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 2bj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTGKEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 E N 2.731 122.943 120.200 0.020 0.000 2.112 2 E HA 0.180 4.530 4.350 0.000 0.000 0.190 2 E C -0.154 176.463 176.600 0.028 0.000 0.979 2 E CA 1.072 57.486 56.400 0.022 0.000 0.814 2 E CB 0.219 29.931 29.700 0.019 0.000 0.762 2 E HN 0.572 nan 8.360 nan 0.000 0.460 3 L N 1.041 122.282 121.223 0.029 0.000 2.346 3 L HA 0.474 4.814 4.340 0.000 0.000 0.274 3 L C -0.210 176.690 176.870 0.050 0.000 1.007 3 L CA -0.566 54.296 54.840 0.037 0.000 0.818 3 L CB 2.115 44.189 42.059 0.024 0.000 1.284 3 L HN -0.162 nan 8.230 nan 0.000 0.424 4 I N 2.872 123.491 120.570 0.081 0.000 2.362 4 I HA 0.405 4.575 4.170 0.000 0.000 0.289 4 I C -0.163 176.050 176.117 0.160 0.000 0.994 4 I CA -0.480 60.892 61.300 0.119 0.000 1.158 4 I CB 1.868 39.951 38.000 0.138 0.000 1.315 4 I HN 0.565 nan 8.210 nan 0.000 0.451 5 R N 7.248 127.816 120.500 0.113 0.000 2.407 5 R HA 0.692 5.032 4.340 0.000 0.000 0.303 5 R C -1.481 174.904 176.300 0.142 0.000 0.981 5 R CA -0.266 55.855 56.100 0.035 0.000 0.905 5 R CB 1.000 31.295 30.300 -0.007 0.000 1.099 5 R HN 0.556 nan 8.270 nan 0.000 0.459 6 F N 0.143 120.082 119.950 -0.017 0.000 2.711 6 F HA 0.550 5.077 4.527 0.000 0.000 0.313 6 F C -1.229 174.556 175.800 -0.025 0.000 1.141 6 F CA -1.102 56.885 58.000 -0.021 0.000 0.941 6 F CB 1.180 40.164 39.000 -0.026 0.000 1.349 6 F HN 0.470 nan 8.300 nan 0.000 0.464 7 S N 1.950 117.739 115.700 0.147 0.000 2.664 7 S HA 0.878 5.348 4.470 0.000 0.000 0.304 7 S C -1.098 173.578 174.600 0.127 0.000 1.099 7 S CA -0.640 57.577 58.200 0.029 0.000 1.003 7 S CB 1.995 65.205 63.200 0.018 0.000 1.092 7 S HN 1.151 nan 8.310 nan 0.000 0.525 8 I N 0.338 120.929 120.570 0.035 0.000 2.913 8 I HA 0.526 4.696 4.170 0.000 0.000 0.302 8 I C -1.411 174.704 176.117 -0.003 0.000 1.246 8 I CA -0.438 60.889 61.300 0.045 0.000 1.010 8 I CB 2.292 40.323 38.000 0.051 0.000 1.259 8 I HN 0.767 nan 8.210 nan 0.000 0.434 9 S N 6.607 122.302 115.700 -0.007 0.000 2.454 9 S HA 0.719 5.189 4.470 0.000 0.000 0.306 9 S C -0.690 173.890 174.600 -0.032 0.000 1.100 9 S CA -0.475 57.714 58.200 -0.019 0.000 1.087 9 S CB 1.310 64.502 63.200 -0.013 0.000 1.019 9 S HN 0.364 nan 8.310 nan 0.000 0.480 10 I N 3.014 123.562 120.570 -0.036 0.000 2.619 10 I HA 0.350 4.520 4.170 0.000 0.000 0.292 10 I C -2.488 173.609 176.117 -0.032 0.000 1.100 10 I CA -2.460 58.812 61.300 -0.047 0.000 1.043 10 I CB 2.187 40.143 38.000 -0.073 0.000 1.239 10 I HN 0.365 nan 8.210 nan 0.000 0.420 11 P HA 0.033 nan 4.420 nan 0.000 0.265 11 P C 0.799 178.091 177.300 -0.014 0.000 1.193 11 P CA 0.005 63.093 63.100 -0.021 0.000 0.765 11 P CB 0.686 32.372 31.700 -0.022 0.000 0.823 12 S N 2.935 118.631 115.700 -0.007 0.000 2.370 12 S HA -0.217 4.253 4.470 0.000 0.000 0.226 12 S C 1.600 176.205 174.600 0.008 0.000 1.033 12 S CA 0.997 59.198 58.200 0.001 0.000 1.011 12 S CB -0.484 62.717 63.200 0.001 0.000 0.852 12 S HN 0.296 nan 8.310 nan 0.000 0.457 13 K N 1.264 121.666 120.400 0.004 0.000 2.032 13 K HA 0.044 4.364 4.320 0.000 0.000 0.209 13 K C 2.149 178.760 176.600 0.018 0.000 1.048 13 K CA 1.102 57.394 56.287 0.009 0.000 0.927 13 K CB -1.214 31.288 32.500 0.003 0.000 0.712 13 K HN 0.420 nan 8.250 nan 0.000 0.441 14 L N 1.137 122.365 121.223 0.008 0.000 2.083 14 L HA -0.126 4.214 4.340 0.000 0.000 0.209 14 L C 2.204 179.099 176.870 0.040 0.000 1.083 14 L CA 1.203 56.049 54.840 0.010 0.000 0.752 14 L CB -0.514 41.531 42.059 -0.023 0.000 0.899 14 L HN 0.075 nan 8.230 nan 0.000 0.433 15 L N -0.675 120.569 121.223 0.035 0.000 2.156 15 L HA -0.137 4.203 4.340 0.000 0.000 0.208 15 L C 2.321 179.263 176.870 0.119 0.000 1.095 15 L CA 1.548 56.437 54.840 0.082 0.000 0.770 15 L CB -0.564 41.520 42.059 0.043 0.000 0.914 15 L HN 0.366 nan 8.230 nan 0.000 0.439 16 E N -0.511 119.730 120.200 0.070 0.000 2.051 16 E HA -0.283 4.067 4.350 0.000 0.000 0.192 16 E C 2.131 178.769 176.600 0.063 0.000 0.991 16 E CA 1.438 57.870 56.400 0.054 0.000 0.799 16 E CB -0.154 29.565 29.700 0.032 0.000 0.748 16 E HN 0.417 nan 8.360 nan 0.000 0.449 17 K N 0.269 120.714 120.400 0.074 0.000 2.026 17 K HA -0.183 4.137 4.320 0.000 0.000 0.208 17 K C 2.017 178.684 176.600 0.113 0.000 1.048 17 K CA 1.171 57.503 56.287 0.074 0.000 0.929 17 K CB -0.200 32.342 32.500 0.069 0.000 0.713 17 K HN 0.024 nan 8.250 nan 0.000 0.439 18 F N 2.431 122.373 119.950 -0.014 0.000 2.095 18 F HA -0.247 4.280 4.527 0.000 0.000 0.298 18 F C 1.709 177.500 175.800 -0.014 0.000 1.104 18 F CA 1.786 59.775 58.000 -0.018 0.000 1.232 18 F CB -0.269 38.712 39.000 -0.032 0.000 0.987 18 F HN 0.122 nan 8.300 nan 0.000 0.475 19 D N -0.133 120.272 120.400 0.008 0.000 2.117 19 D HA -0.234 4.406 4.640 0.000 0.000 0.197 19 D C 2.221 178.457 176.300 -0.106 0.000 0.987 19 D CA 1.397 55.340 54.000 -0.096 0.000 0.829 19 D CB -0.614 40.187 40.800 0.002 0.000 0.961 19 D HN 0.492 nan 8.370 nan 0.000 0.460 20 Q N 0.360 120.131 119.800 -0.049 0.000 2.050 20 Q HA -0.149 4.192 4.340 0.000 0.000 0.202 20 Q C 2.384 178.350 176.000 -0.057 0.000 0.980 20 Q CA 1.093 56.873 55.803 -0.038 0.000 0.840 20 Q CB -0.102 28.630 28.738 -0.010 0.000 0.898 20 Q HN 0.282 nan 8.270 nan 0.000 0.424 21 I N 1.335 121.861 120.570 -0.073 0.000 2.142 21 I HA -0.296 3.874 4.170 0.000 0.000 0.240 21 I C 2.548 178.608 176.117 -0.094 0.000 1.078 21 I CA 1.385 62.644 61.300 -0.069 0.000 1.343 21 I CB -0.563 37.407 38.000 -0.050 0.000 1.046 21 I HN 0.407 nan 8.210 nan 0.000 0.405 22 I N -0.964 119.472 120.570 -0.223 0.000 2.567 22 I HA -0.198 3.972 4.170 0.000 0.000 0.257 22 I C 2.053 178.161 176.117 -0.014 0.000 1.184 22 I CA 1.508 62.734 61.300 -0.124 0.000 1.451 22 I CB -0.533 37.205 38.000 -0.437 0.000 1.089 22 I HN 0.254 nan 8.210 nan 0.000 0.441 23 E N 1.548 121.710 120.200 -0.063 0.000 2.072 23 E HA -0.175 4.175 4.350 0.000 0.000 0.190 23 E C 2.086 178.674 176.600 -0.021 0.000 0.982 23 E CA 1.405 57.787 56.400 -0.030 0.000 0.803 23 E CB -0.056 29.622 29.700 -0.037 0.000 0.755 23 E HN 0.638 nan 8.360 nan 0.000 0.453 24 E N 0.795 120.980 120.200 -0.025 0.000 2.051 24 E HA -0.177 4.173 4.350 0.000 0.000 0.192 24 E C 2.158 178.740 176.600 -0.031 0.000 0.991 24 E CA 0.885 57.271 56.400 -0.023 0.000 0.799 24 E CB -0.147 29.541 29.700 -0.020 0.000 0.748 24 E HN 0.266 nan 8.360 nan 0.000 0.449 25 I N 0.029 120.582 120.570 -0.028 0.000 2.423 25 I HA -0.189 3.981 4.170 0.000 0.000 0.254 25 I C 1.592 177.633 176.117 -0.127 0.000 1.151 25 I CA 1.231 62.489 61.300 -0.070 0.000 1.421 25 I CB -0.300 37.670 38.000 -0.051 0.000 1.079 25 I HN 0.384 nan 8.210 nan 0.000 0.431 26 G N -0.604 108.149 108.800 -0.080 0.000 2.138 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.193 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.193 26 G C 0.059 174.912 174.900 -0.078 0.000 0.998 26 G CA -0.660 44.388 45.100 -0.086 0.000 0.668 26 G HN 0.280 nan 8.290 nan 0.000 0.516 27 Y N 0.903 121.165 120.300 -0.063 0.000 2.480 27 Y HA 0.313 4.863 4.550 0.000 0.000 0.338 27 Y C 1.832 177.700 175.900 -0.054 0.000 1.220 27 Y CA 0.677 58.741 58.100 -0.060 0.000 1.430 27 Y CB 0.641 39.048 38.460 -0.089 0.000 1.311 27 Y HN 0.256 nan 8.280 nan 0.000 0.575 28 E N 1.191 121.485 120.200 0.156 0.000 2.230 28 E HA -0.060 4.290 4.350 0.000 0.000 0.192 28 E C -0.387 176.240 176.600 0.044 0.000 0.987 28 E CA 0.629 57.071 56.400 0.070 0.000 0.841 28 E CB 0.133 29.864 29.700 0.050 0.000 0.783 28 E HN 0.689 nan 8.360 nan 0.000 0.481 29 N N -1.908 116.818 118.700 0.044 0.000 2.927 29 N HA 0.168 4.908 4.740 0.000 0.000 0.248 29 N C -0.113 175.360 175.510 -0.062 0.000 1.443 29 N CA -0.749 52.296 53.050 -0.009 0.000 0.870 29 N CB 0.730 39.213 38.487 -0.008 0.000 1.444 29 N HN -0.294 nan 8.380 nan 0.000 0.519 30 R N -0.250 120.220 120.500 -0.051 0.000 2.120 30 R HA -0.019 4.321 4.340 0.000 0.000 0.234 30 R C 1.146 177.420 176.300 -0.043 0.000 1.123 30 R CA 1.772 57.861 56.100 -0.018 0.000 0.975 30 R CB -0.427 29.917 30.300 0.073 0.000 0.866 30 R HN 0.614 nan 8.270 nan 0.000 0.446 31 S N 0.952 116.615 115.700 -0.062 0.000 2.382 31 S HA -0.148 4.322 4.470 0.000 0.000 0.228 31 S C 1.646 176.208 174.600 -0.063 0.000 1.027 31 S CA 1.217 59.375 58.200 -0.070 0.000 0.991 31 S CB -0.090 63.068 63.200 -0.069 0.000 0.823 31 S HN 0.399 nan 8.310 nan 0.000 0.469 32 E N 1.380 121.538 120.200 -0.070 0.000 2.051 32 E HA -0.102 4.248 4.350 0.000 0.000 0.192 32 E C 2.450 178.923 176.600 -0.212 0.000 0.991 32 E CA 1.056 57.439 56.400 -0.028 0.000 0.799 32 E CB -0.282 29.505 29.700 0.146 0.000 0.748 32 E HN 0.513 nan 8.360 nan 0.000 0.449 33 A N 1.316 123.744 122.820 -0.653 0.000 1.877 33 A HA -0.171 4.149 4.320 0.000 0.000 0.216 33 A C 2.192 179.669 177.584 -0.178 0.000 1.186 33 A CA 1.169 52.686 52.037 -0.867 0.000 0.620 33 A CB -0.613 17.816 19.000 -0.951 0.000 0.822 33 A HN 0.134 nan 8.150 nan 0.000 0.443 34 I N -0.945 119.603 120.570 -0.036 0.000 2.315 34 I HA -0.217 3.953 4.170 0.000 0.000 0.248 34 I C 2.667 178.790 176.117 0.010 0.000 1.117 34 I CA 1.367 62.674 61.300 0.013 0.000 1.404 34 I CB -0.313 37.679 38.000 -0.014 0.000 1.071 34 I HN 0.395 nan 8.210 nan 0.000 0.419 35 R N 1.211 121.713 120.500 0.003 0.000 2.083 35 R HA -0.222 4.118 4.340 0.000 0.000 0.237 35 R C 1.713 178.048 176.300 0.058 0.000 1.137 35 R CA 2.217 58.339 56.100 0.036 0.000 0.951 35 R CB -0.272 30.051 30.300 0.039 0.000 0.851 35 R HN 0.292 nan 8.270 nan 0.000 0.434 36 D N 0.717 121.158 120.400 0.068 0.000 2.144 36 D HA -0.134 4.506 4.640 0.000 0.000 0.199 36 D C 2.060 178.422 176.300 0.104 0.000 0.984 36 D CA 1.040 55.106 54.000 0.110 0.000 0.834 36 D CB -0.169 40.745 40.800 0.190 0.000 0.955 36 D HN 0.309 nan 8.370 nan 0.000 0.465 37 L N 0.344 121.620 121.223 0.089 0.000 2.093 37 L HA -0.095 4.245 4.340 0.000 0.000 0.208 37 L C 2.495 179.426 176.870 0.101 0.000 1.085 37 L CA 0.659 55.557 54.840 0.096 0.000 0.755 37 L CB -0.276 41.823 42.059 0.067 0.000 0.904 37 L HN 0.013 nan 8.230 nan 0.000 0.435 38 I N -0.483 120.129 120.570 0.070 0.000 2.252 38 I HA -0.265 3.905 4.170 0.000 0.000 0.245 38 I C 2.877 179.075 176.117 0.135 0.000 1.102 38 I CA 1.044 62.392 61.300 0.079 0.000 1.385 38 I CB -0.279 37.748 38.000 0.046 0.000 1.064 38 I HN 0.234 nan 8.210 nan 0.000 0.414 39 R N 1.038 121.597 120.500 0.098 0.000 2.073 39 R HA -0.203 4.137 4.340 0.000 0.000 0.234 39 R C 1.860 178.198 176.300 0.064 0.000 1.134 39 R CA 2.049 58.195 56.100 0.076 0.000 0.952 39 R CB -0.161 30.176 30.300 0.062 0.000 0.850 39 R HN 0.284 nan 8.270 nan 0.000 0.433 40 D N -0.119 120.330 120.400 0.081 0.000 2.144 40 D HA -0.192 4.448 4.640 0.000 0.000 0.199 40 D C 1.555 177.879 176.300 0.039 0.000 0.984 40 D CA 1.050 55.076 54.000 0.044 0.000 0.834 40 D CB -0.341 40.508 40.800 0.081 0.000 0.955 40 D HN 0.215 nan 8.370 nan 0.000 0.465 41 F N 1.286 121.232 119.950 -0.006 0.000 2.134 41 F HA -0.123 4.405 4.527 0.000 0.000 0.299 41 F C 2.180 178.011 175.800 0.052 0.000 1.097 41 F CA 1.096 59.128 58.000 0.054 0.000 1.264 41 F CB -0.197 38.823 39.000 0.033 0.000 1.001 41 F HN -0.136 nan 8.300 nan 0.000 0.479 42 I N 0.051 120.688 120.570 0.112 0.000 2.226 42 I HA -0.331 3.839 4.170 0.000 0.000 0.245 42 I C 2.369 178.373 176.117 -0.189 0.000 1.100 42 I CA 1.474 62.763 61.300 -0.018 0.000 1.374 42 I CB -0.488 37.535 38.000 0.039 0.000 1.057 42 I HN 0.159 nan 8.210 nan 0.000 0.413 43 I N 0.471 120.898 120.570 -0.239 0.000 2.179 43 I HA -0.291 3.879 4.170 0.000 0.000 0.242 43 I C 2.659 178.229 176.117 -0.913 0.000 1.088 43 I CA 1.464 62.496 61.300 -0.446 0.000 1.357 43 I CB -0.413 37.378 38.000 -0.348 0.000 1.051 43 I HN 0.172 nan 8.210 nan 0.000 0.409 44 R N -0.299 119.678 120.500 -0.871 0.000 2.148 44 R HA -0.099 4.241 4.340 0.000 0.000 0.227 44 R C 1.430 177.226 176.300 -0.840 0.000 1.103 44 R CA 0.889 56.323 56.100 -1.109 0.000 0.983 44 R CB -0.340 29.543 30.300 -0.694 0.000 0.874 44 R HN 0.511 nan 8.270 nan 0.000 0.451 45 H N -0.243 118.471 119.070 -0.594 0.000 2.519 45 H HA 0.157 4.713 4.556 0.000 0.000 0.289 45 H C 0.664 175.829 175.328 -0.272 0.000 1.040 45 H CA 0.318 56.106 56.048 -0.434 0.000 1.165 45 H CB 0.656 30.051 29.762 -0.612 0.000 1.462 45 H HN 0.352 nan 8.280 nan 0.000 0.555 46 E N -0.529 119.532 120.200 -0.231 0.000 2.453 46 E HA -0.000 4.350 4.350 0.000 0.000 0.211 46 E C 0.019 176.623 176.600 0.007 0.000 0.897 46 E CA -0.362 55.972 56.400 -0.109 0.000 1.063 46 E CB 0.652 30.275 29.700 -0.128 0.000 1.080 46 E HN 0.169 nan 8.360 nan 0.000 0.512 47 W N 2.781 124.041 121.300 -0.068 0.000 2.295 47 W HA 0.040 4.700 4.660 0.000 0.000 0.335 47 W C 0.990 177.476 176.519 -0.056 0.000 1.351 47 W CA -0.154 57.155 57.345 -0.061 0.000 1.273 47 W CB -0.067 29.346 29.460 -0.078 0.000 1.214 47 W HN -0.009 nan 8.180 nan 0.000 0.563 48 E N 1.448 121.757 120.200 0.182 0.000 2.349 48 E HA 0.255 4.605 4.350 0.000 0.000 0.265 48 E C 0.548 177.180 176.600 0.053 0.000 1.064 48 E CA -0.144 56.307 56.400 0.086 0.000 0.886 48 E CB 1.358 31.091 29.700 0.055 0.000 1.036 48 E HN 0.181 nan 8.360 nan 0.000 0.413 49 V N 0.419 120.350 119.914 0.028 0.000 3.484 49 V HA 0.578 4.698 4.120 0.000 0.000 0.252 49 V C 1.051 177.143 176.094 -0.004 0.000 1.282 49 V CA 0.765 63.069 62.300 0.006 0.000 1.104 49 V CB -0.589 31.237 31.823 0.005 0.000 0.868 49 V HN 0.866 nan 8.190 nan 0.000 0.457 50 G N 1.409 110.210 108.800 0.001 0.000 2.466 50 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 50 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 50 G C 0.071 174.969 174.900 -0.002 0.000 1.237 50 G CA 0.285 45.383 45.100 -0.002 0.000 0.954 50 G HN 0.762 nan 8.290 nan 0.000 0.580 51 N N -0.029 118.669 118.700 -0.004 0.000 2.073 51 N HA 0.090 4.830 4.740 0.000 0.000 0.227 51 N C 0.388 175.895 175.510 -0.005 0.000 1.367 51 N CA 0.319 53.367 53.050 -0.003 0.000 0.775 51 N CB 0.612 39.099 38.487 -0.000 0.000 1.234 51 N HN 0.631 nan 8.380 nan 0.000 0.512 52 E N 0.660 120.856 120.200 -0.008 0.000 2.585 52 E HA 0.046 4.396 4.350 0.000 0.000 0.256 52 E C -0.331 176.263 176.600 -0.009 0.000 1.383 52 E CA 0.108 56.503 56.400 -0.008 0.000 1.029 52 E CB 0.547 30.240 29.700 -0.011 0.000 1.044 52 E HN 0.149 nan 8.360 nan 0.000 0.595 53 E N 1.075 121.270 120.200 -0.008 0.000 2.229 53 E HA 0.200 4.550 4.350 0.000 0.000 0.283 53 E C -0.678 175.916 176.600 -0.011 0.000 1.030 53 E CA -0.160 56.236 56.400 -0.008 0.000 0.836 53 E CB 1.282 30.979 29.700 -0.006 0.000 1.068 53 E HN 0.291 nan 8.360 nan 0.000 0.401 54 V N -0.821 119.086 119.914 -0.012 0.000 3.040 54 V HA 0.941 5.061 4.120 0.000 0.000 0.312 54 V C -0.677 175.409 176.094 -0.014 0.000 1.115 54 V CA -1.133 61.158 62.300 -0.015 0.000 0.998 54 V CB 1.960 33.772 31.823 -0.018 0.000 1.042 54 V HN 0.606 nan 8.190 nan 0.000 0.433 55 A N 1.034 123.846 122.820 -0.014 0.000 2.356 55 A HA 1.041 5.362 4.320 0.000 0.000 0.310 55 A C 0.039 177.614 177.584 -0.014 0.000 1.075 55 A CA 0.071 52.101 52.037 -0.012 0.000 0.746 55 A CB 1.297 20.291 19.000 -0.010 0.000 1.221 55 A HN 2.086 nan 8.150 nan 0.000 0.443 56 G N -0.082 108.710 108.800 -0.013 0.000 2.827 56 G HA2 0.801 4.761 3.960 0.000 0.000 0.296 56 G HA3 0.801 4.761 3.960 0.000 0.000 0.296 56 G C -0.672 174.222 174.900 -0.010 0.000 1.362 56 G CA 0.079 45.171 45.100 -0.013 0.000 0.809 56 G HN 1.469 nan 8.290 nan 0.000 0.522 57 T N -2.058 112.490 114.554 -0.009 0.000 2.912 57 T HA 0.705 5.055 4.350 0.000 0.000 0.299 57 T C -0.951 173.746 174.700 -0.005 0.000 1.052 57 T CA -0.566 61.532 62.100 -0.004 0.000 0.996 57 T CB 1.692 70.559 68.868 -0.001 0.000 1.070 57 T HN 0.487 nan 8.240 nan 0.000 0.465 58 I N 2.498 123.068 120.570 -0.000 0.000 2.410 58 I HA 0.350 4.520 4.170 0.000 0.000 0.286 58 I C -0.123 176.000 176.117 0.010 0.000 1.009 58 I CA -0.708 60.592 61.300 0.001 0.000 1.111 58 I CB 2.047 40.048 38.000 0.002 0.000 1.262 58 I HN 0.688 nan 8.210 nan 0.000 0.443 59 T N 7.564 122.119 114.554 0.002 0.000 2.795 59 T HA 0.698 5.048 4.350 0.000 0.000 0.282 59 T C -0.181 174.527 174.700 0.014 0.000 0.980 59 T CA -0.322 61.783 62.100 0.008 0.000 1.012 59 T CB 0.997 69.867 68.868 0.003 0.000 0.936 59 T HN 0.521 nan 8.240 nan 0.000 0.457 60 I N -0.488 120.111 120.570 0.049 0.000 2.894 60 I HA 0.896 5.066 4.170 0.000 0.000 0.302 60 I C -1.441 174.738 176.117 0.104 0.000 1.188 60 I CA -1.359 59.999 61.300 0.098 0.000 1.014 60 I CB 2.207 40.306 38.000 0.165 0.000 1.242 60 I HN 0.269 nan 8.210 nan 0.000 0.430 61 V N 4.472 124.470 119.914 0.139 0.000 2.709 61 V HA 0.702 4.823 4.120 0.000 0.000 0.308 61 V C -1.109 175.078 176.094 0.155 0.000 1.062 61 V CA -0.435 61.886 62.300 0.035 0.000 0.901 61 V CB 1.753 33.606 31.823 0.051 0.000 1.003 61 V HN 0.905 nan 8.190 nan 0.000 0.425 62 Y N 1.260 121.595 120.300 0.058 0.000 2.713 62 Y HA 0.564 5.114 4.550 0.000 0.000 0.335 62 Y C -0.959 174.998 175.900 0.095 0.000 1.222 62 Y CA -1.317 56.825 58.100 0.070 0.000 1.061 62 Y CB 1.407 39.910 38.460 0.072 0.000 1.314 62 Y HN 0.483 nan 8.280 nan 0.000 0.453 63 N N 1.740 120.601 118.700 0.269 0.000 2.439 63 N HA 0.063 4.803 4.740 0.000 0.000 0.249 63 N C 0.732 176.414 175.510 0.286 0.000 1.003 63 N CA -0.175 52.972 53.050 0.162 0.000 0.942 63 N CB 0.416 38.933 38.487 0.050 0.000 1.115 63 N HN 1.040 nan 8.380 nan 0.000 0.505 64 H N 1.998 121.278 119.070 0.349 0.000 2.545 64 H HA 0.021 4.578 4.556 0.000 0.000 0.282 64 H C -0.507 174.954 175.328 0.222 0.000 1.020 64 H CA 0.545 56.824 56.048 0.385 0.000 1.243 64 H CB 0.449 30.432 29.762 0.368 0.000 1.377 64 H HN 0.472 nan 8.280 nan 0.000 0.581 65 D N 0.883 121.156 120.400 -0.212 0.000 2.350 65 D HA 0.003 4.643 4.640 0.000 0.000 0.213 65 D C 0.407 176.688 176.300 -0.031 0.000 1.031 65 D CA 0.068 54.005 54.000 -0.106 0.000 0.861 65 D CB 0.586 41.298 40.800 -0.146 0.000 0.926 65 D HN 0.582 nan 8.370 nan 0.000 0.520 66 E N 0.490 120.688 120.200 -0.003 0.000 2.313 66 E HA 0.333 4.683 4.350 0.000 0.000 0.276 66 E C 1.159 177.767 176.600 0.015 0.000 1.031 66 E CA -0.074 56.327 56.400 0.001 0.000 0.857 66 E CB 0.929 30.639 29.700 0.017 0.000 1.040 66 E HN 0.103 nan 8.360 nan 0.000 0.408 67 G N 4.551 113.352 108.800 0.002 0.000 2.672 67 G HA2 -0.378 3.582 3.960 0.000 0.000 0.356 67 G HA3 -0.378 3.582 3.960 0.000 0.000 0.356 67 G C 0.353 175.258 174.900 0.008 0.000 1.312 67 G CA 0.941 46.042 45.100 0.002 0.000 0.980 67 G HN 0.854 nan 8.290 nan 0.000 0.540 68 D N -0.440 119.960 120.400 0.000 0.000 2.696 68 D HA 0.270 4.910 4.640 0.000 0.000 0.269 68 D C 1.648 177.936 176.300 -0.020 0.000 1.319 68 D CA 0.525 54.524 54.000 -0.001 0.000 0.826 68 D CB 0.257 41.055 40.800 -0.004 0.000 1.086 68 D HN 0.462 nan 8.370 nan 0.000 0.481 69 V N 0.260 120.153 119.914 -0.035 0.000 2.332 69 V HA -0.272 3.848 4.120 0.000 0.000 0.248 69 V C 2.163 178.164 176.094 -0.156 0.000 1.055 69 V CA 1.751 63.985 62.300 -0.109 0.000 1.038 69 V CB -0.123 31.608 31.823 -0.153 0.000 0.651 69 V HN 0.219 nan 8.190 nan 0.000 0.450 70 V N 0.148 120.012 119.914 -0.083 0.000 2.332 70 V HA -0.296 3.824 4.120 0.000 0.000 0.248 70 V C 2.465 178.550 176.094 -0.015 0.000 1.055 70 V CA 2.658 64.938 62.300 -0.033 0.000 1.038 70 V CB -0.749 31.135 31.823 0.102 0.000 0.651 70 V HN 0.645 nan 8.190 nan 0.000 0.450 71 K N 0.039 120.434 120.400 -0.007 0.000 2.062 71 K HA -0.108 4.212 4.320 0.000 0.000 0.205 71 K C 2.217 178.809 176.600 -0.013 0.000 1.051 71 K CA 1.372 57.654 56.287 -0.008 0.000 0.941 71 K CB -0.292 32.205 32.500 -0.006 0.000 0.719 71 K HN 0.394 nan 8.250 nan 0.000 0.440 72 A N 1.680 124.487 122.820 -0.022 0.000 1.877 72 A HA -0.142 4.178 4.320 0.000 0.000 0.216 72 A C 2.163 179.742 177.584 -0.008 0.000 1.186 72 A CA 1.351 53.378 52.037 -0.016 0.000 0.620 72 A CB -0.740 18.245 19.000 -0.025 0.000 0.822 72 A HN 0.332 nan 8.150 nan 0.000 0.443 73 L N -0.746 120.452 121.223 -0.042 0.000 2.013 73 L HA -0.238 4.102 4.340 0.000 0.000 0.212 73 L C 2.677 179.577 176.870 0.049 0.000 1.073 73 L CA 1.441 56.266 54.840 -0.026 0.000 0.753 73 L CB -0.510 41.483 42.059 -0.111 0.000 0.890 73 L HN 0.407 nan 8.230 nan 0.000 0.432 74 L N -0.742 120.516 121.223 0.057 0.000 2.017 74 L HA -0.240 4.100 4.340 0.000 0.000 0.208 74 L C 2.306 179.261 176.870 0.141 0.000 1.073 74 L CA 1.212 56.127 54.840 0.125 0.000 0.745 74 L CB -0.616 41.474 42.059 0.051 0.000 0.894 74 L HN 0.283 nan 8.230 nan 0.000 0.432 75 D N -0.090 120.340 120.400 0.051 0.000 2.123 75 D HA -0.202 4.438 4.640 0.000 0.000 0.196 75 D C 2.004 178.356 176.300 0.087 0.000 0.992 75 D CA 1.101 55.126 54.000 0.042 0.000 0.833 75 D CB -0.206 40.598 40.800 0.007 0.000 0.954 75 D HN 0.112 nan 8.370 nan 0.000 0.455 76 L N 0.902 122.182 121.223 0.096 0.000 2.046 76 L HA -0.161 4.179 4.340 0.000 0.000 0.208 76 L C 2.063 179.059 176.870 0.211 0.000 1.077 76 L CA 1.727 56.651 54.840 0.141 0.000 0.747 76 L CB -0.602 41.532 42.059 0.126 0.000 0.896 76 L HN -0.003 nan 8.230 nan 0.000 0.432 77 Q N -1.417 118.495 119.800 0.185 0.000 2.119 77 Q HA -0.185 4.155 4.340 0.000 0.000 0.201 77 Q C 2.000 178.071 176.000 0.118 0.000 0.972 77 Q CA 1.477 57.382 55.803 0.170 0.000 0.847 77 Q CB -0.247 28.566 28.738 0.125 0.000 0.903 77 Q HN 0.666 nan 8.270 nan 0.000 0.433 78 H N 0.230 119.327 119.070 0.046 0.000 2.559 78 H HA -0.032 4.524 4.556 0.000 0.000 0.273 78 H C 1.196 176.498 175.328 -0.044 0.000 1.000 78 H CA 0.740 56.795 56.048 0.010 0.000 1.195 78 H CB 0.454 30.217 29.762 0.001 0.000 1.368 78 H HN 0.402 nan 8.280 nan 0.000 0.592 79 E N 0.024 120.215 120.200 -0.015 0.000 2.299 79 E HA -0.073 4.277 4.350 0.000 0.000 0.193 79 E C -0.087 176.231 176.600 -0.471 0.000 0.998 79 E CA 0.423 56.660 56.400 -0.272 0.000 0.851 79 E CB 0.329 29.768 29.700 -0.434 0.000 0.795 79 E HN 0.465 nan 8.360 nan 0.000 0.492 80 Y N 0.599 120.903 120.300 0.007 0.000 2.631 80 Y HA 0.228 4.778 4.550 -0.000 0.000 0.361 80 Y C 1.079 176.961 175.900 -0.029 0.000 0.941 80 Y CA -0.363 57.733 58.100 -0.007 0.000 1.327 80 Y CB 0.114 38.572 38.460 -0.003 0.000 1.299 80 Y HN -0.055 nan 8.280 nan 0.000 0.578 81 L N -0.335 120.904 121.223 0.026 0.000 2.129 81 L HA -0.250 4.090 4.340 0.000 0.000 0.212 81 L C 1.482 178.361 176.870 0.015 0.000 1.087 81 L CA 1.383 56.214 54.840 -0.014 0.000 0.757 81 L CB -0.110 41.926 42.059 -0.038 0.000 0.896 81 L HN 0.482 nan 8.230 nan 0.000 0.434 82 D N -0.035 120.391 120.400 0.043 0.000 2.144 82 D HA -0.156 4.484 4.640 0.000 0.000 0.200 82 D C 1.926 178.253 176.300 0.045 0.000 0.978 82 D CA 1.250 55.275 54.000 0.041 0.000 0.833 82 D CB 0.083 40.913 40.800 0.049 0.000 0.961 82 D HN 0.417 nan 8.370 nan 0.000 0.470 83 E N 0.226 120.469 120.200 0.072 0.000 2.216 83 E HA 0.173 4.523 4.350 0.000 0.000 0.192 83 E C 0.692 177.305 176.600 0.023 0.000 0.973 83 E CA 0.056 56.481 56.400 0.041 0.000 0.851 83 E CB 0.456 30.174 29.700 0.030 0.000 0.804 83 E HN 0.229 nan 8.360 nan 0.000 0.477 84 I N 1.925 122.515 120.570 0.034 0.000 2.322 84 I HA 0.084 4.254 4.170 0.000 0.000 0.292 84 I C 0.883 176.999 176.117 -0.002 0.000 1.060 84 I CA -0.043 61.266 61.300 0.014 0.000 1.309 84 I CB 0.769 38.780 38.000 0.020 0.000 1.415 84 I HN 0.050 nan 8.210 nan 0.000 0.492 85 I N 3.749 124.318 120.570 -0.001 0.000 2.206 85 I HA -0.060 4.110 4.170 0.000 0.000 0.239 85 I C 0.735 176.849 176.117 -0.005 0.000 1.078 85 I CA 1.076 62.374 61.300 -0.003 0.000 1.367 85 I CB -0.014 37.986 38.000 -0.000 0.000 1.078 85 I HN 0.533 nan 8.210 nan 0.000 0.413 86 S N -0.945 114.756 115.700 0.002 0.000 2.636 86 S HA 0.450 4.920 4.470 0.000 0.000 0.266 86 S C -1.053 173.559 174.600 0.020 0.000 1.147 86 S CA -0.785 57.420 58.200 0.008 0.000 0.815 86 S CB 2.002 65.208 63.200 0.010 0.000 1.119 86 S HN 0.328 nan 8.310 nan 0.000 0.470 87 S N 0.504 116.225 115.700 0.034 0.000 2.540 87 S HA 0.805 5.275 4.470 0.000 0.000 0.275 87 S C -1.563 173.072 174.600 0.058 0.000 1.123 87 S CA -0.729 57.502 58.200 0.051 0.000 0.907 87 S CB 1.562 64.808 63.200 0.077 0.000 1.081 87 S HN 0.669 nan 8.310 nan 0.000 0.476 88 L N 2.357 123.612 121.223 0.053 0.000 2.317 88 L HA 0.668 5.008 4.340 0.000 0.000 0.281 88 L C -0.819 176.095 176.870 0.073 0.000 1.024 88 L CA -0.138 54.730 54.840 0.047 0.000 0.810 88 L CB 1.363 43.433 42.059 0.018 0.000 1.240 88 L HN 1.043 nan 8.230 nan 0.000 0.427 89 H N 3.164 122.196 119.070 -0.062 0.000 2.589 89 H HA 0.760 5.316 4.556 0.000 0.000 0.351 89 H C -1.681 173.499 175.328 -0.246 0.000 1.074 89 H CA -0.834 55.144 56.048 -0.116 0.000 1.203 89 H CB 1.774 31.481 29.762 -0.091 0.000 1.558 89 H HN 0.458 nan 8.280 nan 0.000 0.522 90 V N 5.628 125.442 119.914 -0.166 0.000 2.483 90 V HA 0.141 4.261 4.120 0.000 0.000 0.297 90 V C -0.557 175.452 176.094 -0.143 0.000 1.027 90 V CA -0.929 61.277 62.300 -0.157 0.000 0.855 90 V CB 1.234 32.995 31.823 -0.103 0.000 0.995 90 V HN 0.842 nan 8.190 nan 0.000 0.424 91 H N 6.436 125.591 119.070 0.142 0.000 2.934 91 H HA 0.276 4.832 4.556 0.000 0.000 0.273 91 H C 0.715 176.060 175.328 0.029 0.000 1.121 91 H CA -0.453 55.652 56.048 0.096 0.000 1.451 91 H CB 1.125 30.933 29.762 0.077 0.000 1.469 91 H HN 0.495 nan 8.280 nan 0.000 0.476 92 M N 1.684 121.343 119.600 0.097 0.000 2.123 92 M HA -0.050 4.430 4.480 0.000 0.000 0.263 92 M C 0.446 176.782 176.300 0.060 0.000 1.069 92 M CA 1.308 56.638 55.300 0.049 0.000 1.133 92 M CB -0.417 32.190 32.600 0.012 0.000 1.356 92 M HN 0.605 nan 8.290 nan 0.000 0.415 93 D N -2.529 117.914 120.400 0.072 0.000 2.825 93 D HA 0.099 4.739 4.640 0.000 0.000 0.327 93 D C 0.384 176.700 176.300 0.027 0.000 1.277 93 D CA -0.550 53.477 54.000 0.044 0.000 0.950 93 D CB 0.732 41.557 40.800 0.041 0.000 1.438 93 D HN 0.065 nan 8.370 nan 0.000 0.526 94 E N -1.310 118.853 120.200 -0.060 0.000 2.147 94 E HA -0.316 4.034 4.350 0.000 0.000 0.199 94 E C 0.762 177.212 176.600 -0.251 0.000 1.005 94 E CA 1.703 57.975 56.400 -0.213 0.000 0.810 94 E CB -0.002 29.461 29.700 -0.395 0.000 0.736 94 E HN 0.461 nan 8.360 nan 0.000 0.460 95 H N -1.439 117.684 119.070 0.088 0.000 2.695 95 H HA 0.211 4.767 4.556 0.000 0.000 0.267 95 H C 0.274 175.651 175.328 0.082 0.000 0.973 95 H CA -0.144 55.907 56.048 0.004 0.000 1.223 95 H CB 0.297 30.014 29.762 -0.075 0.000 1.442 95 H HN 0.027 nan 8.280 nan 0.000 0.478 96 N N 1.338 120.151 118.700 0.187 0.000 2.499 96 N HA 0.184 4.924 4.740 0.000 0.000 0.281 96 N C -0.526 175.000 175.510 0.026 0.000 1.098 96 N CA 0.126 53.226 53.050 0.084 0.000 0.979 96 N CB 1.752 40.263 38.487 0.041 0.000 1.121 96 N HN 0.086 nan 8.380 nan 0.000 0.466 97 C N 1.829 121.004 119.300 -0.209 0.000 2.634 97 C HA 0.569 5.029 4.460 0.000 0.000 0.313 97 C C 0.148 174.779 174.990 -0.598 0.000 1.198 97 C CA -0.886 57.879 59.018 -0.421 0.000 1.605 97 C CB 1.172 28.552 27.740 -0.599 0.000 2.196 97 C HN 0.634 nan 8.230 nan 0.000 0.486 98 L N 2.442 123.369 121.223 -0.494 0.000 2.341 98 L HA 0.688 5.028 4.340 0.000 0.000 0.278 98 L C -0.433 176.214 176.870 -0.371 0.000 1.005 98 L CA 0.142 54.787 54.840 -0.325 0.000 0.818 98 L CB 1.247 43.206 42.059 -0.167 0.000 1.259 98 L HN 0.848 nan 8.230 nan 0.000 0.418 99 E N 3.463 123.551 120.200 -0.186 0.000 2.293 99 E HA 0.585 4.935 4.350 0.000 0.000 0.270 99 E C -1.916 174.687 176.600 0.005 0.000 0.879 99 E CA -0.790 55.566 56.400 -0.073 0.000 0.756 99 E CB 2.511 32.260 29.700 0.081 0.000 1.208 99 E HN 0.440 nan 8.360 nan 0.000 0.428 100 V N 5.379 125.302 119.914 0.015 0.000 2.443 100 V HA 0.406 4.527 4.120 0.000 0.000 0.293 100 V C -0.279 175.833 176.094 0.031 0.000 1.021 100 V CA -0.630 61.682 62.300 0.019 0.000 0.848 100 V CB 1.230 33.057 31.823 0.007 0.000 0.998 100 V HN 0.612 nan 8.190 nan 0.000 0.424 101 I N 4.924 125.513 120.570 0.031 0.000 2.321 101 I HA 0.412 4.582 4.170 0.000 0.000 0.291 101 I C -0.214 175.911 176.117 0.014 0.000 0.998 101 I CA -0.711 60.607 61.300 0.029 0.000 1.227 101 I CB 1.797 39.817 38.000 0.034 0.000 1.368 101 I HN 0.285 nan 8.210 nan 0.000 0.466 102 V N 7.378 127.299 119.914 0.011 0.000 2.432 102 V HA 0.434 4.554 4.120 0.000 0.000 0.275 102 V C 0.161 176.255 176.094 0.000 0.000 1.043 102 V CA -0.483 61.819 62.300 0.004 0.000 0.925 102 V CB 1.472 33.297 31.823 0.004 0.000 0.985 102 V HN 0.567 nan 8.190 nan 0.000 0.466 103 V N 2.637 122.548 119.914 -0.006 0.000 3.040 103 V HA 0.904 5.024 4.120 0.000 0.000 0.312 103 V C -0.849 175.239 176.094 -0.011 0.000 1.115 103 V CA -1.070 61.224 62.300 -0.010 0.000 0.998 103 V CB 2.163 33.973 31.823 -0.022 0.000 1.042 103 V HN 0.977 nan 8.190 nan 0.000 0.433 104 K N 1.364 121.759 120.400 -0.009 0.000 2.525 104 K HA 0.958 5.278 4.320 0.000 0.000 0.254 104 K C -0.373 176.224 176.600 -0.006 0.000 0.934 104 K CA -0.121 56.162 56.287 -0.007 0.000 0.802 104 K CB 2.096 34.594 32.500 -0.004 0.000 1.295 104 K HN 1.918 nan 8.250 nan 0.000 0.433 105 G N 1.387 110.182 108.800 -0.008 0.000 2.351 105 G HA2 0.067 4.028 3.960 0.000 0.000 0.279 105 G HA3 0.067 4.028 3.960 0.000 0.000 0.279 105 G C -1.698 173.197 174.900 -0.008 0.000 1.297 105 G CA -1.004 44.093 45.100 -0.004 0.000 0.886 105 G HN 0.574 nan 8.290 nan 0.000 0.493 106 E N 0.638 120.835 120.200 -0.006 0.000 2.344 106 E HA 0.426 4.776 4.350 0.000 0.000 0.270 106 E C 1.465 178.056 176.600 -0.014 0.000 1.021 106 E CA 0.170 56.566 56.400 -0.007 0.000 0.887 106 E CB 1.650 31.350 29.700 -0.001 0.000 0.997 106 E HN 0.795 nan 8.360 nan 0.000 0.429 107 A N 4.357 127.169 122.820 -0.014 0.000 1.940 107 A HA -0.334 3.986 4.320 0.000 0.000 0.221 107 A C 1.993 179.566 177.584 -0.018 0.000 1.190 107 A CA 2.033 54.060 52.037 -0.017 0.000 0.647 107 A CB -0.302 18.690 19.000 -0.013 0.000 0.821 107 A HN 0.486 nan 8.150 nan 0.000 0.457 108 K N -0.331 120.061 120.400 -0.013 0.000 2.009 108 K HA -0.135 4.185 4.320 0.000 0.000 0.210 108 K C 2.123 178.709 176.600 -0.023 0.000 1.049 108 K CA 2.115 58.395 56.287 -0.011 0.000 0.929 108 K CB -0.243 32.255 32.500 -0.003 0.000 0.714 108 K HN 0.537 nan 8.250 nan 0.000 0.440 109 K N -0.156 120.227 120.400 -0.028 0.000 2.103 109 K HA -0.046 4.274 4.320 0.000 0.000 0.204 109 K C 1.794 178.331 176.600 -0.105 0.000 1.052 109 K CA 0.868 57.123 56.287 -0.054 0.000 0.945 109 K CB 0.042 32.526 32.500 -0.028 0.000 0.722 109 K HN 0.007 nan 8.250 nan 0.000 0.443 110 I N 1.742 122.265 120.570 -0.078 0.000 2.179 110 I HA -0.244 3.927 4.170 0.000 0.000 0.242 110 I C 2.263 178.329 176.117 -0.085 0.000 1.088 110 I CA 1.395 62.642 61.300 -0.088 0.000 1.357 110 I CB -1.057 36.911 38.000 -0.053 0.000 1.051 110 I HN 0.133 nan 8.210 nan 0.000 0.409 111 K N 0.935 121.302 120.400 -0.055 0.000 2.063 111 K HA -0.193 4.127 4.320 0.000 0.000 0.208 111 K C 2.160 178.733 176.600 -0.044 0.000 1.048 111 K CA 1.482 57.746 56.287 -0.037 0.000 0.928 111 K CB -0.441 32.048 32.500 -0.018 0.000 0.713 111 K HN 0.102 nan 8.250 nan 0.000 0.442 112 M N 0.357 119.920 119.600 -0.062 0.000 2.117 112 M HA -0.126 4.354 4.480 0.000 0.000 0.262 112 M C 1.865 178.091 176.300 -0.123 0.000 1.065 112 M CA 1.669 56.928 55.300 -0.068 0.000 1.114 112 M CB -0.376 32.187 32.600 -0.061 0.000 1.361 112 M HN 0.255 nan 8.290 nan 0.000 0.408 113 I N 0.442 120.877 120.570 -0.225 0.000 2.179 113 I HA -0.247 3.923 4.170 0.000 0.000 0.242 113 I C 2.599 178.627 176.117 -0.148 0.000 1.088 113 I CA 1.184 62.289 61.300 -0.325 0.000 1.357 113 I CB -0.725 36.998 38.000 -0.463 0.000 1.051 113 I HN 0.319 nan 8.210 nan 0.000 0.409 114 A N 0.515 123.277 122.820 -0.096 0.000 1.908 114 A HA -0.251 4.069 4.320 0.000 0.000 0.218 114 A C 1.975 179.554 177.584 -0.008 0.000 1.181 114 A CA 2.048 54.061 52.037 -0.041 0.000 0.627 114 A CB -0.610 18.374 19.000 -0.027 0.000 0.818 114 A HN 0.368 nan 8.150 nan 0.000 0.445 115 D N -0.211 120.188 120.400 -0.001 0.000 2.117 115 D HA -0.134 4.506 4.640 0.000 0.000 0.197 115 D C 1.918 178.230 176.300 0.020 0.000 0.987 115 D CA 1.424 55.442 54.000 0.030 0.000 0.829 115 D CB -0.237 40.581 40.800 0.031 0.000 0.961 115 D HN 0.514 nan 8.370 nan 0.000 0.460 116 K N 0.224 120.624 120.400 0.001 0.000 2.097 116 K HA -0.035 4.286 4.320 0.000 0.000 0.205 116 K C 2.380 178.991 176.600 0.018 0.000 1.050 116 K CA 0.466 56.763 56.287 0.016 0.000 0.938 116 K CB -0.035 32.483 32.500 0.030 0.000 0.718 116 K HN 0.129 nan 8.250 nan 0.000 0.442 117 L N 0.805 122.034 121.223 0.010 0.000 2.005 117 L HA -0.163 4.177 4.340 0.000 0.000 0.207 117 L C 2.251 179.132 176.870 0.017 0.000 1.072 117 L CA 1.110 55.958 54.840 0.013 0.000 0.744 117 L CB -0.395 41.671 42.059 0.011 0.000 0.895 117 L HN 0.158 nan 8.230 nan 0.000 0.433 118 L N -0.417 120.821 121.223 0.025 0.000 2.362 118 L HA -0.126 4.214 4.340 0.000 0.000 0.219 118 L C 2.267 179.160 176.870 0.039 0.000 1.134 118 L CA 1.128 55.989 54.840 0.036 0.000 0.807 118 L CB -0.462 41.627 42.059 0.050 0.000 0.927 118 L HN 0.381 nan 8.230 nan 0.000 0.447 119 S N -1.421 114.297 115.700 0.031 0.000 2.540 119 S HA 0.223 4.693 4.470 0.000 0.000 0.218 119 S C 0.601 175.205 174.600 0.007 0.000 0.977 119 S CA -0.487 57.725 58.200 0.020 0.000 0.918 119 S CB -0.220 62.991 63.200 0.018 0.000 0.806 119 S HN 0.168 nan 8.310 nan 0.000 0.496 120 L N 2.394 123.620 121.223 0.006 0.000 2.453 120 L HA 0.252 4.592 4.340 0.000 0.000 0.272 120 L C 0.664 177.530 176.870 -0.007 0.000 1.182 120 L CA -0.265 54.572 54.840 -0.005 0.000 0.858 120 L CB 0.531 42.580 42.059 -0.018 0.000 1.120 120 L HN 0.220 nan 8.230 nan 0.000 0.474 121 K N 1.751 122.144 120.400 -0.011 0.000 2.401 121 K HA 0.222 4.542 4.320 0.000 0.000 0.278 121 K C 0.899 177.494 176.600 -0.008 0.000 1.018 121 K CA 0.974 57.255 56.287 -0.009 0.000 0.981 121 K CB 0.428 32.921 32.500 -0.012 0.000 0.933 121 K HN 0.810 nan 8.250 nan 0.000 0.477 122 G N 1.979 110.785 108.800 0.010 0.000 2.284 122 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 122 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 122 G C -0.251 174.694 174.900 0.075 0.000 1.009 122 G CA -0.108 45.009 45.100 0.029 0.000 0.625 122 G HN 0.523 nan 8.290 nan 0.000 0.501 123 V N 2.668 122.618 119.914 0.059 0.000 2.415 123 V HA 0.252 4.372 4.120 0.000 0.000 0.267 123 V C 1.563 177.731 176.094 0.123 0.000 1.042 123 V CA 0.849 63.219 62.300 0.117 0.000 1.000 123 V CB 1.195 33.063 31.823 0.074 0.000 1.015 123 V HN 0.430 nan 8.190 nan 0.000 0.478 124 K N 2.939 123.436 120.400 0.161 0.000 2.155 124 K HA 0.052 4.372 4.320 0.000 0.000 0.203 124 K C 0.722 177.446 176.600 0.208 0.000 1.052 124 K CA 0.903 57.274 56.287 0.141 0.000 0.948 124 K CB 0.143 32.716 32.500 0.121 0.000 0.728 124 K HN 0.778 nan 8.250 nan 0.000 0.448 125 H N -1.849 117.266 119.070 0.075 0.000 3.024 125 H HA 0.375 4.931 4.556 0.000 0.000 0.324 125 H C -1.572 173.803 175.328 0.078 0.000 1.347 125 H CA -0.313 55.776 56.048 0.068 0.000 1.182 125 H CB 2.063 31.857 29.762 0.054 0.000 1.889 125 H HN 0.212 nan 8.280 nan 0.000 0.528 126 G N 2.328 110.829 108.800 -0.498 0.000 2.411 126 G HA2 0.391 4.351 3.960 0.000 0.000 0.295 126 G HA3 0.391 4.351 3.960 0.000 0.000 0.295 126 G C -2.170 172.550 174.900 -0.300 0.000 1.542 126 G CA -0.769 44.163 45.100 -0.279 0.000 0.814 126 G HN 0.380 nan 8.290 nan 0.000 0.557 127 K N -0.186 120.124 120.400 -0.150 0.000 2.527 127 K HA 0.592 4.912 4.320 0.000 0.000 0.260 127 K C -1.449 175.128 176.600 -0.037 0.000 0.937 127 K CA -0.820 55.415 56.287 -0.086 0.000 0.826 127 K CB 2.773 35.233 32.500 -0.067 0.000 1.359 127 K HN 0.662 nan 8.250 nan 0.000 0.434 128 L N 0.986 122.195 121.223 -0.025 0.000 2.334 128 L HA 0.613 4.953 4.340 0.000 0.000 0.275 128 L C -1.161 175.700 176.870 -0.014 0.000 1.036 128 L CA -0.462 54.368 54.840 -0.018 0.000 0.807 128 L CB 1.806 43.853 42.059 -0.019 0.000 1.231 128 L HN 0.325 nan 8.230 nan 0.000 0.438 129 V N 6.049 125.955 119.914 -0.012 0.000 2.482 129 V HA 0.473 4.593 4.120 0.000 0.000 0.295 129 V C -0.167 175.918 176.094 -0.015 0.000 1.026 129 V CA -0.381 61.912 62.300 -0.011 0.000 0.856 129 V CB 1.450 33.269 31.823 -0.007 0.000 1.001 129 V HN 0.825 nan 8.190 nan 0.000 0.424 130 M N 3.518 123.107 119.600 -0.019 0.000 2.436 130 M HA 0.668 5.148 4.480 0.000 0.000 0.331 130 M C -0.319 175.967 176.300 -0.025 0.000 1.135 130 M CA -0.200 55.087 55.300 -0.021 0.000 0.987 130 M CB 2.290 34.876 32.600 -0.022 0.000 1.687 130 M HN 0.690 nan 8.290 nan 0.000 0.445 131 T N 0.331 114.871 114.554 -0.023 0.000 2.853 131 T HA 0.377 4.727 4.350 0.000 0.000 0.311 131 T C -1.528 173.159 174.700 -0.022 0.000 1.307 131 T CA -0.547 61.538 62.100 -0.025 0.000 1.019 131 T CB 1.954 70.809 68.868 -0.022 0.000 1.264 131 T HN 0.620 nan 8.240 nan 0.000 0.497 132 S N 1.239 116.924 115.700 -0.024 0.000 2.422 132 S HA 0.372 4.842 4.470 0.000 0.000 0.308 132 S C 1.568 176.158 174.600 -0.018 0.000 1.097 132 S CA 0.059 58.247 58.200 -0.020 0.000 1.099 132 S CB 0.503 63.689 63.200 -0.022 0.000 0.976 132 S HN 0.939 nan 8.310 nan 0.000 0.471 133 T N 2.745 117.291 114.554 -0.014 0.000 3.118 133 T HA 0.056 4.406 4.350 0.000 0.000 0.269 133 T C 1.217 175.910 174.700 -0.012 0.000 1.166 133 T CA 0.580 62.673 62.100 -0.012 0.000 1.073 133 T CB -0.666 68.196 68.868 -0.010 0.000 0.884 133 T HN 0.619 nan 8.240 nan 0.000 0.550 134 G N 1.185 109.977 108.800 -0.014 0.000 2.529 134 G HA2 0.347 4.307 3.960 0.000 0.000 0.234 134 G HA3 0.347 4.307 3.960 0.000 0.000 0.234 134 G C -0.239 174.653 174.900 -0.014 0.000 1.527 134 G CA -0.909 44.183 45.100 -0.013 0.000 1.062 134 G HN 0.494 nan 8.290 nan 0.000 0.558 135 K N 0.316 120.707 120.400 -0.015 0.000 2.118 135 K HA 0.253 4.573 4.320 0.000 0.000 0.264 135 K C 0.355 176.945 176.600 -0.018 0.000 1.000 135 K CA -0.301 55.977 56.287 -0.015 0.000 0.929 135 K CB 1.578 34.069 32.500 -0.014 0.000 1.021 135 K HN 0.584 nan 8.250 nan 0.000 0.463 136 E N 0.402 120.591 120.200 -0.018 0.000 2.492 136 E HA 0.142 4.492 4.350 0.000 0.000 0.266 136 E C -0.702 175.884 176.600 -0.024 0.000 1.187 136 E CA 0.325 56.712 56.400 -0.021 0.000 1.036 136 E CB 0.377 30.066 29.700 -0.018 0.000 0.994 136 E HN 0.407 nan 8.360 nan 0.000 0.468 137 L N 0.000 121.206 121.223 -0.028 0.000 2.949 137 L HA 0.000 4.340 4.340 0.000 0.000 0.249 137 L CA 0.000 nan 54.840 nan 0.000 0.813 137 L CB 0.000 nan 42.059 nan 0.000 0.961 137 L HN 0.000 nan 8.230 nan 0.000 0.502