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 3jyv_1_L DATA FIRST_RESID 28 DATA SEQUENCE NYKKRLLGTA FKSSPFGGSS HAKGIVLEKL GIESKQPNSA IRKCVRVQLI DATA SEQUENCE KNGKKVTAFV PNDGCLNFVD ENDEVLLAGF GRKGKAKGDI PGVRFKVVKV DATA SEQUENCE SGVSLLALWK EKKEKPRS 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.574 175.510 0.106 0.000 1.280 28 N CA 0.000 53.091 53.050 0.069 0.000 0.885 28 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 29 Y N -0.124 120.173 120.300 -0.004 0.000 2.420 29 Y HA 0.829 5.379 4.550 0.001 0.000 0.334 29 Y C -0.342 175.555 175.900 -0.005 0.000 1.094 29 Y CA -0.445 57.653 58.100 -0.004 0.000 1.126 29 Y CB 1.571 40.029 38.460 -0.004 0.000 1.217 29 Y HN 0.501 nan 8.280 nan 0.000 0.462 30 K N 2.266 122.665 120.400 -0.002 0.000 2.703 30 K HA 0.236 4.556 4.320 0.001 0.000 0.285 30 K C -1.563 175.053 176.600 0.026 0.000 1.014 30 K CA -0.902 55.346 56.287 -0.064 0.000 0.858 30 K CB 1.764 34.196 32.500 -0.114 0.000 1.467 30 K HN 0.801 nan 8.250 nan 0.000 0.383 31 K N 1.240 121.654 120.400 0.023 0.000 2.102 31 K HA 0.231 4.552 4.320 0.001 0.000 0.244 31 K C -0.082 176.519 176.600 0.002 0.000 1.021 31 K CA -0.668 55.633 56.287 0.022 0.000 0.913 31 K CB 0.595 33.108 32.500 0.021 0.000 1.062 31 K HN 0.332 nan 8.250 nan 0.000 0.485 32 R N 2.393 122.895 120.500 0.002 0.000 2.309 32 R HA 0.074 4.414 4.340 0.001 0.000 0.331 32 R C -1.060 175.233 176.300 -0.011 0.000 1.116 32 R CA -0.146 55.951 56.100 -0.005 0.000 0.970 32 R CB -0.967 29.332 30.300 -0.003 0.000 1.024 32 R HN 0.349 nan 8.270 nan 0.000 0.472 33 L N 4.886 126.099 121.223 -0.018 0.000 2.307 33 L HA 0.494 4.834 4.340 0.001 0.000 0.282 33 L C -1.155 175.701 176.870 -0.024 0.000 1.051 33 L CA -0.781 54.046 54.840 -0.022 0.000 0.804 33 L CB 1.239 43.282 42.059 -0.028 0.000 1.197 33 L HN 0.631 nan 8.230 nan 0.000 0.431 34 L N 4.056 125.264 121.223 -0.025 0.000 2.322 34 L HA 0.790 5.130 4.340 0.001 0.000 0.279 34 L C 0.416 177.265 176.870 -0.035 0.000 1.036 34 L CA 0.113 54.936 54.840 -0.028 0.000 0.807 34 L CB 1.515 43.559 42.059 -0.025 0.000 1.226 34 L HN 0.722 nan 8.230 nan 0.000 0.433 35 G N 1.489 110.266 108.800 -0.038 0.000 2.537 35 G HA2 0.314 4.274 3.960 0.001 0.000 0.273 35 G HA3 0.314 4.274 3.960 0.001 0.000 0.273 35 G C -0.470 174.391 174.900 -0.065 0.000 1.189 35 G CA -0.352 44.721 45.100 -0.045 0.000 0.881 35 G HN 0.652 nan 8.290 nan 0.000 0.535 36 T N -0.370 114.125 114.554 -0.098 0.000 2.916 36 T HA 0.461 4.811 4.350 0.001 0.000 0.303 36 T C 0.319 174.886 174.700 -0.222 0.000 1.025 36 T CA 0.325 62.322 62.100 -0.173 0.000 1.142 36 T CB 0.123 68.854 68.868 -0.229 0.000 0.947 36 T HN 0.934 nan 8.240 nan 0.000 0.544 37 A N 5.126 127.816 122.820 -0.217 0.000 2.330 37 A HA 0.702 5.022 4.320 0.001 0.000 0.313 37 A C -0.670 176.809 177.584 -0.175 0.000 1.124 37 A CA -0.729 51.245 52.037 -0.105 0.000 0.774 37 A CB 0.493 19.504 19.000 0.017 0.000 1.198 37 A HN 0.790 nan 8.150 nan 0.000 0.465 38 F N 1.520 121.541 119.950 0.118 0.000 2.456 38 F HA 0.243 4.770 4.527 0.000 0.000 0.358 38 F C 1.126 176.978 175.800 0.087 0.000 1.095 38 F CA 0.253 58.301 58.000 0.080 0.000 1.216 38 F CB 1.155 40.199 39.000 0.073 0.000 1.125 38 F HN 0.456 nan 8.300 nan 0.000 0.549 39 K N 2.536 123.041 120.400 0.174 0.000 2.155 39 K HA 0.241 4.561 4.320 0.001 0.000 0.240 39 K C -0.330 176.302 176.600 0.052 0.000 1.193 39 K CA -0.096 56.252 56.287 0.101 0.000 1.104 39 K CB 0.383 32.907 32.500 0.041 0.000 1.558 39 K HN 0.494 nan 8.250 nan 0.000 0.313 40 S N 0.488 116.216 115.700 0.047 0.000 2.677 40 S HA 0.126 4.596 4.470 0.001 0.000 0.283 40 S C 0.879 175.311 174.600 -0.280 0.000 1.159 40 S CA -0.737 57.468 58.200 0.010 0.000 1.001 40 S CB 1.199 64.383 63.200 -0.028 0.000 1.032 40 S HN 0.509 nan 8.310 nan 0.000 0.487 41 S N 4.125 119.772 115.700 -0.089 0.000 2.414 41 S HA 0.204 4.674 4.470 0.001 0.000 0.227 41 S C -1.986 172.387 174.600 -0.379 0.000 1.022 41 S CA 0.101 58.185 58.200 -0.192 0.000 0.958 41 S CB -1.315 61.883 63.200 -0.003 0.000 0.797 41 S HN 0.540 nan 8.310 nan 0.000 0.493 42 P HA 0.432 nan 4.420 nan 0.000 0.271 42 P C -0.679 176.288 177.300 -0.555 0.000 1.218 42 P CA -0.023 62.895 63.100 -0.302 0.000 0.780 42 P CB 0.370 31.952 31.700 -0.197 0.000 0.901 43 F N 0.125 120.097 119.950 0.037 0.000 3.231 43 F HA 0.732 5.259 4.527 0.000 0.000 0.338 43 F C 1.278 177.086 175.800 0.012 0.000 1.331 43 F CA 0.436 58.456 58.000 0.034 0.000 1.035 43 F CB 0.229 39.255 39.000 0.044 0.000 1.578 43 F HN 0.575 nan 8.300 nan 0.000 0.500 44 G N -0.160 108.798 108.800 0.263 0.000 2.443 44 G HA2 0.338 4.298 3.960 0.001 0.000 0.209 44 G HA3 0.338 4.298 3.960 0.001 0.000 0.209 44 G C -0.302 174.651 174.900 0.089 0.000 1.176 44 G CA -0.317 44.856 45.100 0.123 0.000 1.074 44 G HN 1.547 nan 8.290 nan 0.000 0.577 45 G N -0.516 108.309 108.800 0.041 0.000 4.142 45 G HA2 0.689 4.649 3.960 0.001 0.000 0.310 45 G HA3 0.689 4.649 3.960 0.001 0.000 0.310 45 G C -0.550 174.342 174.900 -0.014 0.000 1.384 45 G CA 1.532 46.639 45.100 0.013 0.000 0.838 45 G HN 1.587 nan 8.290 nan 0.000 0.512 46 S N 0.027 115.708 115.700 -0.032 0.000 2.536 46 S HA 0.616 5.086 4.470 0.001 0.000 0.271 46 S C 1.337 175.871 174.600 -0.110 0.000 1.134 46 S CA 0.301 58.467 58.200 -0.057 0.000 0.897 46 S CB 1.680 64.865 63.200 -0.024 0.000 1.094 46 S HN 0.827 nan 8.310 nan 0.000 0.473 47 S N 2.899 118.481 115.700 -0.198 0.000 2.348 47 S HA 0.133 4.604 4.470 0.001 0.000 0.219 47 S C 0.801 175.206 174.600 -0.326 0.000 1.033 47 S CA 0.558 58.541 58.200 -0.362 0.000 0.974 47 S CB -0.570 62.265 63.200 -0.607 0.000 0.868 47 S HN 0.808 nan 8.310 nan 0.000 0.459 48 H N 1.300 120.366 119.070 -0.006 0.000 3.247 48 H HA 0.901 5.457 4.556 0.001 0.000 0.262 48 H C -0.150 175.172 175.328 -0.010 0.000 1.646 48 H CA -0.571 55.480 56.048 0.005 0.000 1.600 48 H CB 1.104 30.875 29.762 0.015 0.000 1.635 48 H HN 0.599 nan 8.280 nan 0.000 0.915 49 A N 0.350 123.254 122.820 0.139 0.000 2.590 49 A HA 0.382 4.702 4.320 0.001 0.000 0.296 49 A C -0.987 176.608 177.584 0.019 0.000 1.050 49 A CA -0.881 51.182 52.037 0.043 0.000 0.697 49 A CB 1.447 20.439 19.000 -0.012 0.000 1.277 49 A HN 0.359 nan 8.150 nan 0.000 0.411 50 K N 0.104 120.506 120.400 0.003 0.000 2.090 50 K HA 0.731 5.052 4.320 0.001 0.000 0.250 50 K C 0.224 176.806 176.600 -0.030 0.000 1.004 50 K CA 0.202 56.483 56.287 -0.010 0.000 0.919 50 K CB 1.658 34.156 32.500 -0.005 0.000 1.045 50 K HN 1.427 nan 8.250 nan 0.000 0.471 51 G N 0.539 109.318 108.800 -0.035 0.000 2.752 51 G HA2 0.340 4.301 3.960 0.001 0.000 0.298 51 G HA3 0.340 4.301 3.960 0.001 0.000 0.298 51 G C 0.088 174.963 174.900 -0.042 0.000 1.434 51 G CA -0.712 44.360 45.100 -0.047 0.000 1.004 51 G HN 0.395 nan 8.290 nan 0.000 0.560 52 I N 0.108 120.655 120.570 -0.039 0.000 3.419 52 I HA 0.406 4.576 4.170 0.001 0.000 0.286 52 I C 0.874 176.965 176.117 -0.044 0.000 1.268 52 I CA -0.902 60.378 61.300 -0.034 0.000 1.414 52 I CB -0.879 37.105 38.000 -0.026 0.000 1.074 52 I HN 0.629 nan 8.210 nan 0.000 0.457 53 V N -0.329 119.554 119.914 -0.051 0.000 3.592 53 V HA -0.265 3.856 4.120 0.001 0.000 0.513 53 V C 0.802 176.865 176.094 -0.050 0.000 0.682 53 V CA 0.826 63.091 62.300 -0.058 0.000 2.067 53 V CB -1.079 30.700 31.823 -0.075 0.000 2.488 53 V HN 0.436 nan 8.190 nan 0.000 0.511 54 L N 0.341 121.536 121.223 -0.048 0.000 2.590 54 L HA 0.451 4.791 4.340 0.001 0.000 0.181 54 L C 0.817 177.659 176.870 -0.046 0.000 1.134 54 L CA 0.658 55.474 54.840 -0.040 0.000 0.850 54 L CB 0.360 42.400 42.059 -0.031 0.000 1.172 54 L HN 0.843 nan 8.230 nan 0.000 0.498 55 E N -0.367 119.804 120.200 -0.047 0.000 2.416 55 E HA 0.306 4.656 4.350 0.001 0.000 0.273 55 E C -1.252 175.314 176.600 -0.057 0.000 0.935 55 E CA -0.751 55.619 56.400 -0.049 0.000 0.784 55 E CB 2.804 32.485 29.700 -0.032 0.000 1.301 55 E HN -0.105 nan 8.360 nan 0.000 0.454 56 K N 2.125 122.487 120.400 -0.063 0.000 2.293 56 K HA 0.366 4.686 4.320 0.001 0.000 0.267 56 K C -1.265 175.314 176.600 -0.035 0.000 1.010 56 K CA -0.457 55.793 56.287 -0.062 0.000 0.875 56 K CB 0.541 32.987 32.500 -0.090 0.000 1.106 56 K HN 0.239 nan 8.250 nan 0.000 0.450 57 L N 1.788 123.000 121.223 -0.017 0.000 2.331 57 L HA 0.615 4.955 4.340 0.001 0.000 0.268 57 L C 0.392 177.267 176.870 0.009 0.000 1.015 57 L CA -0.317 54.522 54.840 -0.001 0.000 0.807 57 L CB 1.976 44.040 42.059 0.009 0.000 1.293 57 L HN 0.772 nan 8.230 nan 0.000 0.451 58 G N 1.186 109.996 108.800 0.016 0.000 2.975 58 G HA2 0.507 4.468 3.960 0.001 0.000 0.299 58 G HA3 0.507 4.468 3.960 0.001 0.000 0.299 58 G C -1.498 173.418 174.900 0.027 0.000 1.587 58 G CA -0.050 45.066 45.100 0.027 0.000 1.052 58 G HN 0.310 nan 8.290 nan 0.000 0.545 59 I N 1.357 121.949 120.570 0.037 0.000 2.664 59 I HA 0.517 4.687 4.170 0.001 0.000 0.308 59 I C 0.736 176.867 176.117 0.024 0.000 0.984 59 I CA -1.003 60.313 61.300 0.027 0.000 1.213 59 I CB 1.392 39.410 38.000 0.029 0.000 1.379 59 I HN 0.599 nan 8.210 nan 0.000 0.501 60 E N 3.918 124.126 120.200 0.012 0.000 3.601 60 E HA 0.488 4.838 4.350 0.001 0.000 0.273 60 E C -0.699 175.897 176.600 -0.006 0.000 1.368 60 E CA -0.435 55.967 56.400 0.005 0.000 1.286 60 E CB 0.150 29.852 29.700 0.003 0.000 1.383 60 E HN 0.558 nan 8.360 nan 0.000 0.746 61 S N -1.755 113.936 115.700 -0.014 0.000 2.851 61 S HA 0.515 4.985 4.470 0.001 0.000 0.313 61 S C -0.057 174.530 174.600 -0.022 0.000 1.163 61 S CA -0.989 57.194 58.200 -0.028 0.000 0.850 61 S CB 1.776 64.950 63.200 -0.042 0.000 1.245 61 S HN 0.516 nan 8.310 nan 0.000 0.558 62 K N -0.128 120.255 120.400 -0.028 0.000 2.440 62 K HA 0.254 4.574 4.320 0.001 0.000 0.252 62 K C 1.461 178.049 176.600 -0.020 0.000 1.044 62 K CA -0.251 56.023 56.287 -0.022 0.000 0.962 62 K CB 0.100 32.584 32.500 -0.026 0.000 1.269 62 K HN 0.695 nan 8.250 nan 0.000 0.505 63 Q N -0.038 119.753 119.800 -0.016 0.000 2.045 63 Q HA -0.152 4.188 4.340 0.001 0.000 0.206 63 Q C -0.797 175.195 176.000 -0.014 0.000 0.991 63 Q CA 1.753 57.548 55.803 -0.013 0.000 0.851 63 Q CB -0.809 27.922 28.738 -0.011 0.000 0.911 63 Q HN 0.545 nan 8.270 nan 0.000 0.418 64 P HA 0.058 nan 4.420 nan 0.000 0.240 64 P C -0.378 176.912 177.300 -0.016 0.000 1.190 64 P CA 0.721 63.812 63.100 -0.016 0.000 0.781 64 P CB 0.423 32.112 31.700 -0.017 0.000 0.931 65 N N -0.958 117.730 118.700 -0.020 0.000 2.242 65 N HA 0.266 5.007 4.740 0.001 0.000 0.292 65 N C -0.359 175.141 175.510 -0.018 0.000 1.125 65 N CA -0.318 52.720 53.050 -0.020 0.000 0.783 65 N CB 2.382 40.853 38.487 -0.028 0.000 1.558 65 N HN -0.173 nan 8.380 nan 0.000 0.472 66 S N 0.318 116.011 115.700 -0.012 0.000 2.496 66 S HA 0.870 5.341 4.470 0.001 0.000 0.260 66 S C -0.406 174.192 174.600 -0.004 0.000 1.122 66 S CA 0.069 58.265 58.200 -0.007 0.000 1.019 66 S CB 0.504 63.702 63.200 -0.003 0.000 1.226 66 S HN 0.961 nan 8.310 nan 0.000 0.502 67 A N -0.005 122.817 122.820 0.003 0.000 2.435 67 A HA -0.128 4.193 4.320 0.001 0.000 0.686 67 A C -0.553 177.040 177.584 0.015 0.000 0.138 67 A CA -0.198 51.846 52.037 0.011 0.000 0.024 67 A CB -1.783 17.226 19.000 0.016 0.000 3.974 67 A HN 0.568 nan 8.150 nan 0.000 0.548 68 I N 2.116 122.701 120.570 0.025 0.000 2.325 68 I HA 0.457 4.627 4.170 0.001 0.000 0.291 68 I C 0.704 176.855 176.117 0.057 0.000 1.019 68 I CA -0.343 60.977 61.300 0.032 0.000 1.302 68 I CB 1.143 39.159 38.000 0.027 0.000 1.401 68 I HN 0.617 nan 8.210 nan 0.000 0.485 69 R N 5.579 126.125 120.500 0.076 0.000 2.460 69 R HA 0.434 4.774 4.340 0.001 0.000 0.303 69 R C -0.719 175.690 176.300 0.180 0.000 0.968 69 R CA -0.848 55.349 56.100 0.163 0.000 0.889 69 R CB 1.037 31.412 30.300 0.124 0.000 1.123 69 R HN 0.303 nan 8.270 nan 0.000 0.455 70 K N 1.922 122.446 120.400 0.207 0.000 2.174 70 K HA 0.474 4.794 4.320 0.001 0.000 0.275 70 K C -0.054 176.624 176.600 0.130 0.000 1.015 70 K CA -0.416 55.931 56.287 0.099 0.000 0.933 70 K CB 0.960 33.464 32.500 0.007 0.000 1.025 70 K HN 0.869 nan 8.250 nan 0.000 0.463 71 C N -1.482 117.863 119.300 0.076 0.000 3.323 71 C HA 0.857 5.317 4.460 0.001 0.000 0.324 71 C C -0.356 174.645 174.990 0.018 0.000 1.428 71 C CA -1.042 58.023 59.018 0.078 0.000 1.368 71 C CB 0.990 28.802 27.740 0.120 0.000 1.731 71 C HN 0.616 nan 8.230 nan 0.000 0.455 72 V N -1.636 118.285 119.914 0.012 0.000 3.007 72 V HA 0.682 4.802 4.120 0.001 0.000 0.311 72 V C -0.674 175.413 176.094 -0.012 0.000 1.120 72 V CA -0.857 61.430 62.300 -0.020 0.000 0.980 72 V CB 1.699 33.492 31.823 -0.050 0.000 1.033 72 V HN 0.973 nan 8.190 nan 0.000 0.429 73 R N 1.759 122.244 120.500 -0.026 0.000 2.565 73 R HA 0.562 4.902 4.340 0.001 0.000 0.286 73 R C -0.914 175.358 176.300 -0.047 0.000 1.256 73 R CA -0.363 55.721 56.100 -0.027 0.000 1.238 73 R CB 1.220 31.506 30.300 -0.023 0.000 1.153 73 R HN 0.665 nan 8.270 nan 0.000 0.553 74 V N 3.561 123.436 119.914 -0.064 0.000 2.432 74 V HA 0.091 4.211 4.120 0.001 0.000 0.271 74 V C 0.369 176.405 176.094 -0.097 0.000 1.046 74 V CA -0.268 61.980 62.300 -0.085 0.000 0.945 74 V CB 1.148 32.906 31.823 -0.109 0.000 0.992 74 V HN 0.606 nan 8.190 nan 0.000 0.471 75 Q N 4.179 123.933 119.800 -0.077 0.000 2.322 75 Q HA 0.536 4.877 4.340 0.001 0.000 0.265 75 Q C -1.104 174.855 176.000 -0.069 0.000 0.985 75 Q CA -0.861 54.900 55.803 -0.070 0.000 0.849 75 Q CB 2.281 30.991 28.738 -0.048 0.000 1.274 75 Q HN 0.509 nan 8.270 nan 0.000 0.449 76 L N 2.334 123.511 121.223 -0.077 0.000 2.456 76 L HA 0.229 4.570 4.340 0.001 0.000 0.257 76 L C 1.328 178.174 176.870 -0.040 0.000 1.162 76 L CA 0.440 55.240 54.840 -0.067 0.000 0.808 76 L CB 0.362 42.373 42.059 -0.080 0.000 1.136 76 L HN 0.709 nan 8.230 nan 0.000 0.466 77 I N -1.839 118.713 120.570 -0.029 0.000 2.512 77 I HA 0.093 4.263 4.170 0.001 0.000 0.247 77 I C 2.085 178.196 176.117 -0.010 0.000 1.094 77 I CA 0.422 61.712 61.300 -0.017 0.000 1.427 77 I CB -0.214 37.779 38.000 -0.012 0.000 1.149 77 I HN 0.571 nan 8.210 nan 0.000 0.438 78 K N 1.814 122.210 120.400 -0.007 0.000 2.001 78 K HA -0.058 4.263 4.320 0.001 0.000 0.208 78 K C 2.008 178.612 176.600 0.007 0.000 1.048 78 K CA 1.940 58.228 56.287 0.003 0.000 0.932 78 K CB -0.204 32.300 32.500 0.007 0.000 0.715 78 K HN 0.346 nan 8.250 nan 0.000 0.437 79 N N -0.663 118.038 118.700 0.001 0.000 2.207 79 N HA -0.022 4.718 4.740 0.001 0.000 0.182 79 N C 0.464 175.976 175.510 0.004 0.000 1.020 79 N CA 1.387 54.444 53.050 0.011 0.000 0.858 79 N CB 0.128 38.610 38.487 -0.008 0.000 0.991 79 N HN 0.429 nan 8.380 nan 0.000 0.427 80 G N 1.685 110.475 108.800 -0.017 0.000 2.248 80 G HA2 -0.203 3.758 3.960 0.001 0.000 0.263 80 G HA3 -0.203 3.758 3.960 0.001 0.000 0.263 80 G C -0.340 174.548 174.900 -0.020 0.000 1.082 80 G CA 0.065 45.154 45.100 -0.017 0.000 0.863 80 G HN 0.127 nan 8.290 nan 0.000 0.495 81 K N 0.228 120.602 120.400 -0.043 0.000 2.203 81 K HA 0.423 4.744 4.320 0.001 0.000 0.251 81 K C 0.565 177.122 176.600 -0.072 0.000 0.944 81 K CA -0.829 55.430 56.287 -0.048 0.000 0.829 81 K CB 1.750 34.213 32.500 -0.061 0.000 1.125 81 K HN 0.599 nan 8.250 nan 0.000 0.430 82 K N 0.454 120.824 120.400 -0.050 0.000 2.276 82 K HA 0.419 4.739 4.320 0.001 0.000 0.285 82 K C 0.147 176.709 176.600 -0.064 0.000 1.062 82 K CA -0.696 55.560 56.287 -0.052 0.000 0.918 82 K CB 0.586 33.073 32.500 -0.023 0.000 1.055 82 K HN 0.322 nan 8.250 nan 0.000 0.477 83 V N -1.339 118.512 119.914 -0.105 0.000 3.078 83 V HA 0.585 4.705 4.120 0.001 0.000 0.311 83 V C -0.693 175.376 176.094 -0.041 0.000 1.138 83 V CA -0.857 61.377 62.300 -0.110 0.000 1.007 83 V CB 1.795 33.357 31.823 -0.436 0.000 1.045 83 V HN 0.852 nan 8.190 nan 0.000 0.432 84 T N 1.294 115.891 114.554 0.072 0.000 2.823 84 T HA 0.837 5.187 4.350 0.001 0.000 0.279 84 T C -0.378 174.438 174.700 0.194 0.000 0.998 84 T CA 0.310 62.469 62.100 0.098 0.000 0.994 84 T CB 1.043 69.969 68.868 0.098 0.000 0.960 84 T HN 1.824 nan 8.240 nan 0.000 0.448 85 A N 4.025 126.937 122.820 0.153 0.000 2.393 85 A HA 0.715 5.035 4.320 0.001 0.000 0.306 85 A C -1.072 176.631 177.584 0.200 0.000 1.050 85 A CA -0.720 51.447 52.037 0.216 0.000 0.724 85 A CB 0.980 20.064 19.000 0.140 0.000 1.248 85 A HN 0.825 nan 8.150 nan 0.000 0.424 86 F N 2.917 122.904 119.950 0.063 0.000 2.427 86 F HA 0.467 4.994 4.527 0.001 0.000 0.352 86 F C 0.085 175.882 175.800 -0.006 0.000 1.100 86 F CA -0.492 57.517 58.000 0.014 0.000 1.191 86 F CB 1.382 40.380 39.000 -0.005 0.000 1.128 86 F HN 0.342 nan 8.300 nan 0.000 0.533 87 V N 9.661 129.248 119.914 -0.546 0.000 2.275 87 V HA 0.454 4.575 4.120 0.001 0.000 0.272 87 V C -2.270 173.301 176.094 -0.871 0.000 1.028 87 V CA -2.082 59.895 62.300 -0.539 0.000 0.810 87 V CB 0.558 32.233 31.823 -0.248 0.000 1.043 87 V HN 0.732 nan 8.190 nan 0.000 0.453 88 P HA 0.364 nan 4.420 nan 0.000 0.278 88 P C -0.830 176.288 177.300 -0.303 0.000 1.238 88 P CA -0.147 62.561 63.100 -0.653 0.000 0.794 88 P CB 1.051 32.468 31.700 -0.472 0.000 0.955 89 N N 0.853 119.451 118.700 -0.170 0.000 3.265 89 N HA 0.034 4.774 4.740 0.001 0.000 0.235 89 N C -1.335 174.151 175.510 -0.040 0.000 1.343 89 N CA -0.343 52.659 53.050 -0.081 0.000 0.904 89 N CB 1.468 39.921 38.487 -0.058 0.000 1.492 89 N HN 0.234 nan 8.380 nan 0.000 0.504 90 D N 0.875 121.268 120.400 -0.011 0.000 3.060 90 D HA 0.286 4.926 4.640 0.001 0.000 0.245 90 D C -0.157 176.155 176.300 0.019 0.000 1.274 90 D CA 0.278 54.279 54.000 0.001 0.000 0.864 90 D CB 0.020 40.818 40.800 -0.002 0.000 1.073 90 D HN 0.530 nan 8.370 nan 0.000 0.473 91 G N -0.399 108.410 108.800 0.014 0.000 2.413 91 G HA2 0.103 4.064 3.960 0.001 0.000 0.285 91 G HA3 0.103 4.064 3.960 0.001 0.000 0.285 91 G C 0.524 175.429 174.900 0.009 0.000 1.337 91 G CA -0.475 44.640 45.100 0.024 0.000 1.324 91 G HN 0.236 nan 8.290 nan 0.000 0.611 92 C N 2.540 121.847 119.300 0.012 0.000 2.473 92 C HA 0.174 4.634 4.460 0.001 0.000 0.279 92 C C 1.497 176.489 174.990 0.003 0.000 1.250 92 C CA 0.481 59.504 59.018 0.008 0.000 1.713 92 C CB -0.949 26.800 27.740 0.014 0.000 2.066 92 C HN 0.551 nan 8.230 nan 0.000 0.474 93 L N 2.542 123.772 121.223 0.012 0.000 2.657 93 L HA 0.276 4.616 4.340 0.001 0.000 0.239 93 L C -0.256 176.631 176.870 0.029 0.000 1.215 93 L CA -0.316 54.531 54.840 0.010 0.000 1.161 93 L CB -0.793 41.276 42.059 0.015 0.000 1.436 93 L HN 0.381 nan 8.230 nan 0.000 0.414 94 N N 0.966 119.679 118.700 0.021 0.000 2.467 94 N HA 0.056 4.797 4.740 0.001 0.000 0.262 94 N C -0.510 175.036 175.510 0.061 0.000 1.234 94 N CA -0.167 52.915 53.050 0.054 0.000 0.952 94 N CB 0.619 39.126 38.487 0.034 0.000 1.158 94 N HN 0.148 nan 8.380 nan 0.000 0.463 95 F N 3.252 123.183 119.950 -0.032 0.000 2.468 95 F HA 0.310 4.838 4.527 0.001 0.000 0.356 95 F C -0.694 175.080 175.800 -0.044 0.000 1.167 95 F CA -0.136 57.840 58.000 -0.039 0.000 1.135 95 F CB -0.027 38.943 39.000 -0.050 0.000 1.197 95 F HN 0.101 nan 8.300 nan 0.000 0.569 96 V N 6.971 126.634 119.914 -0.418 0.000 2.568 96 V HA 0.144 4.265 4.120 0.001 0.000 0.276 96 V C -0.132 175.668 176.094 -0.490 0.000 1.002 96 V CA -0.930 61.131 62.300 -0.398 0.000 0.879 96 V CB 0.863 32.574 31.823 -0.187 0.000 1.040 96 V HN 0.734 nan 8.190 nan 0.000 0.457 97 D N 2.876 122.844 120.400 -0.720 0.000 2.312 97 D HA 0.188 4.828 4.640 0.001 0.000 0.290 97 D C 0.820 176.960 176.300 -0.266 0.000 1.170 97 D CA -0.131 53.558 54.000 -0.519 0.000 1.085 97 D CB 1.249 41.687 40.800 -0.604 0.000 1.154 97 D HN 0.397 nan 8.370 nan 0.000 0.535 98 E N -0.664 119.429 120.200 -0.179 0.000 2.060 98 E HA 0.033 4.383 4.350 0.001 0.000 0.189 98 E C 0.475 177.022 176.600 -0.088 0.000 0.974 98 E CA 0.460 56.797 56.400 -0.106 0.000 0.808 98 E CB 0.151 29.810 29.700 -0.068 0.000 0.768 98 E HN 0.335 nan 8.360 nan 0.000 0.453 99 N N 1.935 120.588 118.700 -0.079 0.000 2.806 99 N HA 0.063 4.803 4.740 0.001 0.000 0.315 99 N C -1.250 174.235 175.510 -0.042 0.000 1.738 99 N CA 0.023 53.046 53.050 -0.046 0.000 0.993 99 N CB 0.725 39.202 38.487 -0.018 0.000 1.324 99 N HN 0.095 nan 8.380 nan 0.000 0.493 100 D N 0.864 121.217 120.400 -0.078 0.000 2.177 100 D HA 0.116 4.756 4.640 0.001 0.000 0.247 100 D C -0.426 175.854 176.300 -0.035 0.000 1.063 100 D CA -0.073 53.891 54.000 -0.060 0.000 0.867 100 D CB 1.525 42.234 40.800 -0.151 0.000 1.168 100 D HN 0.145 nan 8.370 nan 0.000 0.445 101 E N 2.307 122.505 120.200 -0.005 0.000 1.924 101 E HA 0.187 4.537 4.350 0.001 0.000 0.261 101 E C -0.403 176.190 176.600 -0.012 0.000 1.088 101 E CA -0.361 56.033 56.400 -0.009 0.000 0.909 101 E CB 1.572 31.273 29.700 0.000 0.000 1.112 101 E HN 0.122 nan 8.360 nan 0.000 0.425 102 V N 3.881 123.779 119.914 -0.028 0.000 2.617 102 V HA 0.299 4.420 4.120 0.001 0.000 0.298 102 V C -0.501 175.573 176.094 -0.032 0.000 1.048 102 V CA -0.772 61.509 62.300 -0.031 0.000 0.964 102 V CB 1.512 33.307 31.823 -0.047 0.000 1.004 102 V HN 0.446 nan 8.190 nan 0.000 0.466 103 L N 6.089 127.291 121.223 -0.035 0.000 2.325 103 L HA 0.617 4.957 4.340 0.001 0.000 0.279 103 L C -0.634 176.210 176.870 -0.044 0.000 1.054 103 L CA 0.162 54.977 54.840 -0.042 0.000 0.804 103 L CB 1.455 43.470 42.059 -0.073 0.000 1.200 103 L HN 0.713 nan 8.230 nan 0.000 0.436 104 L N 4.770 125.983 121.223 -0.015 0.000 2.381 104 L HA 0.879 5.220 4.340 0.001 0.000 0.274 104 L C -0.595 176.350 176.870 0.126 0.000 0.988 104 L CA -0.064 54.794 54.840 0.029 0.000 0.824 104 L CB 1.510 43.549 42.059 -0.032 0.000 1.263 104 L HN 0.821 nan 8.230 nan 0.000 0.410 105 A N 3.361 126.307 122.820 0.210 0.000 3.184 105 A HA 0.924 5.244 4.320 0.001 0.000 0.206 105 A C 0.359 178.174 177.584 0.385 0.000 1.262 105 A CA 0.057 52.312 52.037 0.363 0.000 0.891 105 A CB 0.208 19.393 19.000 0.309 0.000 1.526 105 A HN 0.791 nan 8.150 nan 0.000 0.508 106 G N -1.909 107.073 108.800 0.304 0.000 3.286 106 G HA2 0.484 4.444 3.960 0.001 0.000 0.173 106 G HA3 0.484 4.444 3.960 0.001 0.000 0.173 106 G C -0.565 174.527 174.900 0.320 0.000 1.704 106 G CA -0.272 44.936 45.100 0.180 0.000 1.041 106 G HN 0.985 nan 8.290 nan 0.000 0.561 107 F N -0.393 119.574 119.950 0.027 0.000 2.205 107 F HA 0.001 4.528 4.527 0.001 0.000 0.442 107 F C 1.333 177.108 175.800 -0.042 0.000 1.197 107 F CA 1.131 59.141 58.000 0.018 0.000 1.444 107 F CB -1.313 37.724 39.000 0.062 0.000 2.233 107 F HN 1.496 nan 8.300 nan 0.000 0.749 108 G N 1.100 109.947 108.800 0.078 0.000 2.316 108 G HA2 -0.266 3.694 3.960 0.001 0.000 0.203 108 G HA3 -0.266 3.694 3.960 0.001 0.000 0.203 108 G C 1.073 175.910 174.900 -0.104 0.000 0.999 108 G CA 0.127 45.203 45.100 -0.040 0.000 0.649 108 G HN 0.595 nan 8.290 nan 0.000 0.489 109 R N 0.080 120.514 120.500 -0.110 0.000 2.066 109 R HA 0.164 4.504 4.340 0.001 0.000 0.224 109 R C 1.161 177.507 176.300 0.076 0.000 1.122 109 R CA 0.848 56.928 56.100 -0.034 0.000 0.974 109 R CB -0.071 30.184 30.300 -0.075 0.000 0.871 109 R HN 0.122 nan 8.270 nan 0.000 0.435 110 K N 1.531 121.934 120.400 0.006 0.000 2.316 110 K HA 0.149 4.470 4.320 0.001 0.000 0.289 110 K C 0.104 176.720 176.600 0.028 0.000 1.070 110 K CA 0.936 57.230 56.287 0.011 0.000 0.928 110 K CB 0.724 33.162 32.500 -0.104 0.000 1.039 110 K HN 0.375 nan 8.250 nan 0.000 0.480 111 G N 3.711 112.538 108.800 0.046 0.000 2.584 111 G HA2 -0.208 3.752 3.960 0.001 0.000 0.229 111 G HA3 -0.208 3.752 3.960 0.001 0.000 0.229 111 G C -0.785 174.128 174.900 0.023 0.000 1.320 111 G CA -0.579 44.541 45.100 0.033 0.000 0.891 111 G HN 0.549 nan 8.290 nan 0.000 0.573 112 K N 0.268 120.675 120.400 0.012 0.000 2.148 112 K HA 0.727 5.048 4.320 0.001 0.000 0.239 112 K C 0.890 177.483 176.600 -0.012 0.000 1.018 112 K CA 0.207 56.492 56.287 -0.004 0.000 0.923 112 K CB 1.296 33.791 32.500 -0.007 0.000 1.117 112 K HN 1.167 nan 8.250 nan 0.000 0.477 113 A N 1.590 124.392 122.820 -0.030 0.000 2.304 113 A HA 0.254 4.575 4.320 0.001 0.000 0.271 113 A C -0.225 177.334 177.584 -0.042 0.000 1.091 113 A CA -0.322 51.687 52.037 -0.047 0.000 0.812 113 A CB 0.224 19.190 19.000 -0.056 0.000 1.056 113 A HN 0.408 nan 8.150 nan 0.000 0.489 114 K N 1.003 121.368 120.400 -0.058 0.000 2.270 114 K HA 0.243 4.563 4.320 0.001 0.000 0.276 114 K C 1.354 177.907 176.600 -0.077 0.000 1.023 114 K CA 0.413 56.654 56.287 -0.077 0.000 0.955 114 K CB 0.657 33.075 32.500 -0.136 0.000 0.975 114 K HN 0.761 nan 8.250 nan 0.000 0.471 115 G N 2.149 110.906 108.800 -0.071 0.000 2.395 115 G HA2 -0.197 3.763 3.960 0.001 0.000 0.214 115 G HA3 -0.197 3.763 3.960 0.001 0.000 0.214 115 G C 0.834 175.693 174.900 -0.067 0.000 1.177 115 G CA 0.348 45.413 45.100 -0.058 0.000 0.794 115 G HN 0.508 nan 8.290 nan 0.000 0.532 116 D N 0.024 120.368 120.400 -0.092 0.000 2.081 116 D HA -0.055 4.586 4.640 0.001 0.000 0.194 116 D C 1.083 177.327 176.300 -0.093 0.000 0.986 116 D CA 0.575 54.519 54.000 -0.094 0.000 0.837 116 D CB 0.035 40.761 40.800 -0.123 0.000 0.985 116 D HN 0.166 nan 8.370 nan 0.000 0.448 117 I N 2.254 122.745 120.570 -0.133 0.000 2.337 117 I HA 0.225 4.395 4.170 0.001 0.000 0.285 117 I C -2.561 173.504 176.117 -0.087 0.000 1.041 117 I CA -2.161 59.076 61.300 -0.106 0.000 1.199 117 I CB 1.008 38.931 38.000 -0.128 0.000 1.370 117 I HN -0.139 nan 8.210 nan 0.000 0.470 118 P HA 0.387 nan 4.420 nan 0.000 0.279 118 P C 0.464 177.756 177.300 -0.012 0.000 1.276 118 P CA 0.508 63.587 63.100 -0.035 0.000 0.801 118 P CB 1.454 33.140 31.700 -0.024 0.000 1.127 119 G N -0.797 108.003 108.800 0.000 0.000 2.527 119 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 119 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 119 G C 0.132 175.066 174.900 0.057 0.000 1.177 119 G CA 0.193 45.312 45.100 0.032 0.000 0.695 119 G HN 0.753 nan 8.290 nan 0.000 0.517 120 V N 0.062 120.005 119.914 0.049 0.000 2.555 120 V HA 0.759 4.879 4.120 0.001 0.000 0.286 120 V C 0.741 176.829 176.094 -0.010 0.000 1.044 120 V CA 0.570 62.923 62.300 0.090 0.000 1.026 120 V CB 1.145 33.040 31.823 0.120 0.000 0.981 120 V HN 1.077 nan 8.190 nan 0.000 0.480 121 R N 2.661 123.092 120.500 -0.115 0.000 2.490 121 R HA 0.450 4.790 4.340 0.001 0.000 0.410 121 R C -1.451 174.446 176.300 -0.672 0.000 0.876 121 R CA -0.415 55.475 56.100 -0.350 0.000 1.061 121 R CB -0.118 29.928 30.300 -0.424 0.000 1.553 121 R HN 0.550 nan 8.270 nan 0.000 0.593 122 F N 0.858 120.882 119.950 0.123 0.000 2.581 122 F HA 0.515 5.042 4.527 0.000 0.000 0.311 122 F C -0.314 175.579 175.800 0.155 0.000 1.113 122 F CA -0.893 57.187 58.000 0.132 0.000 0.935 122 F CB 2.465 41.511 39.000 0.078 0.000 1.232 122 F HN -0.113 nan 8.300 nan 0.000 0.445 123 K N 1.722 122.328 120.400 0.344 0.000 2.318 123 K HA 0.802 5.122 4.320 0.001 0.000 0.249 123 K C -1.528 175.142 176.600 0.117 0.000 0.942 123 K CA -0.719 55.672 56.287 0.174 0.000 0.808 123 K CB 2.213 34.705 32.500 -0.013 0.000 1.189 123 K HN 0.500 nan 8.250 nan 0.000 0.428 124 V N 3.662 123.570 119.914 -0.009 0.000 2.546 124 V HA 0.218 4.338 4.120 0.001 0.000 0.284 124 V C -0.094 175.971 176.094 -0.049 0.000 1.050 124 V CA -0.700 61.580 62.300 -0.033 0.000 0.981 124 V CB 1.469 33.245 31.823 -0.079 0.000 0.990 124 V HN 0.508 nan 8.190 nan 0.000 0.474 125 V N 4.576 124.466 119.914 -0.040 0.000 2.716 125 V HA 0.439 4.559 4.120 0.001 0.000 0.304 125 V C -0.008 176.071 176.094 -0.025 0.000 1.053 125 V CA -1.082 61.192 62.300 -0.044 0.000 0.984 125 V CB 1.642 33.398 31.823 -0.111 0.000 1.021 125 V HN 0.840 nan 8.190 nan 0.000 0.467 126 K N 1.483 121.888 120.400 0.009 0.000 2.118 126 K HA 0.513 4.833 4.320 0.001 0.000 0.267 126 K C 0.039 176.673 176.600 0.057 0.000 0.991 126 K CA -0.515 55.805 56.287 0.055 0.000 0.916 126 K CB 1.186 33.762 32.500 0.127 0.000 1.041 126 K HN 0.909 nan 8.250 nan 0.000 0.455 127 V N -0.236 119.706 119.914 0.047 0.000 5.678 127 V HA -0.243 3.877 4.120 0.001 0.000 0.205 127 V C -0.577 175.522 176.094 0.009 0.000 0.703 127 V CA 0.739 63.044 62.300 0.009 0.000 0.545 127 V CB -2.728 29.092 31.823 -0.005 0.000 0.202 127 V HN 0.798 nan 8.190 nan 0.000 0.481 128 S N -0.447 115.251 115.700 -0.004 0.000 2.671 128 S HA 1.043 5.514 4.470 0.001 0.000 0.277 128 S C 0.233 174.828 174.600 -0.009 0.000 1.165 128 S CA -0.066 58.130 58.200 -0.006 0.000 0.822 128 S CB 1.828 65.015 63.200 -0.021 0.000 1.150 128 S HN 2.771 nan 8.310 nan 0.000 0.479 129 G N -0.284 108.515 108.800 -0.001 0.000 2.428 129 G HA2 -0.050 3.910 3.960 0.001 0.000 0.202 129 G HA3 -0.050 3.910 3.960 0.001 0.000 0.202 129 G C 0.235 175.138 174.900 0.006 0.000 1.247 129 G CA -0.174 44.929 45.100 0.004 0.000 1.020 129 G HN 1.470 nan 8.290 nan 0.000 0.529 130 V N 0.204 120.120 119.914 0.004 0.000 2.379 130 V HA 0.027 4.147 4.120 0.001 0.000 0.243 130 V C 2.836 178.927 176.094 -0.004 0.000 1.035 130 V CA 2.922 65.223 62.300 0.002 0.000 1.035 130 V CB -0.242 31.583 31.823 0.002 0.000 0.673 130 V HN 0.733 nan 8.190 nan 0.000 0.457 131 S N -1.037 114.660 115.700 -0.005 0.000 2.439 131 S HA 0.162 4.632 4.470 0.001 0.000 0.224 131 S C 0.543 175.133 174.600 -0.018 0.000 1.029 131 S CA 0.016 58.210 58.200 -0.009 0.000 0.946 131 S CB 0.015 63.214 63.200 -0.001 0.000 0.797 131 S HN 0.324 nan 8.310 nan 0.000 0.504 132 L N 0.997 122.211 121.223 -0.015 0.000 3.573 132 L HA -0.152 4.188 4.340 0.001 0.000 0.578 132 L C 0.569 177.419 176.870 -0.033 0.000 1.299 132 L CA 0.189 55.012 54.840 -0.029 0.000 0.914 132 L CB -1.913 40.116 42.059 -0.050 0.000 1.563 132 L HN 0.269 nan 8.230 nan 0.000 0.860 133 L N -0.688 120.544 121.223 0.015 0.000 2.200 133 L HA 0.323 4.663 4.340 0.001 0.000 0.200 133 L C 1.714 178.674 176.870 0.150 0.000 1.072 133 L CA 0.799 55.686 54.840 0.080 0.000 0.787 133 L CB -0.012 42.147 42.059 0.166 0.000 0.957 133 L HN 0.607 nan 8.230 nan 0.000 0.459 134 A N 1.302 124.192 122.820 0.115 0.000 2.492 134 A HA 0.366 4.686 4.320 0.001 0.000 0.254 134 A C 0.007 177.622 177.584 0.051 0.000 1.091 134 A CA -0.099 52.006 52.037 0.113 0.000 0.768 134 A CB -0.149 18.869 19.000 0.029 0.000 1.028 134 A HN 0.192 nan 8.150 nan 0.000 0.498 135 L N 1.357 122.620 121.223 0.067 0.000 2.469 135 L HA 0.457 4.797 4.340 0.001 0.000 0.253 135 L C 0.755 177.669 176.870 0.074 0.000 1.143 135 L CA -0.914 53.904 54.840 -0.037 0.000 0.804 135 L CB 0.462 42.491 42.059 -0.051 0.000 1.214 135 L HN 1.024 nan 8.230 nan 0.000 0.476 136 W N -0.065 121.236 121.300 0.000 0.000 2.154 136 W HA 0.428 5.088 4.660 0.001 0.000 0.486 136 W C -0.682 175.826 176.519 -0.018 0.000 1.940 136 W CA -1.727 55.610 57.345 -0.014 0.000 2.166 136 W CB -0.425 29.027 29.460 -0.013 0.000 1.738 136 W HN 0.149 nan 8.180 nan 0.000 0.741 137 K N 1.843 122.397 120.400 0.256 0.000 2.312 137 K HA 0.145 4.465 4.320 0.001 0.000 0.287 137 K C 0.041 176.678 176.600 0.061 0.000 1.062 137 K CA -0.198 56.139 56.287 0.085 0.000 0.934 137 K CB 0.662 33.145 32.500 -0.029 0.000 1.027 137 K HN 0.502 nan 8.250 nan 0.000 0.478 138 E N 1.885 122.155 120.200 0.118 0.000 2.264 138 E HA 0.314 4.664 4.350 0.001 0.000 0.260 138 E C -0.623 176.003 176.600 0.044 0.000 0.961 138 E CA -1.097 55.375 56.400 0.121 0.000 0.834 138 E CB 1.206 31.011 29.700 0.176 0.000 1.230 138 E HN 0.370 nan 8.360 nan 0.000 0.412 139 K N -0.767 119.656 120.400 0.037 0.000 3.341 139 K HA -0.254 4.066 4.320 0.001 0.000 0.305 139 K C -0.813 175.784 176.600 -0.006 0.000 1.270 139 K CA 1.543 57.840 56.287 0.017 0.000 0.897 139 K CB -1.886 30.626 32.500 0.021 0.000 1.264 139 K HN 0.681 nan 8.250 nan 0.000 0.468 140 K N 0.012 120.394 120.400 -0.030 0.000 2.482 140 K HA 0.520 4.840 4.320 0.001 0.000 0.257 140 K C -0.581 175.977 176.600 -0.070 0.000 0.969 140 K CA -0.995 55.265 56.287 -0.045 0.000 0.842 140 K CB 1.524 33.995 32.500 -0.049 0.000 1.359 140 K HN 0.006 nan 8.250 nan 0.000 0.441 141 E N 0.308 120.470 120.200 -0.063 0.000 3.521 141 E HA 0.144 4.495 4.350 0.001 0.000 0.183 141 E C -0.948 175.613 176.600 -0.064 0.000 0.981 141 E CA -0.747 55.610 56.400 -0.071 0.000 1.349 141 E CB 0.025 29.694 29.700 -0.052 0.000 1.102 141 E HN 0.641 nan 8.360 nan 0.000 0.449 142 K N 0.151 120.512 120.400 -0.066 0.000 2.155 142 K HA 0.530 4.851 4.320 0.001 0.000 0.237 142 K C -1.832 174.722 176.600 -0.076 0.000 1.040 142 K CA -1.612 54.641 56.287 -0.058 0.000 0.912 142 K CB -0.294 32.178 32.500 -0.046 0.000 1.137 142 K HN -0.160 nan 8.250 nan 0.000 0.498 143 P HA 0.023 nan 4.420 nan 0.000 0.271 143 P C 0.009 177.255 177.300 -0.091 0.000 1.233 143 P CA -0.354 62.702 63.100 -0.073 0.000 0.789 143 P CB 0.647 32.318 31.700 -0.047 0.000 0.951 144 R N 0.581 121.016 120.500 -0.107 0.000 2.124 144 R HA -0.001 4.339 4.340 0.001 0.000 0.215 144 R C 0.985 177.222 176.300 -0.106 0.000 1.145 144 R CA 0.965 56.976 56.100 -0.149 0.000 0.898 144 R CB -1.289 28.915 30.300 -0.160 0.000 0.790 144 R HN 0.746 nan 8.270 nan 0.000 0.458 145 S N 0.000 115.664 115.700 -0.060 0.000 2.498 145 S HA 0.000 4.470 4.470 0.001 0.000 0.327 145 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 145 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517