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 2qkm_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEDENILRNA VNLQVLKFHY PEIESIIDIA SHVAVYQFDV GSQKWLKTSI DATA SEQUENCE EGTFFLVKDQ RARVGYVILN RNSPENLYLF INHPSNVHLV DRYLIHRTEN DATA SEQUENCE QHVVGLWMFD PNDMSRIFNI VKE 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.446 120.653 120.200 0.012 0.000 2.150 2 E HA -0.136 4.215 4.350 0.001 0.000 0.193 2 E C 0.694 177.303 176.600 0.014 0.000 0.985 2 E CA 1.639 58.047 56.400 0.014 0.000 0.814 2 E CB 0.012 29.720 29.700 0.012 0.000 0.752 2 E HN 0.518 nan 8.360 nan 0.000 0.466 3 D N 0.715 121.122 120.400 0.012 0.000 2.158 3 D HA -0.182 4.459 4.640 0.001 0.000 0.197 3 D C 1.601 177.909 176.300 0.013 0.000 0.995 3 D CA 1.090 55.096 54.000 0.011 0.000 0.846 3 D CB -0.070 40.736 40.800 0.009 0.000 0.941 3 D HN 0.361 nan 8.370 nan 0.000 0.456 4 E N 0.136 120.345 120.200 0.015 0.000 2.046 4 E HA -0.082 4.269 4.350 0.001 0.000 0.190 4 E C 1.950 178.564 176.600 0.022 0.000 0.982 4 E CA 0.397 56.808 56.400 0.017 0.000 0.800 4 E CB 0.023 29.733 29.700 0.017 0.000 0.756 4 E HN 0.277 nan 8.360 nan 0.000 0.449 5 N N 1.135 119.849 118.700 0.024 0.000 2.061 5 N HA -0.177 4.564 4.740 0.001 0.000 0.193 5 N C 1.919 177.448 175.510 0.032 0.000 1.030 5 N CA 1.084 54.152 53.050 0.030 0.000 0.856 5 N CB -0.171 38.333 38.487 0.029 0.000 1.023 5 N HN 0.156 nan 8.380 nan 0.000 0.424 6 I N 1.608 122.193 120.570 0.025 0.000 2.163 6 I HA -0.224 3.946 4.170 0.001 0.000 0.243 6 I C 2.437 178.568 176.117 0.022 0.000 1.085 6 I CA 0.988 62.302 61.300 0.023 0.000 1.347 6 I CB -1.254 36.756 38.000 0.017 0.000 1.044 6 I HN 0.091 nan 8.210 nan 0.000 0.408 7 L N 0.061 121.296 121.223 0.020 0.000 2.046 7 L HA -0.183 4.158 4.340 0.001 0.000 0.208 7 L C 2.874 179.758 176.870 0.023 0.000 1.077 7 L CA 1.289 56.139 54.840 0.017 0.000 0.747 7 L CB -0.596 41.471 42.059 0.013 0.000 0.896 7 L HN 0.195 nan 8.230 nan 0.000 0.432 8 R N 0.288 120.807 120.500 0.033 0.000 2.083 8 R HA -0.182 4.159 4.340 0.001 0.000 0.237 8 R C 2.130 178.464 176.300 0.058 0.000 1.137 8 R CA 1.911 58.040 56.100 0.048 0.000 0.951 8 R CB -0.200 30.134 30.300 0.058 0.000 0.851 8 R HN 0.423 nan 8.270 nan 0.000 0.434 9 N N 0.684 119.417 118.700 0.055 0.000 2.104 9 N HA -0.168 4.573 4.740 0.001 0.000 0.190 9 N C 1.634 177.162 175.510 0.029 0.000 1.024 9 N CA 1.544 54.627 53.050 0.055 0.000 0.853 9 N CB -0.469 38.049 38.487 0.051 0.000 1.008 9 N HN 0.319 nan 8.380 nan 0.000 0.424 10 A N 0.912 123.744 122.820 0.020 0.000 1.902 10 A HA -0.062 4.259 4.320 0.001 0.000 0.217 10 A C 2.542 180.124 177.584 -0.003 0.000 1.181 10 A CA 1.367 53.409 52.037 0.008 0.000 0.623 10 A CB -0.751 18.254 19.000 0.007 0.000 0.818 10 A HN 0.104 nan 8.150 nan 0.000 0.443 11 V N 0.892 120.806 119.914 0.001 0.000 2.270 11 V HA -0.257 3.864 4.120 0.001 0.000 0.245 11 V C 2.347 178.426 176.094 -0.024 0.000 1.043 11 V CA 2.054 64.348 62.300 -0.011 0.000 1.014 11 V CB -1.091 30.732 31.823 -0.000 0.000 0.645 11 V HN 0.527 nan 8.190 nan 0.000 0.447 12 N N 0.251 118.947 118.700 -0.008 0.000 2.037 12 N HA -0.205 4.536 4.740 0.001 0.000 0.196 12 N C 1.710 177.124 175.510 -0.160 0.000 1.034 12 N CA 1.795 54.805 53.050 -0.067 0.000 0.861 12 N CB -0.607 37.910 38.487 0.050 0.000 1.039 12 N HN 0.389 nan 8.380 nan 0.000 0.427 13 L N 1.431 122.602 121.223 -0.087 0.000 2.093 13 L HA -0.092 4.248 4.340 0.001 0.000 0.208 13 L C 1.981 178.819 176.870 -0.053 0.000 1.085 13 L CA 1.618 56.410 54.840 -0.079 0.000 0.755 13 L CB -0.639 41.403 42.059 -0.030 0.000 0.904 13 L HN 0.029 nan 8.230 nan 0.000 0.435 14 Q N -1.260 118.518 119.800 -0.037 0.000 2.291 14 Q HA -0.075 4.265 4.340 0.001 0.000 0.205 14 Q C 2.105 178.092 176.000 -0.020 0.000 0.970 14 Q CA 1.408 57.199 55.803 -0.021 0.000 0.876 14 Q CB -0.146 28.576 28.738 -0.026 0.000 0.935 14 Q HN 0.440 nan 8.270 nan 0.000 0.455 15 V N -0.397 119.490 119.914 -0.045 0.000 2.446 15 V HA -0.154 3.967 4.120 0.001 0.000 0.244 15 V C 1.943 178.084 176.094 0.079 0.000 1.039 15 V CA 1.074 63.364 62.300 -0.018 0.000 1.045 15 V CB -0.352 31.450 31.823 -0.035 0.000 0.681 15 V HN 0.314 nan 8.190 nan 0.000 0.459 16 L N -0.335 120.865 121.223 -0.038 0.000 2.017 16 L HA -0.187 4.154 4.340 0.001 0.000 0.208 16 L C 2.601 179.528 176.870 0.094 0.000 1.073 16 L CA 1.702 56.532 54.840 -0.016 0.000 0.745 16 L CB -0.602 41.326 42.059 -0.219 0.000 0.894 16 L HN 0.242 nan 8.230 nan 0.000 0.432 17 K N -0.633 119.797 120.400 0.049 0.000 2.209 17 K HA -0.201 4.120 4.320 0.001 0.000 0.204 17 K C 2.047 178.676 176.600 0.048 0.000 1.048 17 K CA 1.301 57.624 56.287 0.060 0.000 0.940 17 K CB -0.206 32.318 32.500 0.040 0.000 0.729 17 K HN 0.172 nan 8.250 nan 0.000 0.451 18 F N 1.372 121.243 119.950 -0.132 0.000 2.146 18 F HA -0.203 4.325 4.527 0.002 0.000 0.298 18 F C 2.173 177.767 175.800 -0.343 0.000 1.096 18 F CA 1.571 59.423 58.000 -0.245 0.000 1.275 18 F CB -0.027 38.772 39.000 -0.335 0.000 1.008 18 F HN 0.110 nan 8.300 nan 0.000 0.480 19 H N -1.895 117.052 119.070 -0.206 0.000 2.415 19 H HA 0.055 4.612 4.556 0.001 0.000 0.297 19 H C -0.314 174.509 175.328 -0.841 0.000 1.048 19 H CA 1.141 56.835 56.048 -0.590 0.000 1.365 19 H CB -0.189 29.255 29.762 -0.530 0.000 1.421 19 H HN 0.238 nan 8.280 nan 0.000 0.533 20 Y N -0.415 119.908 120.300 0.037 0.000 2.609 20 Y HA 0.258 4.808 4.550 0.001 0.000 0.350 20 Y C -1.948 173.967 175.900 0.023 0.000 1.050 20 Y CA -2.167 55.959 58.100 0.043 0.000 1.290 20 Y CB 1.480 39.983 38.460 0.072 0.000 1.094 20 Y HN -0.050 nan 8.280 nan 0.000 0.583 21 P HA -0.187 nan 4.420 nan 0.000 0.218 21 P C 0.924 178.282 177.300 0.097 0.000 1.146 21 P CA 1.586 64.722 63.100 0.061 0.000 0.813 21 P CB 0.439 32.152 31.700 0.022 0.000 0.778 22 E N -0.879 119.411 120.200 0.150 0.000 2.347 22 E HA -0.019 4.332 4.350 0.001 0.000 0.196 22 E C 0.678 177.369 176.600 0.152 0.000 1.008 22 E CA -0.034 56.457 56.400 0.152 0.000 0.852 22 E CB -0.219 29.596 29.700 0.192 0.000 0.783 22 E HN 0.313 nan 8.360 nan 0.000 0.505 23 I N 2.047 122.705 120.570 0.147 0.000 2.710 23 I HA -0.125 4.046 4.170 0.001 0.000 0.286 23 I C 1.401 177.556 176.117 0.064 0.000 1.181 23 I CA 0.468 61.823 61.300 0.091 0.000 1.430 23 I CB 0.596 38.598 38.000 0.002 0.000 1.367 23 I HN 0.109 nan 8.210 nan 0.000 0.577 24 E N 3.203 123.440 120.200 0.061 0.000 2.485 24 E HA 0.182 4.533 4.350 0.001 0.000 0.213 24 E C 0.221 176.841 176.600 0.034 0.000 0.923 24 E CA -0.299 56.128 56.400 0.045 0.000 1.054 24 E CB 0.727 30.456 29.700 0.048 0.000 1.077 24 E HN 0.419 nan 8.360 nan 0.000 0.509 25 S N -0.250 115.471 115.700 0.035 0.000 2.550 25 S HA 0.555 5.025 4.470 0.001 0.000 0.270 25 S C -1.664 172.958 174.600 0.037 0.000 1.145 25 S CA -0.918 57.303 58.200 0.035 0.000 0.852 25 S CB 0.840 64.065 63.200 0.042 0.000 1.119 25 S HN 0.241 nan 8.310 nan 0.000 0.465 26 I N 5.140 125.739 120.570 0.048 0.000 2.382 26 I HA 0.358 4.528 4.170 0.001 0.000 0.285 26 I C 0.599 176.769 176.117 0.088 0.000 1.007 26 I CA -0.493 60.854 61.300 0.078 0.000 1.142 26 I CB 1.417 39.479 38.000 0.103 0.000 1.289 26 I HN 0.696 nan 8.210 nan 0.000 0.453 27 I N 3.252 123.878 120.570 0.094 0.000 2.339 27 I HA 0.050 4.221 4.170 0.001 0.000 0.245 27 I C 0.606 176.779 176.117 0.095 0.000 1.096 27 I CA 1.184 62.535 61.300 0.085 0.000 1.408 27 I CB 0.095 38.145 38.000 0.083 0.000 1.092 27 I HN 0.602 nan 8.210 nan 0.000 0.423 28 D N -0.794 119.681 120.400 0.124 0.000 2.710 28 D HA 0.502 5.143 4.640 0.001 0.000 0.276 28 D C -1.493 174.896 176.300 0.149 0.000 1.267 28 D CA -0.414 53.659 54.000 0.122 0.000 0.772 28 D CB 2.567 43.432 40.800 0.108 0.000 1.299 28 D HN -0.158 nan 8.370 nan 0.000 0.421 29 I N 0.898 121.528 120.570 0.100 0.000 2.569 29 I HA 0.563 4.733 4.170 0.001 0.000 0.290 29 I C -0.603 175.526 176.117 0.020 0.000 1.088 29 I CA -0.818 60.492 61.300 0.016 0.000 1.047 29 I CB 2.074 40.034 38.000 -0.067 0.000 1.237 29 I HN 0.415 nan 8.210 nan 0.000 0.421 30 A N 3.910 126.758 122.820 0.047 0.000 2.258 30 A HA 0.527 4.848 4.320 0.001 0.000 0.316 30 A C 0.912 178.481 177.584 -0.025 0.000 1.279 30 A CA -0.444 51.582 52.037 -0.018 0.000 0.876 30 A CB 0.847 19.763 19.000 -0.139 0.000 1.170 30 A HN 0.815 nan 8.150 nan 0.000 0.520 31 S N 1.300 116.993 115.700 -0.012 0.000 2.380 31 S HA -0.210 4.260 4.470 0.001 0.000 0.229 31 S C 0.821 175.467 174.600 0.077 0.000 1.050 31 S CA 2.010 60.218 58.200 0.012 0.000 1.100 31 S CB -0.418 62.808 63.200 0.043 0.000 0.984 31 S HN 0.918 nan 8.310 nan 0.000 0.434 32 H N -0.683 118.379 119.070 -0.012 0.000 3.096 32 H HA 0.590 5.146 4.556 0.001 0.000 0.335 32 H C -2.099 173.299 175.328 0.116 0.000 0.990 32 H CA -0.622 55.400 56.048 -0.042 0.000 1.393 32 H CB 1.232 30.868 29.762 -0.211 0.000 1.742 32 H HN 0.070 nan 8.280 nan 0.000 0.501 33 V N 3.799 123.816 119.914 0.170 0.000 2.656 33 V HA 0.617 4.738 4.120 0.001 0.000 0.307 33 V C -0.130 176.145 176.094 0.302 0.000 1.051 33 V CA -0.510 61.916 62.300 0.211 0.000 0.893 33 V CB 1.435 33.356 31.823 0.163 0.000 0.999 33 V HN 0.891 nan 8.190 nan 0.000 0.426 34 A N 4.186 127.271 122.820 0.441 0.000 2.312 34 A HA 0.876 5.197 4.320 0.001 0.000 0.328 34 A C -0.759 177.077 177.584 0.419 0.000 1.158 34 A CA -0.536 51.752 52.037 0.420 0.000 0.821 34 A CB 1.498 20.805 19.000 0.512 0.000 1.170 34 A HN 0.668 nan 8.150 nan 0.000 0.490 35 V N 2.205 122.297 119.914 0.295 0.000 2.459 35 V HA 0.437 4.558 4.120 0.001 0.000 0.295 35 V C -0.991 175.255 176.094 0.254 0.000 1.029 35 V CA -0.221 62.283 62.300 0.339 0.000 0.874 35 V CB 0.764 32.759 31.823 0.286 0.000 0.985 35 V HN 0.803 nan 8.190 nan 0.000 0.438 36 Y N 2.272 122.768 120.300 0.327 0.000 2.602 36 Y HA 0.700 5.251 4.550 0.002 0.000 0.330 36 Y C 0.204 176.367 175.900 0.439 0.000 1.114 36 Y CA -0.878 57.445 58.100 0.371 0.000 1.182 36 Y CB 1.680 40.370 38.460 0.383 0.000 1.305 36 Y HN 0.525 nan 8.280 nan 0.000 0.502 37 Q N 1.297 121.432 119.800 0.557 0.000 2.281 37 Q HA 0.294 4.635 4.340 0.001 0.000 0.263 37 Q C -1.978 173.984 176.000 -0.062 0.000 0.989 37 Q CA -0.735 55.200 55.803 0.221 0.000 0.852 37 Q CB 1.680 30.467 28.738 0.081 0.000 1.337 37 Q HN 0.671 nan 8.270 nan 0.000 0.418 38 F N 3.180 122.712 119.950 -0.695 0.000 2.506 38 F HA 0.142 4.670 4.527 0.002 0.000 0.371 38 F C 0.064 175.620 175.800 -0.407 0.000 1.078 38 F CA 0.152 57.624 58.000 -0.879 0.000 1.195 38 F CB 0.649 38.955 39.000 -1.157 0.000 1.099 38 F HN 0.568 nan 8.300 nan 0.000 0.548 39 D N 5.290 125.247 120.400 -0.739 0.000 2.339 39 D HA 0.137 4.778 4.640 0.001 0.000 0.256 39 D C 1.242 177.293 176.300 -0.415 0.000 1.214 39 D CA -0.126 53.606 54.000 -0.447 0.000 0.877 39 D CB 1.087 41.679 40.800 -0.346 0.000 1.111 39 D HN 0.399 nan 8.370 nan 0.000 0.478 40 V N 2.531 122.350 119.914 -0.159 0.000 2.282 40 V HA -0.070 4.051 4.120 0.001 0.000 0.249 40 V C 1.384 177.441 176.094 -0.061 0.000 1.057 40 V CA 1.351 63.634 62.300 -0.029 0.000 1.032 40 V CB -1.562 30.284 31.823 0.038 0.000 0.645 40 V HN 0.558 nan 8.190 nan 0.000 0.447 41 G N 1.037 109.783 108.800 -0.090 0.000 2.356 41 G HA2 0.426 4.387 3.960 0.001 0.000 0.273 41 G HA3 0.426 4.387 3.960 0.001 0.000 0.273 41 G C 0.267 175.092 174.900 -0.125 0.000 1.213 41 G CA 0.829 45.881 45.100 -0.080 0.000 0.955 41 G HN 1.793 nan 8.290 nan 0.000 0.454 42 S N 1.996 117.642 115.700 -0.090 0.000 3.654 42 S HA -0.214 4.257 4.470 0.001 0.000 0.640 42 S C -0.220 174.267 174.600 -0.189 0.000 2.223 42 S CA 0.467 58.606 58.200 -0.101 0.000 2.391 42 S CB -0.386 62.757 63.200 -0.096 0.000 0.328 42 S HN 0.894 nan 8.310 nan 0.000 1.790 43 Q N 1.930 121.636 119.800 -0.157 0.000 2.644 43 Q HA 0.520 4.861 4.340 0.001 0.000 0.245 43 Q C -0.572 175.267 176.000 -0.269 0.000 1.064 43 Q CA -0.181 55.511 55.803 -0.184 0.000 0.860 43 Q CB 0.854 29.668 28.738 0.126 0.000 1.145 43 Q HN 0.744 nan 8.270 nan 0.000 0.515 44 K N -0.807 119.217 120.400 -0.627 0.000 2.550 44 K HA 0.450 4.771 4.320 0.001 0.000 0.252 44 K C -1.135 175.211 176.600 -0.424 0.000 0.943 44 K CA -0.801 55.293 56.287 -0.321 0.000 0.806 44 K CB 1.254 33.667 32.500 -0.144 0.000 1.289 44 K HN 0.002 nan 8.250 nan 0.000 0.435 45 W N 3.412 124.643 121.300 -0.114 0.000 2.216 45 W HA 0.346 5.008 4.660 0.002 0.000 0.326 45 W C -0.319 176.235 176.519 0.059 0.000 1.319 45 W CA -0.222 57.138 57.345 0.024 0.000 1.213 45 W CB 0.730 30.252 29.460 0.104 0.000 1.171 45 W HN 0.329 nan 8.180 nan 0.000 0.557 46 L N 3.894 125.320 121.223 0.339 0.000 2.385 46 L HA 0.393 4.734 4.340 0.001 0.000 0.273 46 L C 0.118 177.115 176.870 0.213 0.000 0.990 46 L CA -1.340 53.630 54.840 0.216 0.000 0.821 46 L CB 1.641 43.731 42.059 0.052 0.000 1.279 46 L HN 0.267 nan 8.230 nan 0.000 0.412 47 K N 1.508 121.919 120.400 0.018 0.000 2.326 47 K HA 0.277 4.598 4.320 0.001 0.000 0.275 47 K C 0.211 176.708 176.600 -0.172 0.000 1.018 47 K CA -0.170 55.877 56.287 -0.401 0.000 0.962 47 K CB 1.121 33.298 32.500 -0.538 0.000 0.953 47 K HN 0.785 nan 8.250 nan 0.000 0.475 48 T N -0.532 113.928 114.554 -0.156 0.000 2.924 48 T HA 0.181 4.532 4.350 0.001 0.000 0.301 48 T C 0.884 175.560 174.700 -0.040 0.000 1.120 48 T CA -0.508 61.565 62.100 -0.044 0.000 0.940 48 T CB 0.925 69.807 68.868 0.023 0.000 1.591 48 T HN 0.402 nan 8.240 nan 0.000 0.578 49 S N -0.617 115.085 115.700 0.004 0.000 2.559 49 S HA 0.352 4.823 4.470 0.001 0.000 0.226 49 S C 0.404 175.030 174.600 0.045 0.000 1.000 49 S CA -0.484 57.726 58.200 0.015 0.000 0.948 49 S CB -0.335 62.875 63.200 0.016 0.000 0.870 49 S HN 0.541 nan 8.310 nan 0.000 0.497 50 I N 2.687 123.299 120.570 0.069 0.000 2.379 50 I HA 0.300 4.470 4.170 0.001 0.000 0.290 50 I C 0.129 176.330 176.117 0.140 0.000 1.063 50 I CA 0.314 61.680 61.300 0.110 0.000 1.351 50 I CB 0.480 38.565 38.000 0.142 0.000 1.410 50 I HN 0.104 nan 8.210 nan 0.000 0.505 51 E N 4.863 125.148 120.200 0.143 0.000 2.343 51 E HA 0.658 5.009 4.350 0.001 0.000 0.286 51 E C -0.682 176.012 176.600 0.157 0.000 0.915 51 E CA -0.486 56.023 56.400 0.182 0.000 0.784 51 E CB 1.778 31.569 29.700 0.152 0.000 1.251 51 E HN 0.768 nan 8.360 nan 0.000 0.407 52 G N 1.530 110.463 108.800 0.222 0.000 2.404 52 G HA2 0.094 4.055 3.960 0.001 0.000 0.253 52 G HA3 0.094 4.055 3.960 0.001 0.000 0.253 52 G C -1.068 173.937 174.900 0.175 0.000 1.253 52 G CA -0.533 44.656 45.100 0.148 0.000 0.917 52 G HN 0.378 nan 8.290 nan 0.000 0.480 53 T N 0.982 115.601 114.554 0.108 0.000 2.817 53 T HA 0.520 4.871 4.350 0.001 0.000 0.293 53 T C -0.887 173.790 174.700 -0.038 0.000 0.964 53 T CA 0.149 62.235 62.100 -0.024 0.000 1.085 53 T CB 0.680 69.448 68.868 -0.166 0.000 0.921 53 T HN 0.555 nan 8.240 nan 0.000 0.502 54 F N 4.230 124.020 119.950 -0.266 0.000 2.427 54 F HA 0.642 5.170 4.527 0.001 0.000 0.346 54 F C -1.447 174.150 175.800 -0.339 0.000 1.120 54 F CA -1.238 56.681 58.000 -0.133 0.000 1.033 54 F CB 0.550 39.509 39.000 -0.069 0.000 1.126 54 F HN 0.447 nan 8.300 nan 0.000 0.462 55 F N 7.292 127.094 119.950 -0.245 0.000 2.460 55 F HA 0.374 4.902 4.527 0.001 0.000 0.341 55 F C -0.765 174.823 175.800 -0.354 0.000 1.130 55 F CA -0.991 56.909 58.000 -0.167 0.000 0.962 55 F CB 1.634 40.563 39.000 -0.119 0.000 1.171 55 F HN 0.317 nan 8.300 nan 0.000 0.436 56 L N 6.619 127.841 121.223 -0.001 0.000 2.342 56 L HA 0.551 4.891 4.340 0.001 0.000 0.285 56 L C -0.440 176.476 176.870 0.076 0.000 1.095 56 L CA -0.331 54.533 54.840 0.041 0.000 0.843 56 L CB 0.097 42.277 42.059 0.202 0.000 1.201 56 L HN 0.400 nan 8.230 nan 0.000 0.445 57 V N 2.245 122.183 119.914 0.040 0.000 2.715 57 V HA 0.626 4.747 4.120 0.001 0.000 0.310 57 V C -0.344 175.802 176.094 0.087 0.000 1.054 57 V CA -1.005 61.310 62.300 0.025 0.000 0.928 57 V CB 1.634 33.393 31.823 -0.107 0.000 1.007 57 V HN 0.729 nan 8.190 nan 0.000 0.437 58 K N 2.346 122.797 120.400 0.086 0.000 2.182 58 K HA 0.491 4.811 4.320 0.001 0.000 0.262 58 K C -0.921 175.752 176.600 0.121 0.000 0.957 58 K CA -0.527 55.829 56.287 0.114 0.000 0.842 58 K CB 1.440 33.990 32.500 0.082 0.000 1.099 58 K HN 1.087 nan 8.250 nan 0.000 0.438 59 D N 1.758 122.262 120.400 0.172 0.000 2.616 59 D HA 0.097 4.738 4.640 0.001 0.000 0.260 59 D C -0.512 175.857 176.300 0.116 0.000 1.158 59 D CA -0.406 53.697 54.000 0.171 0.000 1.085 59 D CB 0.479 41.452 40.800 0.289 0.000 1.222 59 D HN 0.219 nan 8.370 nan 0.000 0.626 60 Q N -0.073 119.789 119.800 0.104 0.000 2.330 60 Q HA 0.182 4.522 4.340 0.001 0.000 0.279 60 Q C 0.230 176.262 176.000 0.052 0.000 1.024 60 Q CA 0.461 56.305 55.803 0.068 0.000 0.900 60 Q CB 0.934 29.709 28.738 0.062 0.000 1.221 60 Q HN 0.675 nan 8.270 nan 0.000 0.396 61 R N 0.918 121.434 120.500 0.027 0.000 3.584 61 R HA -0.202 4.139 4.340 0.001 0.000 0.488 61 R C 0.106 176.408 176.300 0.003 0.000 0.869 61 R CA 0.560 56.660 56.100 0.001 0.000 1.325 61 R CB -2.004 28.279 30.300 -0.029 0.000 2.015 61 R HN 0.909 nan 8.270 nan 0.000 0.489 62 A N 1.031 123.869 122.820 0.031 0.000 2.640 62 A HA -0.282 4.039 4.320 0.001 0.000 0.300 62 A C 0.142 177.748 177.584 0.037 0.000 1.499 62 A CA 1.856 53.916 52.037 0.039 0.000 0.759 62 A CB -1.149 17.865 19.000 0.023 0.000 1.048 62 A HN 0.377 nan 8.150 nan 0.000 0.450 63 R N -0.451 120.083 120.500 0.056 0.000 2.254 63 R HA 0.471 4.812 4.340 0.001 0.000 0.318 63 R C 0.200 176.626 176.300 0.211 0.000 1.031 63 R CA -0.451 55.678 56.100 0.048 0.000 0.905 63 R CB 1.368 31.573 30.300 -0.158 0.000 1.050 63 R HN 0.312 nan 8.270 nan 0.000 0.456 64 V N 1.818 121.842 119.914 0.184 0.000 2.732 64 V HA 0.698 4.819 4.120 0.001 0.000 0.297 64 V C 0.993 177.292 176.094 0.342 0.000 1.060 64 V CA -0.251 62.177 62.300 0.214 0.000 1.038 64 V CB 1.212 33.112 31.823 0.127 0.000 1.003 64 V HN 1.035 nan 8.190 nan 0.000 0.481 65 G N 2.201 111.167 108.800 0.276 0.000 2.427 65 G HA2 0.636 4.597 3.960 0.001 0.000 0.306 65 G HA3 0.636 4.597 3.960 0.001 0.000 0.306 65 G C -1.801 173.203 174.900 0.173 0.000 1.280 65 G CA -0.242 44.976 45.100 0.197 0.000 0.837 65 G HN 1.287 nan 8.290 nan 0.000 0.482 66 Y N -2.139 118.164 120.300 0.004 0.000 2.558 66 Y HA 0.749 5.301 4.550 0.002 0.000 0.333 66 Y C -1.239 174.483 175.900 -0.297 0.000 1.125 66 Y CA -1.571 56.355 58.100 -0.290 0.000 1.039 66 Y CB 1.386 39.485 38.460 -0.602 0.000 1.331 66 Y HN 0.553 nan 8.280 nan 0.000 0.456 67 V N 4.551 124.335 119.914 -0.218 0.000 2.540 67 V HA 0.517 4.638 4.120 0.001 0.000 0.302 67 V C -0.332 175.821 176.094 0.099 0.000 1.035 67 V CA -0.823 61.378 62.300 -0.164 0.000 0.873 67 V CB 1.690 33.321 31.823 -0.321 0.000 0.992 67 V HN 0.753 nan 8.190 nan 0.000 0.428 68 I N 5.308 125.983 120.570 0.176 0.000 2.355 68 I HA 0.375 4.546 4.170 0.001 0.000 0.288 68 I C -0.392 175.850 176.117 0.208 0.000 0.999 68 I CA -0.457 60.990 61.300 0.244 0.000 1.163 68 I CB 1.617 39.797 38.000 0.301 0.000 1.316 68 I HN 0.384 nan 8.210 nan 0.000 0.454 69 L N 6.091 127.462 121.223 0.247 0.000 2.401 69 L HA 0.174 4.515 4.340 0.001 0.000 0.283 69 L C 0.528 177.473 176.870 0.125 0.000 1.151 69 L CA -0.293 54.645 54.840 0.162 0.000 0.942 69 L CB -0.414 41.776 42.059 0.218 0.000 1.283 69 L HN 0.568 nan 8.230 nan 0.000 0.442 70 N N 2.737 121.494 118.700 0.094 0.000 2.411 70 N HA -0.047 4.694 4.740 0.001 0.000 0.261 70 N C 1.076 176.619 175.510 0.055 0.000 1.248 70 N CA 0.510 53.609 53.050 0.082 0.000 0.885 70 N CB 0.718 39.248 38.487 0.073 0.000 1.062 70 N HN 0.399 nan 8.380 nan 0.000 0.471 71 R N 2.424 122.949 120.500 0.043 0.000 2.193 71 R HA 0.075 4.415 4.340 0.001 0.000 0.213 71 R C 0.496 176.803 176.300 0.010 0.000 1.055 71 R CA 0.628 56.736 56.100 0.013 0.000 0.995 71 R CB 0.170 30.456 30.300 -0.025 0.000 0.893 71 R HN 0.549 nan 8.270 nan 0.000 0.459 72 N N -0.023 118.689 118.700 0.020 0.000 2.405 72 N HA -0.016 4.725 4.740 0.001 0.000 0.175 72 N C 0.220 175.742 175.510 0.020 0.000 1.051 72 N CA 0.621 53.681 53.050 0.016 0.000 0.899 72 N CB 0.743 39.241 38.487 0.019 0.000 1.000 72 N HN 0.116 nan 8.380 nan 0.000 0.451 73 S N -1.595 114.122 115.700 0.028 0.000 2.587 73 S HA 0.420 4.890 4.470 0.001 0.000 0.269 73 S C -2.697 171.922 174.600 0.032 0.000 1.154 73 S CA -0.928 57.289 58.200 0.028 0.000 0.824 73 S CB 1.987 65.204 63.200 0.028 0.000 1.118 73 S HN -0.294 nan 8.310 nan 0.000 0.462 74 P HA 0.016 nan 4.420 nan 0.000 0.225 74 P C 0.187 177.502 177.300 0.025 0.000 1.148 74 P CA 0.670 63.791 63.100 0.034 0.000 0.779 74 P CB -0.048 31.681 31.700 0.047 0.000 0.780 75 E N 1.158 121.379 120.200 0.036 0.000 1.909 75 E HA -0.023 4.328 4.350 0.001 0.000 0.253 75 E C -0.216 176.420 176.600 0.060 0.000 1.268 75 E CA -0.108 56.321 56.400 0.048 0.000 0.999 75 E CB -0.910 28.819 29.700 0.048 0.000 1.072 75 E HN 0.338 nan 8.360 nan 0.000 0.428 76 N N 1.999 120.735 118.700 0.059 0.000 2.255 76 N HA 0.220 4.961 4.740 0.001 0.000 0.253 76 N C -0.690 174.903 175.510 0.138 0.000 1.313 76 N CA -0.372 52.732 53.050 0.090 0.000 0.912 76 N CB 0.486 39.016 38.487 0.071 0.000 1.145 76 N HN 0.249 nan 8.380 nan 0.000 0.511 77 L N 0.963 122.277 121.223 0.153 0.000 2.409 77 L HA 0.391 4.732 4.340 0.001 0.000 0.272 77 L C -1.937 174.986 176.870 0.089 0.000 0.980 77 L CA -0.578 54.346 54.840 0.141 0.000 0.826 77 L CB 1.273 43.444 42.059 0.187 0.000 1.268 77 L HN 0.469 nan 8.230 nan 0.000 0.407 78 Y N 6.269 126.437 120.300 -0.219 0.000 2.445 78 Y HA 0.565 5.115 4.550 0.001 0.000 0.332 78 Y C -1.865 173.696 175.900 -0.564 0.000 1.037 78 Y CA -1.399 56.391 58.100 -0.517 0.000 1.296 78 Y CB 0.825 38.747 38.460 -0.897 0.000 1.099 78 Y HN 0.480 nan 8.280 nan 0.000 0.496 79 L N 5.340 126.255 121.223 -0.512 0.000 2.331 79 L HA 0.496 4.837 4.340 0.001 0.000 0.275 79 L C -0.697 175.797 176.870 -0.626 0.000 1.022 79 L CA -0.950 53.555 54.840 -0.559 0.000 0.812 79 L CB 1.566 43.392 42.059 -0.388 0.000 1.257 79 L HN 0.329 nan 8.230 nan 0.000 0.435 80 F N 2.069 121.874 119.950 -0.241 0.000 2.377 80 F HA 0.406 4.934 4.527 0.001 0.000 0.328 80 F C 0.478 176.326 175.800 0.079 0.000 1.094 80 F CA -0.339 57.594 58.000 -0.113 0.000 1.093 80 F CB 1.122 40.040 39.000 -0.137 0.000 1.214 80 F HN 0.170 nan 8.300 nan 0.000 0.518 81 I N 3.023 123.779 120.570 0.311 0.000 2.412 81 I HA 0.207 4.378 4.170 0.001 0.000 0.279 81 I C 0.398 176.611 176.117 0.161 0.000 1.063 81 I CA -0.134 61.274 61.300 0.180 0.000 1.193 81 I CB 0.463 38.504 38.000 0.069 0.000 1.370 81 I HN 0.634 nan 8.210 nan 0.000 0.479 82 N N 2.434 121.244 118.700 0.183 0.000 2.244 82 N HA -0.089 4.652 4.740 0.001 0.000 0.183 82 N C 0.427 176.032 175.510 0.159 0.000 1.016 82 N CA 1.029 54.155 53.050 0.127 0.000 0.866 82 N CB 0.153 38.708 38.487 0.113 0.000 0.980 82 N HN 0.487 nan 8.380 nan 0.000 0.430 83 H N -1.817 117.282 119.070 0.048 0.000 3.029 83 H HA 0.114 4.671 4.556 0.001 0.000 0.358 83 H C -2.197 173.133 175.328 0.004 0.000 1.129 83 H CA -1.523 54.538 56.048 0.021 0.000 1.230 83 H CB 2.195 31.971 29.762 0.023 0.000 1.827 83 H HN -0.187 nan 8.280 nan 0.000 0.530 84 P HA -0.216 nan 4.420 nan 0.000 0.217 84 P C 1.557 178.825 177.300 -0.053 0.000 1.151 84 P CA 1.853 64.838 63.100 -0.192 0.000 0.849 84 P CB 0.190 31.714 31.700 -0.293 0.000 0.787 85 S N -1.094 114.709 115.700 0.171 0.000 2.440 85 S HA -0.200 4.271 4.470 0.001 0.000 0.240 85 S C 1.781 176.447 174.600 0.110 0.000 1.014 85 S CA 1.459 59.766 58.200 0.177 0.000 0.980 85 S CB -0.978 62.407 63.200 0.307 0.000 0.775 85 S HN 0.116 nan 8.310 nan 0.000 0.499 86 N N 0.649 119.444 118.700 0.159 0.000 2.409 86 N HA 0.045 4.786 4.740 0.001 0.000 0.179 86 N C 0.312 175.990 175.510 0.280 0.000 1.032 86 N CA 0.481 53.681 53.050 0.250 0.000 0.898 86 N CB -0.152 38.513 38.487 0.296 0.000 0.971 86 N HN 0.292 nan 8.380 nan 0.000 0.441 87 V N 1.043 121.004 119.914 0.079 0.000 2.644 87 V HA 0.222 4.343 4.120 0.001 0.000 0.295 87 V C -0.397 175.686 176.094 -0.018 0.000 1.053 87 V CA -0.396 61.978 62.300 0.122 0.000 0.987 87 V CB 1.189 33.041 31.823 0.049 0.000 1.006 87 V HN 0.198 nan 8.190 nan 0.000 0.472 88 H N 2.288 121.528 119.070 0.282 0.000 2.895 88 H HA 0.680 5.237 4.556 0.001 0.000 0.373 88 H C -0.994 174.394 175.328 0.099 0.000 1.174 88 H CA -0.599 55.595 56.048 0.243 0.000 1.144 88 H CB 2.038 31.891 29.762 0.152 0.000 1.793 88 H HN 0.609 nan 8.280 nan 0.000 0.551 89 L N 2.923 124.123 121.223 -0.038 0.000 2.345 89 L HA 0.637 4.978 4.340 0.001 0.000 0.274 89 L C -1.557 175.190 176.870 -0.204 0.000 0.999 89 L CA -0.575 54.037 54.840 -0.379 0.000 0.849 89 L CB 0.498 41.823 42.059 -1.223 0.000 1.220 89 L HN 0.406 nan 8.230 nan 0.000 0.422 90 V N 3.417 123.268 119.914 -0.106 0.000 2.638 90 V HA 0.328 4.448 4.120 0.001 0.000 0.306 90 V C -0.824 175.232 176.094 -0.062 0.000 1.052 90 V CA -0.926 61.337 62.300 -0.062 0.000 0.885 90 V CB 1.880 33.703 31.823 0.001 0.000 0.999 90 V HN 0.755 nan 8.190 nan 0.000 0.424 91 D N 4.956 125.297 120.400 -0.098 0.000 2.971 91 D HA -0.211 4.430 4.640 0.001 0.000 0.212 91 D C 1.245 177.386 176.300 -0.264 0.000 1.243 91 D CA 1.073 54.997 54.000 -0.127 0.000 0.781 91 D CB -0.321 40.453 40.800 -0.044 0.000 0.894 91 D HN 0.785 nan 8.370 nan 0.000 0.392 92 R N -1.472 118.784 120.500 -0.406 0.000 4.024 92 R HA -0.275 4.066 4.340 0.001 0.000 0.391 92 R C 0.026 175.772 176.300 -0.924 0.000 1.157 92 R CA 1.331 56.976 56.100 -0.759 0.000 1.215 92 R CB -1.273 28.409 30.300 -1.031 0.000 1.738 92 R HN 0.509 nan 8.270 nan 0.000 0.566 93 Y N -0.417 119.604 120.300 -0.465 0.000 2.376 93 Y HA 0.381 4.932 4.550 0.001 0.000 0.325 93 Y C 0.336 176.086 175.900 -0.251 0.000 1.199 93 Y CA -1.137 56.775 58.100 -0.314 0.000 1.206 93 Y CB 1.055 39.365 38.460 -0.249 0.000 1.229 93 Y HN -0.097 nan 8.280 nan 0.000 0.480 94 L N 4.260 125.524 121.223 0.069 0.000 2.301 94 L HA 0.421 4.762 4.340 0.001 0.000 0.278 94 L C -0.802 176.182 176.870 0.188 0.000 1.022 94 L CA -0.313 54.568 54.840 0.068 0.000 0.854 94 L CB 0.317 42.372 42.059 -0.008 0.000 1.226 94 L HN 0.454 nan 8.230 nan 0.000 0.429 95 I N 4.169 124.870 120.570 0.218 0.000 2.416 95 I HA 0.182 4.352 4.170 0.001 0.000 0.288 95 I C -0.056 176.316 176.117 0.425 0.000 1.051 95 I CA -0.111 61.375 61.300 0.309 0.000 1.375 95 I CB 0.499 38.657 38.000 0.263 0.000 1.407 95 I HN 0.581 nan 8.210 nan 0.000 0.516 96 H N 6.994 126.252 119.070 0.314 0.000 2.744 96 H HA 0.449 5.006 4.556 0.002 0.000 0.339 96 H C -0.892 174.601 175.328 0.276 0.000 1.004 96 H CA -1.065 55.173 56.048 0.316 0.000 1.257 96 H CB 1.049 31.029 29.762 0.363 0.000 1.552 96 H HN 0.544 nan 8.280 nan 0.000 0.522 97 R N 3.357 124.122 120.500 0.441 0.000 2.221 97 R HA 0.145 4.486 4.340 0.001 0.000 0.327 97 R C -0.235 176.151 176.300 0.144 0.000 1.033 97 R CA -0.379 55.843 56.100 0.203 0.000 0.887 97 R CB 1.630 32.049 30.300 0.198 0.000 1.057 97 R HN 0.479 nan 8.270 nan 0.000 0.455 98 T N 0.496 115.021 114.554 -0.048 0.000 2.902 98 T HA 0.033 4.384 4.350 0.001 0.000 0.283 98 T C 1.341 176.046 174.700 0.010 0.000 1.009 98 T CA -0.621 61.468 62.100 -0.019 0.000 1.051 98 T CB 1.462 70.259 68.868 -0.118 0.000 0.999 98 T HN 0.716 nan 8.240 nan 0.000 0.474 99 E N 3.572 123.791 120.200 0.032 0.000 2.149 99 E HA -0.285 4.066 4.350 0.001 0.000 0.215 99 E C 1.067 177.632 176.600 -0.059 0.000 1.055 99 E CA 2.584 58.984 56.400 0.000 0.000 0.870 99 E CB -0.391 29.311 29.700 0.003 0.000 0.764 99 E HN 0.811 nan 8.360 nan 0.000 0.463 100 N N 0.826 119.457 118.700 -0.116 0.000 2.581 100 N HA -0.066 4.675 4.740 0.001 0.000 0.230 100 N C -0.238 175.053 175.510 -0.364 0.000 1.310 100 N CA 0.907 53.820 53.050 -0.228 0.000 0.886 100 N CB -0.132 38.195 38.487 -0.268 0.000 1.205 100 N HN 0.363 nan 8.380 nan 0.000 0.488 101 Q N -1.125 118.565 119.800 -0.183 0.000 2.468 101 Q HA -0.250 4.091 4.340 0.001 0.000 0.256 101 Q C -1.155 174.830 176.000 -0.024 0.000 0.984 101 Q CA 1.084 56.825 55.803 -0.104 0.000 1.110 101 Q CB -1.563 27.127 28.738 -0.081 0.000 1.527 101 Q HN 0.640 nan 8.270 nan 0.000 0.535 102 H N -1.249 117.813 119.070 -0.013 0.000 2.473 102 H HA 0.508 5.065 4.556 0.001 0.000 0.327 102 H C -0.369 174.942 175.328 -0.028 0.000 1.105 102 H CA -0.499 55.539 56.048 -0.017 0.000 1.280 102 H CB 1.233 30.986 29.762 -0.015 0.000 1.450 102 H HN -0.018 nan 8.280 nan 0.000 0.492 103 V N 4.522 124.496 119.914 0.099 0.000 2.350 103 V HA 0.196 4.316 4.120 0.001 0.000 0.276 103 V C 0.168 176.303 176.094 0.070 0.000 1.028 103 V CA -0.618 61.701 62.300 0.031 0.000 0.860 103 V CB 1.420 33.168 31.823 -0.124 0.000 0.990 103 V HN 0.423 nan 8.190 nan 0.000 0.453 104 V N 3.912 123.935 119.914 0.181 0.000 2.513 104 V HA 0.758 4.878 4.120 0.001 0.000 0.299 104 V C 0.660 177.049 176.094 0.492 0.000 1.035 104 V CA -0.321 62.166 62.300 0.313 0.000 0.889 104 V CB 2.024 34.001 31.823 0.257 0.000 0.988 104 V HN 0.932 nan 8.190 nan 0.000 0.440 105 G N 4.712 113.898 108.800 0.644 0.000 2.368 105 G HA2 0.670 4.630 3.960 0.001 0.000 0.320 105 G HA3 0.670 4.630 3.960 0.001 0.000 0.320 105 G C -1.062 174.094 174.900 0.426 0.000 1.158 105 G CA -0.501 44.836 45.100 0.395 0.000 0.912 105 G HN 0.588 nan 8.290 nan 0.000 0.456 106 L N 2.747 124.180 121.223 0.349 0.000 2.298 106 L HA 0.418 4.759 4.340 0.001 0.000 0.284 106 L C -0.683 176.351 176.870 0.273 0.000 1.013 106 L CA -0.938 54.084 54.840 0.305 0.000 0.824 106 L CB 1.968 44.097 42.059 0.116 0.000 1.221 106 L HN 0.506 nan 8.230 nan 0.000 0.418 107 W N 6.975 128.359 121.300 0.140 0.000 2.299 107 W HA 0.404 5.065 4.660 0.001 0.000 0.319 107 W C -0.961 175.499 176.519 -0.098 0.000 1.008 107 W CA -0.957 56.338 57.345 -0.083 0.000 1.384 107 W CB 1.397 30.747 29.460 -0.184 0.000 1.220 107 W HN 0.424 nan 8.180 nan 0.000 0.402 108 M N 5.160 124.585 119.600 -0.292 0.000 2.216 108 M HA 0.220 4.700 4.480 0.001 0.000 0.356 108 M C 0.100 176.291 176.300 -0.182 0.000 1.205 108 M CA -0.255 54.954 55.300 -0.151 0.000 1.122 108 M CB 0.352 32.782 32.600 -0.284 0.000 1.571 108 M HN 0.231 nan 8.290 nan 0.000 0.464 109 F N 0.259 120.128 119.950 -0.135 0.000 2.558 109 F HA 0.023 4.551 4.527 0.001 0.000 0.298 109 F C 1.120 176.893 175.800 -0.045 0.000 1.119 109 F CA 0.687 58.676 58.000 -0.019 0.000 1.451 109 F CB -0.100 38.871 39.000 -0.047 0.000 1.091 109 F HN 0.553 nan 8.300 nan 0.000 0.563 110 D N 0.522 120.949 120.400 0.045 0.000 2.373 110 D HA 0.171 4.812 4.640 0.001 0.000 0.227 110 D C -1.910 174.312 176.300 -0.131 0.000 1.091 110 D CA -2.564 51.423 54.000 -0.021 0.000 0.840 110 D CB 1.685 42.485 40.800 -0.001 0.000 1.060 110 D HN -0.113 nan 8.370 nan 0.000 0.502 111 P HA -0.140 nan 4.420 nan 0.000 0.216 111 P C 1.060 178.256 177.300 -0.174 0.000 1.150 111 P CA 0.842 63.810 63.100 -0.220 0.000 0.843 111 P CB 0.406 32.001 31.700 -0.175 0.000 0.787 112 N N -0.357 118.275 118.700 -0.114 0.000 2.149 112 N HA -0.140 4.601 4.740 0.001 0.000 0.188 112 N C 1.306 176.764 175.510 -0.087 0.000 1.019 112 N CA 1.235 54.235 53.050 -0.085 0.000 0.857 112 N CB -0.779 37.676 38.487 -0.053 0.000 0.997 112 N HN 0.161 nan 8.380 nan 0.000 0.426 113 D N 0.880 121.219 120.400 -0.102 0.000 2.097 113 D HA -0.141 4.500 4.640 0.001 0.000 0.195 113 D C 1.944 178.153 176.300 -0.153 0.000 0.989 113 D CA 0.488 54.421 54.000 -0.112 0.000 0.827 113 D CB -0.289 40.439 40.800 -0.120 0.000 0.966 113 D HN 0.254 nan 8.370 nan 0.000 0.456 114 M N 0.682 120.157 119.600 -0.209 0.000 2.088 114 M HA -0.238 4.243 4.480 0.001 0.000 0.256 114 M C 1.997 178.220 176.300 -0.128 0.000 1.071 114 M CA 1.623 56.782 55.300 -0.236 0.000 1.097 114 M CB 0.004 32.400 32.600 -0.340 0.000 1.315 114 M HN -0.113 nan 8.290 nan 0.000 0.406 115 S N -0.128 115.508 115.700 -0.106 0.000 2.368 115 S HA -0.144 4.327 4.470 0.001 0.000 0.224 115 S C 1.845 176.465 174.600 0.034 0.000 1.029 115 S CA 1.443 59.628 58.200 -0.025 0.000 0.988 115 S CB -0.452 62.720 63.200 -0.047 0.000 0.838 115 S HN 0.500 nan 8.310 nan 0.000 0.462 116 R N 0.768 121.263 120.500 -0.009 0.000 2.073 116 R HA 0.030 4.370 4.340 0.001 0.000 0.234 116 R C 2.084 178.391 176.300 0.011 0.000 1.134 116 R CA 1.331 57.431 56.100 0.001 0.000 0.952 116 R CB -0.293 30.000 30.300 -0.011 0.000 0.850 116 R HN 0.380 nan 8.270 nan 0.000 0.433 117 I N -0.046 120.524 120.570 -0.000 0.000 2.500 117 I HA -0.198 3.973 4.170 0.001 0.000 0.252 117 I C 1.984 178.119 176.117 0.030 0.000 1.142 117 I CA 0.537 61.843 61.300 0.010 0.000 1.451 117 I CB -0.228 37.746 38.000 -0.044 0.000 1.093 117 I HN 0.166 nan 8.210 nan 0.000 0.430 118 F N 2.453 122.346 119.950 -0.095 0.000 2.051 118 F HA -0.243 4.285 4.527 0.001 0.000 0.296 118 F C 2.132 177.897 175.800 -0.059 0.000 1.122 118 F CA 1.971 59.922 58.000 -0.082 0.000 1.201 118 F CB -0.542 38.401 39.000 -0.095 0.000 0.978 118 F HN 0.013 nan 8.300 nan 0.000 0.472 119 N N 0.458 119.124 118.700 -0.055 0.000 2.205 119 N HA -0.201 4.540 4.740 0.001 0.000 0.186 119 N C 1.981 177.390 175.510 -0.169 0.000 1.015 119 N CA 1.605 54.565 53.050 -0.149 0.000 0.862 119 N CB -0.366 38.117 38.487 -0.006 0.000 0.986 119 N HN 0.501 nan 8.380 nan 0.000 0.429 120 I N -0.693 119.814 120.570 -0.105 0.000 2.584 120 I HA -0.105 4.066 4.170 0.001 0.000 0.255 120 I C 1.273 177.333 176.117 -0.095 0.000 1.145 120 I CA 0.624 61.881 61.300 -0.071 0.000 1.462 120 I CB 0.236 38.227 38.000 -0.015 0.000 1.102 120 I HN -0.053 nan 8.210 nan 0.000 0.433 121 V N 0.388 120.223 119.914 -0.131 0.000 2.374 121 V HA -0.109 4.012 4.120 0.001 0.000 0.241 121 V C 1.330 177.289 176.094 -0.223 0.000 1.034 121 V CA 0.971 63.196 62.300 -0.124 0.000 1.037 121 V CB -0.406 31.376 31.823 -0.069 0.000 0.682 121 V HN 0.186 nan 8.190 nan 0.000 0.463 122 K N 1.148 121.304 120.400 -0.406 0.000 2.408 122 K HA 0.089 4.410 4.320 0.001 0.000 0.231 122 K C -0.126 176.278 176.600 -0.328 0.000 1.261 122 K CA 0.271 56.278 56.287 -0.467 0.000 1.193 122 K CB -0.447 31.508 32.500 -0.909 0.000 1.431 122 K HN 0.434 nan 8.250 nan 0.000 0.243 123 E N 0.000 120.065 120.200 -0.225 0.000 2.725 123 E HA 0.000 4.351 4.350 0.001 0.000 0.291 123 E CA 0.000 56.304 56.400 -0.160 0.000 0.976 123 E CB 0.000 29.625 29.700 -0.124 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440