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 2bj3_1_D DATA FIRST_RESID 2 DATA SEQUENCE ELIRFSISIP SKLLEKFDQI IEEIGYENRS EAIRDLIRDF IIRHEWEVGN DATA SEQUENCE EEVAGTITIV YNHXXGDVVK ALLDLQHEYL DEIISSLHVH MDEHNCLEVI DATA SEQUENCE VVKGEAKKIK MIADKLLSLK GVKHGKLVMT STG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.622 176.600 0.037 0.000 1.382 2 E CA 0.000 56.417 56.400 0.028 0.000 0.976 2 E CB 0.000 29.716 29.700 0.026 0.000 0.812 3 L N 2.689 123.934 121.223 0.038 0.000 2.307 3 L HA 0.481 4.825 4.340 0.006 0.000 0.284 3 L C -0.845 176.061 176.870 0.060 0.000 1.023 3 L CA -0.455 54.413 54.840 0.047 0.000 0.810 3 L CB 1.113 43.192 42.059 0.034 0.000 1.231 3 L HN 0.446 nan 8.230 nan 0.000 0.423 4 I N 3.567 124.195 120.570 0.096 0.000 2.354 4 I HA 0.429 4.602 4.170 0.006 0.000 0.292 4 I C 0.123 176.349 176.117 0.182 0.000 0.989 4 I CA -0.390 60.994 61.300 0.139 0.000 1.188 4 I CB 1.328 39.425 38.000 0.163 0.000 1.342 4 I HN 0.429 nan 8.210 nan 0.000 0.457 5 R N 6.522 127.102 120.500 0.133 0.000 2.407 5 R HA 0.780 5.124 4.340 0.006 0.000 0.303 5 R C -1.194 175.203 176.300 0.162 0.000 0.981 5 R CA -0.488 55.639 56.100 0.045 0.000 0.905 5 R CB 1.312 31.613 30.300 0.000 0.000 1.099 5 R HN 0.571 nan 8.270 nan 0.000 0.459 6 F N -1.953 117.991 119.950 -0.010 0.000 2.693 6 F HA 0.524 5.054 4.527 0.005 0.000 0.309 6 F C -0.860 174.930 175.800 -0.017 0.000 1.129 6 F CA -1.199 56.793 58.000 -0.014 0.000 0.948 6 F CB 1.119 40.109 39.000 -0.018 0.000 1.315 6 F HN 0.235 nan 8.300 nan 0.000 0.447 7 S N 2.071 117.854 115.700 0.138 0.000 2.632 7 S HA 0.783 5.257 4.470 0.006 0.000 0.267 7 S C -0.684 173.980 174.600 0.106 0.000 1.276 7 S CA -0.407 57.814 58.200 0.035 0.000 0.998 7 S CB 0.987 64.213 63.200 0.043 0.000 0.953 7 S HN 0.492 nan 8.310 nan 0.000 0.547 8 I N 0.957 121.537 120.570 0.016 0.000 2.841 8 I HA 0.317 4.491 4.170 0.006 0.000 0.298 8 I C -0.877 175.235 176.117 -0.008 0.000 1.304 8 I CA -0.390 60.927 61.300 0.029 0.000 1.019 8 I CB 2.123 40.118 38.000 -0.007 0.000 1.282 8 I HN 0.486 nan 8.210 nan 0.000 0.432 9 S N 5.480 121.174 115.700 -0.010 0.000 2.605 9 S HA 0.744 5.217 4.470 0.006 0.000 0.308 9 S C -0.605 173.975 174.600 -0.034 0.000 1.113 9 S CA -0.538 57.650 58.200 -0.020 0.000 1.049 9 S CB 1.659 64.852 63.200 -0.011 0.000 1.001 9 S HN 0.285 nan 8.310 nan 0.000 0.480 10 I N 3.842 124.389 120.570 -0.039 0.000 2.608 10 I HA 0.435 4.608 4.170 0.006 0.000 0.295 10 I C -2.295 173.803 176.117 -0.032 0.000 1.049 10 I CA -2.733 58.536 61.300 -0.052 0.000 1.063 10 I CB 1.273 39.226 38.000 -0.078 0.000 1.248 10 I HN 0.361 nan 8.210 nan 0.000 0.424 11 P HA 0.136 nan 4.420 nan 0.000 0.261 11 P C 0.821 178.117 177.300 -0.008 0.000 1.203 11 P CA 0.218 63.307 63.100 -0.018 0.000 0.767 11 P CB 0.731 32.420 31.700 -0.018 0.000 0.785 12 S N 3.945 119.644 115.700 -0.002 0.000 2.425 12 S HA -0.292 4.181 4.470 0.006 0.000 0.256 12 S C 1.632 176.241 174.600 0.015 0.000 1.101 12 S CA 2.115 60.319 58.200 0.007 0.000 1.188 12 S CB -0.523 62.681 63.200 0.006 0.000 1.085 12 S HN 0.597 nan 8.310 nan 0.000 0.439 13 K N 0.342 120.749 120.400 0.012 0.000 2.160 13 K HA -0.124 4.199 4.320 0.006 0.000 0.206 13 K C 2.086 178.703 176.600 0.027 0.000 1.047 13 K CA 1.254 57.551 56.287 0.017 0.000 0.930 13 K CB -0.357 32.150 32.500 0.012 0.000 0.720 13 K HN 0.228 nan 8.250 nan 0.000 0.450 14 L N 0.942 122.177 121.223 0.020 0.000 2.072 14 L HA -0.064 4.279 4.340 0.006 0.000 0.205 14 L C 2.079 178.989 176.870 0.067 0.000 1.079 14 L CA 1.101 55.957 54.840 0.025 0.000 0.752 14 L CB -0.388 41.661 42.059 -0.016 0.000 0.906 14 L HN 0.056 nan 8.230 nan 0.000 0.436 15 L N -0.335 120.923 121.223 0.058 0.000 2.083 15 L HA -0.198 4.145 4.340 0.006 0.000 0.209 15 L C 2.409 179.360 176.870 0.135 0.000 1.083 15 L CA 1.727 56.634 54.840 0.112 0.000 0.752 15 L CB -0.670 41.428 42.059 0.064 0.000 0.899 15 L HN 0.380 nan 8.230 nan 0.000 0.433 16 E N -0.591 119.657 120.200 0.079 0.000 2.051 16 E HA -0.254 4.100 4.350 0.006 0.000 0.192 16 E C 2.148 178.788 176.600 0.066 0.000 0.991 16 E CA 1.417 57.852 56.400 0.058 0.000 0.799 16 E CB -0.144 29.577 29.700 0.036 0.000 0.748 16 E HN 0.515 nan 8.360 nan 0.000 0.449 17 K N 0.350 120.799 120.400 0.081 0.000 2.063 17 K HA -0.168 4.155 4.320 0.006 0.000 0.208 17 K C 2.041 178.714 176.600 0.121 0.000 1.048 17 K CA 1.277 57.614 56.287 0.084 0.000 0.928 17 K CB -0.329 32.222 32.500 0.085 0.000 0.713 17 K HN 0.093 nan 8.250 nan 0.000 0.442 18 F N 2.482 122.430 119.950 -0.003 0.000 2.069 18 F HA -0.284 4.245 4.527 0.005 0.000 0.298 18 F C 1.820 177.620 175.800 0.001 0.000 1.113 18 F CA 1.530 59.526 58.000 -0.006 0.000 1.214 18 F CB -0.013 38.973 39.000 -0.024 0.000 0.978 18 F HN 0.027 nan 8.300 nan 0.000 0.474 19 D N -0.054 120.307 120.400 -0.066 0.000 2.149 19 D HA -0.250 4.394 4.640 0.006 0.000 0.198 19 D C 2.054 178.277 176.300 -0.128 0.000 0.990 19 D CA 1.402 55.312 54.000 -0.150 0.000 0.839 19 D CB -0.487 40.294 40.800 -0.030 0.000 0.948 19 D HN 0.474 nan 8.370 nan 0.000 0.460 20 Q N -0.056 119.707 119.800 -0.063 0.000 2.016 20 Q HA -0.080 4.264 4.340 0.006 0.000 0.200 20 Q C 2.320 178.289 176.000 -0.052 0.000 0.978 20 Q CA 0.917 56.696 55.803 -0.040 0.000 0.833 20 Q CB -0.041 28.692 28.738 -0.008 0.000 0.895 20 Q HN 0.261 nan 8.270 nan 0.000 0.427 21 I N 1.239 121.776 120.570 -0.055 0.000 2.127 21 I HA -0.309 3.865 4.170 0.006 0.000 0.241 21 I C 2.481 178.564 176.117 -0.056 0.000 1.075 21 I CA 1.546 62.824 61.300 -0.036 0.000 1.334 21 I CB -0.609 37.395 38.000 0.006 0.000 1.040 21 I HN 0.448 nan 8.210 nan 0.000 0.405 22 I N -1.074 119.396 120.570 -0.165 0.000 2.614 22 I HA -0.215 3.958 4.170 0.006 0.000 0.258 22 I C 2.339 178.458 176.117 0.005 0.000 1.189 22 I CA 1.539 62.809 61.300 -0.049 0.000 1.462 22 I CB -0.514 37.287 38.000 -0.331 0.000 1.092 22 I HN 0.311 nan 8.210 nan 0.000 0.442 23 E N 1.591 121.756 120.200 -0.058 0.000 2.072 23 E HA -0.277 4.077 4.350 0.006 0.000 0.190 23 E C 2.139 178.720 176.600 -0.033 0.000 0.982 23 E CA 1.189 57.567 56.400 -0.035 0.000 0.803 23 E CB -0.047 29.628 29.700 -0.041 0.000 0.755 23 E HN 0.704 nan 8.360 nan 0.000 0.453 24 E N 0.597 120.777 120.200 -0.033 0.000 2.017 24 E HA -0.204 4.149 4.350 0.006 0.000 0.193 24 E C 2.216 178.787 176.600 -0.048 0.000 0.997 24 E CA 1.398 57.778 56.400 -0.032 0.000 0.804 24 E CB -0.157 29.529 29.700 -0.022 0.000 0.757 24 E HN 0.307 nan 8.360 nan 0.000 0.448 25 I N -0.439 120.102 120.570 -0.050 0.000 2.185 25 I HA -0.259 3.914 4.170 0.006 0.000 0.246 25 I C 1.738 177.741 176.117 -0.190 0.000 1.088 25 I CA 1.604 62.840 61.300 -0.107 0.000 1.347 25 I CB -0.129 37.814 38.000 -0.095 0.000 1.041 25 I HN 0.584 nan 8.210 nan 0.000 0.415 26 G N -1.540 107.158 108.800 -0.170 0.000 2.198 26 G HA2 -0.198 3.766 3.960 0.006 0.000 0.156 26 G HA3 -0.198 3.766 3.960 0.006 0.000 0.156 26 G C 0.030 174.825 174.900 -0.174 0.000 1.012 26 G CA -0.693 44.305 45.100 -0.170 0.000 0.692 26 G HN 0.222 nan 8.290 nan 0.000 0.492 27 Y N 1.086 121.351 120.300 -0.059 0.000 2.497 27 Y HA 0.292 4.844 4.550 0.005 0.000 0.334 27 Y C 1.737 177.604 175.900 -0.056 0.000 1.199 27 Y CA 0.970 59.035 58.100 -0.058 0.000 1.425 27 Y CB 0.867 39.274 38.460 -0.087 0.000 1.291 27 Y HN 0.289 nan 8.280 nan 0.000 0.562 28 E N 1.692 121.977 120.200 0.143 0.000 2.216 28 E HA -0.135 4.218 4.350 0.006 0.000 0.192 28 E C -0.537 176.087 176.600 0.040 0.000 0.988 28 E CA 0.913 57.351 56.400 0.063 0.000 0.834 28 E CB 0.222 29.953 29.700 0.050 0.000 0.772 28 E HN 0.857 nan 8.360 nan 0.000 0.479 29 N N -2.452 116.274 118.700 0.043 0.000 3.348 29 N HA 0.073 4.816 4.740 0.006 0.000 0.233 29 N C -0.218 175.265 175.510 -0.045 0.000 1.440 29 N CA -0.702 52.343 53.050 -0.007 0.000 0.887 29 N CB 0.327 38.810 38.487 -0.006 0.000 1.410 29 N HN -0.214 nan 8.380 nan 0.000 0.502 30 R N -0.130 120.343 120.500 -0.045 0.000 2.117 30 R HA -0.074 4.269 4.340 0.006 0.000 0.243 30 R C 1.109 177.409 176.300 -0.001 0.000 1.143 30 R CA 2.018 58.118 56.100 0.000 0.000 0.968 30 R CB -0.560 29.789 30.300 0.083 0.000 0.863 30 R HN 0.636 nan 8.270 nan 0.000 0.444 31 S N 0.737 116.419 115.700 -0.029 0.000 2.368 31 S HA -0.161 4.312 4.470 0.006 0.000 0.224 31 S C 1.819 176.398 174.600 -0.037 0.000 1.029 31 S CA 1.042 59.217 58.200 -0.041 0.000 0.988 31 S CB -0.099 63.072 63.200 -0.049 0.000 0.838 31 S HN 0.400 nan 8.310 nan 0.000 0.462 32 E N 1.086 121.268 120.200 -0.031 0.000 2.077 32 E HA -0.139 4.215 4.350 0.006 0.000 0.193 32 E C 2.135 178.640 176.600 -0.160 0.000 0.989 32 E CA 0.990 57.391 56.400 0.002 0.000 0.800 32 E CB -0.191 29.576 29.700 0.111 0.000 0.746 32 E HN 0.482 nan 8.360 nan 0.000 0.452 33 A N 0.843 123.393 122.820 -0.450 0.000 1.898 33 A HA -0.115 4.208 4.320 0.006 0.000 0.216 33 A C 2.107 179.523 177.584 -0.279 0.000 1.181 33 A CA 0.998 52.462 52.037 -0.954 0.000 0.620 33 A CB -0.432 18.017 19.000 -0.919 0.000 0.819 33 A HN 0.291 nan 8.150 nan 0.000 0.442 34 I N -1.021 119.514 120.570 -0.057 0.000 2.439 34 I HA -0.188 3.985 4.170 0.006 0.000 0.251 34 I C 2.643 178.758 176.117 -0.003 0.000 1.139 34 I CA 0.797 62.094 61.300 -0.005 0.000 1.438 34 I CB -0.247 37.746 38.000 -0.011 0.000 1.085 34 I HN 0.274 nan 8.210 nan 0.000 0.427 35 R N 0.575 121.074 120.500 -0.000 0.000 2.096 35 R HA -0.168 4.175 4.340 0.006 0.000 0.235 35 R C 1.796 178.132 176.300 0.060 0.000 1.127 35 R CA 1.408 57.532 56.100 0.041 0.000 0.968 35 R CB -0.319 30.009 30.300 0.047 0.000 0.861 35 R HN 0.364 nan 8.270 nan 0.000 0.440 36 D N 0.692 121.122 120.400 0.050 0.000 2.117 36 D HA -0.095 4.548 4.640 0.006 0.000 0.198 36 D C 1.989 178.350 176.300 0.102 0.000 0.982 36 D CA 0.984 55.043 54.000 0.098 0.000 0.828 36 D CB 0.032 40.927 40.800 0.159 0.000 0.967 36 D HN 0.182 nan 8.370 nan 0.000 0.464 37 L N 0.602 121.868 121.223 0.071 0.000 2.083 37 L HA -0.126 4.217 4.340 0.006 0.000 0.209 37 L C 2.525 179.468 176.870 0.121 0.000 1.083 37 L CA 0.675 55.565 54.840 0.084 0.000 0.752 37 L CB -0.245 41.830 42.059 0.026 0.000 0.899 37 L HN 0.022 nan 8.230 nan 0.000 0.433 38 I N -0.669 119.962 120.570 0.102 0.000 2.353 38 I HA -0.221 3.952 4.170 0.006 0.000 0.248 38 I C 2.705 178.949 176.117 0.212 0.000 1.119 38 I CA 0.961 62.355 61.300 0.155 0.000 1.417 38 I CB -0.249 37.813 38.000 0.103 0.000 1.078 38 I HN 0.202 nan 8.210 nan 0.000 0.421 39 R N 0.750 121.340 120.500 0.151 0.000 2.081 39 R HA -0.159 4.185 4.340 0.006 0.000 0.235 39 R C 1.778 178.162 176.300 0.139 0.000 1.131 39 R CA 1.557 57.735 56.100 0.131 0.000 0.960 39 R CB -0.375 29.987 30.300 0.103 0.000 0.856 39 R HN 0.379 nan 8.270 nan 0.000 0.436 40 D N 0.300 120.794 120.400 0.157 0.000 2.144 40 D HA -0.154 4.490 4.640 0.006 0.000 0.200 40 D C 1.593 178.012 176.300 0.199 0.000 0.978 40 D CA 0.855 54.946 54.000 0.152 0.000 0.833 40 D CB -0.292 40.597 40.800 0.148 0.000 0.961 40 D HN 0.108 nan 8.370 nan 0.000 0.470 41 F N 1.752 121.772 119.950 0.116 0.000 2.102 41 F HA -0.133 4.397 4.527 0.005 0.000 0.298 41 F C 2.110 178.038 175.800 0.212 0.000 1.105 41 F CA 1.083 59.187 58.000 0.173 0.000 1.239 41 F CB -0.340 38.705 39.000 0.074 0.000 0.991 41 F HN -0.162 nan 8.300 nan 0.000 0.474 42 I N 0.340 120.932 120.570 0.036 0.000 2.127 42 I HA -0.345 3.829 4.170 0.006 0.000 0.241 42 I C 2.485 178.563 176.117 -0.065 0.000 1.075 42 I CA 1.748 63.003 61.300 -0.076 0.000 1.334 42 I CB -0.589 37.449 38.000 0.062 0.000 1.040 42 I HN 0.165 nan 8.210 nan 0.000 0.405 43 I N 0.303 120.879 120.570 0.010 0.000 2.264 43 I HA -0.309 3.865 4.170 0.006 0.000 0.248 43 I C 2.690 178.806 176.117 -0.001 0.000 1.111 43 I CA 1.451 62.761 61.300 0.016 0.000 1.382 43 I CB -0.409 37.614 38.000 0.037 0.000 1.060 43 I HN 0.200 nan 8.210 nan 0.000 0.418 44 R N -0.530 119.955 120.500 -0.024 0.000 2.115 44 R HA -0.064 4.279 4.340 0.006 0.000 0.226 44 R C 1.578 177.729 176.300 -0.249 0.000 1.100 44 R CA 0.919 56.947 56.100 -0.120 0.000 0.980 44 R CB -0.046 30.188 30.300 -0.110 0.000 0.875 44 R HN 0.526 nan 8.270 nan 0.000 0.445 45 H N -1.158 117.821 119.070 -0.152 0.000 2.893 45 H HA 0.157 4.716 4.556 0.005 0.000 0.270 45 H C 0.974 176.103 175.328 -0.333 0.000 1.095 45 H CA -0.095 55.810 56.048 -0.238 0.000 1.186 45 H CB 0.793 30.211 29.762 -0.573 0.000 1.562 45 H HN 0.250 nan 8.280 nan 0.000 0.536 46 E N 1.588 121.740 120.200 -0.081 0.000 2.130 46 E HA -0.190 4.164 4.350 0.006 0.000 0.196 46 E C 1.926 178.473 176.600 -0.088 0.000 0.998 46 E CA 1.375 57.728 56.400 -0.078 0.000 0.806 46 E CB -0.186 29.512 29.700 -0.004 0.000 0.738 46 E HN 0.614 nan 8.360 nan 0.000 0.459 47 W N 1.357 122.617 121.300 -0.067 0.000 2.336 47 W HA -0.216 4.447 4.660 0.006 0.000 0.277 47 W C 0.929 177.428 176.519 -0.033 0.000 1.211 47 W CA 0.972 58.286 57.345 -0.051 0.000 1.187 47 W CB -0.622 28.798 29.460 -0.066 0.000 1.132 47 W HN 0.095 nan 8.180 nan 0.000 0.562 48 E N 0.840 120.439 120.200 -1.001 0.000 2.216 48 E HA -0.043 4.310 4.350 0.006 0.000 0.192 48 E C 0.806 177.170 176.600 -0.394 0.000 0.988 48 E CA 0.380 56.215 56.400 -0.942 0.000 0.834 48 E CB -0.003 29.082 29.700 -1.025 0.000 0.772 48 E HN -0.068 nan 8.360 nan 0.000 0.479 49 V N 1.664 121.420 119.914 -0.263 0.000 2.540 49 V HA 0.164 4.288 4.120 0.006 0.000 0.297 49 V C 0.887 176.927 176.094 -0.089 0.000 1.024 49 V CA 0.891 63.106 62.300 -0.142 0.000 1.105 49 V CB -0.134 31.631 31.823 -0.096 0.000 0.938 49 V HN 0.558 nan 8.190 nan 0.000 0.482 50 G N 4.797 113.556 108.800 -0.068 0.000 2.642 50 G HA2 -0.250 3.713 3.960 0.006 0.000 0.231 50 G HA3 -0.250 3.713 3.960 0.006 0.000 0.231 50 G C -0.192 174.695 174.900 -0.021 0.000 1.338 50 G CA 0.270 45.350 45.100 -0.033 0.000 0.883 50 G HN 1.270 nan 8.290 nan 0.000 0.570 51 N N 0.697 119.401 118.700 0.007 0.000 2.733 51 N HA 0.327 5.070 4.740 0.006 0.000 0.271 51 N C -0.142 175.395 175.510 0.046 0.000 1.720 51 N CA 0.045 53.113 53.050 0.030 0.000 0.803 51 N CB 0.448 38.950 38.487 0.025 0.000 1.208 51 N HN 0.629 nan 8.380 nan 0.000 0.498 52 E N -0.295 119.943 120.200 0.062 0.000 2.267 52 E HA 0.177 4.530 4.350 0.006 0.000 0.258 52 E C -0.681 175.967 176.600 0.081 0.000 1.074 52 E CA -0.751 55.687 56.400 0.063 0.000 0.915 52 E CB 1.494 31.230 29.700 0.060 0.000 1.186 52 E HN 0.359 nan 8.360 nan 0.000 0.439 53 E N 1.428 121.665 120.200 0.061 0.000 2.289 53 E HA 0.222 4.575 4.350 0.006 0.000 0.278 53 E C -0.849 175.783 176.600 0.054 0.000 1.032 53 E CA -0.371 56.061 56.400 0.054 0.000 0.854 53 E CB 0.980 30.701 29.700 0.034 0.000 1.046 53 E HN 0.292 nan 8.360 nan 0.000 0.409 54 V N 0.352 120.292 119.914 0.044 0.000 3.001 54 V HA 0.971 5.094 4.120 0.006 0.000 0.314 54 V C -0.771 175.277 176.094 -0.077 0.000 1.099 54 V CA -0.762 61.533 62.300 -0.008 0.000 0.989 54 V CB 1.573 33.404 31.823 0.012 0.000 1.040 54 V HN 0.732 nan 8.190 nan 0.000 0.434 55 A N 0.673 123.416 122.820 -0.129 0.000 2.498 55 A HA 1.097 5.421 4.320 0.006 0.000 0.298 55 A C 0.069 177.535 177.584 -0.197 0.000 1.075 55 A CA -0.039 51.918 52.037 -0.132 0.000 0.714 55 A CB 1.593 20.545 19.000 -0.080 0.000 1.299 55 A HN 2.617 nan 8.150 nan 0.000 0.407 56 G N -0.586 108.105 108.800 -0.181 0.000 2.367 56 G HA2 0.624 4.588 3.960 0.006 0.000 0.272 56 G HA3 0.624 4.588 3.960 0.006 0.000 0.272 56 G C -0.523 174.280 174.900 -0.161 0.000 1.271 56 G CA 0.515 45.495 45.100 -0.199 0.000 0.893 56 G HN 1.947 nan 8.290 nan 0.000 0.485 57 T N -1.750 112.707 114.554 -0.162 0.000 2.907 57 T HA 0.752 5.106 4.350 0.006 0.000 0.292 57 T C -0.664 173.971 174.700 -0.108 0.000 1.043 57 T CA -0.671 61.363 62.100 -0.109 0.000 1.003 57 T CB 1.991 70.817 68.868 -0.070 0.000 1.084 57 T HN 0.729 nan 8.240 nan 0.000 0.483 58 I N 2.261 122.792 120.570 -0.066 0.000 2.405 58 I HA 0.279 4.452 4.170 0.006 0.000 0.280 58 I C -0.061 176.057 176.117 0.002 0.000 1.027 58 I CA -0.651 60.626 61.300 -0.039 0.000 1.161 58 I CB 1.553 39.530 38.000 -0.038 0.000 1.300 58 I HN 0.682 nan 8.210 nan 0.000 0.463 59 T N 7.626 122.189 114.554 0.014 0.000 2.771 59 T HA 0.632 4.986 4.350 0.006 0.000 0.291 59 T C -0.133 174.612 174.700 0.075 0.000 0.954 59 T CA -0.190 61.935 62.100 0.041 0.000 1.045 59 T CB 0.810 69.695 68.868 0.029 0.000 0.917 59 T HN 0.516 nan 8.240 nan 0.000 0.484 60 I N 0.447 121.083 120.570 0.110 0.000 2.769 60 I HA 0.863 5.036 4.170 0.006 0.000 0.298 60 I C -1.014 175.220 176.117 0.195 0.000 1.128 60 I CA -1.341 60.053 61.300 0.157 0.000 1.031 60 I CB 2.118 40.218 38.000 0.167 0.000 1.235 60 I HN 0.379 nan 8.210 nan 0.000 0.423 61 V N 6.993 127.018 119.914 0.186 0.000 2.555 61 V HA 0.800 4.923 4.120 0.006 0.000 0.302 61 V C -1.311 174.879 176.094 0.159 0.000 1.038 61 V CA -0.147 62.219 62.300 0.109 0.000 0.887 61 V CB 1.606 33.484 31.823 0.091 0.000 0.991 61 V HN 0.959 nan 8.190 nan 0.000 0.434 62 Y N 3.646 123.966 120.300 0.035 0.000 2.750 62 Y HA 0.632 5.192 4.550 0.017 0.000 0.335 62 Y C -1.090 174.825 175.900 0.026 0.000 1.252 62 Y CA -1.123 56.987 58.100 0.017 0.000 1.064 62 Y CB 1.088 39.565 38.460 0.028 0.000 1.321 62 Y HN 0.794 nan 8.280 nan 0.000 0.451 63 N N -0.359 118.405 118.700 0.108 0.000 2.284 63 N HA 0.410 5.154 4.740 0.006 0.000 0.289 63 N C -1.207 174.360 175.510 0.096 0.000 1.179 63 N CA -0.981 52.030 53.050 -0.065 0.000 0.774 63 N CB 2.214 40.583 38.487 -0.195 0.000 1.548 63 N HN 0.862 nan 8.380 nan 0.000 0.473 68 D N 1.038 121.462 120.400 0.039 0.000 2.123 68 D HA -0.073 4.570 4.640 0.006 0.000 0.196 68 D C 2.187 178.479 176.300 -0.014 0.000 0.992 68 D CA 1.826 55.834 54.000 0.014 0.000 0.833 68 D CB -0.252 40.560 40.800 0.020 0.000 0.954 68 D HN 0.486 nan 8.370 nan 0.000 0.455 69 V N 0.220 120.118 119.914 -0.027 0.000 2.488 69 V HA -0.118 4.005 4.120 0.006 0.000 0.246 69 V C 2.156 178.137 176.094 -0.188 0.000 1.046 69 V CA 0.925 63.158 62.300 -0.110 0.000 1.053 69 V CB -0.060 31.681 31.823 -0.137 0.000 0.679 69 V HN 0.238 nan 8.190 nan 0.000 0.458 70 V N 0.524 120.354 119.914 -0.139 0.000 2.490 70 V HA -0.251 3.872 4.120 0.006 0.000 0.250 70 V C 2.457 178.492 176.094 -0.100 0.000 1.061 70 V CA 2.565 64.778 62.300 -0.146 0.000 1.064 70 V CB -0.804 30.998 31.823 -0.036 0.000 0.670 70 V HN 0.626 nan 8.190 nan 0.000 0.461 71 K N 0.022 120.388 120.400 -0.057 0.000 2.243 71 K HA 0.045 4.368 4.320 0.006 0.000 0.201 71 K C 2.146 178.727 176.600 -0.033 0.000 1.051 71 K CA 0.982 57.249 56.287 -0.034 0.000 0.970 71 K CB -0.136 32.357 32.500 -0.013 0.000 0.755 71 K HN 0.405 nan 8.250 nan 0.000 0.465 72 A N 1.209 123.999 122.820 -0.050 0.000 1.930 72 A HA -0.056 4.267 4.320 0.006 0.000 0.217 72 A C 1.989 179.545 177.584 -0.047 0.000 1.175 72 A CA 0.938 52.951 52.037 -0.041 0.000 0.627 72 A CB -0.442 18.527 19.000 -0.050 0.000 0.815 72 A HN 0.279 nan 8.150 nan 0.000 0.443 73 L N -0.784 120.381 121.223 -0.096 0.000 2.093 73 L HA -0.113 4.230 4.340 0.006 0.000 0.208 73 L C 2.582 179.430 176.870 -0.036 0.000 1.085 73 L CA 1.090 55.873 54.840 -0.094 0.000 0.755 73 L CB -0.454 41.495 42.059 -0.184 0.000 0.904 73 L HN 0.520 nan 8.230 nan 0.000 0.435 74 L N -0.075 121.127 121.223 -0.034 0.000 1.976 74 L HA -0.256 4.087 4.340 0.006 0.000 0.209 74 L C 2.167 179.067 176.870 0.050 0.000 1.071 74 L CA 1.775 56.614 54.840 -0.001 0.000 0.746 74 L CB -0.356 41.694 42.059 -0.015 0.000 0.890 74 L HN 0.249 nan 8.230 nan 0.000 0.432 75 D N 0.096 120.528 120.400 0.054 0.000 2.158 75 D HA -0.272 4.371 4.640 0.006 0.000 0.197 75 D C 2.074 178.442 176.300 0.114 0.000 0.995 75 D CA 1.602 55.661 54.000 0.098 0.000 0.846 75 D CB -0.301 40.534 40.800 0.059 0.000 0.941 75 D HN 0.396 nan 8.370 nan 0.000 0.456 76 L N 0.126 121.405 121.223 0.093 0.000 2.217 76 L HA -0.117 4.226 4.340 0.006 0.000 0.211 76 L C 2.193 179.187 176.870 0.206 0.000 1.107 76 L CA 1.026 55.953 54.840 0.145 0.000 0.783 76 L CB -0.034 42.082 42.059 0.095 0.000 0.919 76 L HN -0.022 nan 8.230 nan 0.000 0.442 77 Q N -1.386 118.500 119.800 0.143 0.000 2.297 77 Q HA -0.252 4.091 4.340 0.006 0.000 0.204 77 Q C 1.939 178.054 176.000 0.191 0.000 0.962 77 Q CA 1.260 57.148 55.803 0.142 0.000 0.879 77 Q CB -0.066 28.718 28.738 0.075 0.000 0.947 77 Q HN 0.714 nan 8.270 nan 0.000 0.462 78 H N -0.251 118.852 119.070 0.054 0.000 2.372 78 H HA -0.032 4.528 4.556 0.005 0.000 0.301 78 H C 1.448 176.777 175.328 0.002 0.000 1.065 78 H CA 1.067 57.129 56.048 0.023 0.000 1.364 78 H CB 0.446 30.211 29.762 0.006 0.000 1.406 78 H HN 0.335 nan 8.280 nan 0.000 0.521 79 E N 0.187 120.402 120.200 0.026 0.000 2.085 79 E HA -0.198 4.155 4.350 0.006 0.000 0.194 79 E C 0.057 176.454 176.600 -0.339 0.000 0.994 79 E CA 0.927 57.198 56.400 -0.215 0.000 0.801 79 E CB 0.032 29.607 29.700 -0.209 0.000 0.743 79 E HN 0.593 nan 8.360 nan 0.000 0.453 80 Y N 0.549 120.861 120.300 0.021 0.000 2.813 80 Y HA 0.154 4.707 4.550 0.006 0.000 0.378 80 Y C 0.968 176.888 175.900 0.034 0.000 1.023 80 Y CA -0.438 57.675 58.100 0.022 0.000 1.567 80 Y CB 0.190 38.660 38.460 0.018 0.000 1.492 80 Y HN -0.005 nan 8.280 nan 0.000 0.533 81 L N 0.302 121.592 121.223 0.111 0.000 2.129 81 L HA -0.228 4.115 4.340 0.006 0.000 0.212 81 L C 1.364 178.281 176.870 0.079 0.000 1.087 81 L CA 2.041 56.942 54.840 0.100 0.000 0.757 81 L CB -0.024 42.090 42.059 0.091 0.000 0.896 81 L HN 0.300 nan 8.230 nan 0.000 0.434 82 D N -0.857 119.588 120.400 0.074 0.000 2.162 82 D HA -0.105 4.538 4.640 0.006 0.000 0.203 82 D C 1.988 178.331 176.300 0.073 0.000 0.967 82 D CA 1.188 55.226 54.000 0.062 0.000 0.840 82 D CB -0.032 40.797 40.800 0.048 0.000 0.972 82 D HN 0.549 nan 8.370 nan 0.000 0.482 83 E N 0.197 120.464 120.200 0.113 0.000 2.400 83 E HA 0.041 4.394 4.350 0.006 0.000 0.195 83 E C 0.778 177.412 176.600 0.056 0.000 1.012 83 E CA 0.073 56.525 56.400 0.088 0.000 0.875 83 E CB 0.644 30.414 29.700 0.117 0.000 0.859 83 E HN 0.279 nan 8.360 nan 0.000 0.498 84 I N 1.849 122.465 120.570 0.076 0.000 2.312 84 I HA 0.137 4.310 4.170 0.006 0.000 0.290 84 I C 0.750 176.889 176.117 0.036 0.000 1.008 84 I CA -0.500 60.828 61.300 0.047 0.000 1.226 84 I CB 1.088 39.127 38.000 0.066 0.000 1.371 84 I HN -0.176 nan 8.210 nan 0.000 0.468 85 I N 4.236 124.816 120.570 0.017 0.000 2.277 85 I HA -0.079 4.094 4.170 0.006 0.000 0.243 85 I C 0.901 177.026 176.117 0.014 0.000 1.094 85 I CA 0.971 62.279 61.300 0.013 0.000 1.393 85 I CB -0.115 37.887 38.000 0.002 0.000 1.078 85 I HN 0.730 nan 8.210 nan 0.000 0.417 86 S N -1.383 114.324 115.700 0.013 0.000 2.627 86 S HA 0.659 5.132 4.470 0.006 0.000 0.268 86 S C -0.764 173.848 174.600 0.020 0.000 1.130 86 S CA -0.572 57.638 58.200 0.016 0.000 0.819 86 S CB 1.156 64.364 63.200 0.013 0.000 1.100 86 S HN 0.169 nan 8.310 nan 0.000 0.465 87 S N 0.465 116.183 115.700 0.030 0.000 2.548 87 S HA 0.746 5.220 4.470 0.006 0.000 0.276 87 S C -1.399 173.240 174.600 0.065 0.000 1.129 87 S CA -0.792 57.434 58.200 0.043 0.000 0.931 87 S CB 1.407 64.635 63.200 0.047 0.000 1.068 87 S HN 1.219 nan 8.310 nan 0.000 0.480 88 L N 2.885 124.152 121.223 0.072 0.000 2.282 88 L HA 0.630 4.973 4.340 0.006 0.000 0.288 88 L C -0.857 176.097 176.870 0.140 0.000 1.033 88 L CA -0.171 54.719 54.840 0.084 0.000 0.807 88 L CB 1.076 43.162 42.059 0.045 0.000 1.209 88 L HN 1.020 nan 8.230 nan 0.000 0.423 89 H N 3.853 122.952 119.070 0.048 0.000 2.511 89 H HA 0.692 5.255 4.556 0.011 0.000 0.328 89 H C -1.589 173.767 175.328 0.046 0.000 1.044 89 H CA -0.574 55.512 56.048 0.064 0.000 1.212 89 H CB 1.354 31.168 29.762 0.088 0.000 1.428 89 H HN 0.388 nan 8.280 nan 0.000 0.483 90 V N 6.278 125.933 119.914 -0.432 0.000 2.444 90 V HA 0.098 4.221 4.120 0.006 0.000 0.294 90 V C -0.126 175.700 176.094 -0.447 0.000 1.022 90 V CA -0.851 61.248 62.300 -0.335 0.000 0.850 90 V CB 1.233 32.969 31.823 -0.144 0.000 0.992 90 V HN 0.832 nan 8.190 nan 0.000 0.426 91 H N 5.753 124.572 119.070 -0.418 0.000 3.157 91 H HA 0.179 4.730 4.556 -0.008 0.000 0.260 91 H C 0.766 175.999 175.328 -0.159 0.000 1.232 91 H CA 0.289 56.167 56.048 -0.284 0.000 1.488 91 H CB 0.926 30.574 29.762 -0.190 0.000 1.548 91 H HN 0.737 nan 8.280 nan 0.000 0.487 92 M N 3.553 123.072 119.600 -0.135 0.000 2.697 92 M HA -0.200 4.283 4.480 0.006 0.000 0.276 92 M C 0.423 176.736 176.300 0.021 0.000 1.078 92 M CA 2.386 57.651 55.300 -0.058 0.000 1.079 92 M CB 0.146 32.692 32.600 -0.090 0.000 1.207 92 M HN 0.681 nan 8.290 nan 0.000 0.506 93 D N -2.272 118.143 120.400 0.026 0.000 2.723 93 D HA 0.128 4.771 4.640 0.006 0.000 0.205 93 D C 0.802 177.166 176.300 0.106 0.000 1.295 93 D CA -0.356 53.677 54.000 0.055 0.000 1.112 93 D CB -0.076 40.738 40.800 0.022 0.000 1.193 93 D HN 0.334 nan 8.370 nan 0.000 0.610 94 E N -1.559 118.644 120.200 0.004 0.000 2.190 94 E HA 0.011 4.364 4.350 0.006 0.000 0.191 94 E C 0.472 176.903 176.600 -0.281 0.000 0.978 94 E CA 0.556 56.894 56.400 -0.103 0.000 0.839 94 E CB 0.189 29.704 29.700 -0.310 0.000 0.787 94 E HN 0.409 nan 8.360 nan 0.000 0.473 95 H N 0.076 119.134 119.070 -0.020 0.000 2.492 95 H HA 0.365 4.929 4.556 0.012 0.000 0.264 95 H C -0.447 174.767 175.328 -0.190 0.000 1.150 95 H CA -0.157 55.777 56.048 -0.190 0.000 0.962 95 H CB 0.254 29.944 29.762 -0.120 0.000 1.766 95 H HN -0.022 nan 8.280 nan 0.000 0.589 96 N N 0.596 119.254 118.700 -0.069 0.000 2.406 96 N HA 0.172 4.916 4.740 0.006 0.000 0.283 96 N C -1.115 174.246 175.510 -0.248 0.000 1.074 96 N CA -0.163 52.807 53.050 -0.134 0.000 0.916 96 N CB 2.240 40.687 38.487 -0.067 0.000 1.639 96 N HN 0.043 nan 8.380 nan 0.000 0.485 97 C N 1.360 120.388 119.300 -0.454 0.000 2.614 97 C HA 0.610 5.073 4.460 0.006 0.000 0.320 97 C C -0.336 174.387 174.990 -0.445 0.000 1.200 97 C CA -0.591 58.078 59.018 -0.581 0.000 1.700 97 C CB 1.543 28.837 27.740 -0.743 0.000 2.275 97 C HN 0.626 nan 8.230 nan 0.000 0.492 98 L N 2.995 124.044 121.223 -0.290 0.000 2.322 98 L HA 0.602 4.946 4.340 0.006 0.000 0.281 98 L C -0.477 176.419 176.870 0.044 0.000 1.014 98 L CA 0.467 55.247 54.840 -0.101 0.000 0.815 98 L CB 1.018 43.021 42.059 -0.093 0.000 1.247 98 L HN 0.608 nan 8.230 nan 0.000 0.421 99 E N 4.194 124.494 120.200 0.167 0.000 2.241 99 E HA 0.439 4.793 4.350 0.006 0.000 0.263 99 E C -1.551 175.125 176.600 0.126 0.000 0.882 99 E CA -0.488 56.048 56.400 0.227 0.000 0.769 99 E CB 2.428 32.340 29.700 0.355 0.000 1.185 99 E HN 0.360 nan 8.360 nan 0.000 0.415 100 V N 4.976 124.942 119.914 0.087 0.000 2.384 100 V HA 0.472 4.595 4.120 0.006 0.000 0.287 100 V C 0.187 176.304 176.094 0.038 0.000 1.020 100 V CA -0.613 61.714 62.300 0.046 0.000 0.850 100 V CB 1.229 33.066 31.823 0.025 0.000 0.987 100 V HN 0.535 nan 8.190 nan 0.000 0.436 101 I N 5.019 125.600 120.570 0.018 0.000 2.355 101 I HA 0.388 4.561 4.170 0.006 0.000 0.288 101 I C -0.357 175.747 176.117 -0.021 0.000 0.999 101 I CA -0.783 60.520 61.300 0.005 0.000 1.163 101 I CB 1.930 39.929 38.000 -0.001 0.000 1.316 101 I HN 0.286 nan 8.210 nan 0.000 0.454 102 V N 7.396 127.300 119.914 -0.018 0.000 2.461 102 V HA 0.352 4.475 4.120 0.006 0.000 0.275 102 V C 0.236 176.308 176.094 -0.036 0.000 1.047 102 V CA -0.384 61.896 62.300 -0.033 0.000 0.955 102 V CB 1.401 33.211 31.823 -0.022 0.000 0.988 102 V HN 0.568 nan 8.190 nan 0.000 0.471 103 V N 2.501 122.378 119.914 -0.062 0.000 3.102 103 V HA 0.861 4.985 4.120 0.006 0.000 0.312 103 V C -0.782 175.274 176.094 -0.064 0.000 1.135 103 V CA -1.065 61.201 62.300 -0.057 0.000 1.022 103 V CB 2.152 33.928 31.823 -0.079 0.000 1.056 103 V HN 0.852 nan 8.190 nan 0.000 0.436 104 K N 0.801 121.178 120.400 -0.037 0.000 2.565 104 K HA 0.758 5.081 4.320 0.006 0.000 0.251 104 K C -0.483 176.116 176.600 -0.002 0.000 0.956 104 K CA 0.388 56.657 56.287 -0.030 0.000 0.809 104 K CB 1.748 34.236 32.500 -0.019 0.000 1.267 104 K HN 1.868 nan 8.250 nan 0.000 0.438 105 G N 2.014 110.818 108.800 0.005 0.000 2.333 105 G HA2 0.053 4.017 3.960 0.006 0.000 0.288 105 G HA3 0.053 4.017 3.960 0.006 0.000 0.288 105 G C -1.598 173.334 174.900 0.054 0.000 1.286 105 G CA -0.978 44.143 45.100 0.035 0.000 0.865 105 G HN 0.520 nan 8.290 nan 0.000 0.506 106 E N 0.491 120.733 120.200 0.069 0.000 2.417 106 E HA 0.364 4.717 4.350 0.006 0.000 0.261 106 E C 1.534 178.207 176.600 0.121 0.000 1.000 106 E CA 0.324 56.774 56.400 0.084 0.000 0.919 106 E CB 1.476 31.221 29.700 0.075 0.000 0.955 106 E HN 0.748 nan 8.360 nan 0.000 0.455 107 A N 5.008 127.925 122.820 0.161 0.000 1.958 107 A HA -0.288 4.035 4.320 0.006 0.000 0.221 107 A C 1.810 179.522 177.584 0.212 0.000 1.178 107 A CA 1.658 53.863 52.037 0.280 0.000 0.642 107 A CB -0.206 18.954 19.000 0.268 0.000 0.816 107 A HN 0.586 nan 8.150 nan 0.000 0.453 108 K N -0.527 119.943 120.400 0.118 0.000 2.097 108 K HA -0.134 4.189 4.320 0.006 0.000 0.206 108 K C 2.021 178.681 176.600 0.099 0.000 1.049 108 K CA 1.631 57.969 56.287 0.085 0.000 0.933 108 K CB -0.150 32.384 32.500 0.058 0.000 0.717 108 K HN 0.491 nan 8.250 nan 0.000 0.442 109 K N 0.331 120.799 120.400 0.113 0.000 2.167 109 K HA 0.004 4.327 4.320 0.006 0.000 0.203 109 K C 1.976 178.605 176.600 0.047 0.000 1.052 109 K CA 0.623 56.985 56.287 0.125 0.000 0.956 109 K CB 0.086 32.693 32.500 0.178 0.000 0.735 109 K HN 0.035 nan 8.250 nan 0.000 0.451 110 I N 1.947 122.566 120.570 0.082 0.000 2.286 110 I HA -0.231 3.942 4.170 0.006 0.000 0.248 110 I C 1.795 177.977 176.117 0.109 0.000 1.115 110 I CA 1.560 62.891 61.300 0.052 0.000 1.392 110 I CB -0.809 37.237 38.000 0.076 0.000 1.065 110 I HN 0.144 nan 8.210 nan 0.000 0.418 111 K N 0.170 120.690 120.400 0.200 0.000 2.148 111 K HA -0.142 4.181 4.320 0.006 0.000 0.204 111 K C 2.132 178.771 176.600 0.066 0.000 1.050 111 K CA 1.157 57.548 56.287 0.173 0.000 0.942 111 K CB -0.122 32.437 32.500 0.097 0.000 0.724 111 K HN 0.270 nan 8.250 nan 0.000 0.446 112 M N 1.007 120.624 119.600 0.028 0.000 2.099 112 M HA -0.133 4.350 4.480 0.006 0.000 0.262 112 M C 1.971 178.208 176.300 -0.105 0.000 1.067 112 M CA 1.583 56.882 55.300 -0.002 0.000 1.124 112 M CB -0.009 32.626 32.600 0.058 0.000 1.353 112 M HN 0.055 nan 8.290 nan 0.000 0.410 113 I N 0.422 120.821 120.570 -0.285 0.000 2.163 113 I HA -0.278 3.895 4.170 0.006 0.000 0.243 113 I C 2.680 178.692 176.117 -0.176 0.000 1.085 113 I CA 1.239 62.277 61.300 -0.437 0.000 1.347 113 I CB -0.944 36.719 38.000 -0.561 0.000 1.044 113 I HN 0.385 nan 8.210 nan 0.000 0.408 114 A N 1.096 123.866 122.820 -0.083 0.000 1.859 114 A HA -0.284 4.039 4.320 0.006 0.000 0.217 114 A C 2.009 179.598 177.584 0.008 0.000 1.198 114 A CA 2.368 54.401 52.037 -0.006 0.000 0.629 114 A CB -0.845 18.199 19.000 0.074 0.000 0.830 114 A HN 0.402 nan 8.150 nan 0.000 0.446 115 D N -0.288 120.123 120.400 0.017 0.000 2.158 115 D HA -0.154 4.489 4.640 0.006 0.000 0.197 115 D C 1.874 178.179 176.300 0.009 0.000 0.995 115 D CA 1.540 55.553 54.000 0.022 0.000 0.846 115 D CB -0.296 40.519 40.800 0.025 0.000 0.941 115 D HN 0.553 nan 8.370 nan 0.000 0.456 116 K N 0.124 120.519 120.400 -0.008 0.000 2.148 116 K HA -0.009 4.314 4.320 0.006 0.000 0.204 116 K C 2.349 178.942 176.600 -0.011 0.000 1.050 116 K CA 0.391 56.676 56.287 -0.004 0.000 0.942 116 K CB 0.055 32.554 32.500 -0.002 0.000 0.724 116 K HN 0.160 nan 8.250 nan 0.000 0.446 117 L N 0.705 121.915 121.223 -0.022 0.000 2.049 117 L HA -0.122 4.221 4.340 0.006 0.000 0.203 117 L C 2.268 179.137 176.870 -0.001 0.000 1.074 117 L CA 0.920 55.748 54.840 -0.020 0.000 0.749 117 L CB -0.384 41.662 42.059 -0.021 0.000 0.907 117 L HN 0.134 nan 8.230 nan 0.000 0.439 118 L N -0.880 120.353 121.223 0.017 0.000 2.131 118 L HA -0.149 4.194 4.340 0.006 0.000 0.210 118 L C 1.628 178.509 176.870 0.019 0.000 1.092 118 L CA 0.857 55.716 54.840 0.032 0.000 0.759 118 L CB -0.443 41.646 42.059 0.051 0.000 0.903 118 L HN 0.160 nan 8.230 nan 0.000 0.435 119 S N 0.266 115.974 115.700 0.013 0.000 2.677 119 S HA 0.260 4.733 4.470 0.006 0.000 0.246 119 S C -0.007 174.593 174.600 0.000 0.000 1.005 119 S CA -0.260 57.945 58.200 0.008 0.000 1.062 119 S CB -0.187 63.020 63.200 0.011 0.000 0.778 119 S HN 0.045 nan 8.310 nan 0.000 0.461 120 L N 2.121 123.340 121.223 -0.007 0.000 2.325 120 L HA 0.435 4.778 4.340 0.006 0.000 0.278 120 L C 0.058 176.917 176.870 -0.018 0.000 1.023 120 L CA -0.660 54.170 54.840 -0.018 0.000 0.811 120 L CB 1.135 43.172 42.059 -0.037 0.000 1.249 120 L HN -0.014 nan 8.230 nan 0.000 0.431 121 K N 3.483 123.873 120.400 -0.017 0.000 2.395 121 K HA 0.372 4.695 4.320 0.006 0.000 0.283 121 K C 0.731 177.327 176.600 -0.007 0.000 1.068 121 K CA 1.098 57.378 56.287 -0.011 0.000 1.039 121 K CB -0.303 32.192 32.500 -0.008 0.000 0.924 121 K HN 0.897 nan 8.250 nan 0.000 0.468 122 G N 2.438 111.242 108.800 0.007 0.000 2.352 122 G HA2 -0.226 3.738 3.960 0.006 0.000 0.204 122 G HA3 -0.226 3.738 3.960 0.006 0.000 0.204 122 G C -0.213 174.738 174.900 0.085 0.000 1.004 122 G CA -0.158 44.969 45.100 0.046 0.000 0.648 122 G HN 0.502 nan 8.290 nan 0.000 0.491 123 V N 3.130 123.071 119.914 0.044 0.000 2.397 123 V HA 0.225 4.349 4.120 0.006 0.000 0.262 123 V C 1.581 177.674 176.094 -0.003 0.000 1.047 123 V CA 0.911 63.252 62.300 0.069 0.000 1.003 123 V CB 0.983 32.824 31.823 0.030 0.000 1.037 123 V HN 0.449 nan 8.190 nan 0.000 0.480 124 K N 3.367 123.744 120.400 -0.039 0.000 2.031 124 K HA 0.056 4.379 4.320 0.006 0.000 0.205 124 K C 0.472 176.762 176.600 -0.517 0.000 1.049 124 K CA 0.968 57.086 56.287 -0.283 0.000 0.939 124 K CB 0.056 32.386 32.500 -0.284 0.000 0.717 124 K HN 0.687 nan 8.250 nan 0.000 0.438 125 H N -2.033 117.078 119.070 0.068 0.000 2.966 125 H HA 0.510 5.068 4.556 0.002 0.000 0.330 125 H C -0.626 174.743 175.328 0.068 0.000 1.292 125 H CA -0.800 55.284 56.048 0.060 0.000 1.127 125 H CB 2.083 31.875 29.762 0.050 0.000 1.863 125 H HN 0.216 nan 8.280 nan 0.000 0.543 126 G N 0.995 109.926 108.800 0.219 0.000 2.750 126 G HA2 0.411 4.374 3.960 0.006 0.000 0.298 126 G HA3 0.411 4.374 3.960 0.006 0.000 0.298 126 G C -1.433 173.536 174.900 0.115 0.000 1.412 126 G CA -0.643 44.539 45.100 0.137 0.000 1.078 126 G HN 0.196 nan 8.290 nan 0.000 0.573 127 K N 1.430 121.880 120.400 0.083 0.000 2.375 127 K HA 0.606 4.929 4.320 0.006 0.000 0.249 127 K C -0.874 175.745 176.600 0.032 0.000 0.942 127 K CA -0.748 55.581 56.287 0.070 0.000 0.806 127 K CB 2.750 35.282 32.500 0.053 0.000 1.227 127 K HN 0.394 nan 8.250 nan 0.000 0.430 128 L N 1.982 123.220 121.223 0.025 0.000 2.346 128 L HA 0.522 4.866 4.340 0.006 0.000 0.276 128 L C -0.535 176.254 176.870 -0.135 0.000 1.006 128 L CA -1.242 53.557 54.840 -0.068 0.000 0.817 128 L CB 2.021 44.047 42.059 -0.054 0.000 1.272 128 L HN 0.152 nan 8.230 nan 0.000 0.421 129 V N 4.118 123.916 119.914 -0.193 0.000 2.325 129 V HA 0.470 4.593 4.120 0.006 0.000 0.280 129 V C -0.287 175.611 176.094 -0.328 0.000 1.016 129 V CA -0.224 61.955 62.300 -0.202 0.000 0.818 129 V CB 1.507 33.256 31.823 -0.123 0.000 1.019 129 V HN 0.674 nan 8.190 nan 0.000 0.434 130 M N 3.802 123.102 119.600 -0.501 0.000 2.457 130 M HA 0.732 5.215 4.480 0.006 0.000 0.300 130 M C -0.619 175.390 176.300 -0.485 0.000 1.141 130 M CA 0.132 54.993 55.300 -0.731 0.000 0.901 130 M CB 2.466 34.038 32.600 -1.714 0.000 1.687 130 M HN 0.589 nan 8.290 nan 0.000 0.449 131 T N 1.150 115.528 114.554 -0.293 0.000 2.916 131 T HA 0.609 4.963 4.350 0.006 0.000 0.305 131 T C -1.088 173.591 174.700 -0.035 0.000 1.119 131 T CA -0.584 61.456 62.100 -0.099 0.000 1.008 131 T CB 1.083 69.909 68.868 -0.070 0.000 1.129 131 T HN 0.604 nan 8.240 nan 0.000 0.480 132 S N 2.538 118.263 115.700 0.041 0.000 2.481 132 S HA 0.155 4.629 4.470 0.006 0.000 0.282 132 S C 1.753 176.364 174.600 0.018 0.000 1.243 132 S CA 0.085 58.317 58.200 0.053 0.000 1.078 132 S CB 0.866 64.108 63.200 0.070 0.000 0.916 132 S HN 0.879 nan 8.310 nan 0.000 0.495 133 T N 1.757 116.317 114.554 0.011 0.000 2.814 133 T HA 0.397 4.750 4.350 0.006 0.000 0.254 133 T C 0.920 175.625 174.700 0.010 0.000 1.037 133 T CA 0.566 62.667 62.100 0.002 0.000 1.143 133 T CB -0.244 68.622 68.868 -0.005 0.000 0.866 133 T HN 0.780 nan 8.240 nan 0.000 0.431 134 G N 0.000 108.810 108.800 0.016 0.000 5.446 134 G HA2 0.000 3.963 3.960 0.006 0.000 0.244 134 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 134 G CA 0.000 nan 45.100 nan 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925