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 2ge3_1_D DATA FIRST_RESID 7 DATA SEQUENCE TVTIKPIRAE HVESFHRALD AVSRERKYLS FLEAPPLEAV RAFVLDXIEN DATA SEQUENCE DHPQFVAIAD GDVIGWCDIR RQDRATRAHC GTLGXGILPA YRNKGLGARL DATA SEQUENCE XRRTLDAAHE FGLHRIELSV HADNARAIAL YEKIGFAHEG RARDAVSIDG DATA SEQUENCE HYIDSLNXAI IFGN 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.739 174.700 0.065 0.000 1.109 7 T CA 0.000 62.135 62.100 0.058 0.000 1.349 7 T CB 0.000 68.895 68.868 0.046 0.000 0.612 8 V N 4.040 123.985 119.914 0.051 0.000 2.482 8 V HA 0.759 4.879 4.120 0.000 0.000 0.295 8 V C -0.508 175.598 176.094 0.021 0.000 1.026 8 V CA -0.182 62.134 62.300 0.027 0.000 0.856 8 V CB 1.765 33.596 31.823 0.015 0.000 1.001 8 V HN 0.927 nan 8.190 nan 0.000 0.424 9 T N 8.345 122.912 114.554 0.021 0.000 2.733 9 T HA 0.562 4.913 4.350 0.000 0.000 0.294 9 T C -0.053 174.668 174.700 0.035 0.000 0.956 9 T CA 0.036 62.156 62.100 0.033 0.000 0.987 9 T CB 0.593 69.487 68.868 0.043 0.000 0.920 9 T HN 0.586 nan 8.240 nan 0.000 0.470 10 I N 4.595 125.194 120.570 0.048 0.000 2.416 10 I HA 0.364 4.534 4.170 0.000 0.000 0.288 10 I C 0.491 176.702 176.117 0.156 0.000 1.051 10 I CA -0.030 61.324 61.300 0.089 0.000 1.375 10 I CB 0.368 38.402 38.000 0.056 0.000 1.407 10 I HN 0.628 nan 8.210 nan 0.000 0.516 11 K N 6.035 126.551 120.400 0.193 0.000 2.556 11 K HA 0.646 4.966 4.320 0.000 0.000 0.274 11 K C -3.196 173.361 176.600 -0.073 0.000 0.966 11 K CA -1.962 54.408 56.287 0.137 0.000 0.865 11 K CB 1.763 34.297 32.500 0.057 0.000 1.444 11 K HN 0.013 nan 8.250 nan 0.000 0.433 12 P HA 0.083 nan 4.420 nan 0.000 0.271 12 P C -0.355 176.716 177.300 -0.380 0.000 1.218 12 P CA -0.338 62.342 63.100 -0.700 0.000 0.780 12 P CB 0.450 31.816 31.700 -0.555 0.000 0.901 13 I N 3.129 123.459 120.570 -0.401 0.000 2.692 13 I HA 0.026 4.196 4.170 0.000 0.000 0.284 13 I C 0.594 176.709 176.117 -0.004 0.000 1.159 13 I CA 0.282 61.431 61.300 -0.252 0.000 1.423 13 I CB 0.261 38.060 38.000 -0.334 0.000 1.380 13 I HN 0.202 nan 8.210 nan 0.000 0.580 14 R N 5.192 125.887 120.500 0.325 0.000 2.873 14 R HA 0.461 4.801 4.340 0.000 0.000 0.264 14 R C 0.459 176.779 176.300 0.033 0.000 1.026 14 R CA -0.344 55.810 56.100 0.090 0.000 1.002 14 R CB 1.262 31.560 30.300 -0.004 0.000 1.174 14 R HN 0.717 nan 8.270 nan 0.000 0.488 15 A N 0.900 123.706 122.820 -0.023 0.000 2.178 15 A HA -0.177 4.143 4.320 0.000 0.000 0.218 15 A C 1.664 179.222 177.584 -0.043 0.000 1.157 15 A CA 1.751 53.773 52.037 -0.025 0.000 0.689 15 A CB -0.486 18.496 19.000 -0.030 0.000 0.787 15 A HN 0.791 nan 8.150 nan 0.000 0.465 16 E N -0.616 119.519 120.200 -0.109 0.000 2.152 16 E HA -0.223 4.127 4.350 0.000 0.000 0.192 16 E C 1.038 177.528 176.600 -0.182 0.000 0.983 16 E CA 1.089 57.385 56.400 -0.173 0.000 0.818 16 E CB -0.631 28.919 29.700 -0.250 0.000 0.758 16 E HN 0.764 nan 8.360 nan 0.000 0.467 17 H N 0.499 119.557 119.070 -0.020 0.000 2.556 17 H HA 0.060 4.616 4.556 0.000 0.000 0.268 17 H C 2.028 177.389 175.328 0.054 0.000 0.996 17 H CA 0.667 56.715 56.048 -0.000 0.000 1.157 17 H CB 0.495 30.228 29.762 -0.049 0.000 1.355 17 H HN 0.116 nan 8.280 nan 0.000 0.597 18 V N 0.889 120.888 119.914 0.142 0.000 2.453 18 V HA -0.197 3.923 4.120 0.000 0.000 0.247 18 V C 2.020 178.217 176.094 0.171 0.000 1.048 18 V CA 1.470 63.878 62.300 0.180 0.000 1.049 18 V CB -0.121 31.760 31.823 0.098 0.000 0.672 18 V HN 0.280 nan 8.190 nan 0.000 0.457 19 E N 0.284 120.543 120.200 0.099 0.000 2.038 19 E HA -0.211 4.139 4.350 0.000 0.000 0.195 19 E C 2.473 179.154 176.600 0.134 0.000 1.000 19 E CA 1.794 58.246 56.400 0.087 0.000 0.803 19 E CB -0.704 29.022 29.700 0.043 0.000 0.750 19 E HN 0.450 nan 8.360 nan 0.000 0.448 20 S N -0.749 115.038 115.700 0.145 0.000 2.368 20 S HA -0.158 4.313 4.470 0.000 0.000 0.225 20 S C 1.697 176.404 174.600 0.180 0.000 1.030 20 S CA 0.961 59.251 58.200 0.151 0.000 0.999 20 S CB -0.386 62.914 63.200 0.167 0.000 0.844 20 S HN 0.316 nan 8.310 nan 0.000 0.459 21 F N 1.775 121.747 119.950 0.037 0.000 2.171 21 F HA -0.047 4.480 4.527 0.000 0.000 0.300 21 F C 2.095 177.847 175.800 -0.080 0.000 1.090 21 F CA 2.140 60.113 58.000 -0.046 0.000 1.293 21 F CB -0.914 38.049 39.000 -0.062 0.000 1.013 21 F HN 0.414 nan 8.300 nan 0.000 0.486 22 H N -0.121 118.853 119.070 -0.160 0.000 2.428 22 H HA 0.044 4.601 4.556 0.000 0.000 0.296 22 H C 2.448 177.669 175.328 -0.179 0.000 1.062 22 H CA 1.664 57.564 56.048 -0.247 0.000 1.350 22 H CB -0.095 29.589 29.762 -0.130 0.000 1.403 22 H HN 0.127 nan 8.280 nan 0.000 0.533 23 R N -0.421 120.040 120.500 -0.065 0.000 2.115 23 R HA -0.054 4.286 4.340 0.000 0.000 0.230 23 R C 2.307 178.553 176.300 -0.091 0.000 1.111 23 R CA 0.936 56.993 56.100 -0.072 0.000 0.976 23 R CB -0.124 30.191 30.300 0.025 0.000 0.870 23 R HN 0.395 nan 8.270 nan 0.000 0.445 24 A N 0.890 123.660 122.820 -0.083 0.000 1.855 24 A HA -0.114 4.206 4.320 0.000 0.000 0.213 24 A C 1.950 179.463 177.584 -0.118 0.000 1.195 24 A CA 0.673 52.708 52.037 -0.004 0.000 0.610 24 A CB -0.523 18.549 19.000 0.120 0.000 0.837 24 A HN 0.176 nan 8.150 nan 0.000 0.444 25 L N 0.201 121.137 121.223 -0.477 0.000 2.127 25 L HA -0.171 4.169 4.340 0.000 0.000 0.211 25 L C 1.672 178.369 176.870 -0.289 0.000 1.089 25 L CA 2.458 56.927 54.840 -0.618 0.000 0.757 25 L CB -0.867 40.596 42.059 -0.994 0.000 0.899 25 L HN 0.439 nan 8.230 nan 0.000 0.434 26 D N -1.194 119.010 120.400 -0.327 0.000 2.144 26 D HA 0.019 4.659 4.640 0.000 0.000 0.207 26 D C 2.163 178.418 176.300 -0.074 0.000 0.970 26 D CA 1.202 55.066 54.000 -0.226 0.000 0.853 26 D CB 0.031 40.615 40.800 -0.360 0.000 1.007 26 D HN 0.289 nan 8.370 nan 0.000 0.469 27 A N -0.003 122.783 122.820 -0.057 0.000 2.093 27 A HA -0.161 4.160 4.320 0.000 0.000 0.222 27 A C 2.213 179.852 177.584 0.090 0.000 1.162 27 A CA 1.502 53.552 52.037 0.022 0.000 0.655 27 A CB -0.484 18.537 19.000 0.035 0.000 0.805 27 A HN 0.221 nan 8.150 nan 0.000 0.461 28 V N -1.407 118.588 119.914 0.135 0.000 2.403 28 V HA -0.103 4.017 4.120 0.000 0.000 0.239 28 V C 2.615 178.851 176.094 0.237 0.000 1.041 28 V CA 1.673 64.112 62.300 0.231 0.000 1.051 28 V CB -0.814 31.222 31.823 0.354 0.000 0.704 28 V HN 0.508 nan 8.190 nan 0.000 0.472 29 S N 0.128 115.957 115.700 0.214 0.000 2.380 29 S HA -0.299 4.171 4.470 0.000 0.000 0.229 29 S C 2.043 176.724 174.600 0.135 0.000 1.043 29 S CA 1.864 60.184 58.200 0.202 0.000 1.038 29 S CB -0.444 62.865 63.200 0.182 0.000 0.872 29 S HN 0.442 nan 8.310 nan 0.000 0.456 30 R N 1.210 121.763 120.500 0.088 0.000 2.154 30 R HA -0.102 4.238 4.340 0.000 0.000 0.248 30 R C 0.328 176.663 176.300 0.059 0.000 1.155 30 R CA 1.014 57.149 56.100 0.057 0.000 0.979 30 R CB -0.334 29.986 30.300 0.035 0.000 0.869 30 R HN 0.592 nan 8.270 nan 0.000 0.452 31 E N 1.721 121.973 120.200 0.087 0.000 1.795 31 E HA 0.001 4.351 4.350 0.000 0.000 0.261 31 E C -0.421 176.180 176.600 0.003 0.000 1.238 31 E CA -0.044 56.388 56.400 0.054 0.000 1.001 31 E CB 0.216 29.990 29.700 0.124 0.000 1.065 31 E HN 0.113 nan 8.360 nan 0.000 0.418 32 R N 3.403 123.898 120.500 -0.008 0.000 4.750 32 R HA -0.101 4.239 4.340 0.000 0.000 0.163 32 R C 0.999 177.262 176.300 -0.062 0.000 2.099 32 R CA 0.594 56.689 56.100 -0.008 0.000 1.621 32 R CB -0.378 29.918 30.300 -0.007 0.000 1.341 32 R HN 0.521 nan 8.270 nan 0.000 0.819 33 K N -2.196 118.122 120.400 -0.138 0.000 2.591 33 K HA 0.009 4.330 4.320 0.000 0.000 0.207 33 K C 0.255 176.656 176.600 -0.331 0.000 1.711 33 K CA -0.134 55.983 56.287 -0.284 0.000 1.059 33 K CB 0.291 32.502 32.500 -0.481 0.000 1.449 33 K HN 0.163 nan 8.250 nan 0.000 0.605 34 Y N 1.845 122.200 120.300 0.092 0.000 2.583 34 Y HA 0.372 4.922 4.550 0.000 0.000 0.270 34 Y C 1.191 177.005 175.900 -0.143 0.000 1.113 34 Y CA -0.778 57.297 58.100 -0.043 0.000 1.307 34 Y CB 0.416 38.861 38.460 -0.025 0.000 1.369 34 Y HN -0.221 nan 8.280 nan 0.000 0.506 35 L N 0.670 121.999 121.223 0.177 0.000 2.468 35 L HA 0.163 4.503 4.340 0.000 0.000 0.254 35 L C 1.323 178.250 176.870 0.094 0.000 1.171 35 L CA -0.053 54.854 54.840 0.111 0.000 0.809 35 L CB 0.770 42.979 42.059 0.250 0.000 1.155 35 L HN 0.167 nan 8.230 nan 0.000 0.473 36 S N -1.040 114.630 115.700 -0.049 0.000 2.593 36 S HA 0.180 4.650 4.470 0.000 0.000 0.217 36 S C 0.070 174.575 174.600 -0.158 0.000 0.966 36 S CA -0.250 57.897 58.200 -0.089 0.000 0.914 36 S CB -0.313 62.786 63.200 -0.168 0.000 0.776 36 S HN 0.270 nan 8.310 nan 0.000 0.523 37 F N 1.327 121.352 119.950 0.124 0.000 2.408 37 F HA 0.513 5.040 4.527 0.000 0.000 0.344 37 F C 0.954 176.806 175.800 0.087 0.000 1.112 37 F CA -1.462 56.599 58.000 0.103 0.000 1.096 37 F CB 1.096 40.161 39.000 0.110 0.000 1.129 37 F HN -0.069 nan 8.300 nan 0.000 0.486 38 L N 1.250 122.625 121.223 0.253 0.000 2.567 38 L HA 0.215 4.555 4.340 0.000 0.000 0.225 38 L C 0.337 177.275 176.870 0.113 0.000 1.119 38 L CA 0.744 55.672 54.840 0.146 0.000 0.871 38 L CB 0.041 42.157 42.059 0.095 0.000 1.036 38 L HN 0.703 nan 8.230 nan 0.000 0.459 39 E N -1.976 118.296 120.200 0.120 0.000 2.343 39 E HA 0.521 4.872 4.350 0.000 0.000 0.257 39 E C -0.520 176.066 176.600 -0.023 0.000 1.079 39 E CA -0.441 55.981 56.400 0.037 0.000 0.891 39 E CB 1.011 30.718 29.700 0.013 0.000 1.732 39 E HN 0.010 nan 8.360 nan 0.000 0.465 40 A N 1.026 123.786 122.820 -0.101 0.000 2.665 40 A HA 0.018 4.338 4.320 0.000 0.000 0.267 40 A C -2.011 175.449 177.584 -0.207 0.000 1.243 40 A CA 0.090 52.031 52.037 -0.160 0.000 1.029 40 A CB -1.340 17.615 19.000 -0.075 0.000 1.110 40 A HN 0.423 nan 8.150 nan 0.000 0.538 41 P HA -0.101 nan 4.420 nan 0.000 0.247 41 P C -2.227 174.944 177.300 -0.216 0.000 1.073 41 P CA 0.317 63.220 63.100 -0.328 0.000 0.773 41 P CB -0.869 30.464 31.700 -0.612 0.000 0.653 42 P HA -0.023 nan 4.420 nan 0.000 0.271 42 P C 1.241 178.386 177.300 -0.259 0.000 1.238 42 P CA -0.455 62.578 63.100 -0.112 0.000 0.794 42 P CB 0.380 32.006 31.700 -0.123 0.000 0.959 43 L N 1.208 122.159 121.223 -0.454 0.000 2.012 43 L HA -0.215 4.125 4.340 0.000 0.000 0.210 43 L C 1.858 178.512 176.870 -0.359 0.000 1.073 43 L CA 2.048 56.475 54.840 -0.689 0.000 0.748 43 L CB -1.100 40.534 42.059 -0.708 0.000 0.891 43 L HN 0.249 nan 8.230 nan 0.000 0.431 44 E N 0.244 120.292 120.200 -0.253 0.000 2.153 44 E HA -0.178 4.172 4.350 0.000 0.000 0.194 44 E C 2.180 178.653 176.600 -0.211 0.000 0.988 44 E CA 1.284 57.572 56.400 -0.186 0.000 0.811 44 E CB -0.591 29.025 29.700 -0.140 0.000 0.746 44 E HN 0.680 nan 8.360 nan 0.000 0.466 45 A N 0.922 123.572 122.820 -0.283 0.000 2.119 45 A HA -0.036 4.284 4.320 0.000 0.000 0.217 45 A C 2.359 179.567 177.584 -0.626 0.000 1.153 45 A CA 0.939 52.721 52.037 -0.424 0.000 0.692 45 A CB -0.238 18.482 19.000 -0.466 0.000 0.799 45 A HN 0.170 nan 8.150 nan 0.000 0.458 46 V N -0.416 119.258 119.914 -0.400 0.000 2.599 46 V HA 0.019 4.139 4.120 0.000 0.000 0.245 46 V C 2.135 178.232 176.094 0.005 0.000 1.046 46 V CA 1.516 63.703 62.300 -0.189 0.000 1.065 46 V CB -0.419 31.386 31.823 -0.029 0.000 0.703 46 V HN 0.619 nan 8.190 nan 0.000 0.464 47 R N -0.157 120.308 120.500 -0.059 0.000 2.366 47 R HA 0.123 4.463 4.340 0.000 0.000 0.201 47 R C 1.354 177.642 176.300 -0.020 0.000 1.057 47 R CA 1.034 57.119 56.100 -0.025 0.000 1.086 47 R CB -0.190 30.074 30.300 -0.059 0.000 0.914 47 R HN 0.592 nan 8.270 nan 0.000 0.476 48 A N -0.415 122.395 122.820 -0.016 0.000 2.011 48 A HA 0.178 4.498 4.320 0.000 0.000 0.204 48 A C 1.584 179.266 177.584 0.162 0.000 1.520 48 A CA -0.171 51.885 52.037 0.030 0.000 0.819 48 A CB -0.566 18.422 19.000 -0.020 0.000 1.087 48 A HN 0.344 nan 8.150 nan 0.000 0.526 49 F N 0.672 120.623 119.950 0.001 0.000 2.037 49 F HA -0.339 4.188 4.527 0.000 0.000 0.296 49 F C 2.519 178.326 175.800 0.012 0.000 1.132 49 F CA 1.717 59.730 58.000 0.022 0.000 1.211 49 F CB -0.276 38.752 39.000 0.046 0.000 0.951 49 F HN 0.076 nan 8.300 nan 0.000 0.503 50 V N 0.645 120.697 119.914 0.230 0.000 2.237 50 V HA -0.321 3.799 4.120 0.000 0.000 0.245 50 V C 2.214 178.315 176.094 0.011 0.000 1.046 50 V CA 1.819 64.157 62.300 0.064 0.000 1.007 50 V CB -0.808 31.031 31.823 0.026 0.000 0.638 50 V HN 0.331 nan 8.190 nan 0.000 0.445 51 L N -0.384 120.852 121.223 0.021 0.000 2.051 51 L HA -0.186 4.154 4.340 0.000 0.000 0.214 51 L C 1.245 178.101 176.870 -0.023 0.000 1.076 51 L CA 1.152 55.987 54.840 -0.008 0.000 0.758 51 L CB -0.696 41.361 42.059 -0.003 0.000 0.890 51 L HN 0.395 nan 8.230 nan 0.000 0.433 55 E N 2.060 122.201 120.200 -0.098 0.000 2.118 55 E HA -0.146 4.204 4.350 0.000 0.000 0.195 55 E C 0.765 177.317 176.600 -0.081 0.000 0.992 55 E CA 1.314 57.670 56.400 -0.074 0.000 0.804 55 E CB -0.135 29.528 29.700 -0.062 0.000 0.741 55 E HN 0.427 nan 8.360 nan 0.000 0.458 56 N N 1.119 119.711 118.700 -0.179 0.000 2.362 56 N HA -0.045 4.695 4.740 0.000 0.000 0.204 56 N C -0.601 174.859 175.510 -0.083 0.000 1.166 56 N CA 0.417 53.352 53.050 -0.192 0.000 0.831 56 N CB 0.467 38.658 38.487 -0.495 0.000 1.008 56 N HN 0.051 nan 8.380 nan 0.000 0.472 57 D N -0.273 120.096 120.400 -0.053 0.000 3.041 57 D HA -0.203 4.437 4.640 0.000 0.000 0.214 57 D C -0.227 175.952 176.300 -0.203 0.000 1.153 57 D CA 1.119 55.114 54.000 -0.009 0.000 0.972 57 D CB -1.575 39.362 40.800 0.227 0.000 1.126 57 D HN 0.403 nan 8.370 nan 0.000 0.400 58 H N -0.083 118.761 119.070 -0.378 0.000 3.173 58 H HA 0.109 4.665 4.556 0.000 0.000 0.311 58 H C -1.847 173.303 175.328 -0.297 0.000 0.972 58 H CA -0.862 54.926 56.048 -0.434 0.000 1.384 58 H CB -0.303 29.327 29.762 -0.220 0.000 1.349 58 H HN 0.084 nan 8.280 nan 0.000 0.582 59 P HA 0.035 nan 4.420 nan 0.000 0.261 59 P C -0.414 176.935 177.300 0.082 0.000 1.203 59 P CA 0.358 63.479 63.100 0.035 0.000 0.767 59 P CB 0.363 32.118 31.700 0.092 0.000 0.785 60 Q N 2.941 122.736 119.800 -0.009 0.000 2.268 60 Q HA 0.559 4.899 4.340 0.000 0.000 0.266 60 Q C -1.814 173.995 176.000 -0.318 0.000 1.006 60 Q CA -0.509 55.270 55.803 -0.041 0.000 0.824 60 Q CB 1.061 29.734 28.738 -0.109 0.000 1.306 60 Q HN 0.193 nan 8.270 nan 0.000 0.424 61 F N 1.875 121.807 119.950 -0.030 0.000 2.576 61 F HA 0.656 5.183 4.527 0.000 0.000 0.313 61 F C -0.347 175.427 175.800 -0.043 0.000 1.078 61 F CA -0.739 57.234 58.000 -0.046 0.000 0.921 61 F CB 2.083 41.074 39.000 -0.015 0.000 1.232 61 F HN 0.331 nan 8.300 nan 0.000 0.459 62 V N -0.077 119.849 119.914 0.020 0.000 2.864 62 V HA 0.980 5.100 4.120 0.000 0.000 0.314 62 V C -0.680 175.432 176.094 0.029 0.000 1.073 62 V CA -1.237 61.066 62.300 0.006 0.000 0.956 62 V CB 1.349 33.043 31.823 -0.214 0.000 1.023 62 V HN 0.961 nan 8.190 nan 0.000 0.435 63 A N 3.401 126.245 122.820 0.041 0.000 2.304 63 A HA 0.888 5.208 4.320 0.000 0.000 0.323 63 A C -0.875 176.682 177.584 -0.046 0.000 1.195 63 A CA -0.493 51.539 52.037 -0.008 0.000 0.826 63 A CB 0.737 19.718 19.000 -0.033 0.000 1.184 63 A HN 0.820 nan 8.150 nan 0.000 0.496 64 I N 2.101 122.646 120.570 -0.042 0.000 2.355 64 I HA 0.537 4.707 4.170 0.000 0.000 0.288 64 I C 0.437 176.522 176.117 -0.055 0.000 0.999 64 I CA 0.328 61.611 61.300 -0.029 0.000 1.163 64 I CB 1.744 39.764 38.000 0.035 0.000 1.316 64 I HN 0.710 nan 8.210 nan 0.000 0.454 65 A N 3.958 126.716 122.820 -0.104 0.000 2.330 65 A HA 0.540 4.860 4.320 0.000 0.000 0.327 65 A C 0.020 177.624 177.584 0.032 0.000 1.155 65 A CA -0.554 51.459 52.037 -0.041 0.000 0.803 65 A CB 0.445 19.375 19.000 -0.116 0.000 1.208 65 A HN 0.769 nan 8.150 nan 0.000 0.477 66 D N 1.328 121.767 120.400 0.065 0.000 2.859 66 D HA -0.090 4.550 4.640 0.000 0.000 0.215 66 D C 1.434 177.767 176.300 0.055 0.000 1.253 66 D CA 2.783 56.821 54.000 0.063 0.000 0.673 66 D CB -0.910 39.936 40.800 0.075 0.000 0.941 66 D HN 1.876 nan 8.370 nan 0.000 0.394 67 G N 0.986 109.817 108.800 0.052 0.000 2.435 67 G HA2 -0.356 3.604 3.960 0.000 0.000 0.245 67 G HA3 -0.356 3.604 3.960 0.000 0.000 0.245 67 G C 0.177 175.121 174.900 0.073 0.000 1.073 67 G CA 0.397 45.532 45.100 0.059 0.000 0.638 67 G HN 0.588 nan 8.290 nan 0.000 0.521 68 D N 0.261 120.696 120.400 0.059 0.000 2.210 68 D HA 0.529 5.169 4.640 0.000 0.000 0.249 68 D C 0.447 176.778 176.300 0.051 0.000 1.062 68 D CA -0.390 53.651 54.000 0.068 0.000 0.891 68 D CB 1.898 42.736 40.800 0.064 0.000 1.186 68 D HN 0.189 nan 8.370 nan 0.000 0.432 69 V N 3.076 123.049 119.914 0.099 0.000 2.450 69 V HA 0.022 4.142 4.120 0.000 0.000 0.281 69 V C 1.071 177.220 176.094 0.092 0.000 1.019 69 V CA 0.335 62.701 62.300 0.109 0.000 1.062 69 V CB -0.028 31.918 31.823 0.205 0.000 0.979 69 V HN 0.474 nan 8.190 nan 0.000 0.477 70 I N 2.333 122.896 120.570 -0.011 0.000 4.288 70 I HA 0.675 4.845 4.170 0.000 0.000 0.331 70 I C 0.816 176.936 176.117 0.005 0.000 1.322 70 I CA 0.306 61.548 61.300 -0.098 0.000 1.149 70 I CB 0.201 37.831 38.000 -0.617 0.000 1.112 70 I HN 0.493 nan 8.210 nan 0.000 0.403 71 G N 0.153 109.008 108.800 0.090 0.000 2.692 71 G HA2 0.603 4.563 3.960 0.000 0.000 0.291 71 G HA3 0.603 4.563 3.960 0.000 0.000 0.291 71 G C -2.399 172.696 174.900 0.324 0.000 1.423 71 G CA -0.521 44.638 45.100 0.099 0.000 0.843 71 G HN 0.438 nan 8.290 nan 0.000 0.486 72 W N -1.318 120.038 121.300 0.094 0.000 3.248 72 W HA 0.655 5.315 4.660 0.000 0.000 0.311 72 W C -1.695 174.890 176.519 0.110 0.000 1.258 72 W CA -1.631 55.781 57.345 0.111 0.000 1.191 72 W CB 1.021 30.616 29.460 0.226 0.000 1.389 72 W HN 0.743 nan 8.180 nan 0.000 0.561 73 C N 4.588 124.036 119.300 0.247 0.000 2.551 73 C HA 0.737 5.197 4.460 0.000 0.000 0.332 73 C C -1.438 173.712 174.990 0.267 0.000 1.139 73 C CA -0.195 58.923 59.018 0.166 0.000 1.328 73 C CB 0.049 27.836 27.740 0.078 0.000 1.903 73 C HN 0.753 nan 8.230 nan 0.000 0.459 74 D N 4.007 124.555 120.400 0.248 0.000 2.661 74 D HA 0.670 5.310 4.640 0.000 0.000 0.228 74 D C -1.077 175.291 176.300 0.113 0.000 1.183 74 D CA -0.440 53.671 54.000 0.186 0.000 0.844 74 D CB 0.988 41.889 40.800 0.167 0.000 1.555 74 D HN 0.445 nan 8.370 nan 0.000 0.453 75 I N 0.709 121.316 120.570 0.062 0.000 2.411 75 I HA 0.328 4.498 4.170 0.000 0.000 0.284 75 I C -0.267 175.784 176.117 -0.110 0.000 1.012 75 I CA -0.991 60.308 61.300 -0.003 0.000 1.119 75 I CB 1.263 39.276 38.000 0.022 0.000 1.261 75 I HN 0.207 nan 8.210 nan 0.000 0.448 76 R N 5.675 126.100 120.500 -0.125 0.000 2.265 76 R HA 0.518 4.858 4.340 0.000 0.000 0.319 76 R C -0.221 175.898 176.300 -0.300 0.000 1.006 76 R CA -0.830 55.117 56.100 -0.256 0.000 0.880 76 R CB 1.225 31.480 30.300 -0.076 0.000 1.077 76 R HN 0.579 nan 8.270 nan 0.000 0.454 77 R N 2.048 122.211 120.500 -0.561 0.000 2.623 77 R HA -0.036 4.304 4.340 0.000 0.000 0.271 77 R C 0.031 176.259 176.300 -0.119 0.000 1.043 77 R CA 0.087 56.017 56.100 -0.282 0.000 1.083 77 R CB 0.674 30.820 30.300 -0.257 0.000 0.974 77 R HN 0.505 nan 8.270 nan 0.000 0.436 78 Q N 2.026 121.785 119.800 -0.068 0.000 2.394 78 Q HA -0.033 4.307 4.340 0.000 0.000 0.248 78 Q C 0.184 176.191 176.000 0.011 0.000 0.992 78 Q CA 0.344 56.125 55.803 -0.036 0.000 0.888 78 Q CB 0.937 29.636 28.738 -0.065 0.000 1.257 78 Q HN 0.701 nan 8.270 nan 0.000 0.462 79 D N 1.124 121.539 120.400 0.024 0.000 2.154 79 D HA -0.029 4.611 4.640 0.000 0.000 0.211 79 D C 0.120 176.446 176.300 0.042 0.000 0.977 79 D CA 0.423 54.450 54.000 0.046 0.000 0.869 79 D CB 0.192 41.019 40.800 0.045 0.000 1.022 79 D HN 0.290 nan 8.370 nan 0.000 0.461 80 R N 1.173 121.692 120.500 0.032 0.000 2.587 80 R HA 0.025 4.365 4.340 0.000 0.000 0.268 80 R C 1.080 177.407 176.300 0.044 0.000 0.978 80 R CA 0.128 56.249 56.100 0.035 0.000 1.097 80 R CB 0.344 30.661 30.300 0.029 0.000 0.917 80 R HN 0.156 nan 8.270 nan 0.000 0.414 81 A N 2.472 125.321 122.820 0.048 0.000 1.933 81 A HA -0.170 4.150 4.320 0.000 0.000 0.218 81 A C 2.043 179.674 177.584 0.078 0.000 1.175 81 A CA 2.015 54.087 52.037 0.057 0.000 0.628 81 A CB -0.578 18.450 19.000 0.046 0.000 0.814 81 A HN 0.869 nan 8.150 nan 0.000 0.444 82 T N -3.231 111.368 114.554 0.076 0.000 3.113 82 T HA 0.025 4.375 4.350 0.000 0.000 0.263 82 T C 1.360 176.164 174.700 0.173 0.000 1.143 82 T CA 0.736 62.900 62.100 0.107 0.000 1.090 82 T CB -0.137 68.777 68.868 0.077 0.000 0.922 82 T HN 0.375 nan 8.240 nan 0.000 0.521 83 R N 0.168 120.720 120.500 0.087 0.000 2.432 83 R HA 0.502 4.842 4.340 0.000 0.000 0.260 83 R C 2.014 178.231 176.300 -0.138 0.000 0.935 83 R CA 0.539 56.619 56.100 -0.032 0.000 1.080 83 R CB -0.056 30.221 30.300 -0.039 0.000 1.155 83 R HN 0.493 nan 8.270 nan 0.000 0.531 84 A N 1.538 124.379 122.820 0.035 0.000 2.119 84 A HA -0.118 4.202 4.320 0.000 0.000 0.216 84 A C 1.499 179.124 177.584 0.069 0.000 1.152 84 A CA 0.699 52.768 52.037 0.053 0.000 0.708 84 A CB -0.582 18.481 19.000 0.106 0.000 0.805 84 A HN 0.385 nan 8.150 nan 0.000 0.460 85 H N -2.485 116.635 119.070 0.084 0.000 2.553 85 H HA 0.210 4.766 4.556 0.000 0.000 0.269 85 H C -0.275 175.145 175.328 0.153 0.000 1.011 85 H CA 0.134 56.256 56.048 0.123 0.000 1.150 85 H CB -0.936 28.882 29.762 0.093 0.000 1.339 85 H HN 0.294 nan 8.280 nan 0.000 0.604 86 C N 0.810 119.963 119.300 -0.245 0.000 2.626 86 C HA 0.786 5.246 4.460 0.000 0.000 0.310 86 C C 0.731 175.659 174.990 -0.103 0.000 1.191 86 C CA -0.172 58.708 59.018 -0.231 0.000 1.517 86 C CB 1.528 29.018 27.740 -0.416 0.000 2.102 86 C HN 0.762 nan 8.230 nan 0.000 0.479 87 G N 1.294 110.059 108.800 -0.058 0.000 2.694 87 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 87 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 87 G C -1.292 173.577 174.900 -0.052 0.000 1.386 87 G CA -0.208 44.853 45.100 -0.065 0.000 0.872 87 G HN 0.583 nan 8.290 nan 0.000 0.475 88 T N 1.132 115.650 114.554 -0.060 0.000 2.758 88 T HA 0.397 4.747 4.350 0.000 0.000 0.285 88 T C 0.026 174.700 174.700 -0.043 0.000 0.981 88 T CA -0.187 61.878 62.100 -0.058 0.000 0.965 88 T CB 1.179 70.013 68.868 -0.057 0.000 0.927 88 T HN 0.439 nan 8.240 nan 0.000 0.448 89 L N 3.718 124.903 121.223 -0.064 0.000 2.367 89 L HA 0.671 5.011 4.340 0.000 0.000 0.275 89 L C 0.592 177.421 176.870 -0.069 0.000 1.129 89 L CA 0.277 55.082 54.840 -0.058 0.000 0.839 89 L CB 0.266 42.257 42.059 -0.112 0.000 1.133 89 L HN 0.756 nan 8.230 nan 0.000 0.453 93 I N 2.146 122.403 120.570 -0.521 0.000 2.512 93 I HA 0.317 4.488 4.170 0.000 0.000 0.287 93 I C 0.392 176.453 176.117 -0.093 0.000 1.069 93 I CA -0.779 60.378 61.300 -0.238 0.000 1.056 93 I CB 2.026 39.917 38.000 -0.182 0.000 1.229 93 I HN 0.305 nan 8.210 nan 0.000 0.429 94 L N 7.342 128.602 121.223 0.061 0.000 2.529 94 L HA -0.017 4.324 4.340 0.000 0.000 0.287 94 L C -1.203 175.748 176.870 0.135 0.000 1.241 94 L CA -0.773 54.157 54.840 0.150 0.000 0.857 94 L CB 0.326 42.532 42.059 0.245 0.000 1.113 94 L HN 0.381 nan 8.230 nan 0.000 0.504 95 P HA -0.239 nan 4.420 nan 0.000 0.214 95 P C 1.319 178.625 177.300 0.010 0.000 1.163 95 P CA 1.811 64.938 63.100 0.045 0.000 0.889 95 P CB 0.096 31.831 31.700 0.059 0.000 0.790 96 A N -1.843 120.971 122.820 -0.011 0.000 2.042 96 A HA -0.230 4.090 4.320 0.000 0.000 0.222 96 A C 1.554 178.883 177.584 -0.424 0.000 1.167 96 A CA 1.781 53.673 52.037 -0.243 0.000 0.649 96 A CB -1.824 16.948 19.000 -0.379 0.000 0.809 96 A HN 0.285 nan 8.150 nan 0.000 0.457 97 Y N -0.981 119.309 120.300 -0.017 0.000 2.467 97 Y HA 0.249 4.799 4.550 0.000 0.000 0.250 97 Y C 1.067 176.936 175.900 -0.052 0.000 1.155 97 Y CA -0.421 57.664 58.100 -0.025 0.000 1.249 97 Y CB 0.247 38.699 38.460 -0.014 0.000 1.146 97 Y HN 0.149 nan 8.280 nan 0.000 0.524 98 R N 0.647 121.160 120.500 0.022 0.000 2.560 98 R HA 0.158 4.498 4.340 0.000 0.000 0.270 98 R C 0.310 176.584 176.300 -0.043 0.000 1.074 98 R CA 0.082 56.160 56.100 -0.036 0.000 1.140 98 R CB 0.079 30.328 30.300 -0.084 0.000 1.073 98 R HN 0.384 nan 8.270 nan 0.000 0.527 99 N N -0.193 118.474 118.700 -0.054 0.000 2.782 99 N HA -0.208 4.533 4.740 0.000 0.000 0.251 99 N C 0.077 175.568 175.510 -0.031 0.000 1.101 99 N CA 0.502 53.523 53.050 -0.047 0.000 0.764 99 N CB -0.487 37.973 38.487 -0.045 0.000 1.122 99 N HN 0.391 nan 8.380 nan 0.000 0.561 100 K N -0.108 120.280 120.400 -0.019 0.000 2.211 100 K HA 0.224 4.544 4.320 0.000 0.000 0.201 100 K C 1.601 178.198 176.600 -0.005 0.000 1.052 100 K CA 1.465 57.750 56.287 -0.004 0.000 0.973 100 K CB -0.056 32.461 32.500 0.028 0.000 0.766 100 K HN 0.446 nan 8.250 nan 0.000 0.466 101 G N 0.060 108.852 108.800 -0.014 0.000 2.163 101 G HA2 -0.236 3.724 3.960 0.000 0.000 0.213 101 G HA3 -0.236 3.724 3.960 0.000 0.000 0.213 101 G C 0.689 175.582 174.900 -0.011 0.000 0.991 101 G CA 0.304 45.395 45.100 -0.016 0.000 0.653 101 G HN 0.199 nan 8.290 nan 0.000 0.518 102 L N 1.599 122.821 121.223 -0.002 0.000 2.042 102 L HA 0.230 4.570 4.340 0.000 0.000 0.210 102 L C 2.598 179.450 176.870 -0.030 0.000 1.076 102 L CA 3.525 58.364 54.840 -0.002 0.000 0.749 102 L CB -0.904 41.172 42.059 0.028 0.000 0.893 102 L HN 0.378 nan 8.230 nan 0.000 0.432 103 G N -1.338 107.432 108.800 -0.049 0.000 2.408 103 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 103 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 103 G C 1.600 176.477 174.900 -0.038 0.000 1.150 103 G CA 0.754 45.812 45.100 -0.069 0.000 0.776 103 G HN 0.648 nan 8.290 nan 0.000 0.542 104 A N 1.078 123.881 122.820 -0.028 0.000 1.902 104 A HA -0.032 4.288 4.320 0.000 0.000 0.217 104 A C 2.466 180.039 177.584 -0.018 0.000 1.181 104 A CA 1.612 53.644 52.037 -0.008 0.000 0.623 104 A CB -0.361 18.634 19.000 -0.008 0.000 0.818 104 A HN 0.363 nan 8.150 nan 0.000 0.443 105 R N -1.201 119.282 120.500 -0.030 0.000 2.070 105 R HA -0.047 4.293 4.340 0.000 0.000 0.232 105 R C 0.937 177.193 176.300 -0.072 0.000 1.138 105 R CA 0.633 56.706 56.100 -0.045 0.000 0.936 105 R CB -1.091 29.189 30.300 -0.033 0.000 0.839 105 R HN 0.419 nan 8.270 nan 0.000 0.429 109 R N 0.037 120.378 120.500 -0.266 0.000 2.092 109 R HA 0.045 4.385 4.340 0.000 0.000 0.231 109 R C 1.057 177.023 176.300 -0.555 0.000 1.119 109 R CA 1.976 57.780 56.100 -0.493 0.000 0.970 109 R CB -0.288 29.518 30.300 -0.823 0.000 0.864 109 R HN 0.203 nan 8.270 nan 0.000 0.440 110 T N 1.660 115.967 114.554 -0.410 0.000 2.904 110 T HA 0.008 4.358 4.350 0.000 0.000 0.267 110 T C 1.987 176.699 174.700 0.020 0.000 1.059 110 T CA 0.737 62.759 62.100 -0.130 0.000 1.137 110 T CB -0.012 68.879 68.868 0.038 0.000 0.879 110 T HN 0.105 nan 8.240 nan 0.000 0.467 111 L N 0.713 121.948 121.223 0.020 0.000 2.095 111 L HA -0.039 4.301 4.340 0.000 0.000 0.204 111 L C 2.384 179.258 176.870 0.006 0.000 1.080 111 L CA 0.974 55.886 54.840 0.121 0.000 0.759 111 L CB -0.417 41.725 42.059 0.139 0.000 0.914 111 L HN 0.109 nan 8.230 nan 0.000 0.439 112 D N 0.490 120.851 120.400 -0.065 0.000 2.133 112 D HA -0.218 4.422 4.640 0.000 0.000 0.195 112 D C 2.162 178.457 176.300 -0.009 0.000 0.997 112 D CA 1.631 55.586 54.000 -0.074 0.000 0.840 112 D CB -0.104 40.654 40.800 -0.070 0.000 0.947 112 D HN 0.328 nan 8.370 nan 0.000 0.452 113 A N 0.566 123.408 122.820 0.035 0.000 2.015 113 A HA 0.087 4.407 4.320 0.000 0.000 0.219 113 A C 2.248 179.932 177.584 0.166 0.000 1.163 113 A CA 1.795 53.916 52.037 0.140 0.000 0.646 113 A CB -0.516 18.652 19.000 0.279 0.000 0.806 113 A HN 0.230 nan 8.150 nan 0.000 0.448 114 A N -1.069 121.836 122.820 0.141 0.000 1.855 114 A HA -0.182 4.139 4.320 0.000 0.000 0.215 114 A C 2.130 179.841 177.584 0.213 0.000 1.191 114 A CA 1.641 53.806 52.037 0.212 0.000 0.613 114 A CB -1.009 18.165 19.000 0.290 0.000 0.829 114 A HN 0.743 nan 8.150 nan 0.000 0.442 115 H N -0.748 118.175 119.070 -0.244 0.000 2.270 115 H HA -0.152 4.404 4.556 0.000 0.000 0.299 115 H C 2.194 177.439 175.328 -0.138 0.000 1.077 115 H CA 1.884 57.653 56.048 -0.465 0.000 1.294 115 H CB -0.105 29.106 29.762 -0.918 0.000 1.371 115 H HN 0.640 nan 8.280 nan 0.000 0.491 116 E N -0.229 119.901 120.200 -0.117 0.000 2.130 116 E HA -0.228 4.122 4.350 0.000 0.000 0.196 116 E C 1.972 178.560 176.600 -0.020 0.000 0.998 116 E CA 1.062 57.404 56.400 -0.097 0.000 0.806 116 E CB -0.240 29.461 29.700 0.002 0.000 0.738 116 E HN 0.396 nan 8.360 nan 0.000 0.459 117 F N -0.579 119.344 119.950 -0.045 0.000 2.408 117 F HA -0.030 4.497 4.527 0.000 0.000 0.300 117 F C 1.521 177.323 175.800 0.003 0.000 1.090 117 F CA 1.644 59.647 58.000 0.004 0.000 1.427 117 F CB 0.272 39.305 39.000 0.055 0.000 1.070 117 F HN 0.191 nan 8.300 nan 0.000 0.549 118 G N -0.025 108.757 108.800 -0.030 0.000 2.253 118 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 118 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 118 G C 0.367 175.361 174.900 0.157 0.000 0.997 118 G CA 0.016 45.091 45.100 -0.043 0.000 0.640 118 G HN 0.273 nan 8.290 nan 0.000 0.496 119 L N 0.155 121.572 121.223 0.323 0.000 2.482 119 L HA 0.377 4.717 4.340 0.000 0.000 0.273 119 L C 1.564 178.765 176.870 0.551 0.000 1.228 119 L CA 0.558 55.646 54.840 0.414 0.000 0.827 119 L CB 0.478 42.784 42.059 0.411 0.000 1.099 119 L HN 0.351 nan 8.230 nan 0.000 0.494 120 H N 0.871 120.157 119.070 0.359 0.000 2.615 120 H HA 0.246 4.802 4.556 0.000 0.000 0.275 120 H C 0.311 175.683 175.328 0.072 0.000 0.981 120 H CA 0.147 56.376 56.048 0.301 0.000 1.252 120 H CB 0.630 30.550 29.762 0.262 0.000 1.447 120 H HN 0.491 nan 8.280 nan 0.000 0.498 121 R N 1.199 121.734 120.500 0.058 0.000 2.514 121 R HA 0.319 4.659 4.340 0.000 0.000 0.296 121 R C -1.787 174.438 176.300 -0.126 0.000 1.012 121 R CA -0.674 55.354 56.100 -0.121 0.000 0.897 121 R CB 0.877 31.240 30.300 0.105 0.000 1.184 121 R HN 0.115 nan 8.270 nan 0.000 0.440 122 I N 4.175 124.611 120.570 -0.224 0.000 2.404 122 I HA 0.368 4.538 4.170 0.000 0.000 0.293 122 I C -0.075 176.078 176.117 0.060 0.000 0.992 122 I CA -0.530 60.742 61.300 -0.046 0.000 1.149 122 I CB 1.544 39.546 38.000 0.004 0.000 1.315 122 I HN 0.757 nan 8.210 nan 0.000 0.446 123 E N 6.565 126.780 120.200 0.026 0.000 2.367 123 E HA 0.783 5.133 4.350 0.000 0.000 0.273 123 E C -1.775 174.739 176.600 -0.142 0.000 0.903 123 E CA -0.829 55.556 56.400 -0.024 0.000 0.764 123 E CB 2.930 32.608 29.700 -0.036 0.000 1.252 123 E HN 0.414 nan 8.360 nan 0.000 0.446 124 L N -1.175 119.908 121.223 -0.233 0.000 2.720 124 L HA 0.790 5.130 4.340 0.000 0.000 0.261 124 L C -1.224 175.501 176.870 -0.242 0.000 1.046 124 L CA -0.689 53.952 54.840 -0.332 0.000 0.886 124 L CB 1.780 43.427 42.059 -0.687 0.000 1.493 124 L HN 0.504 nan 8.230 nan 0.000 0.407 125 S N -0.233 115.351 115.700 -0.193 0.000 2.538 125 S HA 0.921 5.391 4.470 0.000 0.000 0.288 125 S C -1.578 172.986 174.600 -0.060 0.000 1.108 125 S CA -0.343 57.805 58.200 -0.088 0.000 0.971 125 S CB 1.744 64.917 63.200 -0.044 0.000 1.041 125 S HN 1.172 nan 8.310 nan 0.000 0.483 126 V N 4.974 124.902 119.914 0.023 0.000 2.971 126 V HA 0.536 4.656 4.120 0.000 0.000 0.309 126 V C -1.088 175.101 176.094 0.159 0.000 1.130 126 V CA -0.725 61.613 62.300 0.063 0.000 0.964 126 V CB 1.947 33.882 31.823 0.187 0.000 1.029 126 V HN 1.098 nan 8.190 nan 0.000 0.427 127 H N 4.461 123.576 119.070 0.075 0.000 2.886 127 H HA 0.295 4.851 4.556 0.000 0.000 0.329 127 H C 1.333 176.699 175.328 0.063 0.000 1.044 127 H CA 0.070 56.154 56.048 0.060 0.000 1.456 127 H CB 1.665 31.458 29.762 0.052 0.000 1.464 127 H HN 0.906 nan 8.280 nan 0.000 0.573 128 A N 3.194 126.124 122.820 0.182 0.000 2.024 128 A HA -0.227 4.093 4.320 0.000 0.000 0.220 128 A C 1.762 179.406 177.584 0.099 0.000 1.164 128 A CA 1.812 53.919 52.037 0.116 0.000 0.643 128 A CB -0.244 18.799 19.000 0.072 0.000 0.806 128 A HN 0.887 nan 8.150 nan 0.000 0.451 129 D N -1.108 119.358 120.400 0.109 0.000 2.339 129 D HA -0.034 4.606 4.640 0.000 0.000 0.217 129 D C 0.347 176.705 176.300 0.098 0.000 1.050 129 D CA 0.001 54.050 54.000 0.083 0.000 0.856 129 D CB -0.679 40.154 40.800 0.056 0.000 0.922 129 D HN 0.233 nan 8.370 nan 0.000 0.518 130 N N 0.833 119.607 118.700 0.123 0.000 2.968 130 N HA 0.226 4.966 4.740 0.000 0.000 0.271 130 N C 1.009 176.543 175.510 0.040 0.000 1.174 130 N CA 0.060 53.174 53.050 0.106 0.000 1.096 130 N CB 0.450 39.007 38.487 0.116 0.000 1.403 130 N HN 0.117 nan 8.380 nan 0.000 0.522 131 A N 2.705 125.546 122.820 0.035 0.000 2.024 131 A HA -0.182 4.138 4.320 0.000 0.000 0.220 131 A C 2.225 179.784 177.584 -0.041 0.000 1.164 131 A CA 1.204 53.245 52.037 0.006 0.000 0.643 131 A CB -0.322 18.686 19.000 0.013 0.000 0.806 131 A HN 0.665 nan 8.150 nan 0.000 0.451 132 R N -0.586 119.876 120.500 -0.062 0.000 2.062 132 R HA 0.017 4.357 4.340 0.000 0.000 0.229 132 R C 2.337 178.500 176.300 -0.228 0.000 1.128 132 R CA 1.307 57.335 56.100 -0.119 0.000 0.960 132 R CB -0.413 29.815 30.300 -0.120 0.000 0.855 132 R HN 0.389 nan 8.270 nan 0.000 0.432 133 A N 1.360 123.997 122.820 -0.304 0.000 1.858 133 A HA -0.125 4.195 4.320 0.000 0.000 0.216 133 A C 2.187 179.325 177.584 -0.744 0.000 1.190 133 A CA 1.466 53.120 52.037 -0.640 0.000 0.617 133 A CB -0.590 18.079 19.000 -0.553 0.000 0.827 133 A HN 0.361 nan 8.150 nan 0.000 0.443 134 I N -0.007 120.387 120.570 -0.292 0.000 2.163 134 I HA -0.332 3.838 4.170 0.000 0.000 0.243 134 I C 2.965 179.040 176.117 -0.071 0.000 1.085 134 I CA 1.242 62.498 61.300 -0.073 0.000 1.347 134 I CB -0.359 37.683 38.000 0.070 0.000 1.044 134 I HN 0.360 nan 8.210 nan 0.000 0.408 135 A N 0.422 123.189 122.820 -0.088 0.000 1.902 135 A HA -0.202 4.119 4.320 0.000 0.000 0.217 135 A C 2.277 179.813 177.584 -0.080 0.000 1.181 135 A CA 1.556 53.560 52.037 -0.055 0.000 0.623 135 A CB -0.809 18.162 19.000 -0.048 0.000 0.818 135 A HN 0.354 nan 8.150 nan 0.000 0.443 136 L N -1.608 119.501 121.223 -0.191 0.000 2.017 136 L HA -0.167 4.173 4.340 0.000 0.000 0.208 136 L C 2.495 179.342 176.870 -0.039 0.000 1.073 136 L CA 1.688 56.421 54.840 -0.178 0.000 0.745 136 L CB -0.538 41.315 42.059 -0.344 0.000 0.894 136 L HN 0.497 nan 8.230 nan 0.000 0.432 137 Y N 0.148 120.435 120.300 -0.023 0.000 2.145 137 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 137 Y C 2.569 178.539 175.900 0.117 0.000 1.145 137 Y CA 1.320 59.436 58.100 0.026 0.000 1.148 137 Y CB -0.999 37.353 38.460 -0.179 0.000 0.981 137 Y HN 0.309 nan 8.280 nan 0.000 0.507 138 E N 0.114 120.420 120.200 0.176 0.000 2.085 138 E HA -0.223 4.127 4.350 0.000 0.000 0.194 138 E C 2.213 178.865 176.600 0.086 0.000 0.994 138 E CA 1.312 57.775 56.400 0.105 0.000 0.801 138 E CB -0.157 29.595 29.700 0.086 0.000 0.743 138 E HN 0.354 nan 8.360 nan 0.000 0.453 139 K N 0.871 121.314 120.400 0.071 0.000 2.057 139 K HA -0.121 4.199 4.320 0.000 0.000 0.207 139 K C 2.007 178.635 176.600 0.047 0.000 1.049 139 K CA 1.038 57.351 56.287 0.044 0.000 0.931 139 K CB -0.081 32.431 32.500 0.020 0.000 0.714 139 K HN 0.125 nan 8.250 nan 0.000 0.440 140 I N -0.421 120.202 120.570 0.088 0.000 3.291 140 I HA -0.063 4.107 4.170 0.000 0.000 0.279 140 I C 0.640 176.750 176.117 -0.012 0.000 1.294 140 I CA 0.953 62.291 61.300 0.063 0.000 1.428 140 I CB 0.279 38.355 38.000 0.128 0.000 1.070 140 I HN 0.613 nan 8.210 nan 0.000 0.478 141 G N 0.021 108.823 108.800 0.004 0.000 2.154 141 G HA2 -0.236 3.724 3.960 0.000 0.000 0.186 141 G HA3 -0.236 3.724 3.960 0.000 0.000 0.186 141 G C 0.169 174.956 174.900 -0.189 0.000 1.000 141 G CA -0.644 44.401 45.100 -0.092 0.000 0.664 141 G HN 0.165 nan 8.290 nan 0.000 0.513 142 F N 1.498 121.403 119.950 -0.076 0.000 2.553 142 F HA 0.499 5.026 4.527 0.000 0.000 0.356 142 F C 1.055 176.767 175.800 -0.147 0.000 1.142 142 F CA 0.763 58.681 58.000 -0.137 0.000 1.322 142 F CB 0.881 39.772 39.000 -0.182 0.000 1.126 142 F HN 0.339 nan 8.300 nan 0.000 0.599 143 A N 3.130 125.959 122.820 0.015 0.000 2.324 143 A HA 0.432 4.752 4.320 0.000 0.000 0.330 143 A C -0.672 176.906 177.584 -0.011 0.000 1.165 143 A CA -0.710 51.325 52.037 -0.003 0.000 0.813 143 A CB 0.390 19.385 19.000 -0.008 0.000 1.197 143 A HN 0.743 nan 8.150 nan 0.000 0.484 144 H N 1.086 120.191 119.070 0.059 0.000 2.683 144 H HA 0.163 4.719 4.556 0.000 0.000 0.339 144 H C 0.138 175.483 175.328 0.029 0.000 1.081 144 H CA 0.368 56.444 56.048 0.046 0.000 1.432 144 H CB 1.381 31.167 29.762 0.040 0.000 1.462 144 H HN 0.819 nan 8.280 nan 0.000 0.557 145 E N 1.618 121.902 120.200 0.141 0.000 2.514 145 E HA 0.225 4.575 4.350 0.000 0.000 0.215 145 E C 0.657 177.296 176.600 0.065 0.000 0.946 145 E CA -0.135 56.312 56.400 0.079 0.000 1.038 145 E CB 1.397 31.125 29.700 0.047 0.000 1.069 145 E HN 0.879 nan 8.360 nan 0.000 0.503 146 G N 1.259 110.107 108.800 0.080 0.000 2.337 146 G HA2 0.142 4.102 3.960 0.000 0.000 0.298 146 G HA3 0.142 4.102 3.960 0.000 0.000 0.298 146 G C -1.719 173.212 174.900 0.051 0.000 1.335 146 G CA -1.020 44.109 45.100 0.049 0.000 0.875 146 G HN -0.010 nan 8.290 nan 0.000 0.579 147 R N -0.039 120.478 120.500 0.029 0.000 2.502 147 R HA 0.676 5.016 4.340 0.000 0.000 0.300 147 R C -0.382 175.927 176.300 0.015 0.000 0.984 147 R CA -0.277 55.839 56.100 0.027 0.000 0.882 147 R CB 1.438 31.745 30.300 0.013 0.000 1.180 147 R HN 1.232 nan 8.270 nan 0.000 0.444 148 A N 5.902 128.733 122.820 0.018 0.000 2.391 148 A HA 0.346 4.666 4.320 0.000 0.000 0.316 148 A C -0.124 177.457 177.584 -0.006 0.000 1.381 148 A CA -0.702 51.337 52.037 0.003 0.000 0.998 148 A CB 0.296 19.300 19.000 0.006 0.000 1.147 148 A HN 0.665 nan 8.150 nan 0.000 0.545 149 R N 2.662 123.150 120.500 -0.019 0.000 2.421 149 R HA 0.112 4.452 4.340 0.000 0.000 0.305 149 R C -0.735 175.527 176.300 -0.063 0.000 1.039 149 R CA 0.123 56.205 56.100 -0.030 0.000 1.003 149 R CB 0.096 30.376 30.300 -0.033 0.000 0.959 149 R HN 0.767 nan 8.270 nan 0.000 0.427 150 D N 1.231 121.602 120.400 -0.048 0.000 2.981 150 D HA -0.190 4.450 4.640 0.000 0.000 0.223 150 D C 0.830 177.074 176.300 -0.094 0.000 1.151 150 D CA 1.371 55.314 54.000 -0.095 0.000 0.827 150 D CB -0.986 39.611 40.800 -0.338 0.000 1.101 150 D HN 0.728 nan 8.370 nan 0.000 0.426 151 A N -0.815 121.984 122.820 -0.035 0.000 2.121 151 A HA 0.214 4.534 4.320 0.000 0.000 0.218 151 A C 1.061 178.648 177.584 0.005 0.000 1.154 151 A CA 0.889 52.913 52.037 -0.021 0.000 0.679 151 A CB 0.668 19.666 19.000 -0.004 0.000 0.795 151 A HN 0.185 nan 8.150 nan 0.000 0.458 152 V N -0.744 119.181 119.914 0.018 0.000 2.735 152 V HA 0.541 4.661 4.120 0.000 0.000 0.310 152 V C -0.475 175.659 176.094 0.068 0.000 1.061 152 V CA -0.485 61.803 62.300 -0.020 0.000 0.913 152 V CB 1.992 33.685 31.823 -0.217 0.000 1.005 152 V HN 0.112 nan 8.190 nan 0.000 0.428 153 S N 4.233 119.958 115.700 0.041 0.000 2.640 153 S HA 0.724 5.195 4.470 0.000 0.000 0.320 153 S C -0.883 173.677 174.600 -0.067 0.000 1.097 153 S CA -0.448 57.757 58.200 0.009 0.000 1.092 153 S CB 0.440 63.671 63.200 0.051 0.000 0.988 153 S HN 0.624 nan 8.310 nan 0.000 0.470 154 I N 1.344 121.853 120.570 -0.100 0.000 2.447 154 I HA 0.634 4.804 4.170 0.000 0.000 0.287 154 I C -0.036 175.998 176.117 -0.139 0.000 1.023 154 I CA -0.538 60.706 61.300 -0.093 0.000 1.083 154 I CB 1.419 39.373 38.000 -0.077 0.000 1.245 154 I HN 0.434 nan 8.210 nan 0.000 0.434 155 D N 4.257 124.571 120.400 -0.144 0.000 3.039 155 D HA -0.214 4.426 4.640 0.000 0.000 0.222 155 D C 1.151 177.237 176.300 -0.356 0.000 1.179 155 D CA 1.955 55.834 54.000 -0.201 0.000 0.880 155 D CB -1.390 39.312 40.800 -0.164 0.000 1.115 155 D HN 1.709 nan 8.370 nan 0.000 0.416 156 G N -0.290 108.308 108.800 -0.337 0.000 2.142 156 G HA2 -0.291 3.669 3.960 0.000 0.000 0.225 156 G HA3 -0.291 3.669 3.960 0.000 0.000 0.225 156 G C -0.172 174.415 174.900 -0.522 0.000 1.015 156 G CA 0.326 45.185 45.100 -0.402 0.000 0.716 156 G HN 0.692 nan 8.290 nan 0.000 0.508 157 H N -1.349 117.565 119.070 -0.259 0.000 2.524 157 H HA 0.536 5.092 4.556 0.000 0.000 0.353 157 H C -0.370 174.783 175.328 -0.293 0.000 1.136 157 H CA -0.930 54.962 56.048 -0.260 0.000 1.193 157 H CB 1.011 30.695 29.762 -0.129 0.000 1.558 157 H HN 0.275 nan 8.280 nan 0.000 0.515 158 Y N 2.741 123.085 120.300 0.074 0.000 2.480 158 Y HA 0.080 4.630 4.550 0.000 0.000 0.341 158 Y C 0.071 175.965 175.900 -0.010 0.000 1.031 158 Y CA -0.613 57.492 58.100 0.010 0.000 1.295 158 Y CB 0.243 38.704 38.460 0.001 0.000 1.162 158 Y HN 0.320 nan 8.280 nan 0.000 0.523 159 I N 3.692 124.324 120.570 0.104 0.000 2.437 159 I HA 0.180 4.350 4.170 0.000 0.000 0.298 159 I C 0.084 176.208 176.117 0.011 0.000 0.984 159 I CA -1.181 60.125 61.300 0.009 0.000 1.214 159 I CB 1.111 39.037 38.000 -0.123 0.000 1.365 159 I HN 0.566 nan 8.210 nan 0.000 0.469 160 D N 2.569 122.981 120.400 0.020 0.000 2.354 160 D HA 0.303 4.943 4.640 0.000 0.000 0.247 160 D C -0.086 176.242 176.300 0.046 0.000 1.138 160 D CA 0.007 54.023 54.000 0.026 0.000 0.958 160 D CB 1.225 42.041 40.800 0.027 0.000 1.144 160 D HN 0.394 nan 8.370 nan 0.000 0.458 161 S N 0.223 115.957 115.700 0.056 0.000 2.532 161 S HA 0.555 5.025 4.470 0.000 0.000 0.299 161 S C -1.043 173.605 174.600 0.082 0.000 1.105 161 S CA -0.839 57.420 58.200 0.097 0.000 1.018 161 S CB 0.349 63.606 63.200 0.095 0.000 1.021 161 S HN 0.274 nan 8.310 nan 0.000 0.483 162 L N 4.852 126.138 121.223 0.104 0.000 2.264 162 L HA 0.520 4.860 4.340 0.000 0.000 0.289 162 L C 0.384 177.299 176.870 0.076 0.000 1.044 162 L CA -0.933 53.977 54.840 0.117 0.000 0.807 162 L CB 0.959 43.133 42.059 0.193 0.000 1.192 162 L HN 0.602 nan 8.230 nan 0.000 0.425 166 I N 1.533 121.915 120.570 -0.312 0.000 2.465 166 I HA 0.678 4.848 4.170 0.000 0.000 0.291 166 I C -1.272 174.461 176.117 -0.640 0.000 1.014 166 I CA -1.165 59.749 61.300 -0.644 0.000 1.093 166 I CB 1.101 38.416 38.000 -1.142 0.000 1.267 166 I HN 0.576 nan 8.210 nan 0.000 0.431 167 I N 7.749 127.990 120.570 -0.548 0.000 2.339 167 I HA 0.298 4.468 4.170 0.000 0.000 0.290 167 I C -0.660 175.122 176.117 -0.559 0.000 0.994 167 I CA -0.509 60.418 61.300 -0.622 0.000 1.191 167 I CB 1.111 38.864 38.000 -0.411 0.000 1.343 167 I HN 0.414 nan 8.210 nan 0.000 0.458 168 F N 4.448 124.194 119.950 -0.339 0.000 2.504 168 F HA 0.452 4.979 4.527 0.000 0.000 0.369 168 F C 1.153 176.857 175.800 -0.159 0.000 1.082 168 F CA -0.061 57.788 58.000 -0.251 0.000 1.216 168 F CB 0.767 39.691 39.000 -0.127 0.000 1.108 168 F HN 0.484 nan 8.300 nan 0.000 0.554 169 G N 0.942 109.794 108.800 0.087 0.000 2.708 169 G HA2 0.509 4.469 3.960 0.000 0.000 0.289 169 G HA3 0.509 4.469 3.960 0.000 0.000 0.289 169 G C -1.133 173.801 174.900 0.057 0.000 1.416 169 G CA -0.532 44.600 45.100 0.054 0.000 0.829 169 G HN 0.814 nan 8.290 nan 0.000 0.480 170 N N 0.000 118.730 118.700 0.051 0.000 1.763 170 N HA 0.000 4.740 4.740 0.000 0.000 0.220 170 N CA 0.000 53.078 53.050 0.047 0.000 0.885 170 N CB 0.000 38.514 38.487 0.044 0.000 1.341 170 N HN 0.000 nan 8.380 nan 0.000 0.667