 -0.278 3.682 3.960 0.000 0.000 0.207 24 G C 1.147 176.065 174.900 0.029 0.000 1.302 24 G CA 0.261 45.388 45.100 0.045 0.000 0.832 24 G HN 0.671 nan 8.290 nan 0.000 0.543 25 R N 0.318 120.832 120.500 0.023 0.000 2.148 25 R HA 0.145 4.485 4.340 0.000 0.000 0.227 25 R C 2.598 178.905 176.300 0.011 0.000 1.103 25 R CA 1.557 57.666 56.100 0.013 0.000 0.983 25 R CB -0.232 30.075 30.300 0.011 0.000 0.874 25 R HN 0.517 nan 8.270 nan 0.000 0.451 26 L N 0.373 121.606 121.223 0.016 0.000 2.127 26 L HA 0.119 4.459 4.340 0.000 0.000 0.203 26 L C 2.240 179.118 176.870 0.013 0.000 1.080 26 L CA 1.583 56.431 54.840 0.013 0.000 0.768 26 L CB -0.505 41.565 42.059 0.018 0.000 0.924 26 L HN 0.030 nan 8.230 nan 0.000 0.444 27 A N -0.984 121.850 122.820 0.023 0.000 1.908 27 A HA -0.218 4.102 4.320 0.000 0.000 0.218 27 A C 2.299 179.892 177.584 0.015 0.000 1.181 27 A CA 2.334 54.386 52.037 0.026 0.000 0.627 27 A CB -1.386 17.640 19.000 0.044 0.000 0.818 27 A HN 0.501 nan 8.150 nan 0.000 0.445 28 T N -0.127 114.434 114.554 0.012 0.000 2.624 28 T HA -0.222 4.128 4.350 0.000 0.000 0.268 28 T C 1.947 176.642 174.700 -0.007 0.000 1.041 28 T CA 2.141 64.242 62.100 0.002 0.000 1.159 28 T CB -0.278 68.590 68.868 -0.001 0.000 0.863 28 T HN 0.620 nan 8.240 nan 0.000 0.434 29 K N 0.356 120.751 120.400 -0.008 0.000 2.001 29 K HA 0.046 4.366 4.320 0.000 0.000 0.208 29 K C 2.254 178.845 176.600 -0.015 0.000 1.048 29 K CA 1.280 57.559 56.287 -0.014 0.000 0.932 29 K CB -0.384 32.107 32.500 -0.016 0.000 0.715 29 K HN 0.349 nan 8.250 nan 0.000 0.437 30 I N 1.485 122.047 120.570 -0.013 0.000 2.300 30 I HA -0.332 3.838 4.170 0.000 0.000 0.252 30 I C 2.522 178.627 176.117 -0.019 0.000 1.119 30 I CA 1.132 62.420 61.300 -0.020 0.000 1.384 30 I CB -0.522 37.467 38.000 -0.018 0.000 1.062 30 I HN 0.202 nan 8.210 nan 0.000 0.426 31 A N 1.165 123.980 122.820 -0.009 0.000 1.840 31 A HA -0.176 4.144 4.320 0.000 0.000 0.214 31 A C 2.414 179.992 177.584 -0.010 0.000 1.198 31 A CA 2.193 54.226 52.037 -0.007 0.000 0.608 31 A CB -1.263 17.736 19.000 -0.002 0.000 0.839 31 A HN 0.461 nan 8.150 nan 0.000 0.443 32 T N -1.104 113.439 114.554 -0.019 0.000 2.946 32 T HA -0.107 4.243 4.350 0.000 0.000 0.271 32 T C 1.520 176.250 174.700 0.049 0.000 1.104 32 T CA 1.449 63.529 62.100 -0.033 0.000 1.114 32 T CB -0.241 68.601 68.868 -0.044 0.000 0.867 32 T HN 0.115 nan 8.240 nan 0.000 0.513 33 L N -0.225 121.037 121.223 0.066 0.000 2.102 33 L HA 0.236 4.576 4.340 0.000 0.000 0.202 33 L C 2.261 179.194 176.870 0.104 0.000 1.076 33 L CA 0.846 55.768 54.840 0.137 0.000 0.761 33 L CB -0.822 41.241 42.059 0.006 0.000 0.921 33 L HN 0.156 nan 8.230 nan 0.000 0.444 34 L N -0.114 121.116 121.223 0.010 0.000 2.013 34 L HA -0.172 4.168 4.340 0.000 0.000 0.212 34 L C 1.070 177.940 176.870 0.001 0.000 1.073 34 L CA 1.438 56.253 54.840 -0.042 0.000 0.753 34 L CB -1.044 40.977 42.059 -0.064 0.000 0.890 34 L HN 0.261 nan 8.230 nan 0.000 0.432 35 R N -0.230 120.294 120.500 0.040 0.000 2.265 35 R HA 0.346 4.686 4.340 0.000 0.000 0.314 35 R C 0.656 177.013 176.300 0.096 0.000 1.053 35 R CA 0.088 56.266 56.100 0.131 0.000 0.931 35 R CB 0.108 30.493 30.300 0.142 0.000 1.024 35 R HN 0.191 nan 8.270 nan 0.000 0.457 36 G N 2.554 111.453 108.800 0.165 0.000 2.789 36 G HA2 -0.089 3.871 3.960 0.000 0.000 0.281 36 G HA3 -0.089 3.871 3.960 0.000 0.000 0.281 36 G C 0.460 175.303 174.900 -0.096 0.000 0.708 36 G CA -0.065 44.993 45.100 -0.071 0.000 2.067 36 G HN 0.605 nan 8.290 nan 0.000 0.554 37 K N 0.174 120.363 120.400 -0.352 0.000 2.358 37 K HA 0.093 4.413 4.320 0.000 0.000 0.200 37 K C 1.756 178.166 176.600 -0.318 0.000 1.030 37 K CA -0.151 55.819 56.287 -0.530 0.000 1.097 37 K CB 0.185 32.264 32.500 -0.702 0.000 0.862 37 K HN 0.741 nan 8.250 nan 0.000 0.534 38 H N -0.636 118.378 119.070 -0.092 0.000 2.520 38 H HA 0.081 4.637 4.556 0.000 0.000 0.279 38 H C -0.001 175.315 175.328 -0.019 0.000 0.990 38 H CA -0.216 55.796 56.048 -0.060 0.000 1.288 38 H CB 0.012 29.753 29.762 -0.037 0.000 1.446 38 H HN -0.043 nan 8.280 nan 0.000 0.538 39 R N 2.458 122.783 120.500 -0.290 0.000 2.404 39 R HA 0.280 4.620 4.340 0.000 0.000 0.291 39 R C -2.001 174.292 176.300 -0.013 0.000 1.025 39 R CA -1.743 54.321 56.100 -0.059 0.000 0.991 39 R CB 0.354 30.620 30.300 -0.057 0.000 1.053 39 R HN -0.059 nan 8.270 nan 0.000 0.479 40 P HA -0.141 nan 4.420 nan 0.000 0.229 40 P C -0.536 176.808 177.300 0.073 0.000 1.150 40 P CA 0.892 64.019 63.100 0.045 0.000 0.765 40 P CB 0.180 31.902 31.700 0.036 0.000 0.783 41 D N -1.360 119.084 120.400 0.074 0.000 2.348 41 D HA -0.093 4.547 4.640 0.000 0.000 0.216 41 D C 0.697 177.054 176.300 0.095 0.000 0.970 41 D CA -0.039 54.002 54.000 0.068 0.000 0.889 41 D CB -0.664 40.164 40.800 0.047 0.000 0.912 41 D HN 0.305 nan 8.370 nan 0.000 0.524 42 W N 2.482 123.731 121.300 -0.086 0.000 2.394 42 W HA -0.218 4.442 4.660 0.000 0.000 0.349 42 W C -0.977 175.501 176.519 -0.067 0.000 0.751 42 W CA 0.626 57.917 57.345 -0.090 0.000 0.737 42 W CB 0.015 29.417 29.460 -0.096 0.000 0.953 42 W HN -0.093 nan 8.180 nan 0.000 0.555 43 T N 7.776 121.845 114.554 -0.809 0.000 2.963 43 T HA 0.141 4.491 4.350 0.000 0.000 0.328 43 T C -0.996 172.960 174.700 -1.240 0.000 1.048 43 T CA -1.049 60.557 62.100 -0.822 0.000 1.033 43 T CB 1.696 70.341 68.868 -0.372 0.000 1.010 43 T HN 0.299 nan 8.240 nan 0.000 0.469 44 P HA -0.152 nan 4.420 nan 0.000 0.219 44 P C 0.623 177.673 177.300 -0.417 0.000 1.146 44 P CA 1.260 63.814 63.100 -0.910 0.000 0.808 44 P CB 0.057 31.501 31.700 -0.428 0.000 0.779 45 N N -1.351 117.145 118.700 -0.339 0.000 2.251 45 N HA 0.120 4.860 4.740 0.000 0.000 0.217 45 N C 0.979 176.393 175.510 -0.159 0.000 1.124 45 N CA -0.339 52.597 53.050 -0.189 0.000 0.843 45 N CB 0.508 38.912 38.487 -0.139 0.000 1.024 45 N HN -0.058 nan 8.380 nan 0.000 0.501 46 V N -0.892 118.904 119.914 -0.195 0.000 3.408 46 V HA 0.538 4.658 4.120 0.000 0.000 0.263 46 V C -0.098 175.942 176.094 -0.090 0.000 1.503 46 V CA 0.469 62.694 62.300 -0.125 0.000 1.046 46 V CB 0.003 31.755 31.823 -0.119 0.000 0.851 46 V HN 0.398 nan 8.190 nan 0.000 0.435 47 A N 1.703 124.463 122.820 -0.099 0.000 2.451 47 A HA -0.102 4.218 4.320 0.000 0.000 0.273 47 A C -0.130 177.436 177.584 -0.030 0.000 1.384 47 A CA 1.043 53.047 52.037 -0.054 0.000 0.719 47 A CB -2.069 16.897 19.000 -0.056 0.000 1.146 47 A HN 1.347 nan 8.150 nan 0.000 0.353 48 M N -0.207 119.388 119.600 -0.009 0.000 3.200 48 M HA 0.606 5.086 4.480 0.000 0.000 0.335 48 M C 0.380 176.708 176.300 0.046 0.000 1.446 48 M CA -0.008 55.306 55.300 0.023 0.000 0.691 48 M CB 0.283 32.890 32.600 0.012 0.000 1.409 48 M HN 1.357 nan 8.290 nan 0.000 0.488 49 G N -0.979 107.841 108.800 0.035 0.000 2.667 49 G HA2 0.627 4.587 3.960 0.000 0.000 0.310 49 G HA3 0.627 4.587 3.960 0.000 0.000 0.310 49 G C -0.902 174.040 174.900 0.070 0.000 1.259 49 G CA -0.685 44.450 45.100 0.059 0.000 1.019 49 G HN 0.339 nan 8.290 nan 0.000 0.496 50 D N -0.866 119.617 120.400 0.138 0.000 2.354 50 D HA 0.077 4.718 4.640 0.000 0.000 0.238 50 D C -0.807 175.440 176.300 -0.089 0.000 1.250 50 D CA 0.742 54.793 54.000 0.085 0.000 0.911 50 D CB 0.859 41.699 40.800 0.067 0.000 1.163 50 D HN 0.008 nan 8.370 nan 0.000 0.456 51 F N 0.698 120.403 119.950 -0.408 0.000 2.307 51 F HA 0.167 4.694 4.527 0.000 0.000 0.369 51 F C 0.019 175.507 175.800 -0.520 0.000 1.076 51 F CA -0.636 56.919 58.000 -0.743 0.000 1.149 51 F CB 0.839 38.743 39.000 -1.826 0.000 1.410 51 F HN -0.124 nan 8.300 nan 0.000 0.481 52 V N 4.349 124.136 119.914 -0.213 0.000 2.508 52 V HA 0.187 4.307 4.120 0.000 0.000 0.281 52 V C 0.019 176.073 176.094 -0.066 0.000 1.041 52 V CA -0.382 61.854 62.300 -0.106 0.000 1.016 52 V CB 1.151 32.917 31.823 -0.094 0.000 0.984 52 V HN 0.271 nan 8.190 nan 0.000 0.478 53 V N 6.156 126.092 119.914 0.037 0.000 2.325 53 V HA 0.286 4.406 4.120 0.000 0.000 0.280 53 V C -0.072 176.092 176.094 0.116 0.000 1.016 53 V CA -0.549 61.840 62.300 0.149 0.000 0.818 53 V CB 1.613 33.596 31.823 0.268 0.000 1.019 53 V HN 0.601 nan 8.190 nan 0.000 0.434 54 V N 5.963 125.951 119.914 0.123 0.000 2.408 54 V HA 0.305 4.425 4.120 0.000 0.000 0.267 54 V C 0.314 176.520 176.094 0.186 0.000 1.047 54 V CA -0.113 62.248 62.300 0.102 0.000 0.937 54 V CB 1.678 33.537 31.823 0.059 0.000 0.999 54 V HN 0.592 nan 8.190 nan 0.000 0.472 55 V N 5.851 125.844 119.914 0.133 0.000 2.863 55 V HA 0.391 4.511 4.120 0.000 0.000 0.307 55 V C 0.856 177.027 176.094 0.129 0.000 1.061 55 V CA -0.340 62.055 62.300 0.159 0.000 1.024 55 V CB 1.305 33.185 31.823 0.095 0.000 1.049 55 V HN 1.134 nan 8.190 nan 0.000 0.471 56 N N 2.630 121.412 118.700 0.137 0.000 2.607 56 N HA -0.190 4.550 4.740 0.000 0.000 0.285 56 N C 0.231 175.795 175.510 0.090 0.000 1.151 56 N CA 0.272 53.383 53.050 0.102 0.000 0.749 56 N CB -0.235 38.296 38.487 0.073 0.000 0.923 56 N HN 0.954 nan 8.380 nan 0.000 0.552 57 A N 2.941 125.821 122.820 0.100 0.000 2.790 57 A HA 0.248 4.568 4.320 0.000 0.000 0.225 57 A C 0.679 178.302 177.584 0.065 0.000 1.904 57 A CA 0.946 53.030 52.037 0.078 0.000 0.878 57 A CB -0.146 18.899 19.000 0.076 0.000 1.774 57 A HN 0.911 nan 8.150 nan 0.000 0.714 58 D N -2.637 117.799 120.400 0.060 0.000 4.393 58 D HA -0.308 4.332 4.640 0.000 0.000 0.300 58 D C 0.030 176.358 176.300 0.046 0.000 2.390 58 D CA 1.300 55.332 54.000 0.053 0.000 1.054 58 D CB -0.487 40.343 40.800 0.049 0.000 1.107 58 D HN 0.764 nan 8.370 nan 0.000 1.279 59 K N -1.984 118.440 120.400 0.039 0.000 3.870 59 K HA -0.256 4.064 4.320 0.000 0.000 0.370 59 K C 0.755 177.375 176.600 0.033 0.000 0.607 59 K CA 1.791 58.098 56.287 0.033 0.000 1.617 59 K CB -2.369 30.150 32.500 0.033 0.000 1.221 59 K HN 0.739 nan 8.250 nan 0.000 0.485 60 I N 3.637 124.230 120.570 0.038 0.000 3.252 60 I HA -0.208 3.962 4.170 0.000 0.000 0.331 60 I C 1.153 177.290 176.117 0.034 0.000 1.237 60 I CA 0.358 61.681 61.300 0.038 0.000 1.436 60 I CB -0.142 37.886 38.000 0.047 0.000 1.338 60 I HN 0.025 nan 8.210 nan 0.000 0.512 61 R N 4.950 125.467 120.500 0.027 0.000 2.863 61 R HA 0.493 4.833 4.340 0.000 0.000 0.273 61 R C -0.276 176.038 176.300 0.024 0.000 1.057 61 R CA -0.597 55.516 56.100 0.022 0.000 1.191 61 R CB 0.689 31.000 30.300 0.017 0.000 1.104 61 R HN 0.569 nan 8.270 nan 0.000 0.519 62 V N 0.852 120.777 119.914 0.018 0.000 2.697 62 V HA 0.224 4.345 4.120 0.000 0.000 0.296 62 V C -0.008 176.090 176.094 0.007 0.000 1.140 62 V CA -0.393 61.916 62.300 0.015 0.000 0.921 62 V CB 1.804 33.637 31.823 0.016 0.000 1.036 62 V HN 1.008 nan 8.190 nan 0.000 0.438 63 T N 3.825 118.382 114.554 0.006 0.000 2.667 63 T HA 0.615 4.965 4.350 0.000 0.000 0.305 63 T C 1.187 175.885 174.700 -0.004 0.000 1.022 63 T CA 0.646 62.747 62.100 0.002 0.000 0.995 63 T CB 0.651 69.520 68.868 0.002 0.000 1.026 63 T HN 2.494 nan 8.240 nan 0.000 0.527 64 G N 1.004 109.801 108.800 -0.005 0.000 2.566 64 G HA2 -0.298 3.662 3.960 0.000 0.000 0.308 64 G HA3 -0.298 3.662 3.960 0.000 0.000 0.308 64 G C -0.095 174.799 174.900 -0.011 0.000 1.317 64 G CA 0.533 45.629 45.100 -0.008 0.000 0.930 64 G HN 1.324 nan 8.290 nan 0.000 0.547 65 K N -0.287 120.104 120.400 -0.016 0.000 3.016 65 K HA 0.481 4.801 4.320 0.000 0.000 0.226 65 K C 0.614 177.196 176.600 -0.029 0.000 1.245 65 K CA -0.314 55.962 56.287 -0.019 0.000 1.174 65 K CB 0.747 33.237 32.500 -0.017 0.000 1.572 65 K HN 0.423 nan 8.250 nan 0.000 0.462 66 K N 1.112 121.493 120.400 -0.032 0.000 2.611 66 K HA 0.108 4.428 4.320 0.000 0.000 0.193 66 K C -0.103 176.460 176.600 -0.062 0.000 1.026 66 K CA 0.278 56.535 56.287 -0.051 0.000 1.063 66 K CB -0.154 32.319 32.500 -0.044 0.000 0.839 66 K HN 0.396 nan 8.250 nan 0.000 0.505 67 L N 0.492 121.689 121.223 -0.043 0.000 2.334 67 L HA 0.211 4.551 4.340 0.000 0.000 0.273 67 L C 0.588 177.434 176.870 -0.041 0.000 1.013 67 L CA -0.606 54.211 54.840 -0.040 0.000 0.816 67 L CB 1.507 43.555 42.059 -0.019 0.000 1.278 67 L HN 0.137 nan 8.230 nan 0.000 0.431 68 E N 0.549 120.723 120.200 -0.043 0.000 3.799 68 E HA -0.266 4.084 4.350 0.000 0.000 0.320 68 E C 0.683 177.255 176.600 -0.047 0.000 0.760 68 E CA 1.610 57.988 56.400 -0.037 0.000 1.153 68 E CB -0.546 29.139 29.700 -0.024 0.000 1.589 68 E HN 0.803 nan 8.360 nan 0.000 0.448 69 Q N -0.573 119.188 119.800 -0.065 0.000 2.445 69 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 69 Q C 0.776 176.713 176.000 -0.105 0.000 0.806 69 Q CA -0.153 55.609 55.803 -0.070 0.000 0.987 69 Q CB 0.852 29.559 28.738 -0.053 0.000 1.248 69 Q HN -0.012 nan 8.270 nan 0.000 0.542 70 K N 2.281 122.592 120.400 -0.149 0.000 2.310 70 K HA 0.274 4.594 4.320 0.000 0.000 0.290 70 K C -0.873 175.517 176.600 -0.350 0.000 1.077 70 K CA 0.020 56.165 56.287 -0.237 0.000 0.922 70 K CB 0.189 32.525 32.500 -0.274 0.000 1.057 70 K HN 0.060 nan 8.250 nan 0.000 0.479 71 I N 5.295 125.688 120.570 -0.295 0.000 2.377 71 I HA 0.207 4.377 4.170 0.000 0.000 0.293 71 I C -0.414 175.529 176.117 -0.291 0.000 0.987 71 I CA -1.008 60.135 61.300 -0.261 0.000 1.185 71 I CB 0.908 38.841 38.000 -0.111 0.000 1.341 71 I HN 0.517 nan 8.210 nan 0.000 0.455 72 Y N 3.621 123.888 120.300 -0.055 0.000 2.320 72 Y HA 0.364 4.914 4.550 0.000 0.000 0.324 72 Y C 0.682 176.569 175.900 -0.022 0.000 1.190 72 Y CA -0.430 57.621 58.100 -0.081 0.000 1.215 72 Y CB 1.777 40.162 38.460 -0.125 0.000 1.221 72 Y HN 0.440 nan 8.280 nan 0.000 0.486 73 T N 4.118 118.785 114.554 0.189 0.000 2.885 73 T HA 0.618 4.968 4.350 0.000 0.000 0.285 73 T C -0.664 174.118 174.700 0.138 0.000 1.019 73 T CA -0.963 61.219 62.100 0.136 0.000 1.010 73 T CB 1.148 70.083 68.868 0.112 0.000 1.022 73 T HN 0.500 nan 8.240 nan 0.000 0.466 74 R N 1.124 121.701 120.500 0.128 0.000 2.566 74 R HA 0.387 4.727 4.340 0.000 0.000 0.271 74 R C -2.039 174.362 176.300 0.168 0.000 1.071 74 R CA -0.879 55.295 56.100 0.124 0.000 0.915 74 R CB 2.183 32.528 30.300 0.075 0.000 1.228 74 R HN 0.688 nan 8.270 nan 0.000 0.449 75 Y N 1.876 122.200 120.300 0.039 0.000 2.326 75 Y HA 0.343 4.893 4.550 0.000 0.000 0.329 75 Y C -0.689 175.246 175.900 0.059 0.000 0.973 75 Y CA -0.595 57.532 58.100 0.046 0.000 1.162 75 Y CB 1.553 40.036 38.460 0.039 0.000 1.147 75 Y HN 0.654 nan 8.280 nan 0.000 0.456 76 S N 2.553 117.956 115.700 -0.495 0.000 2.586 76 S HA 0.365 4.835 4.470 0.000 0.000 0.274 76 S C 1.215 175.387 174.600 -0.714 0.000 1.281 76 S CA -0.302 57.694 58.200 -0.340 0.000 1.035 76 S CB 1.570 64.688 63.200 -0.136 0.000 0.962 76 S HN 1.103 nan 8.310 nan 0.000 0.512 77 G N 0.483 109.099 108.800 -0.307 0.000 2.615 77 G HA2 -0.025 3.935 3.960 0.000 0.000 0.213 77 G HA3 -0.025 3.935 3.960 0.000 0.000 0.213 77 G C -0.135 174.596 174.900 -0.281 0.000 1.135 77 G CA 0.516 45.449 45.100 -0.280 0.000 0.772 77 G HN 0.664 nan 8.290 nan 0.000 0.542 78 Y N 0.087 120.199 120.300 -0.314 0.000 2.326 78 Y HA 0.396 4.946 4.550 0.000 0.000 0.324 78 Y C -1.815 174.038 175.900 -0.078 0.000 1.291 78 Y CA -2.711 55.303 58.100 -0.144 0.000 1.348 78 Y CB 0.386 38.773 38.460 -0.122 0.000 1.294 78 Y HN -0.129 nan 8.280 nan 0.000 0.525 79 P HA 0.151 nan 4.420 nan 0.000 0.271 79 P C 0.278 177.651 177.300 0.121 0.000 1.220 79 P CA 0.835 64.013 63.100 0.129 0.000 0.768 79 P CB 0.542 32.298 31.700 0.093 0.000 0.848 80 G N 2.882 111.764 108.800 0.137 0.000 2.225 80 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 80 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 80 G C 0.880 175.837 174.900 0.095 0.000 1.024 80 G CA 0.107 45.273 45.100 0.109 0.000 0.784 80 G HN 0.812 nan 8.290 nan 0.000 0.507 81 G N -0.797 108.063 108.800 0.100 0.000 3.379 81 G HA2 0.427 4.387 3.960 0.000 0.000 0.253 81 G HA3 0.427 4.387 3.960 0.000 0.000 0.253 81 G C 0.419 175.352 174.900 0.056 0.000 1.262 81 G CA 0.193 45.283 45.100 -0.015 0.000 0.959 81 G HN 0.916 nan 8.290 nan 0.000 0.524 82 L N 0.808 122.142 121.223 0.185 0.000 2.260 82 L HA 0.460 4.800 4.340 0.000 0.000 0.289 82 L C -0.260 176.676 176.870 0.110 0.000 1.057 82 L CA -0.690 54.277 54.840 0.212 0.000 0.811 82 L CB 0.675 42.852 42.059 0.197 0.000 1.184 82 L HN -0.196 nan 8.230 nan 0.000 0.429 83 K N 5.318 125.775 120.400 0.096 0.000 2.185 83 K HA 0.416 4.736 4.320 0.000 0.000 0.269 83 K C -0.859 175.784 176.600 0.073 0.000 0.987 83 K CA -0.568 55.758 56.287 0.066 0.000 0.865 83 K CB 1.555 34.086 32.500 0.050 0.000 1.090 83 K HN 0.559 nan 8.250 nan 0.000 0.450 84 K N 3.757 124.191 120.400 0.056 0.000 2.450 84 K HA 0.482 4.802 4.320 0.000 0.000 0.257 84 K C -0.452 176.174 176.600 0.044 0.000 0.953 84 K CA -0.371 55.945 56.287 0.048 0.000 0.844 84 K CB 1.284 33.802 32.500 0.029 0.000 1.103 84 K HN 0.419 nan 8.250 nan 0.000 0.429 85 I N 4.443 125.050 120.570 0.061 0.000 2.436 85 I HA 0.357 4.527 4.170 0.000 0.000 0.289 85 I C -2.226 173.905 176.117 0.023 0.000 1.010 85 I CA -2.592 58.747 61.300 0.065 0.000 1.098 85 I CB 1.892 39.963 38.000 0.118 0.000 1.266 85 I HN 0.363 nan 8.210 nan 0.000 0.434 86 P HA 0.118 nan 4.420 nan 0.000 0.274 86 P C 0.842 178.108 177.300 -0.057 0.000 1.237 86 P CA -0.424 62.632 63.100 -0.073 0.000 0.793 86 P CB 1.854 33.527 31.700 -0.045 0.000 0.977 87 L N 1.373 122.511 121.223 -0.142 0.000 2.013 87 L HA -0.241 4.099 4.340 0.000 0.000 0.212 87 L C 2.485 179.373 176.870 0.030 0.000 1.073 87 L CA 1.915 56.724 54.840 -0.053 0.000 0.753 87 L CB -0.500 41.502 42.059 -0.095 0.000 0.890 87 L HN 0.456 nan 8.230 nan 0.000 0.432 88 E N -0.319 119.883 120.200 0.002 0.000 2.108 88 E HA -0.296 4.054 4.350 0.000 0.000 0.203 88 E C 2.077 178.695 176.600 0.031 0.000 1.022 88 E CA 1.413 57.822 56.400 0.015 0.000 0.823 88 E CB -0.162 29.539 29.700 0.002 0.000 0.744 88 E HN 0.416 nan 8.360 nan 0.000 0.456 89 K N 0.097 120.519 120.400 0.036 0.000 2.147 89 K HA -0.078 4.242 4.320 0.000 0.000 0.205 89 K C 2.067 178.712 176.600 0.075 0.000 1.049 89 K CA 0.836 57.152 56.287 0.048 0.000 0.936 89 K CB -0.210 32.321 32.500 0.051 0.000 0.722 89 K HN 0.190 nan 8.250 nan 0.000 0.446 90 M N 0.625 120.295 119.600 0.116 0.000 2.077 90 M HA -0.084 4.396 4.480 0.000 0.000 0.261 90 M C 2.350 178.711 176.300 0.102 0.000 1.070 90 M CA 1.379 56.767 55.300 0.146 0.000 1.125 90 M CB -0.879 31.858 32.600 0.228 0.000 1.339 90 M HN 0.056 nan 8.290 nan 0.000 0.409 91 L N -0.306 120.969 121.223 0.087 0.000 2.017 91 L HA -0.183 4.157 4.340 0.000 0.000 0.208 91 L C 2.652 179.541 176.870 0.032 0.000 1.073 91 L CA 1.313 56.189 54.840 0.060 0.000 0.745 91 L CB -1.152 40.938 42.059 0.053 0.000 0.894 91 L HN 0.278 nan 8.230 nan 0.000 0.432 92 A N -1.506 121.328 122.820 0.023 0.000 2.042 92 A HA -0.185 4.135 4.320 0.000 0.000 0.222 92 A C 1.302 178.865 177.584 -0.034 0.000 1.167 92 A CA 2.112 54.150 52.037 0.000 0.000 0.649 92 A CB -0.424 18.578 19.000 0.004 0.000 0.809 92 A HN 0.436 nan 8.150 nan 0.000 0.457 93 T N -1.997 112.531 114.554 -0.044 0.000 3.578 93 T HA 0.458 4.808 4.350 0.000 0.000 0.343 93 T C -0.915 173.697 174.700 -0.146 0.000 1.126 93 T CA -0.309 61.683 62.100 -0.181 0.000 1.092 93 T CB 0.111 68.842 68.868 -0.229 0.000 1.160 93 T HN 0.501 nan 8.240 nan 0.000 0.469 94 H N 2.907 121.993 119.070 0.028 0.000 2.944 94 H HA -0.086 4.470 4.556 0.000 0.000 0.313 94 H C -2.249 173.094 175.328 0.025 0.000 1.293 94 H CA 0.866 56.928 56.048 0.023 0.000 1.173 94 H CB -1.326 28.447 29.762 0.018 0.000 1.420 94 H HN 0.563 nan 8.280 nan 0.000 0.432 95 P HA -0.173 nan 4.420 nan 0.000 0.216 95 P C 1.549 178.894 177.300 0.075 0.000 1.153 95 P CA 1.736 64.884 63.100 0.080 0.000 0.848 95 P CB 0.247 31.982 31.700 0.058 0.000 0.787 96 E N 1.099 121.341 120.200 0.071 0.000 2.331 96 E HA -0.218 4.132 4.350 0.000 0.000 0.199 96 E C 2.090 178.714 176.600 0.041 0.000 1.008 96 E CA 0.898 57.325 56.400 0.045 0.000 0.843 96 E CB -0.940 28.768 29.700 0.014 0.000 0.761 96 E HN 0.274 nan 8.360 nan 0.000 0.507 97 R N 0.926 121.459 120.500 0.054 0.000 2.062 97 R HA -0.071 4.269 4.340 0.000 0.000 0.231 97 R C 2.494 178.798 176.300 0.007 0.000 1.136 97 R CA 1.445 57.564 56.100 0.032 0.000 0.948 97 R CB -0.247 30.061 30.300 0.015 0.000 0.845 97 R HN 0.073 nan 8.270 nan 0.000 0.430 98 V N 1.744 121.658 119.914 0.000 0.000 2.250 98 V HA -0.345 3.775 4.120 0.000 0.000 0.253 98 V C 2.376 178.499 176.094 0.050 0.000 1.065 98 V CA 1.995 64.297 62.300 0.003 0.000 1.039 98 V CB -0.673 31.210 31.823 0.099 0.000 0.647 98 V HN 0.436 nan 8.190 nan 0.000 0.446 99 L N -0.320 120.941 121.223 0.064 0.000 2.072 99 L HA -0.110 4.230 4.340 0.000 0.000 0.205 99 L C 2.517 179.441 176.870 0.091 0.000 1.079 99 L CA 1.926 56.809 54.840 0.072 0.000 0.752 99 L CB -0.936 41.155 42.059 0.053 0.000 0.906 99 L HN 0.481 nan 8.230 nan 0.000 0.436 100 E N -0.878 119.380 120.200 0.097 0.000 2.033 100 E HA -0.313 4.037 4.350 0.000 0.000 0.199 100 E C 2.112 178.843 176.600 0.219 0.000 1.011 100 E CA 1.514 58.025 56.400 0.185 0.000 0.815 100 E CB -0.315 29.510 29.700 0.208 0.000 0.755 100 E HN 0.505 nan 8.360 nan 0.000 0.451 101 H N 0.349 119.418 119.070 -0.000 0.000 2.426 101 H HA -0.105 4.451 4.556 0.000 0.000 0.298 101 H C 1.799 177.108 175.328 -0.032 0.000 1.107 101 H CA 1.732 57.725 56.048 -0.091 0.000 1.298 101 H CB 0.025 29.626 29.762 -0.269 0.000 1.377 101 H HN 0.188 nan 8.280 nan 0.000 0.519 102 A N 0.113 123.066 122.820 0.221 0.000 1.897 102 A HA -0.036 4.284 4.320 0.000 0.000 0.215 102 A C 2.918 180.564 177.584 0.105 0.000 1.181 102 A CA 1.269 53.415 52.037 0.183 0.000 0.620 102 A CB -0.677 18.412 19.000 0.148 0.000 0.821 102 A HN 0.284 nan 8.150 nan 0.000 0.443 103 V N 0.271 120.250 119.914 0.109 0.000 2.379 103 V HA -0.229 3.891 4.120 0.000 0.000 0.245 103 V C 2.487 178.646 176.094 0.109 0.000 1.044 103 V CA 2.210 64.570 62.300 0.100 0.000 1.036 103 V CB -0.634 31.248 31.823 0.099 0.000 0.664 103 V HN 0.647 nan 8.190 nan 0.000 0.453 104 K N 0.550 121.027 120.400 0.129 0.000 2.020 104 K HA -0.212 4.108 4.320 0.000 0.000 0.212 104 K C 2.053 178.593 176.600 -0.100 0.000 1.050 104 K CA 1.922 58.187 56.287 -0.036 0.000 0.929 104 K CB -0.715 31.543 32.500 -0.404 0.000 0.714 104 K HN 0.514 nan 8.250 nan 0.000 0.443 105 G N 0.305 109.031 108.800 -0.123 0.000 2.535 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 105 G C 1.080 175.966 174.900 -0.024 0.000 1.122 105 G CA 0.544 45.592 45.100 -0.088 0.000 0.769 105 G HN 0.310 nan 8.290 nan 0.000 0.549 106 M N 0.027 119.627 119.600 -0.000 0.000 2.405 106 M HA 0.407 4.887 4.480 0.000 0.000 0.292 106 M C -0.258 176.048 176.300 0.009 0.000 1.111 106 M CA 0.033 55.338 55.300 0.009 0.000 0.979 106 M CB 0.725 33.336 32.600 0.019 0.000 1.426 106 M HN -0.058 nan 8.290 nan 0.000 0.509 107 L N 0.255 121.483 121.223 0.008 0.000 2.334 107 L HA 0.564 4.904 4.340 0.000 0.000 0.272 107 L C -2.130 174.742 176.870 0.005 0.000 1.020 107 L CA -2.065 52.785 54.840 0.018 0.000 0.812 107 L CB 1.149 43.234 42.059 0.044 0.000 1.264 107 L HN -0.161 nan 8.230 nan 0.000 0.439 108 P HA 0.031 nan 4.420 nan 0.000 0.266 108 P C -0.215 177.081 177.300 -0.006 0.000 1.193 108 P CA 0.034 63.142 63.100 0.013 0.000 0.770 108 P CB 0.543 32.264 31.700 0.034 0.000 0.836 109 K N 1.279 121.672 120.400 -0.013 0.000 2.283 109 K HA -0.001 4.319 4.320 0.000 0.000 0.202 109 K C 1.526 178.111 176.600 -0.025 0.000 1.048 109 K CA 0.887 57.158 56.287 -0.026 0.000 0.948 109 K CB -0.404 32.082 32.500 -0.023 0.000 0.742 109 K HN 0.588 nan 8.250 nan 0.000 0.458 110 G N 1.562 110.353 108.800 -0.014 0.000 2.486 110 G HA2 0.015 3.975 3.960 0.000 0.000 0.272 110 G HA3 0.015 3.975 3.960 0.000 0.000 0.272 110 G C -1.776 173.114 174.900 -0.016 0.000 1.426 110 G CA -0.814 44.277 45.100 -0.015 0.000 1.058 110 G HN -0.087 nan 8.290 nan 0.000 0.531 111 P HA 0.009 nan 4.420 nan 0.000 0.222 111 P C 1.938 179.232 177.300 -0.011 0.000 1.153 111 P CA 0.052 63.144 63.100 -0.013 0.000 0.798 111 P CB 0.164 31.857 31.700 -0.013 0.000 0.796 112 L N -0.069 121.147 121.223 -0.012 0.000 2.044 112 L HA 0.119 4.459 4.340 0.000 0.000 0.205 112 L C 2.241 179.109 176.870 -0.003 0.000 1.075 112 L CA 2.148 56.980 54.840 -0.013 0.000 0.747 112 L CB -1.744 40.305 42.059 -0.017 0.000 0.903 112 L HN -0.050 nan 8.230 nan 0.000 0.435 113 G N -1.066 107.737 108.800 0.005 0.000 2.470 113 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 113 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 113 G C 1.851 176.766 174.900 0.026 0.000 1.121 113 G CA 0.747 45.856 45.100 0.016 0.000 0.766 113 G HN 0.365 nan 8.290 nan 0.000 0.553 114 R N -0.165 120.341 120.500 0.009 0.000 2.093 114 R HA 0.131 4.471 4.340 0.000 0.000 0.224 114 R C 2.551 178.883 176.300 0.054 0.000 1.101 114 R CA 0.745 56.855 56.100 0.017 0.000 0.979 114 R CB -0.164 30.129 30.300 -0.012 0.000 0.877 114 R HN 0.308 nan 8.270 nan 0.000 0.441 115 R N 0.348 120.858 120.500 0.016 0.000 2.090 115 R HA -0.011 4.329 4.340 0.000 0.000 0.228 115 R C 2.011 178.281 176.300 -0.049 0.000 1.110 115 R CA 0.909 57.003 56.100 -0.010 0.000 0.973 115 R CB -0.069 30.215 30.300 -0.026 0.000 0.869 115 R HN 0.222 nan 8.270 nan 0.000 0.440 116 L N -0.062 121.139 121.223 -0.037 0.000 2.141 116 L HA -0.134 4.206 4.340 0.000 0.000 0.209 116 L C 2.207 179.025 176.870 -0.086 0.000 1.094 116 L CA 0.849 55.635 54.840 -0.089 0.000 0.763 116 L CB -0.471 41.564 42.059 -0.040 0.000 0.908 116 L HN 0.206 nan 8.230 nan 0.000 0.437 117 F N 1.371 121.247 119.950 -0.123 0.000 2.269 117 F HA -0.198 4.329 4.527 0.000 0.000 0.301 117 F C 2.285 178.006 175.800 -0.133 0.000 1.082 117 F CA 1.465 59.395 58.000 -0.116 0.000 1.360 117 F CB -0.133 38.811 39.000 -0.093 0.000 1.041 117 F HN -0.098 nan 8.300 nan 0.000 0.512 118 K N -0.278 120.039 120.400 -0.139 0.000 2.288 118 K HA -0.034 4.286 4.320 0.000 0.000 0.201 118 K C 1.572 177.967 176.600 -0.341 0.000 1.048 118 K CA 0.533 56.700 56.287 -0.201 0.000 0.956 118 K CB -0.053 32.405 32.500 -0.069 0.000 0.746 118 K HN 0.114 nan 8.250 nan 0.000 0.461 119 R N 0.866 121.079 120.500 -0.479 0.000 2.328 119 R HA 0.078 4.418 4.340 0.000 0.000 0.200 119 R C 0.311 176.266 176.300 -0.576 0.000 0.983 119 R CA 0.194 55.820 56.100 -0.790 0.000 1.062 119 R CB -0.271 29.421 30.300 -1.014 0.000 0.956 119 R HN 0.116 nan 8.270 nan 0.000 0.479 120 L N 1.405 122.338 121.223 -0.484 0.000 2.287 120 L HA 0.434 4.774 4.340 0.000 0.000 0.287 120 L C -1.135 175.522 176.870 -0.355 0.000 1.022 120 L CA -0.535 54.055 54.840 -0.417 0.000 0.814 120 L CB 1.512 43.267 42.059 -0.508 0.000 1.217 120 L HN -0.206 nan 8.230 nan 0.000 0.420 121 K N 4.117 124.408 120.400 -0.181 0.000 2.507 121 K HA 0.541 4.861 4.320 0.000 0.000 0.253 121 K C -1.019 175.526 176.600 -0.092 0.000 0.969 121 K CA -0.286 55.955 56.287 -0.078 0.000 0.908 121 K CB 1.872 34.527 32.500 0.259 0.000 1.127 121 K HN 0.392 nan 8.250 nan 0.000 0.437 122 V N 4.787 124.505 119.914 -0.326 0.000 2.483 122 V HA 0.552 4.672 4.120 0.000 0.000 0.295 122 V C -0.895 174.909 176.094 -0.483 0.000 1.035 122 V CA -0.697 61.462 62.300 -0.234 0.000 0.896 122 V CB 0.816 32.566 31.823 -0.121 0.000 0.986 122 V HN 0.588 nan 8.190 nan 0.000 0.447 123 Y N 1.544 121.894 120.300 0.084 0.000 2.638 123 Y HA 0.806 5.356 4.550 0.000 0.000 0.339 123 Y C 0.123 176.064 175.900 0.068 0.000 1.084 123 Y CA -1.094 57.055 58.100 0.081 0.000 1.068 123 Y CB 2.087 40.605 38.460 0.096 0.000 1.294 123 Y HN 0.622 nan 8.280 nan 0.000 0.480 124 A N 0.188 123.149 122.820 0.235 0.000 2.332 124 A HA 0.779 5.099 4.320 0.000 0.000 0.300 124 A C 0.110 177.772 177.584 0.129 0.000 1.153 124 A CA 0.316 52.439 52.037 0.144 0.000 0.764 124 A CB 0.370 19.431 19.000 0.101 0.000 1.174 124 A HN 1.056 nan 8.150 nan 0.000 0.467 125 G N 2.478 111.341 108.800 0.105 0.000 3.311 125 G HA2 0.416 4.376 3.960 0.000 0.000 0.130 125 G HA3 0.416 4.376 3.960 0.000 0.000 0.130 125 G C -1.733 173.200 174.900 0.054 0.000 1.323 125 G CA 0.525 45.669 45.100 0.073 0.000 1.262 125 G HN 0.605 nan 8.290 nan 0.000 0.678 126 P HA 0.223 nan 4.420 nan 0.000 0.317 126 P C -0.964 176.365 177.300 0.049 0.000 1.427 126 P CA 1.081 64.226 63.100 0.075 0.000 0.820 126 P CB -0.103 31.643 31.700 0.076 0.000 1.894 127 D N -2.102 118.326 120.400 0.047 0.000 4.370 127 D HA -0.076 4.564 4.640 0.000 0.000 0.238 127 D C -0.393 175.769 176.300 -0.230 0.000 1.104 127 D CA 0.395 54.348 54.000 -0.078 0.000 1.101 127 D CB -1.972 38.772 40.800 -0.094 0.000 0.749 127 D HN 0.548 nan 8.370 nan 0.000 0.351 128 H N 1.308 120.186 119.070 -0.322 0.000 2.581 128 H HA 0.400 4.956 4.556 0.000 0.000 0.308 128 H C -1.906 173.093 175.328 -0.547 0.000 1.040 128 H CA -2.289 53.389 56.048 -0.617 0.000 1.231 128 H CB 1.039 30.666 29.762 -0.226 0.000 1.396 128 H HN 0.074 nan 8.280 nan 0.000 0.467 129 P HA -0.222 nan 4.420 nan 0.000 0.220 129 P C -0.458 176.537 177.300 -0.508 0.000 1.142 129 P CA 1.248 63.989 63.100 -0.599 0.000 0.801 129 P CB -0.121 31.288 31.700 -0.485 0.000 0.764 130 H N -0.328 118.669 119.070 -0.122 0.000 2.527 130 H HA 0.390 4.946 4.556 0.000 0.000 0.321 130 H C 0.755 175.989 175.328 -0.156 0.000 1.087 130 H CA -0.581 55.401 56.048 -0.109 0.000 1.337 130 H CB 0.408 30.123 29.762 -0.077 0.000 1.440 130 H HN -0.125 nan 8.280 nan 0.000 0.490 131 Q N 2.346 122.087 119.800 -0.098 0.000 2.404 131 Q HA 0.322 4.662 4.340 0.000 0.000 0.368 131 Q C 0.141 176.029 176.000 -0.186 0.000 0.939 131 Q CA -0.273 55.459 55.803 -0.119 0.000 1.099 131 Q CB 0.986 29.651 28.738 -0.122 0.000 1.284 131 Q HN 0.799 nan 8.270 nan 0.000 0.421 132 A N 0.713 123.332 122.820 -0.334 0.000 2.833 132 A HA 0.315 4.635 4.320 0.000 0.000 0.293 132 A C 0.496 177.799 177.584 -0.470 0.000 1.338 132 A CA 0.110 51.826 52.037 -0.536 0.000 0.959 132 A CB 0.025 18.391 19.000 -1.057 0.000 1.094 132 A HN 0.515 nan 8.150 nan 0.000 0.569 133 Q N -0.770 118.901 119.800 -0.214 0.000 0.504 133 Q HA -0.213 4.127 4.340 0.000 0.000 0.256 133 Q C -0.668 175.331 176.000 -0.001 0.000 1.088 133 Q CA 1.043 56.792 55.803 -0.090 0.000 0.406 133 Q CB -0.521 28.165 28.738 -0.088 0.000 5.333 133 Q HN 1.287 nan 8.270 nan 0.000 0.307 134 R N -2.278 118.254 120.500 0.054 0.000 2.233 134 R HA 0.199 4.539 4.340 0.000 0.000 0.145 134 R C -2.975 173.357 176.300 0.053 0.000 0.958 134 R CA -0.436 55.714 56.100 0.084 0.000 0.709 134 R CB -0.813 29.525 30.300 0.064 0.000 1.248 134 R HN 0.258 nan 8.270 nan 0.000 0.474 135 P HA -0.111 nan 4.420 nan 0.000 0.252 135 P C -0.332 176.980 177.300 0.020 0.000 1.183 135 P CA 0.567 63.689 63.100 0.037 0.000 0.973 135 P CB 0.456 32.181 31.700 0.042 0.000 0.990 136 E N 3.765 123.970 120.200 0.009 0.000 2.414 136 E HA -0.005 4.345 4.350 0.000 0.000 0.263 136 E C -0.208 176.389 176.600 -0.005 0.000 1.000 136 E CA 0.212 56.610 56.400 -0.003 0.000 0.914 136 E CB 0.436 30.135 29.700 -0.002 0.000 0.948 136 E HN 0.276 nan 8.360 nan 0.000 0.444 137 K N 4.002 124.395 120.400 -0.012 0.000 2.259 137 K HA 0.464 4.784 4.320 0.000 0.000 0.249 137 K C -0.448 176.143 176.600 -0.014 0.000 0.942 137 K CA -0.707 55.568 56.287 -0.019 0.000 0.816 137 K CB 1.488 33.967 32.500 -0.036 0.000 1.155 137 K HN 0.425 nan 8.250 nan 0.000 0.428 138 L N 0.000 121.215 121.223 -0.013 0.000 2.949 138 L HA 0.000 4.340 4.340 0.000 0.000 0.249 138 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 138 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502