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 1knz_1_B DATA FIRST_RESID 2 DATA SEQUENCE GSMESTQQMA VSIINSSFEA AVVAATSALE NMGIEYDYQD IYSRVKNKFD DATA SEQUENCE FVMDDSGVKN NPIGKAITID QALNXXXXXX XXXXXXXXDT SRPAKLDEDV DATA SEQUENCE NKLRMMLSSK GIDQKMRVLN ACFSVKRIPG KSSSIIKCTK LMRDKLERGE DATA SEQUENCE VE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.102 45.100 0.003 0.000 0.502 3 S N -0.841 114.861 115.700 0.003 0.000 2.603 3 S HA 0.222 4.687 4.470 -0.009 0.000 0.232 3 S C 1.689 176.291 174.600 0.003 0.000 1.016 3 S CA -0.240 57.962 58.200 0.003 0.000 0.976 3 S CB -0.170 63.032 63.200 0.003 0.000 0.921 3 S HN 0.182 nan 8.310 nan 0.000 0.516 4 M N 1.614 121.216 119.600 0.003 0.000 2.776 4 M HA 0.137 4.612 4.480 -0.009 0.000 0.233 4 M C 0.302 176.603 176.300 0.003 0.000 1.078 4 M CA 0.910 56.212 55.300 0.002 0.000 1.058 4 M CB -0.488 32.113 32.600 0.002 0.000 1.611 4 M HN 0.412 nan 8.290 nan 0.000 0.541 5 E N -1.342 118.860 120.200 0.004 0.000 2.921 5 E HA 0.053 4.398 4.350 -0.009 0.000 0.203 5 E C 1.288 177.891 176.600 0.006 0.000 0.975 5 E CA 0.027 56.430 56.400 0.004 0.000 1.225 5 E CB 0.499 30.202 29.700 0.005 0.000 1.048 5 E HN 0.397 nan 8.360 nan 0.000 0.477 6 S N 0.049 115.752 115.700 0.005 0.000 2.370 6 S HA -0.216 4.249 4.470 -0.009 0.000 0.226 6 S C 1.985 176.589 174.600 0.007 0.000 1.033 6 S CA 1.840 60.043 58.200 0.006 0.000 1.011 6 S CB -0.566 62.637 63.200 0.005 0.000 0.852 6 S HN 0.122 nan 8.310 nan 0.000 0.457 7 T N 1.899 116.457 114.554 0.006 0.000 2.777 7 T HA -0.096 4.249 4.350 -0.009 0.000 0.266 7 T C 1.973 176.678 174.700 0.008 0.000 1.040 7 T CA 1.453 63.556 62.100 0.006 0.000 1.141 7 T CB -0.434 68.437 68.868 0.005 0.000 0.868 7 T HN 0.648 nan 8.240 nan 0.000 0.444 8 Q N 0.800 120.605 119.800 0.007 0.000 2.119 8 Q HA -0.140 4.194 4.340 -0.009 0.000 0.201 8 Q C 2.320 178.327 176.000 0.012 0.000 0.972 8 Q CA 1.217 57.025 55.803 0.008 0.000 0.847 8 Q CB -0.097 28.644 28.738 0.006 0.000 0.903 8 Q HN 0.589 nan 8.270 nan 0.000 0.433 9 Q N -0.147 119.660 119.800 0.012 0.000 2.084 9 Q HA -0.174 4.160 4.340 -0.009 0.000 0.202 9 Q C 2.159 178.169 176.000 0.018 0.000 0.978 9 Q CA 1.526 57.338 55.803 0.015 0.000 0.844 9 Q CB -0.221 28.525 28.738 0.013 0.000 0.898 9 Q HN 0.469 nan 8.270 nan 0.000 0.426 10 M N 0.455 120.064 119.600 0.016 0.000 2.132 10 M HA -0.100 4.375 4.480 -0.009 0.000 0.263 10 M C 1.982 178.295 176.300 0.021 0.000 1.065 10 M CA 1.814 57.124 55.300 0.017 0.000 1.122 10 M CB -0.338 32.270 32.600 0.014 0.000 1.365 10 M HN 0.204 nan 8.290 nan 0.000 0.411 11 A N -0.320 122.511 122.820 0.019 0.000 2.015 11 A HA -0.061 4.253 4.320 -0.009 0.000 0.219 11 A C 2.084 179.686 177.584 0.030 0.000 1.163 11 A CA 1.503 53.552 52.037 0.021 0.000 0.646 11 A CB -0.889 18.120 19.000 0.015 0.000 0.806 11 A HN 0.417 nan 8.150 nan 0.000 0.448 12 V N 0.862 120.794 119.914 0.030 0.000 2.667 12 V HA -0.176 3.938 4.120 -0.009 0.000 0.252 12 V C 2.836 178.962 176.094 0.053 0.000 1.065 12 V CA 2.003 64.327 62.300 0.040 0.000 1.083 12 V CB -0.569 31.274 31.823 0.032 0.000 0.692 12 V HN 0.814 nan 8.190 nan 0.000 0.468 13 S N -0.211 115.516 115.700 0.046 0.000 2.469 13 S HA -0.097 4.368 4.470 -0.009 0.000 0.238 13 S C 1.855 176.489 174.600 0.058 0.000 0.998 13 S CA 1.208 59.438 58.200 0.049 0.000 0.957 13 S CB -0.561 62.661 63.200 0.037 0.000 0.764 13 S HN 0.567 nan 8.310 nan 0.000 0.514 14 I N 0.251 120.857 120.570 0.060 0.000 2.286 14 I HA -0.084 4.081 4.170 -0.009 0.000 0.245 14 I C 2.095 178.280 176.117 0.114 0.000 1.104 14 I CA 0.963 62.306 61.300 0.070 0.000 1.397 14 I CB -0.236 37.800 38.000 0.059 0.000 1.072 14 I HN 0.274 nan 8.210 nan 0.000 0.417 15 I N 0.765 121.418 120.570 0.139 0.000 2.193 15 I HA -0.232 3.933 4.170 -0.009 0.000 0.240 15 I C 2.180 178.426 176.117 0.216 0.000 1.084 15 I CA 1.402 62.854 61.300 0.253 0.000 1.365 15 I CB -0.734 37.396 38.000 0.217 0.000 1.064 15 I HN 0.172 nan 8.210 nan 0.000 0.410 16 N N 0.215 118.997 118.700 0.137 0.000 2.069 16 N HA -0.158 4.576 4.740 -0.009 0.000 0.191 16 N C 2.033 177.605 175.510 0.103 0.000 1.031 16 N CA 1.729 54.852 53.050 0.122 0.000 0.852 16 N CB -0.603 37.943 38.487 0.099 0.000 1.018 16 N HN 0.210 nan 8.380 nan 0.000 0.423 17 S N 0.266 116.006 115.700 0.066 0.000 2.402 17 S HA -0.013 4.452 4.470 -0.009 0.000 0.229 17 S C 2.107 176.697 174.600 -0.017 0.000 1.021 17 S CA 0.765 58.981 58.200 0.027 0.000 0.974 17 S CB -0.139 63.077 63.200 0.027 0.000 0.800 17 S HN 0.312 nan 8.310 nan 0.000 0.484 18 S N 1.121 116.822 115.700 0.002 0.000 2.368 18 S HA -0.045 4.420 4.470 -0.009 0.000 0.224 18 S C 1.515 175.971 174.600 -0.241 0.000 1.029 18 S CA 0.959 59.136 58.200 -0.038 0.000 0.988 18 S CB -0.406 62.863 63.200 0.115 0.000 0.838 18 S HN 0.619 nan 8.310 nan 0.000 0.462 19 F N 2.884 122.490 119.950 -0.574 0.000 2.134 19 F HA -0.098 4.413 4.527 -0.027 0.000 0.299 19 F C 2.213 177.759 175.800 -0.424 0.000 1.097 19 F CA 1.388 58.890 58.000 -0.830 0.000 1.264 19 F CB -0.318 38.203 39.000 -0.799 0.000 1.001 19 F HN 0.043 nan 8.300 nan 0.000 0.479 20 E N 0.723 120.672 120.200 -0.417 0.000 2.106 20 E HA -0.145 4.200 4.350 -0.009 0.000 0.192 20 E C 2.455 178.873 176.600 -0.304 0.000 0.984 20 E CA 1.100 57.277 56.400 -0.372 0.000 0.806 20 E CB -0.901 28.740 29.700 -0.098 0.000 0.750 20 E HN 0.498 nan 8.360 nan 0.000 0.458 21 A N 1.581 124.266 122.820 -0.225 0.000 1.883 21 A HA -0.130 4.184 4.320 -0.009 0.000 0.217 21 A C 2.440 179.902 177.584 -0.204 0.000 1.186 21 A CA 2.233 54.174 52.037 -0.160 0.000 0.624 21 A CB -0.640 18.299 19.000 -0.103 0.000 0.822 21 A HN 0.274 nan 8.150 nan 0.000 0.444 22 A N -0.663 121.986 122.820 -0.286 0.000 1.902 22 A HA 0.012 4.326 4.320 -0.009 0.000 0.217 22 A C 2.241 179.628 177.584 -0.328 0.000 1.181 22 A CA 1.791 53.662 52.037 -0.277 0.000 0.623 22 A CB -0.917 17.909 19.000 -0.290 0.000 0.818 22 A HN 0.393 nan 8.150 nan 0.000 0.443 23 V N -0.368 119.254 119.914 -0.488 0.000 2.295 23 V HA -0.236 3.879 4.120 -0.009 0.000 0.246 23 V C 2.586 178.531 176.094 -0.249 0.000 1.049 23 V CA 1.988 64.023 62.300 -0.441 0.000 1.024 23 V CB -0.852 30.644 31.823 -0.545 0.000 0.648 23 V HN 0.373 nan 8.190 nan 0.000 0.447 24 V N 0.394 120.202 119.914 -0.177 0.000 2.255 24 V HA -0.310 3.804 4.120 -0.009 0.000 0.247 24 V C 2.746 178.781 176.094 -0.098 0.000 1.051 24 V CA 2.215 64.465 62.300 -0.083 0.000 1.018 24 V CB -1.294 30.494 31.823 -0.059 0.000 0.641 24 V HN 0.567 nan 8.190 nan 0.000 0.445 25 A N 0.006 122.756 122.820 -0.117 0.000 1.873 25 A HA -0.218 4.097 4.320 -0.009 0.000 0.218 25 A C 2.439 179.951 177.584 -0.119 0.000 1.193 25 A CA 2.684 54.661 52.037 -0.099 0.000 0.629 25 A CB -1.009 17.935 19.000 -0.093 0.000 0.826 25 A HN 0.614 nan 8.150 nan 0.000 0.447 26 A N -0.484 122.240 122.820 -0.160 0.000 1.858 26 A HA -0.117 4.197 4.320 -0.009 0.000 0.216 26 A C 2.508 179.930 177.584 -0.270 0.000 1.190 26 A CA 2.948 54.872 52.037 -0.190 0.000 0.617 26 A CB -1.596 17.281 19.000 -0.205 0.000 0.827 26 A HN 0.839 nan 8.150 nan 0.000 0.443 27 T N -2.942 111.413 114.554 -0.331 0.000 2.708 27 T HA -0.165 4.180 4.350 -0.009 0.000 0.266 27 T C 2.106 176.619 174.700 -0.311 0.000 1.037 27 T CA 2.012 63.787 62.100 -0.543 0.000 1.146 27 T CB -0.790 67.898 68.868 -0.300 0.000 0.865 27 T HN 0.322 nan 8.240 nan 0.000 0.435 28 S N 1.378 117.005 115.700 -0.122 0.000 2.356 28 S HA -0.008 4.457 4.470 -0.009 0.000 0.223 28 S C 2.499 177.078 174.600 -0.034 0.000 1.032 28 S CA 1.375 59.555 58.200 -0.032 0.000 1.005 28 S CB -1.039 62.150 63.200 -0.018 0.000 0.867 28 S HN 0.753 nan 8.310 nan 0.000 0.449 29 A N 1.554 124.334 122.820 -0.066 0.000 1.865 29 A HA -0.047 4.267 4.320 -0.009 0.000 0.217 29 A C 2.197 179.763 177.584 -0.031 0.000 1.191 29 A CA 1.696 53.706 52.037 -0.045 0.000 0.623 29 A CB -0.977 17.990 19.000 -0.056 0.000 0.826 29 A HN 0.570 nan 8.150 nan 0.000 0.444 30 L N -0.954 120.226 121.223 -0.072 0.000 2.012 30 L HA -0.253 4.082 4.340 -0.009 0.000 0.210 30 L C 2.695 179.620 176.870 0.091 0.000 1.073 30 L CA 2.015 56.846 54.840 -0.015 0.000 0.748 30 L CB -0.644 41.357 42.059 -0.096 0.000 0.891 30 L HN 0.590 nan 8.230 nan 0.000 0.431 31 E N 0.423 120.705 120.200 0.136 0.000 2.085 31 E HA -0.253 4.091 4.350 -0.009 0.000 0.194 31 E C 1.838 178.500 176.600 0.104 0.000 0.994 31 E CA 1.538 58.065 56.400 0.211 0.000 0.801 31 E CB 0.076 29.924 29.700 0.246 0.000 0.743 31 E HN 0.437 nan 8.360 nan 0.000 0.453 32 N N -0.144 118.593 118.700 0.061 0.000 2.381 32 N HA -0.105 4.629 4.740 -0.009 0.000 0.182 32 N C 1.334 176.864 175.510 0.035 0.000 1.025 32 N CA 0.961 54.034 53.050 0.039 0.000 0.888 32 N CB -0.044 38.456 38.487 0.022 0.000 0.965 32 N HN 0.322 nan 8.380 nan 0.000 0.438 33 M N -1.142 118.482 119.600 0.040 0.000 2.561 33 M HA 0.146 4.620 4.480 -0.009 0.000 0.238 33 M C 1.079 177.404 176.300 0.042 0.000 1.131 33 M CA 0.327 55.648 55.300 0.034 0.000 1.046 33 M CB 0.314 32.932 32.600 0.030 0.000 1.532 33 M HN 0.228 nan 8.290 nan 0.000 0.497 34 G N 1.261 110.093 108.800 0.055 0.000 2.205 34 G HA2 -0.253 3.702 3.960 -0.009 0.000 0.261 34 G HA3 -0.253 3.702 3.960 -0.009 0.000 0.261 34 G C 0.054 174.989 174.900 0.059 0.000 0.980 34 G CA -0.228 44.902 45.100 0.049 0.000 0.632 34 G HN 0.351 nan 8.290 nan 0.000 0.533 35 I N 2.155 122.773 120.570 0.082 0.000 2.588 35 I HA 0.534 4.698 4.170 -0.009 0.000 0.283 35 I C 0.939 177.136 176.117 0.134 0.000 1.119 35 I CA 0.548 61.905 61.300 0.094 0.000 1.419 35 I CB 0.546 38.605 38.000 0.097 0.000 1.394 35 I HN 0.455 nan 8.210 nan 0.000 0.562 36 E N 6.450 126.693 120.200 0.072 0.000 2.331 36 E HA 0.527 4.872 4.350 -0.009 0.000 0.272 36 E C -0.989 175.654 176.600 0.071 0.000 1.036 36 E CA -0.341 56.056 56.400 -0.004 0.000 0.864 36 E CB 0.942 30.621 29.700 -0.035 0.000 1.035 36 E HN 0.562 nan 8.360 nan 0.000 0.408 37 Y N -1.561 118.757 120.300 0.030 0.000 2.638 37 Y HA 0.599 5.146 4.550 -0.005 0.000 0.335 37 Y C -1.163 174.768 175.900 0.050 0.000 1.155 37 Y CA -1.901 56.218 58.100 0.033 0.000 1.046 37 Y CB 1.519 39.996 38.460 0.029 0.000 1.303 37 Y HN 0.424 nan 8.280 nan 0.000 0.460 38 D N 1.002 121.557 120.400 0.260 0.000 2.392 38 D HA 0.140 4.775 4.640 -0.009 0.000 0.228 38 D C 0.392 176.909 176.300 0.362 0.000 1.074 38 D CA -0.531 53.586 54.000 0.195 0.000 0.838 38 D CB 0.578 41.449 40.800 0.119 0.000 1.067 38 D HN 0.622 nan 8.370 nan 0.000 0.511 39 Y N 3.618 124.087 120.300 0.281 0.000 2.062 39 Y HA -0.363 4.176 4.550 -0.018 0.000 0.276 39 Y C 2.472 178.486 175.900 0.190 0.000 1.189 39 Y CA 3.467 61.740 58.100 0.289 0.000 1.130 39 Y CB -0.574 37.993 38.460 0.178 0.000 0.959 39 Y HN 0.584 nan 8.280 nan 0.000 0.499 40 Q N -0.006 119.923 119.800 0.214 0.000 2.124 40 Q HA -0.229 4.106 4.340 -0.009 0.000 0.202 40 Q C 1.871 177.939 176.000 0.112 0.000 0.977 40 Q CA 2.029 57.898 55.803 0.112 0.000 0.850 40 Q CB -1.331 27.465 28.738 0.098 0.000 0.901 40 Q HN 0.764 nan 8.270 nan 0.000 0.429 41 D N -0.391 120.072 120.400 0.106 0.000 2.097 41 D HA -0.121 4.514 4.640 -0.009 0.000 0.195 41 D C 1.697 178.028 176.300 0.051 0.000 0.989 41 D CA 1.524 55.576 54.000 0.086 0.000 0.827 41 D CB 0.006 40.860 40.800 0.090 0.000 0.966 41 D HN 0.444 nan 8.370 nan 0.000 0.456 42 I N 0.205 120.780 120.570 0.008 0.000 2.315 42 I HA -0.194 3.970 4.170 -0.009 0.000 0.248 42 I C 2.112 178.166 176.117 -0.105 0.000 1.117 42 I CA 0.961 62.209 61.300 -0.086 0.000 1.404 42 I CB -1.441 36.433 38.000 -0.210 0.000 1.071 42 I HN 0.232 nan 8.210 nan 0.000 0.419 43 Y N 1.593 121.725 120.300 -0.281 0.000 2.128 43 Y HA -0.306 4.240 4.550 -0.006 0.000 0.284 43 Y C 3.095 178.996 175.900 0.001 0.000 1.154 43 Y CA 2.311 60.268 58.100 -0.238 0.000 1.149 43 Y CB -0.168 38.117 38.460 -0.292 0.000 0.976 43 Y HN 0.100 nan 8.280 nan 0.000 0.505 44 S N -0.151 115.693 115.700 0.240 0.000 2.382 44 S HA -0.185 4.279 4.470 -0.009 0.000 0.228 44 S C 2.054 176.705 174.600 0.085 0.000 1.027 44 S CA 1.463 59.773 58.200 0.183 0.000 0.991 44 S CB -0.270 63.029 63.200 0.164 0.000 0.823 44 S HN 0.550 nan 8.310 nan 0.000 0.469 45 R N 0.088 120.616 120.500 0.047 0.000 2.075 45 R HA 0.007 4.341 4.340 -0.009 0.000 0.232 45 R C 2.289 178.608 176.300 0.031 0.000 1.126 45 R CA 1.462 57.578 56.100 0.026 0.000 0.963 45 R CB -0.597 29.705 30.300 0.002 0.000 0.858 45 R HN 0.299 nan 8.270 nan 0.000 0.435 46 V N 1.471 121.384 119.914 -0.002 0.000 2.295 46 V HA -0.291 3.824 4.120 -0.009 0.000 0.246 46 V C 2.348 178.547 176.094 0.175 0.000 1.049 46 V CA 1.844 64.154 62.300 0.017 0.000 1.024 46 V CB -0.431 31.297 31.823 -0.158 0.000 0.648 46 V HN 0.305 nan 8.190 nan 0.000 0.447 47 K N -0.019 120.496 120.400 0.192 0.000 2.057 47 K HA -0.200 4.114 4.320 -0.009 0.000 0.207 47 K C 2.129 178.812 176.600 0.139 0.000 1.049 47 K CA 1.604 57.985 56.287 0.156 0.000 0.931 47 K CB -0.211 32.275 32.500 -0.023 0.000 0.714 47 K HN 0.447 nan 8.250 nan 0.000 0.440 48 N N 0.914 119.679 118.700 0.108 0.000 2.069 48 N HA -0.200 4.534 4.740 -0.009 0.000 0.191 48 N C 1.771 177.358 175.510 0.129 0.000 1.031 48 N CA 1.411 54.518 53.050 0.094 0.000 0.852 48 N CB -0.120 38.400 38.487 0.055 0.000 1.018 48 N HN 0.129 nan 8.380 nan 0.000 0.423 49 K N 0.799 121.279 120.400 0.134 0.000 2.031 49 K HA -0.045 4.270 4.320 -0.009 0.000 0.205 49 K C 1.968 178.702 176.600 0.223 0.000 1.049 49 K CA 0.853 57.230 56.287 0.151 0.000 0.939 49 K CB -0.862 31.704 32.500 0.110 0.000 0.717 49 K HN 0.055 nan 8.250 nan 0.000 0.438 50 F N 1.711 121.714 119.950 0.089 0.000 2.095 50 F HA -0.196 4.345 4.527 0.023 0.000 0.298 50 F C 1.511 177.342 175.800 0.051 0.000 1.104 50 F CA 2.127 60.176 58.000 0.081 0.000 1.232 50 F CB -0.398 38.678 39.000 0.125 0.000 0.987 50 F HN 0.135 nan 8.300 nan 0.000 0.475 51 D N -0.128 120.346 120.400 0.124 0.000 2.117 51 D HA -0.227 4.408 4.640 -0.009 0.000 0.197 51 D C 2.079 178.343 176.300 -0.060 0.000 0.987 51 D CA 1.477 55.461 54.000 -0.027 0.000 0.829 51 D CB -0.800 40.024 40.800 0.039 0.000 0.961 51 D HN 0.373 nan 8.370 nan 0.000 0.460 52 F N 1.142 121.047 119.950 -0.076 0.000 2.095 52 F HA -0.218 4.302 4.527 -0.012 0.000 0.298 52 F C 2.148 177.886 175.800 -0.103 0.000 1.104 52 F CA 1.126 59.083 58.000 -0.071 0.000 1.232 52 F CB -0.240 38.738 39.000 -0.036 0.000 0.987 52 F HN -0.198 nan 8.300 nan 0.000 0.475 53 V N 0.250 120.100 119.914 -0.107 0.000 2.323 53 V HA -0.306 3.808 4.120 -0.009 0.000 0.244 53 V C 2.832 178.738 176.094 -0.313 0.000 1.041 53 V CA 2.545 64.723 62.300 -0.204 0.000 1.025 53 V CB -0.963 30.829 31.823 -0.051 0.000 0.656 53 V HN 0.487 nan 8.190 nan 0.000 0.451 54 M N -0.022 119.336 119.600 -0.403 0.000 2.287 54 M HA 0.076 4.550 4.480 -0.009 0.000 0.266 54 M C 1.519 177.635 176.300 -0.307 0.000 1.079 54 M CA 2.184 57.248 55.300 -0.392 0.000 1.146 54 M CB -0.869 31.370 32.600 -0.603 0.000 1.374 54 M HN 0.457 nan 8.290 nan 0.000 0.435 55 D N 1.139 121.356 120.400 -0.305 0.000 3.060 55 D HA 0.422 5.057 4.640 -0.009 0.000 0.245 55 D C -0.225 175.931 176.300 -0.240 0.000 1.274 55 D CA 1.209 55.077 54.000 -0.219 0.000 0.864 55 D CB -0.840 39.864 40.800 -0.160 0.000 1.073 55 D HN 0.655 nan 8.370 nan 0.000 0.473 56 D N -0.515 119.709 120.400 -0.293 0.000 4.100 56 D HA 0.206 4.841 4.640 -0.009 0.000 0.215 56 D C 0.392 176.490 176.300 -0.337 0.000 1.464 56 D CA 0.215 54.014 54.000 -0.336 0.000 1.161 56 D CB -1.030 39.450 40.800 -0.533 0.000 1.250 56 D HN 0.250 nan 8.370 nan 0.000 0.864 57 S N -1.863 113.700 115.700 -0.227 0.000 2.436 57 S HA 0.435 4.900 4.470 -0.009 0.000 0.207 57 S C 1.994 176.516 174.600 -0.130 0.000 0.847 57 S CA 1.562 59.656 58.200 -0.178 0.000 1.623 57 S CB -0.439 62.647 63.200 -0.189 0.000 1.267 57 S HN 2.175 nan 8.310 nan 0.000 0.591 58 G N 1.080 109.802 108.800 -0.129 0.000 2.189 58 G HA2 -0.312 3.643 3.960 -0.009 0.000 0.267 58 G HA3 -0.312 3.643 3.960 -0.009 0.000 0.267 58 G C 0.630 175.477 174.900 -0.089 0.000 0.975 58 G CA 0.428 45.470 45.100 -0.097 0.000 0.644 58 G HN 1.289 nan 8.290 nan 0.000 0.537 59 V N 0.288 120.138 119.914 -0.106 0.000 3.590 59 V HA 0.152 4.266 4.120 -0.009 0.000 0.272 59 V C 2.095 178.140 176.094 -0.082 0.000 1.233 59 V CA 2.263 64.510 62.300 -0.089 0.000 1.182 59 V CB 0.143 31.910 31.823 -0.094 0.000 0.901 59 V HN 0.621 nan 8.190 nan 0.000 0.485 60 K N 0.797 121.144 120.400 -0.087 0.000 2.403 60 K HA 0.029 4.344 4.320 -0.009 0.000 0.199 60 K C 1.846 178.417 176.600 -0.047 0.000 1.199 60 K CA 0.716 56.964 56.287 -0.066 0.000 0.924 60 K CB 0.124 32.574 32.500 -0.083 0.000 1.137 60 K HN 0.373 nan 8.250 nan 0.000 0.510 61 N N 1.418 120.085 118.700 -0.055 0.000 2.244 61 N HA -0.182 4.553 4.740 -0.009 0.000 0.183 61 N C 1.692 177.181 175.510 -0.035 0.000 1.016 61 N CA 1.420 54.444 53.050 -0.043 0.000 0.866 61 N CB -0.048 38.408 38.487 -0.050 0.000 0.980 61 N HN 0.175 nan 8.380 nan 0.000 0.430 62 N N 0.136 118.812 118.700 -0.039 0.000 2.109 62 N HA 0.011 4.746 4.740 -0.009 0.000 0.188 62 N C -1.011 174.486 175.510 -0.022 0.000 1.034 62 N CA 1.130 54.162 53.050 -0.031 0.000 0.846 62 N CB -1.074 37.392 38.487 -0.035 0.000 1.010 62 N HN 0.195 nan 8.380 nan 0.000 0.425 63 P HA -0.039 nan 4.420 nan 0.000 0.215 63 P C 1.930 179.226 177.300 -0.007 0.000 1.157 63 P CA 1.924 65.017 63.100 -0.011 0.000 0.868 63 P CB -0.288 31.407 31.700 -0.007 0.000 0.788 64 I N -0.297 120.267 120.570 -0.010 0.000 2.226 64 I HA -0.100 4.065 4.170 -0.009 0.000 0.245 64 I C 2.474 178.586 176.117 -0.008 0.000 1.100 64 I CA 2.499 63.794 61.300 -0.007 0.000 1.374 64 I CB -2.155 35.840 38.000 -0.010 0.000 1.057 64 I HN 0.090 nan 8.210 nan 0.000 0.413 65 G N 0.204 108.997 108.800 -0.012 0.000 2.440 65 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.218 65 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.218 65 G C 1.860 176.755 174.900 -0.008 0.000 1.154 65 G CA 0.991 46.084 45.100 -0.012 0.000 0.767 65 G HN 0.669 nan 8.290 nan 0.000 0.552 66 K N 0.671 121.066 120.400 -0.008 0.000 2.057 66 K HA 0.066 4.381 4.320 -0.009 0.000 0.207 66 K C 2.953 179.551 176.600 -0.003 0.000 1.049 66 K CA 0.961 57.245 56.287 -0.006 0.000 0.931 66 K CB -0.259 32.238 32.500 -0.005 0.000 0.714 66 K HN 0.264 nan 8.250 nan 0.000 0.440 67 A N 1.721 124.540 122.820 -0.002 0.000 1.908 67 A HA -0.158 4.156 4.320 -0.009 0.000 0.218 67 A C 2.138 179.722 177.584 -0.000 0.000 1.181 67 A CA 1.357 53.395 52.037 0.001 0.000 0.627 67 A CB -0.639 18.363 19.000 0.003 0.000 0.818 67 A HN 0.190 nan 8.150 nan 0.000 0.445 68 I N -0.781 119.788 120.570 -0.002 0.000 2.315 68 I HA -0.186 3.979 4.170 -0.009 0.000 0.248 68 I C 2.445 178.560 176.117 -0.002 0.000 1.117 68 I CA 1.594 62.892 61.300 -0.002 0.000 1.404 68 I CB -0.601 37.397 38.000 -0.004 0.000 1.071 68 I HN 0.225 nan 8.210 nan 0.000 0.419 69 T N 1.129 115.682 114.554 -0.003 0.000 2.867 69 T HA -0.063 4.282 4.350 -0.009 0.000 0.268 69 T C 1.893 176.592 174.700 -0.002 0.000 1.057 69 T CA 1.228 63.327 62.100 -0.003 0.000 1.136 69 T CB -0.130 68.735 68.868 -0.004 0.000 0.874 69 T HN 0.249 nan 8.240 nan 0.000 0.466 70 I N 0.853 121.422 120.570 -0.001 0.000 2.286 70 I HA -0.108 4.057 4.170 -0.009 0.000 0.245 70 I C 2.260 178.377 176.117 0.000 0.000 1.104 70 I CA 0.993 62.292 61.300 -0.000 0.000 1.397 70 I CB -0.234 37.767 38.000 0.001 0.000 1.072 70 I HN 0.087 nan 8.210 nan 0.000 0.417 71 D N 0.618 121.018 120.400 0.001 0.000 2.178 71 D HA -0.177 4.457 4.640 -0.009 0.000 0.201 71 D C 2.236 178.536 176.300 0.000 0.000 0.980 71 D CA 1.121 55.122 54.000 0.001 0.000 0.842 71 D CB -0.145 40.656 40.800 0.001 0.000 0.948 71 D HN 0.436 nan 8.370 nan 0.000 0.472 72 Q N 0.183 119.983 119.800 -0.000 0.000 2.079 72 Q HA -0.056 4.279 4.340 -0.009 0.000 0.200 72 Q C 2.222 178.222 176.000 -0.001 0.000 0.974 72 Q CA 1.237 57.039 55.803 -0.001 0.000 0.840 72 Q CB -0.065 28.672 28.738 -0.001 0.000 0.898 72 Q HN 0.199 nan 8.270 nan 0.000 0.430 73 A N 0.949 123.769 122.820 -0.001 0.000 1.902 73 A HA -0.141 4.173 4.320 -0.009 0.000 0.217 73 A C 2.066 179.650 177.584 -0.000 0.000 1.181 73 A CA 1.030 53.067 52.037 -0.000 0.000 0.623 73 A CB -0.587 18.413 19.000 -0.001 0.000 0.818 73 A HN 0.261 nan 8.150 nan 0.000 0.443 74 L N -0.449 120.774 121.223 0.000 0.000 2.072 74 L HA -0.081 4.254 4.340 -0.009 0.000 0.205 74 L C 2.088 178.958 176.870 0.001 0.000 1.079 74 L CA 0.560 55.400 54.840 0.001 0.000 0.752 74 L CB -1.340 40.720 42.059 0.001 0.000 0.906 74 L HN 0.646 nan 8.230 nan 0.000 0.436 91 T N -1.113 113.444 114.554 0.005 0.000 2.985 91 T HA 0.151 4.495 4.350 -0.009 0.000 0.254 91 T C 1.634 176.339 174.700 0.008 0.000 1.021 91 T CA 0.717 62.821 62.100 0.006 0.000 0.957 91 T CB -0.114 68.758 68.868 0.006 0.000 1.047 91 T HN 0.495 nan 8.240 nan 0.000 0.511 92 S N 2.646 118.350 115.700 0.008 0.000 2.359 92 S HA -0.221 4.243 4.470 -0.009 0.000 0.223 92 S C 2.036 176.643 174.600 0.011 0.000 1.039 92 S CA 1.027 59.233 58.200 0.010 0.000 1.042 92 S CB -0.411 62.795 63.200 0.010 0.000 0.915 92 S HN 0.409 nan 8.310 nan 0.000 0.439 93 R N 2.439 122.945 120.500 0.009 0.000 2.080 93 R HA -0.021 4.313 4.340 -0.009 0.000 0.236 93 R C -1.518 174.788 176.300 0.010 0.000 1.137 93 R CA 1.246 57.352 56.100 0.010 0.000 0.943 93 R CB -1.157 29.147 30.300 0.007 0.000 0.846 93 R HN 0.412 nan 8.270 nan 0.000 0.431 94 P HA 0.190 nan 4.420 nan 0.000 0.262 94 P C -1.220 176.087 177.300 0.010 0.000 1.620 94 P CA 0.560 63.665 63.100 0.008 0.000 1.089 94 P CB 1.530 33.234 31.700 0.006 0.000 1.601 95 A N 4.004 126.832 122.820 0.013 0.000 3.091 95 A HA -0.068 4.247 4.320 -0.009 0.000 0.187 95 A C 1.701 179.298 177.584 0.021 0.000 1.645 95 A CA -0.034 52.013 52.037 0.016 0.000 1.370 95 A CB -0.633 18.377 19.000 0.016 0.000 1.098 95 A HN 0.224 nan 8.150 nan 0.000 0.374 96 K N 0.897 121.309 120.400 0.021 0.000 2.031 96 K HA 0.148 4.463 4.320 -0.009 0.000 0.205 96 K C 1.836 178.450 176.600 0.024 0.000 1.049 96 K CA 1.632 57.934 56.287 0.025 0.000 0.939 96 K CB -0.575 31.939 32.500 0.024 0.000 0.717 96 K HN 0.592 nan 8.250 nan 0.000 0.438 97 L N 1.058 122.292 121.223 0.018 0.000 2.131 97 L HA -0.202 4.133 4.340 -0.009 0.000 0.210 97 L C 2.188 179.067 176.870 0.014 0.000 1.092 97 L CA 1.234 56.082 54.840 0.014 0.000 0.759 97 L CB -0.470 41.595 42.059 0.009 0.000 0.903 97 L HN 0.168 nan 8.230 nan 0.000 0.435 98 D N 0.258 120.667 120.400 0.015 0.000 2.117 98 D HA -0.190 4.444 4.640 -0.009 0.000 0.198 98 D C 2.064 178.375 176.300 0.019 0.000 0.982 98 D CA 1.239 55.248 54.000 0.015 0.000 0.828 98 D CB 0.170 40.979 40.800 0.015 0.000 0.967 98 D HN 0.279 nan 8.370 nan 0.000 0.464 99 E N -0.226 119.989 120.200 0.025 0.000 2.106 99 E HA -0.136 4.209 4.350 -0.009 0.000 0.192 99 E C 1.531 178.150 176.600 0.032 0.000 0.984 99 E CA 1.034 57.453 56.400 0.032 0.000 0.806 99 E CB 0.035 29.761 29.700 0.043 0.000 0.750 99 E HN 0.395 nan 8.360 nan 0.000 0.458 100 D N 0.318 120.735 120.400 0.029 0.000 2.178 100 D HA -0.115 4.520 4.640 -0.009 0.000 0.202 100 D C 2.053 178.364 176.300 0.018 0.000 0.974 100 D CA 0.653 54.669 54.000 0.027 0.000 0.841 100 D CB -0.114 40.699 40.800 0.023 0.000 0.953 100 D HN 0.036 nan 8.370 nan 0.000 0.478 101 V N 1.835 121.758 119.914 0.014 0.000 2.343 101 V HA -0.227 3.888 4.120 -0.009 0.000 0.247 101 V C 2.063 178.163 176.094 0.009 0.000 1.051 101 V CA 1.434 63.739 62.300 0.009 0.000 1.036 101 V CB -0.420 31.407 31.823 0.007 0.000 0.654 101 V HN 0.147 nan 8.190 nan 0.000 0.451 102 N N 0.127 118.834 118.700 0.012 0.000 2.142 102 N HA -0.160 4.575 4.740 -0.009 0.000 0.186 102 N C 1.833 177.347 175.510 0.007 0.000 1.023 102 N CA 1.390 54.446 53.050 0.009 0.000 0.852 102 N CB -0.308 38.186 38.487 0.012 0.000 0.998 102 N HN 0.514 nan 8.380 nan 0.000 0.424 103 K N 1.037 121.445 120.400 0.013 0.000 2.002 103 K HA -0.020 4.295 4.320 -0.009 0.000 0.209 103 K C 2.054 178.660 176.600 0.010 0.000 1.048 103 K CA 0.803 57.098 56.287 0.013 0.000 0.930 103 K CB -0.133 32.385 32.500 0.031 0.000 0.714 103 K HN 0.047 nan 8.250 nan 0.000 0.438 104 L N 0.584 121.813 121.223 0.011 0.000 2.012 104 L HA -0.197 4.137 4.340 -0.009 0.000 0.210 104 L C 2.743 179.615 176.870 0.005 0.000 1.073 104 L CA 1.375 56.219 54.840 0.007 0.000 0.748 104 L CB -0.482 41.580 42.059 0.005 0.000 0.891 104 L HN 0.200 nan 8.230 nan 0.000 0.431 105 R N -0.290 120.213 120.500 0.004 0.000 2.096 105 R HA -0.191 4.144 4.340 -0.009 0.000 0.240 105 R C 2.358 178.659 176.300 0.001 0.000 1.139 105 R CA 1.787 57.889 56.100 0.003 0.000 0.952 105 R CB -0.372 29.930 30.300 0.003 0.000 0.854 105 R HN 0.364 nan 8.270 nan 0.000 0.436 106 M N -0.267 119.332 119.600 -0.002 0.000 2.117 106 M HA -0.188 4.287 4.480 -0.009 0.000 0.262 106 M C 2.401 178.698 176.300 -0.004 0.000 1.065 106 M CA 1.732 57.028 55.300 -0.008 0.000 1.114 106 M CB -0.268 32.321 32.600 -0.018 0.000 1.361 106 M HN 0.192 nan 8.290 nan 0.000 0.408 107 M N 0.131 119.732 119.600 0.002 0.000 2.108 107 M HA -0.217 4.257 4.480 -0.009 0.000 0.261 107 M C 2.138 178.444 176.300 0.010 0.000 1.066 107 M CA 1.656 56.963 55.300 0.011 0.000 1.107 107 M CB -0.431 32.177 32.600 0.013 0.000 1.356 107 M HN 0.273 nan 8.290 nan 0.000 0.406 108 L N -1.252 119.975 121.223 0.006 0.000 2.027 108 L HA -0.199 4.136 4.340 -0.009 0.000 0.206 108 L C 2.744 179.618 176.870 0.007 0.000 1.074 108 L CA 1.195 56.039 54.840 0.007 0.000 0.745 108 L CB -0.719 41.343 42.059 0.006 0.000 0.898 108 L HN 0.318 nan 8.230 nan 0.000 0.433 109 S N -0.049 115.653 115.700 0.004 0.000 2.365 109 S HA -0.261 4.204 4.470 -0.009 0.000 0.225 109 S C 2.267 176.869 174.600 0.003 0.000 1.039 109 S CA 2.049 60.251 58.200 0.003 0.000 1.033 109 S CB -0.340 62.860 63.200 -0.000 0.000 0.887 109 S HN 0.621 nan 8.310 nan 0.000 0.447 110 S N 0.830 116.531 115.700 0.002 0.000 2.419 110 S HA -0.046 4.418 4.470 -0.009 0.000 0.235 110 S C 1.840 176.446 174.600 0.010 0.000 1.019 110 S CA 1.509 59.710 58.200 0.002 0.000 0.982 110 S CB -0.900 62.301 63.200 0.001 0.000 0.789 110 S HN 0.751 nan 8.310 nan 0.000 0.490 111 K N 0.757 121.165 120.400 0.013 0.000 2.487 111 K HA 0.515 4.830 4.320 -0.009 0.000 0.192 111 K C 1.479 178.087 176.600 0.013 0.000 1.027 111 K CA 0.716 57.013 56.287 0.016 0.000 1.054 111 K CB -1.395 31.115 32.500 0.017 0.000 0.824 111 K HN 1.397 nan 8.250 nan 0.000 0.510 112 G N -0.081 108.725 108.800 0.010 0.000 2.159 112 G HA2 -0.144 3.810 3.960 -0.009 0.000 0.227 112 G HA3 -0.144 3.810 3.960 -0.009 0.000 0.227 112 G C 0.190 175.095 174.900 0.009 0.000 0.986 112 G CA 0.053 45.159 45.100 0.009 0.000 0.651 112 G HN 0.515 nan 8.290 nan 0.000 0.523 113 I N 3.168 123.743 120.570 0.009 0.000 2.317 113 I HA 0.257 4.421 4.170 -0.009 0.000 0.286 113 I C 0.649 176.772 176.117 0.010 0.000 1.119 113 I CA -0.845 60.461 61.300 0.010 0.000 1.228 113 I CB 0.130 38.136 38.000 0.010 0.000 1.476 113 I HN 0.279 nan 8.210 nan 0.000 0.514 114 D N 3.954 124.360 120.400 0.010 0.000 2.346 114 D HA -0.086 4.549 4.640 -0.009 0.000 0.249 114 D C 1.277 177.584 176.300 0.012 0.000 1.308 114 D CA -0.245 53.761 54.000 0.010 0.000 0.987 114 D CB 0.536 41.342 40.800 0.009 0.000 1.114 114 D HN 0.576 nan 8.370 nan 0.000 0.529 115 Q N -1.523 118.284 119.800 0.012 0.000 2.084 115 Q HA -0.190 4.144 4.340 -0.009 0.000 0.202 115 Q C 2.172 178.184 176.000 0.021 0.000 0.978 115 Q CA 1.947 57.759 55.803 0.015 0.000 0.844 115 Q CB -0.833 27.913 28.738 0.013 0.000 0.898 115 Q HN 0.519 nan 8.270 nan 0.000 0.426 116 K N 1.516 121.930 120.400 0.022 0.000 2.063 116 K HA -0.107 4.207 4.320 -0.009 0.000 0.208 116 K C 1.922 178.543 176.600 0.036 0.000 1.048 116 K CA 1.896 58.200 56.287 0.029 0.000 0.928 116 K CB -0.983 31.531 32.500 0.023 0.000 0.713 116 K HN 0.388 nan 8.250 nan 0.000 0.442 117 M N -0.165 119.452 119.600 0.028 0.000 2.067 117 M HA -0.121 4.353 4.480 -0.009 0.000 0.260 117 M C 2.633 178.954 176.300 0.035 0.000 1.069 117 M CA 1.831 57.149 55.300 0.030 0.000 1.117 117 M CB -0.183 32.430 32.600 0.022 0.000 1.334 117 M HN 0.327 nan 8.290 nan 0.000 0.407 118 R N -0.404 120.112 120.500 0.026 0.000 2.073 118 R HA -0.113 4.222 4.340 -0.009 0.000 0.234 118 R C 2.172 178.487 176.300 0.025 0.000 1.134 118 R CA 1.432 57.545 56.100 0.021 0.000 0.952 118 R CB -0.897 29.412 30.300 0.014 0.000 0.850 118 R HN 0.243 nan 8.270 nan 0.000 0.433 119 V N 1.887 121.819 119.914 0.030 0.000 2.261 119 V HA -0.241 3.874 4.120 -0.009 0.000 0.246 119 V C 2.428 178.557 176.094 0.058 0.000 1.047 119 V CA 1.781 64.100 62.300 0.031 0.000 1.015 119 V CB -0.460 31.386 31.823 0.038 0.000 0.642 119 V HN 0.268 nan 8.190 nan 0.000 0.446 120 L N 0.236 121.524 121.223 0.109 0.000 2.046 120 L HA -0.202 4.132 4.340 -0.009 0.000 0.208 120 L C 2.513 179.502 176.870 0.197 0.000 1.077 120 L CA 1.990 56.960 54.840 0.218 0.000 0.747 120 L CB -0.873 41.291 42.059 0.175 0.000 0.896 120 L HN 0.462 nan 8.230 nan 0.000 0.432 121 N N 0.525 119.288 118.700 0.106 0.000 2.223 121 N HA -0.155 4.580 4.740 -0.009 0.000 0.185 121 N C 1.693 177.230 175.510 0.046 0.000 1.016 121 N CA 1.381 54.479 53.050 0.079 0.000 0.863 121 N CB 0.233 38.748 38.487 0.048 0.000 0.983 121 N HN 0.329 nan 8.380 nan 0.000 0.429 122 A N -0.387 122.442 122.820 0.014 0.000 2.072 122 A HA 0.029 4.344 4.320 -0.009 0.000 0.216 122 A C 2.350 179.876 177.584 -0.097 0.000 1.156 122 A CA 0.408 52.428 52.037 -0.028 0.000 0.701 122 A CB -0.331 18.652 19.000 -0.028 0.000 0.816 122 A HN 0.516 nan 8.150 nan 0.000 0.458 123 C N -1.677 117.528 119.300 -0.159 0.000 2.673 123 C HA 0.456 4.910 4.460 -0.009 0.000 0.264 123 C C 0.088 174.585 174.990 -0.821 0.000 1.304 123 C CA -0.235 58.493 59.018 -0.484 0.000 1.727 123 C CB -1.494 25.880 27.740 -0.609 0.000 1.932 123 C HN 0.430 nan 8.230 nan 0.000 0.563 124 F N 0.209 120.159 119.950 0.001 0.000 2.601 124 F HA 0.454 4.976 4.527 -0.009 0.000 0.309 124 F C 0.124 175.924 175.800 0.000 0.000 1.089 124 F CA -0.568 57.432 58.000 0.000 0.000 0.940 124 F CB 1.177 40.177 39.000 0.000 0.000 1.273 124 F HN -0.150 nan 8.300 nan 0.000 0.450 125 S N 1.071 116.892 115.700 0.201 0.000 2.482 125 S HA 0.912 5.377 4.470 -0.009 0.000 0.303 125 S C -1.311 173.354 174.600 0.108 0.000 1.091 125 S CA -0.661 57.605 58.200 0.110 0.000 1.057 125 S CB 1.677 64.917 63.200 0.068 0.000 1.031 125 S HN 0.426 nan 8.310 nan 0.000 0.485 126 V N 1.585 121.540 119.914 0.069 0.000 2.656 126 V HA 0.921 5.036 4.120 -0.009 0.000 0.307 126 V C 0.212 176.322 176.094 0.026 0.000 1.051 126 V CA -0.625 61.699 62.300 0.040 0.000 0.893 126 V CB 1.385 33.222 31.823 0.023 0.000 0.999 126 V HN 1.248 nan 8.190 nan 0.000 0.426 127 K N 2.575 122.985 120.400 0.018 0.000 2.385 127 K HA 0.630 4.944 4.320 -0.009 0.000 0.248 127 K C 0.834 177.438 176.600 0.006 0.000 0.955 127 K CA -0.160 56.134 56.287 0.012 0.000 0.816 127 K CB 1.405 33.914 32.500 0.014 0.000 1.250 127 K HN 0.837 nan 8.250 nan 0.000 0.434 128 R N 0.469 120.972 120.500 0.004 0.000 2.082 128 R HA 0.036 4.371 4.340 -0.009 0.000 0.234 128 R C 0.123 176.423 176.300 0.000 0.000 1.136 128 R CA 1.467 57.568 56.100 0.001 0.000 0.935 128 R CB -0.790 29.511 30.300 0.002 0.000 0.842 128 R HN 0.823 nan 8.270 nan 0.000 0.430 129 I N 0.852 121.423 120.570 0.002 0.000 6.958 129 I HA -0.165 4.000 4.170 -0.009 0.000 0.126 129 I C -1.821 174.296 176.117 0.000 0.000 1.833 129 I CA -0.613 60.688 61.300 0.001 0.000 2.037 129 I CB -0.814 37.186 38.000 -0.000 0.000 3.572 129 I HN 0.226 nan 8.210 nan 0.000 0.169 130 P HA -0.261 nan 4.420 nan 0.000 0.239 130 P C 1.235 178.534 177.300 -0.000 0.000 0.787 130 P CA 2.139 65.239 63.100 0.000 0.000 1.114 130 P CB 0.021 31.722 31.700 0.001 0.000 0.735 131 G N -0.249 108.550 108.800 -0.000 0.000 3.397 131 G HA2 0.115 4.070 3.960 -0.009 0.000 0.248 131 G HA3 0.115 4.070 3.960 -0.009 0.000 0.248 131 G C 0.012 174.911 174.900 -0.001 0.000 1.284 131 G CA 0.111 45.210 45.100 -0.001 0.000 1.570 131 G HN 0.275 nan 8.290 nan 0.000 0.587 132 K N -0.737 119.662 120.400 -0.002 0.000 2.533 132 K HA 0.390 4.705 4.320 -0.009 0.000 0.272 132 K C -0.339 176.259 176.600 -0.003 0.000 0.985 132 K CA -0.796 55.489 56.287 -0.003 0.000 0.876 132 K CB 1.773 34.271 32.500 -0.003 0.000 1.452 132 K HN 0.031 nan 8.250 nan 0.000 0.439 133 S N -0.098 115.599 115.700 -0.004 0.000 2.694 133 S HA 0.287 4.751 4.470 -0.009 0.000 0.211 133 S C -0.318 174.278 174.600 -0.007 0.000 1.328 133 S CA -0.499 57.698 58.200 -0.005 0.000 1.236 133 S CB -0.523 62.674 63.200 -0.005 0.000 1.121 133 S HN 0.567 nan 8.310 nan 0.000 0.517 134 S N -0.110 115.586 115.700 -0.007 0.000 2.656 134 S HA 0.836 5.301 4.470 -0.009 0.000 0.273 134 S C -0.842 173.753 174.600 -0.010 0.000 1.168 134 S CA -0.738 57.456 58.200 -0.010 0.000 0.817 134 S CB 1.335 64.529 63.200 -0.010 0.000 1.146 134 S HN 0.257 nan 8.310 nan 0.000 0.475 135 S N -0.369 115.323 115.700 -0.013 0.000 2.599 135 S HA 0.863 5.327 4.470 -0.009 0.000 0.294 135 S C -0.246 174.347 174.600 -0.011 0.000 1.094 135 S CA -0.233 57.960 58.200 -0.011 0.000 0.931 135 S CB 1.369 64.559 63.200 -0.016 0.000 1.093 135 S HN 1.527 nan 8.310 nan 0.000 0.488 136 I N 1.932 122.501 120.570 -0.003 0.000 2.354 136 I HA 0.738 4.902 4.170 -0.009 0.000 0.292 136 I C -0.449 175.674 176.117 0.010 0.000 0.989 136 I CA -0.679 60.623 61.300 0.003 0.000 1.188 136 I CB 0.029 38.035 38.000 0.010 0.000 1.342 136 I HN 0.693 nan 8.210 nan 0.000 0.457 137 I N 5.087 125.662 120.570 0.008 0.000 2.404 137 I HA 0.710 4.875 4.170 -0.009 0.000 0.293 137 I C 0.354 176.524 176.117 0.088 0.000 0.992 137 I CA -0.766 60.550 61.300 0.027 0.000 1.149 137 I CB 1.522 39.483 38.000 -0.064 0.000 1.315 137 I HN 0.830 nan 8.210 nan 0.000 0.446 138 K N 4.200 124.697 120.400 0.161 0.000 2.464 138 K HA 0.585 4.899 4.320 -0.009 0.000 0.253 138 K C -1.154 175.578 176.600 0.219 0.000 0.933 138 K CA -0.497 55.884 56.287 0.157 0.000 0.801 138 K CB 1.282 33.832 32.500 0.084 0.000 1.271 138 K HN 0.710 nan 8.250 nan 0.000 0.430 139 C N 2.761 122.148 119.300 0.145 0.000 2.601 139 C HA 0.655 5.109 4.460 -0.009 0.000 0.409 139 C C 1.573 176.524 174.990 -0.066 0.000 1.293 139 C CA 0.140 59.149 59.018 -0.015 0.000 2.101 139 C CB 0.135 27.863 27.740 -0.021 0.000 2.639 139 C HN 0.948 nan 8.230 nan 0.000 0.592 140 T N 0.517 114.977 114.554 -0.156 0.000 2.849 140 T HA 0.294 4.639 4.350 -0.009 0.000 0.276 140 T C 0.939 175.579 174.700 -0.101 0.000 0.971 140 T CA -0.624 61.415 62.100 -0.102 0.000 0.949 140 T CB 0.694 69.496 68.868 -0.110 0.000 1.093 140 T HN 0.671 nan 8.240 nan 0.000 0.545 141 K N -0.244 120.114 120.400 -0.070 0.000 2.147 141 K HA 0.051 4.365 4.320 -0.009 0.000 0.205 141 K C 2.168 178.725 176.600 -0.073 0.000 1.049 141 K CA 0.962 57.214 56.287 -0.058 0.000 0.936 141 K CB -0.500 31.976 32.500 -0.040 0.000 0.722 141 K HN 0.440 nan 8.250 nan 0.000 0.446 142 L N 0.161 121.329 121.223 -0.091 0.000 2.056 142 L HA -0.165 4.169 4.340 -0.009 0.000 0.207 142 L C 2.556 179.351 176.870 -0.126 0.000 1.078 142 L CA 0.753 55.536 54.840 -0.095 0.000 0.749 142 L CB -0.257 41.744 42.059 -0.096 0.000 0.901 142 L HN 0.245 nan 8.230 nan 0.000 0.433 143 M N -0.488 118.993 119.600 -0.198 0.000 2.132 143 M HA -0.132 4.343 4.480 -0.009 0.000 0.263 143 M C 2.320 178.540 176.300 -0.133 0.000 1.065 143 M CA 1.639 56.791 55.300 -0.246 0.000 1.122 143 M CB -0.472 31.840 32.600 -0.481 0.000 1.365 143 M HN -0.054 nan 8.290 nan 0.000 0.411 144 R N 0.721 121.159 120.500 -0.103 0.000 2.091 144 R HA -0.140 4.195 4.340 -0.009 0.000 0.238 144 R C 1.749 178.023 176.300 -0.043 0.000 1.136 144 R CA 1.730 57.796 56.100 -0.056 0.000 0.959 144 R CB -1.391 28.883 30.300 -0.043 0.000 0.856 144 R HN 0.469 nan 8.270 nan 0.000 0.437 145 D N 0.358 120.729 120.400 -0.047 0.000 2.178 145 D HA -0.105 4.530 4.640 -0.009 0.000 0.202 145 D C 1.788 178.070 176.300 -0.030 0.000 0.974 145 D CA 0.940 54.920 54.000 -0.034 0.000 0.841 145 D CB 0.009 40.789 40.800 -0.033 0.000 0.953 145 D HN 0.261 nan 8.370 nan 0.000 0.478 146 K N 0.296 120.672 120.400 -0.041 0.000 2.057 146 K HA -0.037 4.278 4.320 -0.009 0.000 0.206 146 K C 2.349 178.939 176.600 -0.016 0.000 1.050 146 K CA 0.471 56.740 56.287 -0.030 0.000 0.935 146 K CB -0.126 32.350 32.500 -0.040 0.000 0.715 146 K HN 0.141 nan 8.250 nan 0.000 0.439 147 L N 1.323 122.536 121.223 -0.017 0.000 2.012 147 L HA -0.228 4.107 4.340 -0.009 0.000 0.210 147 L C 2.866 179.734 176.870 -0.003 0.000 1.073 147 L CA 1.943 56.781 54.840 -0.003 0.000 0.748 147 L CB -0.935 41.123 42.059 -0.000 0.000 0.891 147 L HN 0.372 nan 8.230 nan 0.000 0.431 148 E N 0.247 120.442 120.200 -0.008 0.000 2.455 148 E HA -0.180 4.165 4.350 -0.009 0.000 0.202 148 E C 1.931 178.529 176.600 -0.004 0.000 1.045 148 E CA 1.245 57.642 56.400 -0.006 0.000 0.872 148 E CB -0.328 29.367 29.700 -0.009 0.000 0.792 148 E HN 0.561 nan 8.360 nan 0.000 0.542 149 R N -2.222 118.275 120.500 -0.005 0.000 2.242 149 R HA 0.479 4.814 4.340 -0.009 0.000 0.138 149 R C 0.612 176.912 176.300 0.001 0.000 2.004 149 R CA 0.421 56.519 56.100 -0.003 0.000 1.618 149 R CB 0.974 31.270 30.300 -0.005 0.000 1.371 149 R HN 0.293 nan 8.270 nan 0.000 0.480 150 G N 0.308 109.109 108.800 0.002 0.000 2.608 150 G HA2 0.476 4.431 3.960 -0.009 0.000 0.285 150 G HA3 0.476 4.431 3.960 -0.009 0.000 0.285 150 G C -1.679 173.228 174.900 0.012 0.000 1.407 150 G CA -0.225 44.879 45.100 0.007 0.000 1.276 150 G HN 0.350 nan 8.290 nan 0.000 0.587 151 E N 0.256 120.467 120.200 0.018 0.000 2.256 151 E HA 0.856 5.201 4.350 -0.009 0.000 0.268 151 E C -0.111 176.506 176.600 0.028 0.000 0.877 151 E CA -0.437 55.980 56.400 0.029 0.000 0.757 151 E CB 1.488 31.213 29.700 0.042 0.000 1.183 151 E HN 2.136 nan 8.360 nan 0.000 0.418 152 V N 0.875 120.806 119.914 0.029 0.000 2.521 152 V HA 0.641 4.756 4.120 -0.009 0.000 0.286 152 V C 0.646 176.755 176.094 0.023 0.000 1.034 152 V CA 0.551 62.865 62.300 0.023 0.000 1.045 152 V CB 0.063 31.898 31.823 0.020 0.000 0.974 152 V HN 1.148 nan 8.190 nan 0.000 0.480 153 E N 0.000 120.211 120.200 0.018 0.000 2.725 153 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 153 E CA 0.000 56.410 56.400 0.016 0.000 0.976 153 E CB 0.000 29.708 29.700 0.014 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440