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 1m9f_1_D DATA FIRST_RESID 12 DATA SEQUENCE HQAISPRTLN AWVKVVEEKA FSPEVIPMFS ALSEGATPQD LNTMLNTVGG DATA SEQUENCE HQAAMQMLKE TINEEAAEWD RLHPVAMGPI APGQMREPRG SDIAGTTSTL DATA SEQUENCE QEQIGWMTHN PPIPVGEIYK RWIILGLNKI VRMYS 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.317 175.328 -0.018 0.000 0.993 12 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 12 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 13 Q N 3.915 123.145 119.800 -0.950 0.000 2.321 13 Q HA 0.777 5.117 4.340 0.000 0.000 0.270 13 Q C -0.397 175.149 176.000 -0.757 0.000 1.032 13 Q CA -1.116 54.283 55.803 -0.675 0.000 0.784 13 Q CB 2.709 31.273 28.738 -0.289 0.000 1.264 13 Q HN 0.601 nan 8.270 nan 0.000 0.448 14 A N 3.071 125.650 122.820 -0.401 0.000 2.448 14 A HA 0.256 4.576 4.320 0.000 0.000 0.239 14 A C 0.080 177.614 177.584 -0.083 0.000 1.080 14 A CA -0.547 51.431 52.037 -0.099 0.000 0.779 14 A CB 0.193 19.222 19.000 0.050 0.000 1.026 14 A HN 0.915 nan 8.150 nan 0.000 0.499 15 I N 1.080 121.631 120.570 -0.032 0.000 2.815 15 I HA 0.049 4.219 4.170 0.000 0.000 0.291 15 I C 0.808 176.908 176.117 -0.030 0.000 1.209 15 I CA 0.272 61.548 61.300 -0.041 0.000 1.431 15 I CB 0.605 38.585 38.000 -0.033 0.000 1.351 15 I HN 0.735 nan 8.210 nan 0.000 0.585 16 S N 6.800 122.480 115.700 -0.033 0.000 2.580 16 S HA 0.292 4.762 4.470 0.000 0.000 0.274 16 S C -1.784 172.817 174.600 0.003 0.000 1.329 16 S CA -1.101 57.088 58.200 -0.019 0.000 1.036 16 S CB 1.006 64.193 63.200 -0.022 0.000 0.919 16 S HN 0.521 nan 8.310 nan 0.000 0.515 17 P HA -0.176 nan 4.420 nan 0.000 0.217 17 P C 1.463 178.778 177.300 0.024 0.000 1.151 17 P CA 1.192 64.304 63.100 0.021 0.000 0.849 17 P CB 0.089 31.798 31.700 0.014 0.000 0.787 18 R N -1.454 119.053 120.500 0.013 0.000 2.090 18 R HA 0.021 4.361 4.340 0.000 0.000 0.228 18 R C 2.062 178.378 176.300 0.026 0.000 1.110 18 R CA 1.410 57.519 56.100 0.016 0.000 0.973 18 R CB -2.141 28.162 30.300 0.006 0.000 0.869 18 R HN 0.217 nan 8.270 nan 0.000 0.440 19 T N 2.646 117.211 114.554 0.018 0.000 2.746 19 T HA -0.007 4.343 4.350 0.000 0.000 0.267 19 T C 2.092 176.838 174.700 0.076 0.000 1.039 19 T CA 0.976 63.090 62.100 0.023 0.000 1.142 19 T CB -0.163 68.695 68.868 -0.016 0.000 0.866 19 T HN 0.112 nan 8.240 nan 0.000 0.444 20 L N 1.552 122.823 121.223 0.080 0.000 2.046 20 L HA -0.115 4.225 4.340 0.000 0.000 0.208 20 L C 2.746 179.708 176.870 0.154 0.000 1.077 20 L CA 1.256 56.184 54.840 0.147 0.000 0.747 20 L CB -0.797 41.329 42.059 0.111 0.000 0.896 20 L HN 0.425 nan 8.230 nan 0.000 0.432 21 N N 0.845 119.598 118.700 0.088 0.000 2.069 21 N HA -0.230 4.510 4.740 0.000 0.000 0.191 21 N C 1.892 177.441 175.510 0.065 0.000 1.031 21 N CA 1.673 54.758 53.050 0.058 0.000 0.852 21 N CB 0.086 38.593 38.487 0.034 0.000 1.018 21 N HN 0.306 nan 8.380 nan 0.000 0.423 22 A N 1.291 124.161 122.820 0.083 0.000 1.933 22 A HA -0.174 4.146 4.320 0.000 0.000 0.218 22 A C 2.042 179.714 177.584 0.147 0.000 1.175 22 A CA 1.128 53.216 52.037 0.086 0.000 0.628 22 A CB -1.469 17.579 19.000 0.080 0.000 0.814 22 A HN 0.782 nan 8.150 nan 0.000 0.444 23 W N 0.699 121.995 121.300 -0.008 0.000 2.388 23 W HA -0.149 4.511 4.660 -0.000 0.000 0.294 23 W C 1.555 178.071 176.519 -0.005 0.000 1.212 23 W CA 1.736 59.084 57.345 0.004 0.000 1.271 23 W CB -0.067 29.407 29.460 0.024 0.000 1.126 23 W HN 0.187 nan 8.180 nan 0.000 0.535 24 V N 2.133 121.989 119.914 -0.098 0.000 2.287 24 V HA -0.339 3.781 4.120 0.000 0.000 0.248 24 V C 2.569 178.523 176.094 -0.233 0.000 1.053 24 V CA 2.113 64.270 62.300 -0.238 0.000 1.027 24 V CB -0.900 30.875 31.823 -0.079 0.000 0.646 24 V HN 0.009 nan 8.190 nan 0.000 0.447 25 K N 0.012 120.337 120.400 -0.124 0.000 2.103 25 K HA -0.102 4.218 4.320 0.000 0.000 0.207 25 K C 2.094 178.603 176.600 -0.152 0.000 1.048 25 K CA 1.147 57.370 56.287 -0.106 0.000 0.930 25 K CB -0.993 31.478 32.500 -0.047 0.000 0.716 25 K HN 0.422 nan 8.250 nan 0.000 0.444 26 V N 1.029 120.841 119.914 -0.170 0.000 2.295 26 V HA -0.187 3.933 4.120 0.000 0.000 0.246 26 V C 2.483 178.362 176.094 -0.359 0.000 1.049 26 V CA 1.415 63.599 62.300 -0.194 0.000 1.024 26 V CB -0.408 31.361 31.823 -0.089 0.000 0.648 26 V HN -0.032 nan 8.190 nan 0.000 0.447 27 V N 0.014 119.566 119.914 -0.604 0.000 2.515 27 V HA -0.250 3.870 4.120 0.000 0.000 0.250 27 V C 2.437 178.229 176.094 -0.504 0.000 1.058 27 V CA 2.110 63.968 62.300 -0.737 0.000 1.064 27 V CB -0.552 30.665 31.823 -1.011 0.000 0.675 27 V HN 0.691 nan 8.190 nan 0.000 0.461 28 E N 0.631 120.635 120.200 -0.327 0.000 2.110 28 E HA -0.292 4.058 4.350 0.000 0.000 0.193 28 E C 2.101 178.600 176.600 -0.168 0.000 0.988 28 E CA 1.876 58.160 56.400 -0.194 0.000 0.804 28 E CB -0.011 29.608 29.700 -0.135 0.000 0.745 28 E HN 0.703 nan 8.360 nan 0.000 0.458 29 E N 0.447 120.545 120.200 -0.170 0.000 2.162 29 E HA 0.004 4.355 4.350 0.000 0.000 0.193 29 E C 1.149 177.673 176.600 -0.126 0.000 0.953 29 E CA 0.921 57.250 56.400 -0.119 0.000 0.849 29 E CB 0.045 29.693 29.700 -0.088 0.000 0.810 29 E HN 0.039 nan 8.360 nan 0.000 0.470 30 K N 0.730 121.032 120.400 -0.163 0.000 2.546 30 K HA 0.353 4.673 4.320 0.000 0.000 0.198 30 K C 0.272 176.782 176.600 -0.150 0.000 1.028 30 K CA 0.258 56.470 56.287 -0.125 0.000 1.150 30 K CB 0.040 32.483 32.500 -0.096 0.000 0.876 30 K HN 0.330 nan 8.250 nan 0.000 0.508 31 A N 0.870 123.566 122.820 -0.206 0.000 5.691 31 A HA -0.270 4.050 4.320 0.000 0.000 0.271 31 A C -0.351 176.968 177.584 -0.442 0.000 2.133 31 A CA 0.674 52.591 52.037 -0.201 0.000 0.713 31 A CB -1.156 17.823 19.000 -0.036 0.000 1.115 31 A HN 0.292 nan 8.150 nan 0.000 0.356 32 F N 1.429 121.298 119.950 -0.135 0.000 2.471 32 F HA 0.492 5.019 4.527 0.000 0.000 0.318 32 F C 1.038 176.823 175.800 -0.024 0.000 1.308 32 F CA 0.199 58.124 58.000 -0.125 0.000 1.162 32 F CB 0.867 39.737 39.000 -0.217 0.000 1.383 32 F HN 0.848 nan 8.300 nan 0.000 0.552 33 S N -0.358 115.407 115.700 0.109 0.000 2.672 33 S HA 0.452 4.923 4.470 0.000 0.000 0.276 33 S C -1.856 172.808 174.600 0.107 0.000 1.207 33 S CA -1.306 56.950 58.200 0.094 0.000 1.002 33 S CB 1.705 64.931 63.200 0.043 0.000 0.998 33 S HN 0.084 nan 8.310 nan 0.000 0.542 34 P HA -0.130 nan 4.420 nan 0.000 0.217 34 P C 0.780 178.135 177.300 0.091 0.000 1.148 34 P CA 1.308 64.460 63.100 0.087 0.000 0.834 34 P CB -0.058 31.682 31.700 0.067 0.000 0.783 35 E N -0.861 119.385 120.200 0.076 0.000 2.333 35 E HA -0.122 4.228 4.350 0.000 0.000 0.198 35 E C 1.801 178.465 176.600 0.107 0.000 1.007 35 E CA 0.814 57.259 56.400 0.075 0.000 0.845 35 E CB -0.836 28.892 29.700 0.048 0.000 0.766 35 E HN 0.244 nan 8.360 nan 0.000 0.507 36 V N -1.375 118.617 119.914 0.130 0.000 2.759 36 V HA -0.163 3.957 4.120 0.000 0.000 0.256 36 V C 1.819 178.093 176.094 0.300 0.000 1.080 36 V CA 1.183 63.608 62.300 0.209 0.000 1.101 36 V CB -0.415 31.522 31.823 0.191 0.000 0.698 36 V HN 0.204 nan 8.190 nan 0.000 0.477 37 I N 0.617 121.317 120.570 0.217 0.000 2.163 37 I HA -0.037 4.133 4.170 0.000 0.000 0.240 37 I C 0.096 176.338 176.117 0.208 0.000 1.081 37 I CA 1.497 62.925 61.300 0.212 0.000 1.353 37 I CB -1.595 36.488 38.000 0.138 0.000 1.054 37 I HN 0.348 nan 8.210 nan 0.000 0.407 38 P HA -0.138 nan 4.420 nan 0.000 0.218 38 P C 1.852 179.214 177.300 0.104 0.000 1.149 38 P CA 1.392 64.554 63.100 0.103 0.000 0.817 38 P CB -0.075 31.670 31.700 0.075 0.000 0.785 39 M N -2.047 117.647 119.600 0.156 0.000 2.132 39 M HA -0.109 4.372 4.480 0.000 0.000 0.263 39 M C 2.092 178.482 176.300 0.151 0.000 1.065 39 M CA 1.576 56.977 55.300 0.168 0.000 1.122 39 M CB -1.591 31.155 32.600 0.244 0.000 1.365 39 M HN -0.040 nan 8.290 nan 0.000 0.411 40 F N 1.183 121.193 119.950 0.100 0.000 2.102 40 F HA -0.172 4.355 4.527 0.000 0.000 0.298 40 F C 2.418 178.118 175.800 -0.166 0.000 1.105 40 F CA 1.713 59.622 58.000 -0.152 0.000 1.239 40 F CB -0.357 38.550 39.000 -0.155 0.000 0.991 40 F HN 0.066 nan 8.300 nan 0.000 0.474 41 S N 0.533 116.150 115.700 -0.138 0.000 2.382 41 S HA -0.169 4.301 4.470 0.000 0.000 0.228 41 S C 2.295 176.752 174.600 -0.237 0.000 1.027 41 S CA 1.049 59.113 58.200 -0.227 0.000 0.991 41 S CB -0.848 62.332 63.200 -0.034 0.000 0.823 41 S HN 0.559 nan 8.310 nan 0.000 0.469 42 A N 1.342 124.073 122.820 -0.149 0.000 1.930 42 A HA 0.055 4.375 4.320 0.000 0.000 0.217 42 A C 2.009 179.494 177.584 -0.165 0.000 1.175 42 A CA 1.023 52.987 52.037 -0.120 0.000 0.627 42 A CB -0.580 18.388 19.000 -0.053 0.000 0.815 42 A HN 0.478 nan 8.150 nan 0.000 0.443 43 L N 0.319 121.408 121.223 -0.223 0.000 2.313 43 L HA -0.036 4.304 4.340 0.000 0.000 0.214 43 L C 1.988 178.645 176.870 -0.355 0.000 1.119 43 L CA 1.164 55.862 54.840 -0.237 0.000 0.809 43 L CB -0.229 41.719 42.059 -0.184 0.000 0.933 43 L HN 0.508 nan 8.230 nan 0.000 0.449 44 S N -1.785 113.601 115.700 -0.523 0.000 2.622 44 S HA 0.134 4.604 4.470 0.000 0.000 0.236 44 S C 0.368 174.782 174.600 -0.311 0.000 0.956 44 S CA -0.577 57.319 58.200 -0.507 0.000 0.971 44 S CB -0.376 62.311 63.200 -0.854 0.000 0.782 44 S HN 0.275 nan 8.310 nan 0.000 0.468 45 E N 1.488 121.552 120.200 -0.226 0.000 2.415 45 E HA 0.384 4.734 4.350 0.000 0.000 0.260 45 E C 1.056 177.588 176.600 -0.113 0.000 1.016 45 E CA 0.511 56.822 56.400 -0.148 0.000 0.924 45 E CB 0.131 29.763 29.700 -0.113 0.000 0.961 45 E HN 0.565 nan 8.360 nan 0.000 0.459 46 G N 2.611 111.357 108.800 -0.090 0.000 2.153 46 G HA2 -0.338 3.622 3.960 0.000 0.000 0.252 46 G HA3 -0.338 3.622 3.960 0.000 0.000 0.252 46 G C 0.387 175.260 174.900 -0.046 0.000 0.994 46 G CA 0.048 45.114 45.100 -0.056 0.000 0.698 46 G HN 0.761 nan 8.290 nan 0.000 0.521 47 A N 0.240 123.012 122.820 -0.081 0.000 2.445 47 A HA 0.661 4.981 4.320 0.000 0.000 0.242 47 A C 1.132 178.707 177.584 -0.015 0.000 1.075 47 A CA 1.113 53.115 52.037 -0.058 0.000 0.777 47 A CB 0.189 19.122 19.000 -0.112 0.000 1.013 47 A HN 1.749 nan 8.150 nan 0.000 0.493 48 T N 0.084 114.655 114.554 0.028 0.000 2.849 48 T HA 0.429 4.779 4.350 0.000 0.000 0.284 48 T C -1.946 172.789 174.700 0.058 0.000 1.004 48 T CA -1.388 60.734 62.100 0.036 0.000 1.021 48 T CB 0.690 69.581 68.868 0.038 0.000 1.013 48 T HN 0.336 nan 8.240 nan 0.000 0.527 49 P HA -0.215 nan 4.420 nan 0.000 0.216 49 P C 1.740 179.141 177.300 0.168 0.000 1.154 49 P CA 1.293 64.508 63.100 0.192 0.000 0.865 49 P CB 0.000 31.735 31.700 0.057 0.000 0.789 50 Q N -0.200 119.654 119.800 0.091 0.000 2.096 50 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 50 Q C 1.474 177.524 176.000 0.084 0.000 0.982 50 Q CA 1.869 57.722 55.803 0.083 0.000 0.850 50 Q CB -0.546 28.225 28.738 0.054 0.000 0.901 50 Q HN 0.185 nan 8.270 nan 0.000 0.422 51 D N 0.684 121.125 120.400 0.068 0.000 2.104 51 D HA -0.170 4.470 4.640 0.000 0.000 0.194 51 D C 2.105 178.412 176.300 0.012 0.000 0.994 51 D CA 1.126 55.145 54.000 0.033 0.000 0.830 51 D CB -0.327 40.476 40.800 0.005 0.000 0.959 51 D HN 0.313 nan 8.370 nan 0.000 0.452 52 L N 0.881 122.117 121.223 0.022 0.000 2.012 52 L HA -0.200 4.140 4.340 0.000 0.000 0.210 52 L C 2.142 179.048 176.870 0.060 0.000 1.073 52 L CA 1.027 55.864 54.840 -0.004 0.000 0.748 52 L CB -0.454 41.561 42.059 -0.074 0.000 0.891 52 L HN -0.003 nan 8.230 nan 0.000 0.431 53 N N -0.525 118.263 118.700 0.147 0.000 2.166 53 N HA -0.150 4.590 4.740 0.000 0.000 0.186 53 N C 1.946 177.527 175.510 0.119 0.000 1.019 53 N CA 1.977 55.122 53.050 0.159 0.000 0.856 53 N CB -0.559 38.035 38.487 0.179 0.000 0.993 53 N HN 0.491 nan 8.380 nan 0.000 0.426 54 T N -1.013 113.597 114.554 0.093 0.000 2.777 54 T HA -0.053 4.297 4.350 0.000 0.000 0.266 54 T C 2.078 176.843 174.700 0.108 0.000 1.040 54 T CA 0.919 63.072 62.100 0.088 0.000 1.141 54 T CB -0.275 68.633 68.868 0.066 0.000 0.868 54 T HN 0.086 nan 8.240 nan 0.000 0.444 55 M N 0.832 120.473 119.600 0.067 0.000 2.086 55 M HA 0.103 4.584 4.480 0.000 0.000 0.261 55 M C 2.420 178.894 176.300 0.290 0.000 1.067 55 M CA 1.558 56.905 55.300 0.078 0.000 1.116 55 M CB -0.681 31.759 32.600 -0.266 0.000 1.348 55 M HN 0.192 nan 8.290 nan 0.000 0.407 56 L N -0.023 121.328 121.223 0.215 0.000 2.083 56 L HA -0.219 4.121 4.340 0.000 0.000 0.209 56 L C 2.055 179.069 176.870 0.239 0.000 1.083 56 L CA 0.805 55.806 54.840 0.269 0.000 0.752 56 L CB -0.999 41.160 42.059 0.165 0.000 0.899 56 L HN 0.350 nan 8.230 nan 0.000 0.433 57 N N -0.616 118.195 118.700 0.185 0.000 2.289 57 N HA -0.157 4.583 4.740 0.000 0.000 0.184 57 N C 1.850 177.446 175.510 0.144 0.000 1.016 57 N CA 1.408 54.545 53.050 0.145 0.000 0.872 57 N CB -0.383 38.173 38.487 0.116 0.000 0.973 57 N HN 0.175 nan 8.380 nan 0.000 0.433 58 T N 0.605 115.270 114.554 0.185 0.000 2.881 58 T HA -0.002 4.348 4.350 0.000 0.000 0.270 58 T C 0.534 175.300 174.700 0.110 0.000 1.068 58 T CA 0.266 62.460 62.100 0.157 0.000 1.131 58 T CB 0.016 69.033 68.868 0.247 0.000 0.871 58 T HN -0.096 nan 8.240 nan 0.000 0.479 59 V N 2.290 122.286 119.914 0.138 0.000 2.421 59 V HA 0.411 4.531 4.120 0.000 0.000 0.271 59 V C 0.989 177.146 176.094 0.103 0.000 1.031 59 V CA -0.459 61.893 62.300 0.088 0.000 1.032 59 V CB 0.288 32.187 31.823 0.126 0.000 1.009 59 V HN 0.357 nan 8.190 nan 0.000 0.477 60 G N 3.306 112.153 108.800 0.078 0.000 2.412 60 G HA2 0.620 4.580 3.960 0.000 0.000 0.318 60 G HA3 0.620 4.580 3.960 0.000 0.000 0.318 60 G C 0.475 175.417 174.900 0.069 0.000 1.146 60 G CA 0.309 45.447 45.100 0.062 0.000 0.882 60 G HN 1.323 nan 8.290 nan 0.000 0.501 61 G N 0.687 109.503 108.800 0.028 0.000 2.552 61 G HA2 -0.243 3.717 3.960 0.000 0.000 0.265 61 G HA3 -0.243 3.717 3.960 0.000 0.000 0.265 61 G C 0.526 175.474 174.900 0.080 0.000 1.234 61 G CA 0.364 45.446 45.100 -0.031 0.000 0.944 61 G HN 1.739 nan 8.290 nan 0.000 0.568 62 H N -0.584 118.503 119.070 0.029 0.000 2.636 62 H HA -0.214 4.342 4.556 0.000 0.000 0.312 62 H C 2.008 177.379 175.328 0.072 0.000 1.106 62 H CA 1.687 57.774 56.048 0.065 0.000 1.139 62 H CB -0.980 28.869 29.762 0.145 0.000 1.423 62 H HN 0.675 nan 8.280 nan 0.000 0.407 63 Q N 0.484 120.350 119.800 0.109 0.000 2.112 63 Q HA -0.121 4.219 4.340 0.000 0.000 0.206 63 Q C 2.427 178.485 176.000 0.097 0.000 0.987 63 Q CA 2.281 58.141 55.803 0.094 0.000 0.858 63 Q CB -0.156 28.617 28.738 0.059 0.000 0.905 63 Q HN 0.624 nan 8.270 nan 0.000 0.420 64 A N -0.193 122.694 122.820 0.111 0.000 1.930 64 A HA -0.044 4.276 4.320 0.000 0.000 0.217 64 A C 2.231 179.885 177.584 0.117 0.000 1.175 64 A CA 1.687 53.794 52.037 0.117 0.000 0.627 64 A CB -1.039 18.056 19.000 0.159 0.000 0.815 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 A N -0.769 122.123 122.820 0.119 0.000 1.898 65 A HA -0.097 4.223 4.320 0.000 0.000 0.216 65 A C 2.155 179.717 177.584 -0.037 0.000 1.181 65 A CA 1.878 53.908 52.037 -0.011 0.000 0.620 65 A CB -0.487 18.385 19.000 -0.213 0.000 0.819 65 A HN 0.408 nan 8.150 nan 0.000 0.442 66 M N -0.889 118.738 119.600 0.046 0.000 2.149 66 M HA -0.181 4.299 4.480 0.000 0.000 0.261 66 M C 2.238 178.562 176.300 0.040 0.000 1.064 66 M CA 1.904 57.237 55.300 0.056 0.000 1.102 66 M CB -1.198 31.465 32.600 0.105 0.000 1.369 66 M HN 0.579 nan 8.290 nan 0.000 0.408 67 Q N 0.308 120.134 119.800 0.044 0.000 2.119 67 Q HA -0.022 4.318 4.340 0.000 0.000 0.201 67 Q C 1.934 177.946 176.000 0.020 0.000 0.972 67 Q CA 1.580 57.404 55.803 0.036 0.000 0.847 67 Q CB -0.246 28.516 28.738 0.040 0.000 0.903 67 Q HN 0.516 nan 8.270 nan 0.000 0.433 68 M N -0.697 118.909 119.600 0.010 0.000 2.117 68 M HA -0.156 4.324 4.480 0.000 0.000 0.262 68 M C 1.873 178.161 176.300 -0.020 0.000 1.065 68 M CA 1.153 56.449 55.300 -0.007 0.000 1.114 68 M CB -0.349 32.244 32.600 -0.012 0.000 1.361 68 M HN 0.320 nan 8.290 nan 0.000 0.408 69 L N 0.681 121.886 121.223 -0.031 0.000 2.027 69 L HA -0.151 4.189 4.340 0.000 0.000 0.206 69 L C 2.121 179.003 176.870 0.020 0.000 1.074 69 L CA 1.960 56.785 54.840 -0.025 0.000 0.745 69 L CB -0.551 41.483 42.059 -0.041 0.000 0.898 69 L HN 0.121 nan 8.230 nan 0.000 0.433 70 K N -0.320 120.100 120.400 0.034 0.000 2.063 70 K HA -0.196 4.124 4.320 0.000 0.000 0.208 70 K C 1.981 178.601 176.600 0.032 0.000 1.048 70 K CA 1.937 58.256 56.287 0.053 0.000 0.928 70 K CB -0.219 32.312 32.500 0.053 0.000 0.713 70 K HN 0.483 nan 8.250 nan 0.000 0.442 71 E N -0.032 120.176 120.200 0.012 0.000 2.077 71 E HA -0.152 4.198 4.350 0.000 0.000 0.193 71 E C 2.008 178.595 176.600 -0.022 0.000 0.989 71 E CA 1.475 57.871 56.400 -0.005 0.000 0.800 71 E CB -0.060 29.636 29.700 -0.008 0.000 0.746 71 E HN 0.242 nan 8.360 nan 0.000 0.452 72 T N 1.204 115.748 114.554 -0.016 0.000 2.708 72 T HA -0.125 4.225 4.350 0.000 0.000 0.266 72 T C 1.948 176.616 174.700 -0.052 0.000 1.037 72 T CA 0.896 62.977 62.100 -0.032 0.000 1.146 72 T CB -0.198 68.665 68.868 -0.009 0.000 0.865 72 T HN 0.103 nan 8.240 nan 0.000 0.435 73 I N 1.566 122.152 120.570 0.027 0.000 2.163 73 I HA -0.254 3.916 4.170 0.000 0.000 0.243 73 I C 2.244 178.315 176.117 -0.076 0.000 1.085 73 I CA 1.511 62.865 61.300 0.091 0.000 1.347 73 I CB -0.515 37.646 38.000 0.268 0.000 1.044 73 I HN 0.359 nan 8.210 nan 0.000 0.408 74 N N 0.280 118.953 118.700 -0.045 0.000 2.120 74 N HA -0.195 4.545 4.740 0.000 0.000 0.188 74 N C 1.716 177.145 175.510 -0.134 0.000 1.024 74 N CA 1.140 54.149 53.050 -0.068 0.000 0.852 74 N CB -0.095 38.375 38.487 -0.029 0.000 1.003 74 N HN 0.408 nan 8.380 nan 0.000 0.424 75 E N 0.825 120.940 120.200 -0.142 0.000 2.077 75 E HA -0.143 4.207 4.350 0.000 0.000 0.193 75 E C 1.637 178.074 176.600 -0.271 0.000 0.989 75 E CA 0.784 57.089 56.400 -0.159 0.000 0.800 75 E CB 0.087 29.718 29.700 -0.115 0.000 0.746 75 E HN 0.311 nan 8.360 nan 0.000 0.452 76 E N 0.404 120.327 120.200 -0.462 0.000 2.150 76 E HA -0.111 4.239 4.350 0.000 0.000 0.193 76 E C 1.990 177.976 176.600 -1.025 0.000 0.985 76 E CA 0.912 56.794 56.400 -0.863 0.000 0.814 76 E CB -0.131 28.679 29.700 -1.484 0.000 0.752 76 E HN 0.250 nan 8.360 nan 0.000 0.466 77 A N 1.375 123.696 122.820 -0.832 0.000 1.897 77 A HA 0.021 4.341 4.320 0.000 0.000 0.215 77 A C 2.389 179.906 177.584 -0.110 0.000 1.181 77 A CA 1.699 53.463 52.037 -0.455 0.000 0.620 77 A CB -0.434 18.468 19.000 -0.163 0.000 0.821 77 A HN 0.249 nan 8.150 nan 0.000 0.443 78 A N -0.425 122.321 122.820 -0.123 0.000 1.969 78 A HA -0.072 4.248 4.320 0.000 0.000 0.218 78 A C 1.934 179.506 177.584 -0.021 0.000 1.169 78 A CA 1.991 54.004 52.037 -0.039 0.000 0.635 78 A CB -0.390 18.580 19.000 -0.050 0.000 0.810 78 A HN 0.505 nan 8.150 nan 0.000 0.445 79 E N -0.379 119.785 120.200 -0.060 0.000 2.051 79 E HA -0.199 4.151 4.350 0.000 0.000 0.192 79 E C 1.787 178.420 176.600 0.055 0.000 0.991 79 E CA 1.385 57.766 56.400 -0.032 0.000 0.799 79 E CB -0.444 29.220 29.700 -0.060 0.000 0.748 79 E HN 0.693 nan 8.360 nan 0.000 0.449 80 W N 1.584 122.876 121.300 -0.012 0.000 2.315 80 W HA -0.264 4.396 4.660 0.000 0.000 0.323 80 W C 1.253 177.890 176.519 0.196 0.000 1.233 80 W CA 2.252 59.717 57.345 0.201 0.000 1.267 80 W CB -0.657 28.967 29.460 0.273 0.000 1.160 80 W HN 0.122 nan 8.180 nan 0.000 0.474 81 D N -0.295 120.276 120.400 0.284 0.000 2.133 81 D HA -0.238 4.402 4.640 0.000 0.000 0.195 81 D C 2.231 178.526 176.300 -0.008 0.000 0.997 81 D CA 1.923 56.014 54.000 0.151 0.000 0.840 81 D CB -0.663 40.220 40.800 0.139 0.000 0.947 81 D HN 0.227 nan 8.370 nan 0.000 0.452 82 R N 0.083 120.560 120.500 -0.038 0.000 2.096 82 R HA -0.050 4.290 4.340 0.000 0.000 0.235 82 R C 2.066 178.257 176.300 -0.182 0.000 1.127 82 R CA 0.834 56.881 56.100 -0.089 0.000 0.968 82 R CB -0.151 30.106 30.300 -0.073 0.000 0.861 82 R HN 0.210 nan 8.270 nan 0.000 0.440 83 L N -0.495 120.548 121.223 -0.301 0.000 2.509 83 L HA 0.040 4.380 4.340 0.000 0.000 0.222 83 L C 0.348 176.640 176.870 -0.964 0.000 1.123 83 L CA 0.220 54.724 54.840 -0.558 0.000 0.856 83 L CB 0.198 41.895 42.059 -0.604 0.000 0.985 83 L HN 0.192 nan 8.230 nan 0.000 0.456 84 H N 0.302 119.119 119.070 -0.422 0.000 2.380 84 H HA 0.294 4.850 4.556 0.000 0.000 0.231 84 H C -2.319 172.886 175.328 -0.206 0.000 1.415 84 H CA -1.917 53.886 56.048 -0.407 0.000 1.433 84 H CB 0.210 29.506 29.762 -0.776 0.000 1.544 84 H HN -0.004 nan 8.280 nan 0.000 0.503 85 P HA -0.022 nan 4.420 nan 0.000 0.268 85 P C 0.610 177.911 177.300 0.000 0.000 1.205 85 P CA -0.241 62.839 63.100 -0.033 0.000 0.771 85 P CB 1.588 33.259 31.700 -0.049 0.000 0.858 86 V N 2.667 122.593 119.914 0.019 0.000 2.540 86 V HA 0.111 4.232 4.120 0.000 0.000 0.297 86 V C 1.237 177.343 176.094 0.022 0.000 1.024 86 V CA 0.051 62.370 62.300 0.031 0.000 1.105 86 V CB -0.107 31.738 31.823 0.036 0.000 0.938 86 V HN 0.755 nan 8.190 nan 0.000 0.482 87 A N 7.562 130.397 122.820 0.026 0.000 2.445 87 A HA 0.396 4.717 4.320 0.000 0.000 0.242 87 A C 0.496 178.094 177.584 0.023 0.000 1.075 87 A CA -0.479 51.571 52.037 0.021 0.000 0.777 87 A CB 0.020 19.036 19.000 0.027 0.000 1.013 87 A HN 0.755 nan 8.150 nan 0.000 0.493 88 M N 1.872 121.483 119.600 0.017 0.000 2.261 88 M HA 0.043 4.523 4.480 0.000 0.000 0.350 88 M C 1.023 177.337 176.300 0.023 0.000 1.343 88 M CA 0.678 55.989 55.300 0.018 0.000 1.003 88 M CB -0.571 32.037 32.600 0.014 0.000 1.848 88 M HN 0.861 nan 8.290 nan 0.000 0.456 89 G N 4.817 113.632 108.800 0.025 0.000 2.537 89 G HA2 0.702 4.662 3.960 0.000 0.000 0.297 89 G HA3 0.702 4.662 3.960 0.000 0.000 0.297 89 G C -2.296 172.617 174.900 0.022 0.000 1.310 89 G CA -0.759 44.358 45.100 0.027 0.000 1.027 89 G HN 0.551 nan 8.290 nan 0.000 0.505 90 P HA 0.300 nan 4.420 nan 0.000 0.278 90 P C -0.415 176.902 177.300 0.029 0.000 1.238 90 P CA -0.648 62.467 63.100 0.025 0.000 0.794 90 P CB 1.378 33.090 31.700 0.020 0.000 0.955 91 I N 1.521 122.111 120.570 0.034 0.000 2.648 91 I HA 0.259 4.429 4.170 0.000 0.000 0.284 91 I C 0.125 176.265 176.117 0.038 0.000 1.153 91 I CA -0.704 60.621 61.300 0.041 0.000 1.426 91 I CB -0.081 37.948 38.000 0.049 0.000 1.381 91 I HN 0.516 nan 8.210 nan 0.000 0.571 92 A N 9.150 131.995 122.820 0.041 0.000 2.498 92 A HA 0.469 4.789 4.320 0.000 0.000 0.239 92 A C -2.255 175.353 177.584 0.039 0.000 1.068 92 A CA -0.902 51.158 52.037 0.038 0.000 0.766 92 A CB -0.990 18.035 19.000 0.041 0.000 1.003 92 A HN 0.719 nan 8.150 nan 0.000 0.497 93 P HA 0.308 nan 4.420 nan 0.000 0.274 93 P C 0.778 178.096 177.300 0.030 0.000 1.231 93 P CA 1.141 64.257 63.100 0.026 0.000 0.790 93 P CB 0.916 32.627 31.700 0.017 0.000 0.951 94 G N 0.435 109.252 108.800 0.028 0.000 2.155 94 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 94 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 94 G C 0.054 175.000 174.900 0.076 0.000 0.983 94 G CA 0.236 45.357 45.100 0.034 0.000 0.676 94 G HN 0.654 nan 8.290 nan 0.000 0.528 95 Q N -1.409 118.441 119.800 0.084 0.000 2.552 95 Q HA 0.830 5.170 4.340 0.000 0.000 0.289 95 Q C -0.245 175.805 176.000 0.084 0.000 1.097 95 Q CA -0.920 54.959 55.803 0.127 0.000 0.812 95 Q CB 1.598 30.410 28.738 0.124 0.000 1.460 95 Q HN 0.298 nan 8.270 nan 0.000 0.452 96 M N 0.967 120.609 119.600 0.071 0.000 2.528 96 M HA 0.442 4.923 4.480 0.000 0.000 0.321 96 M C -0.850 175.542 176.300 0.153 0.000 1.153 96 M CA -0.709 54.624 55.300 0.055 0.000 0.951 96 M CB 1.567 34.131 32.600 -0.059 0.000 1.705 96 M HN 0.517 nan 8.290 nan 0.000 0.451 97 R N 2.206 122.821 120.500 0.190 0.000 2.638 97 R HA 0.064 4.404 4.340 0.000 0.000 0.268 97 R C -0.782 175.696 176.300 0.297 0.000 1.006 97 R CA -0.083 56.146 56.100 0.214 0.000 1.088 97 R CB 0.079 30.509 30.300 0.217 0.000 0.950 97 R HN 0.505 nan 8.270 nan 0.000 0.419 98 E N 3.454 123.735 120.200 0.135 0.000 2.415 98 E HA 0.095 4.445 4.350 0.000 0.000 0.262 98 E C -1.857 174.665 176.600 -0.130 0.000 1.038 98 E CA -1.443 54.957 56.400 -0.000 0.000 0.921 98 E CB 0.439 30.145 29.700 0.011 0.000 0.950 98 E HN 0.541 nan 8.360 nan 0.000 0.438 99 P HA 0.169 nan 4.420 nan 0.000 0.274 99 P C -0.196 176.965 177.300 -0.232 0.000 1.231 99 P CA -0.322 62.293 63.100 -0.807 0.000 0.790 99 P CB 0.861 31.662 31.700 -1.498 0.000 0.951 100 R N 0.763 121.179 120.500 -0.139 0.000 2.705 100 R HA 0.447 4.787 4.340 0.000 0.000 0.246 100 R C 1.960 178.241 176.300 -0.031 0.000 1.142 100 R CA -0.631 55.507 56.100 0.063 0.000 1.114 100 R CB -0.783 29.554 30.300 0.062 0.000 1.256 100 R HN 0.598 nan 8.270 nan 0.000 0.536 101 G N -0.049 108.835 108.800 0.140 0.000 2.446 101 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 101 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 101 G C 1.180 176.103 174.900 0.038 0.000 1.168 101 G CA 0.934 46.109 45.100 0.125 0.000 0.771 101 G HN 0.486 nan 8.290 nan 0.000 0.551 102 S N 0.646 116.353 115.700 0.011 0.000 2.419 102 S HA -0.104 4.366 4.470 0.000 0.000 0.235 102 S C 1.905 176.466 174.600 -0.066 0.000 1.019 102 S CA 1.404 59.592 58.200 -0.020 0.000 0.982 102 S CB -0.188 63.015 63.200 0.006 0.000 0.789 102 S HN 0.413 nan 8.310 nan 0.000 0.490 103 D N 0.969 121.315 120.400 -0.090 0.000 2.183 103 D HA 0.110 4.750 4.640 0.000 0.000 0.205 103 D C 1.833 178.022 176.300 -0.185 0.000 0.962 103 D CA 0.604 54.561 54.000 -0.072 0.000 0.849 103 D CB -0.197 40.549 40.800 -0.090 0.000 0.978 103 D HN 0.356 nan 8.370 nan 0.000 0.488 104 I N 1.371 121.722 120.570 -0.365 0.000 2.361 104 I HA -0.192 3.978 4.170 0.000 0.000 0.251 104 I C 2.213 177.948 176.117 -0.635 0.000 1.133 104 I CA 0.833 61.811 61.300 -0.537 0.000 1.413 104 I CB -0.042 37.465 38.000 -0.821 0.000 1.073 104 I HN -0.100 nan 8.210 nan 0.000 0.424 105 A N 0.053 122.511 122.820 -0.602 0.000 2.251 105 A HA 0.315 4.635 4.320 0.000 0.000 0.209 105 A C 1.833 179.029 177.584 -0.647 0.000 1.187 105 A CA 0.738 52.107 52.037 -1.112 0.000 0.823 105 A CB -0.497 18.173 19.000 -0.549 0.000 0.846 105 A HN 0.550 nan 8.150 nan 0.000 0.486 106 G N -1.049 107.567 108.800 -0.307 0.000 2.143 106 G HA2 -0.316 3.644 3.960 0.000 0.000 0.249 106 G HA3 -0.316 3.644 3.960 0.000 0.000 0.249 106 G C 0.983 175.855 174.900 -0.047 0.000 0.981 106 G CA 1.411 46.448 45.100 -0.105 0.000 0.665 106 G HN 1.277 nan 8.290 nan 0.000 0.528 107 T N -3.320 111.202 114.554 -0.055 0.000 3.051 107 T HA 0.239 4.589 4.350 0.000 0.000 0.255 107 T C 1.896 176.599 174.700 0.005 0.000 1.085 107 T CA 2.053 64.147 62.100 -0.011 0.000 1.109 107 T CB 0.047 68.911 68.868 -0.006 0.000 0.921 107 T HN 1.121 nan 8.240 nan 0.000 0.488 108 T N -0.266 114.293 114.554 0.009 0.000 3.170 108 T HA 0.424 4.774 4.350 0.000 0.000 0.288 108 T C 0.385 175.114 174.700 0.048 0.000 0.992 108 T CA -0.089 62.027 62.100 0.027 0.000 0.909 108 T CB 0.024 68.911 68.868 0.031 0.000 1.133 108 T HN 0.498 nan 8.240 nan 0.000 0.530 109 S N 1.087 116.815 115.700 0.048 0.000 2.638 109 S HA 0.821 5.291 4.470 0.000 0.000 0.302 109 S C -0.134 174.478 174.600 0.020 0.000 1.096 109 S CA -0.580 57.663 58.200 0.072 0.000 0.953 109 S CB 1.865 65.164 63.200 0.166 0.000 1.107 109 S HN 0.508 nan 8.310 nan 0.000 0.503 110 T N -1.036 113.508 114.554 -0.017 0.000 2.938 110 T HA 0.565 4.915 4.350 0.000 0.000 0.285 110 T C 0.767 175.418 174.700 -0.081 0.000 1.028 110 T CA -0.815 61.258 62.100 -0.044 0.000 1.005 110 T CB 0.844 69.677 68.868 -0.058 0.000 1.157 110 T HN 0.448 nan 8.240 nan 0.000 0.550 111 L N 0.928 122.095 121.223 -0.094 0.000 2.044 111 L HA 0.038 4.379 4.340 0.000 0.000 0.205 111 L C 2.809 179.558 176.870 -0.202 0.000 1.075 111 L CA 1.849 56.606 54.840 -0.138 0.000 0.747 111 L CB -1.249 40.727 42.059 -0.139 0.000 0.903 111 L HN 0.914 nan 8.230 nan 0.000 0.435 112 Q N -1.420 118.266 119.800 -0.191 0.000 2.297 112 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 112 Q C 1.915 177.751 176.000 -0.273 0.000 0.962 112 Q CA 1.485 57.164 55.803 -0.207 0.000 0.879 112 Q CB -0.504 28.139 28.738 -0.157 0.000 0.947 112 Q HN 0.614 nan 8.270 nan 0.000 0.462 113 E N 1.320 121.345 120.200 -0.292 0.000 2.051 113 E HA -0.226 4.125 4.350 0.000 0.000 0.192 113 E C 2.105 178.353 176.600 -0.587 0.000 0.991 113 E CA 1.698 57.792 56.400 -0.511 0.000 0.799 113 E CB 0.106 29.567 29.700 -0.399 0.000 0.748 113 E HN 0.498 nan 8.360 nan 0.000 0.449 114 Q N -0.035 119.628 119.800 -0.227 0.000 2.124 114 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 114 Q C 2.231 178.203 176.000 -0.047 0.000 0.977 114 Q CA 1.287 57.082 55.803 -0.013 0.000 0.850 114 Q CB -0.068 28.686 28.738 0.027 0.000 0.901 114 Q HN 0.364 nan 8.270 nan 0.000 0.429 115 I N 0.527 121.010 120.570 -0.144 0.000 2.252 115 I HA -0.201 3.969 4.170 0.000 0.000 0.245 115 I C 2.324 178.404 176.117 -0.063 0.000 1.102 115 I CA 0.987 62.224 61.300 -0.106 0.000 1.385 115 I CB -0.733 37.167 38.000 -0.167 0.000 1.064 115 I HN 0.301 nan 8.210 nan 0.000 0.414 116 G N 0.903 109.617 108.800 -0.143 0.000 2.631 116 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 116 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 116 G C 1.299 176.268 174.900 0.117 0.000 1.214 116 G CA 0.763 45.826 45.100 -0.063 0.000 0.785 116 G HN 0.311 nan 8.290 nan 0.000 0.596 117 W N 0.454 121.759 121.300 0.009 0.000 2.305 117 W HA -0.009 4.651 4.660 0.000 0.000 0.308 117 W C 2.801 179.317 176.519 -0.005 0.000 1.226 117 W CA 1.086 58.395 57.345 -0.058 0.000 1.253 117 W CB -0.894 28.500 29.460 -0.110 0.000 1.146 117 W HN 0.228 nan 8.180 nan 0.000 0.507 118 M N -0.294 119.431 119.600 0.207 0.000 2.476 118 M HA -0.102 4.378 4.480 0.000 0.000 0.262 118 M C 1.801 178.160 176.300 0.099 0.000 1.079 118 M CA 1.903 57.272 55.300 0.116 0.000 1.104 118 M CB -0.337 32.304 32.600 0.069 0.000 1.409 118 M HN -0.036 nan 8.290 nan 0.000 0.467 119 T N -4.174 110.449 114.554 0.116 0.000 3.022 119 T HA 0.111 4.461 4.350 0.000 0.000 0.250 119 T C 0.814 175.581 174.700 0.112 0.000 1.060 119 T CA -0.166 61.985 62.100 0.085 0.000 1.013 119 T CB -0.155 68.735 68.868 0.035 0.000 0.982 119 T HN 0.292 nan 8.240 nan 0.000 0.508 120 H N 1.780 120.881 119.070 0.051 0.000 2.654 120 H HA 0.262 4.819 4.556 0.000 0.000 0.376 120 H C -0.312 175.045 175.328 0.049 0.000 1.503 120 H CA 0.248 56.328 56.048 0.054 0.000 1.464 120 H CB 0.403 30.221 29.762 0.094 0.000 1.565 120 H HN 0.328 nan 8.280 nan 0.000 0.614 121 N N 1.907 120.706 118.700 0.165 0.000 2.564 121 N HA 0.206 4.946 4.740 0.000 0.000 0.248 121 N C -2.227 173.345 175.510 0.103 0.000 0.986 121 N CA -1.152 51.953 53.050 0.093 0.000 0.921 121 N CB 1.404 39.915 38.487 0.040 0.000 1.136 121 N HN 0.396 nan 8.380 nan 0.000 0.509 122 P HA 0.274 nan 4.420 nan 0.000 0.275 122 P C -2.607 174.763 177.300 0.117 0.000 1.270 122 P CA -0.935 62.216 63.100 0.085 0.000 0.791 122 P CB 0.111 31.850 31.700 0.065 0.000 1.089 123 P HA 0.302 nan 4.420 nan 0.000 0.283 123 P C -1.059 176.293 177.300 0.086 0.000 1.271 123 P CA -0.277 62.894 63.100 0.117 0.000 0.841 123 P CB 0.714 32.465 31.700 0.085 0.000 1.122 124 I N 2.946 123.567 120.570 0.085 0.000 2.359 124 I HA 0.295 4.465 4.170 0.000 0.000 0.284 124 I C -2.169 173.940 176.117 -0.013 0.000 1.018 124 I CA -2.941 58.361 61.300 0.003 0.000 1.173 124 I CB 0.975 38.913 38.000 -0.104 0.000 1.326 124 I HN 0.128 nan 8.210 nan 0.000 0.462 125 P HA 0.112 nan 4.420 nan 0.000 0.241 125 P C 1.176 178.393 177.300 -0.138 0.000 1.780 125 P CA -0.285 62.785 63.100 -0.050 0.000 1.111 125 P CB 0.390 32.067 31.700 -0.038 0.000 1.852 126 V N 1.390 121.218 119.914 -0.144 0.000 2.392 126 V HA -0.137 3.983 4.120 0.000 0.000 0.249 126 V C 2.167 178.130 176.094 -0.217 0.000 1.059 126 V CA 2.302 64.442 62.300 -0.267 0.000 1.051 126 V CB -2.005 29.693 31.823 -0.208 0.000 0.658 126 V HN 0.342 nan 8.190 nan 0.000 0.455 127 G N -0.162 108.577 108.800 -0.103 0.000 2.421 127 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 127 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 127 G C 1.498 176.327 174.900 -0.118 0.000 1.171 127 G CA 0.840 45.897 45.100 -0.072 0.000 0.775 127 G HN 0.525 nan 8.290 nan 0.000 0.543 128 E N 0.433 120.558 120.200 -0.125 0.000 2.153 128 E HA -0.045 4.305 4.350 0.000 0.000 0.194 128 E C 2.570 179.055 176.600 -0.192 0.000 0.988 128 E CA 0.438 56.762 56.400 -0.125 0.000 0.811 128 E CB -0.167 29.483 29.700 -0.083 0.000 0.746 128 E HN 0.546 nan 8.360 nan 0.000 0.466 129 I N 0.088 120.475 120.570 -0.304 0.000 2.233 129 I HA -0.269 3.901 4.170 0.000 0.000 0.243 129 I C 2.429 178.053 176.117 -0.822 0.000 1.093 129 I CA 0.903 61.899 61.300 -0.507 0.000 1.380 129 I CB -0.326 37.267 38.000 -0.680 0.000 1.067 129 I HN 0.041 nan 8.210 nan 0.000 0.413 130 Y N 2.191 121.958 120.300 -0.888 0.000 2.224 130 Y HA -0.276 4.274 4.550 0.000 0.000 0.289 130 Y C 2.521 178.228 175.900 -0.321 0.000 1.146 130 Y CA 1.491 59.128 58.100 -0.772 0.000 1.182 130 Y CB -0.519 37.675 38.460 -0.443 0.000 0.983 130 Y HN 0.071 nan 8.280 nan 0.000 0.524 131 K N 0.149 120.421 120.400 -0.213 0.000 2.113 131 K HA -0.228 4.092 4.320 0.000 0.000 0.208 131 K C 2.303 178.894 176.600 -0.016 0.000 1.047 131 K CA 1.606 57.836 56.287 -0.095 0.000 0.928 131 K CB -0.160 32.301 32.500 -0.065 0.000 0.716 131 K HN 0.276 nan 8.250 nan 0.000 0.446 132 R N -0.502 119.966 120.500 -0.054 0.000 2.081 132 R HA -0.133 4.207 4.340 0.000 0.000 0.235 132 R C 2.152 178.572 176.300 0.199 0.000 1.131 132 R CA 1.697 57.833 56.100 0.059 0.000 0.960 132 R CB -0.249 30.093 30.300 0.070 0.000 0.856 132 R HN 0.368 nan 8.270 nan 0.000 0.436 133 W N 0.851 122.176 121.300 0.043 0.000 2.358 133 W HA -0.088 4.572 4.660 0.000 0.000 0.303 133 W C 1.985 178.486 176.519 -0.030 0.000 1.208 133 W CA 0.338 57.709 57.345 0.045 0.000 1.274 133 W CB -0.999 28.536 29.460 0.126 0.000 1.138 133 W HN 0.066 nan 8.180 nan 0.000 0.515 134 I N -0.138 120.480 120.570 0.080 0.000 2.226 134 I HA -0.305 3.865 4.170 0.000 0.000 0.245 134 I C 2.265 178.292 176.117 -0.151 0.000 1.100 134 I CA 1.375 62.586 61.300 -0.149 0.000 1.374 134 I CB -0.619 37.145 38.000 -0.393 0.000 1.057 134 I HN -0.176 nan 8.210 nan 0.000 0.413 135 I N 0.334 120.874 120.570 -0.050 0.000 2.286 135 I HA -0.295 3.875 4.170 0.000 0.000 0.248 135 I C 2.384 178.507 176.117 0.010 0.000 1.115 135 I CA 1.374 62.666 61.300 -0.012 0.000 1.392 135 I CB -0.212 37.833 38.000 0.075 0.000 1.065 135 I HN 0.201 nan 8.210 nan 0.000 0.418 136 L N 0.094 121.349 121.223 0.053 0.000 2.056 136 L HA -0.114 4.226 4.340 0.000 0.000 0.207 136 L C 2.659 179.533 176.870 0.006 0.000 1.078 136 L CA 1.493 56.361 54.840 0.046 0.000 0.749 136 L CB -1.062 41.044 42.059 0.078 0.000 0.901 136 L HN 0.311 nan 8.230 nan 0.000 0.433 137 G N 0.071 108.867 108.800 -0.007 0.000 2.418 137 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 137 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 137 G C 1.619 176.462 174.900 -0.094 0.000 1.158 137 G CA 0.500 45.573 45.100 -0.045 0.000 0.771 137 G HN 0.222 nan 8.290 nan 0.000 0.545 138 L N 0.435 121.588 121.223 -0.117 0.000 2.046 138 L HA -0.105 4.236 4.340 0.000 0.000 0.208 138 L C 2.723 179.557 176.870 -0.060 0.000 1.077 138 L CA 0.919 55.687 54.840 -0.119 0.000 0.747 138 L CB -0.506 41.493 42.059 -0.100 0.000 0.896 138 L HN 0.183 nan 8.230 nan 0.000 0.432 139 N N 0.310 118.997 118.700 -0.020 0.000 2.149 139 N HA -0.240 4.500 4.740 0.000 0.000 0.188 139 N C 1.860 177.367 175.510 -0.005 0.000 1.019 139 N CA 1.288 54.340 53.050 0.003 0.000 0.857 139 N CB -0.101 38.396 38.487 0.016 0.000 0.997 139 N HN 0.369 nan 8.380 nan 0.000 0.426 140 K N 1.182 121.569 120.400 -0.023 0.000 2.057 140 K HA -0.092 4.228 4.320 0.000 0.000 0.207 140 K C 2.095 178.680 176.600 -0.024 0.000 1.049 140 K CA 0.908 57.180 56.287 -0.025 0.000 0.931 140 K CB -0.050 32.431 32.500 -0.033 0.000 0.714 140 K HN 0.094 nan 8.250 nan 0.000 0.440 141 I N 0.542 121.071 120.570 -0.069 0.000 2.163 141 I HA -0.262 3.908 4.170 0.000 0.000 0.240 141 I C 2.287 178.438 176.117 0.057 0.000 1.081 141 I CA 0.853 62.100 61.300 -0.087 0.000 1.353 141 I CB -0.205 37.506 38.000 -0.483 0.000 1.054 141 I HN -0.045 nan 8.210 nan 0.000 0.407 142 V N 1.945 121.871 119.914 0.021 0.000 2.343 142 V HA -0.269 3.851 4.120 0.000 0.000 0.247 142 V C 2.652 178.804 176.094 0.097 0.000 1.051 142 V CA 2.289 64.650 62.300 0.103 0.000 1.036 142 V CB -0.962 30.914 31.823 0.089 0.000 0.654 142 V HN 0.529 nan 8.190 nan 0.000 0.451 143 R N 0.213 120.743 120.500 0.050 0.000 2.148 143 R HA -0.164 4.177 4.340 0.000 0.000 0.227 143 R C 2.137 178.438 176.300 0.002 0.000 1.103 143 R CA 1.845 57.961 56.100 0.027 0.000 0.983 143 R CB -0.609 29.697 30.300 0.010 0.000 0.874 143 R HN 0.465 nan 8.270 nan 0.000 0.451 144 M N 0.687 120.279 119.600 -0.014 0.000 2.077 144 M HA -0.083 4.397 4.480 0.000 0.000 0.261 144 M C 1.242 177.412 176.300 -0.216 0.000 1.070 144 M CA 1.719 56.928 55.300 -0.152 0.000 1.125 144 M CB -0.225 32.219 32.600 -0.259 0.000 1.339 144 M HN 0.144 nan 8.290 nan 0.000 0.409 145 Y N -0.243 120.066 120.300 0.016 0.000 2.448 145 Y HA 0.213 4.763 4.550 0.000 0.000 0.289 145 Y C 1.427 177.357 175.900 0.051 0.000 1.114 145 Y CA 0.485 58.614 58.100 0.049 0.000 1.235 145 Y CB -0.101 38.419 38.460 0.099 0.000 1.045 145 Y HN 0.363 nan 8.280 nan 0.000 0.554 146 S N 0.000 115.803 115.700 0.172 0.000 2.498 146 S HA 0.000 4.470 4.470 0.000 0.000 0.327 146 S CA 0.000 58.272 58.200 0.121 0.000 1.107 146 S CB 0.000 63.279 63.200 0.131 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517