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 2je0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 E N 2.611 122.815 120.200 0.006 0.000 2.392 2 E HA 0.123 4.469 4.350 -0.006 0.000 0.264 2 E C 0.548 177.152 176.600 0.006 0.000 1.024 2 E CA 0.051 56.454 56.400 0.004 0.000 0.903 2 E CB 1.266 30.969 29.700 0.004 0.000 0.963 2 E HN 0.811 nan 8.360 nan 0.000 0.432 3 M N 3.056 122.656 119.600 -0.000 0.000 2.117 3 M HA -0.134 4.343 4.480 -0.006 0.000 0.262 3 M C 1.746 178.050 176.300 0.008 0.000 1.065 3 M CA 2.305 57.602 55.300 -0.005 0.000 1.114 3 M CB -0.211 32.379 32.600 -0.017 0.000 1.361 3 M HN 0.710 nan 8.290 nan 0.000 0.408 4 G N 0.153 108.962 108.800 0.014 0.000 2.418 4 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.217 4 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.217 4 G C 1.662 176.595 174.900 0.054 0.000 1.158 4 G CA 0.473 45.591 45.100 0.031 0.000 0.771 4 G HN 0.350 nan 8.290 nan 0.000 0.545 5 R N 0.413 120.938 120.500 0.042 0.000 2.096 5 R HA -0.036 4.300 4.340 -0.006 0.000 0.235 5 R C 2.610 178.969 176.300 0.098 0.000 1.127 5 R CA 1.386 57.527 56.100 0.068 0.000 0.968 5 R CB -0.303 30.021 30.300 0.040 0.000 0.861 5 R HN 0.285 nan 8.270 nan 0.000 0.440 6 R N 0.907 121.441 120.500 0.056 0.000 2.081 6 R HA -0.018 4.318 4.340 -0.006 0.000 0.235 6 R C 2.242 178.570 176.300 0.046 0.000 1.131 6 R CA 1.421 57.544 56.100 0.038 0.000 0.960 6 R CB -0.720 29.587 30.300 0.010 0.000 0.856 6 R HN 0.246 nan 8.270 nan 0.000 0.436 7 I N -0.018 120.587 120.570 0.058 0.000 2.208 7 I HA -0.341 3.825 4.170 -0.006 0.000 0.245 7 I C 2.524 178.726 176.117 0.141 0.000 1.097 7 I CA 1.839 63.189 61.300 0.084 0.000 1.363 7 I CB -0.573 37.483 38.000 0.095 0.000 1.051 7 I HN 0.415 nan 8.210 nan 0.000 0.413 8 H N 0.866 119.967 119.070 0.053 0.000 2.321 8 H HA -0.198 4.359 4.556 0.002 0.000 0.300 8 H C 2.340 177.688 175.328 0.033 0.000 1.087 8 H CA 1.762 57.837 56.048 0.045 0.000 1.319 8 H CB 0.083 29.864 29.762 0.031 0.000 1.379 8 H HN 0.198 nan 8.280 nan 0.000 0.501 9 L N 1.394 122.614 121.223 -0.005 0.000 1.994 9 L HA -0.171 4.166 4.340 -0.006 0.000 0.208 9 L C 2.586 179.420 176.870 -0.059 0.000 1.071 9 L CA 1.678 56.483 54.840 -0.057 0.000 0.745 9 L CB -0.385 41.683 42.059 0.013 0.000 0.892 9 L HN 0.236 nan 8.230 nan 0.000 0.431 10 E N -0.438 119.752 120.200 -0.017 0.000 2.153 10 E HA -0.215 4.131 4.350 -0.006 0.000 0.194 10 E C 2.300 178.898 176.600 -0.004 0.000 0.988 10 E CA 1.134 57.529 56.400 -0.008 0.000 0.811 10 E CB -0.337 29.362 29.700 -0.001 0.000 0.746 10 E HN 0.512 nan 8.360 nan 0.000 0.466 11 L N -0.015 121.206 121.223 -0.004 0.000 2.275 11 L HA -0.048 4.289 4.340 -0.006 0.000 0.215 11 L C 0.829 177.674 176.870 -0.043 0.000 1.119 11 L CA 0.329 55.172 54.840 0.005 0.000 0.790 11 L CB -0.229 41.843 42.059 0.022 0.000 0.919 11 L HN 0.050 nan 8.230 nan 0.000 0.443 12 R N 1.175 121.623 120.500 -0.088 0.000 3.301 12 R HA -0.253 4.083 4.340 -0.006 0.000 0.249 12 R C 0.080 176.336 176.300 -0.074 0.000 0.964 12 R CA 0.515 56.566 56.100 -0.082 0.000 0.653 12 R CB -1.551 28.724 30.300 -0.043 0.000 1.043 12 R HN 0.479 nan 8.270 nan 0.000 0.454 13 N N -1.954 116.683 118.700 -0.105 0.000 2.828 13 N HA -0.197 4.539 4.740 -0.006 0.000 0.248 13 N C -0.508 174.978 175.510 -0.040 0.000 1.044 13 N CA 1.823 54.833 53.050 -0.067 0.000 0.851 13 N CB -0.562 37.897 38.487 -0.047 0.000 1.136 13 N HN 0.475 nan 8.380 nan 0.000 0.572 14 R N 0.733 121.211 120.500 -0.037 0.000 2.500 14 R HA 0.384 4.720 4.340 -0.006 0.000 0.275 14 R C 0.442 176.714 176.300 -0.046 0.000 1.051 14 R CA -0.180 55.902 56.100 -0.030 0.000 1.088 14 R CB 0.512 30.802 30.300 -0.016 0.000 1.063 14 R HN 0.008 nan 8.270 nan 0.000 0.511 15 T N 2.746 117.266 114.554 -0.058 0.000 2.930 15 T HA 0.039 4.385 4.350 -0.006 0.000 0.306 15 T C -1.728 172.874 174.700 -0.163 0.000 1.045 15 T CA -1.279 60.763 62.100 -0.097 0.000 1.134 15 T CB 0.761 69.578 68.868 -0.084 0.000 0.961 15 T HN 0.366 nan 8.240 nan 0.000 0.545 16 P HA -0.178 nan 4.420 nan 0.000 0.216 16 P C 1.703 178.750 177.300 -0.423 0.000 1.154 16 P CA 1.238 63.939 63.100 -0.664 0.000 0.865 16 P CB -0.103 30.927 31.700 -1.117 0.000 0.789 17 S N -2.204 113.343 115.700 -0.255 0.000 2.603 17 S HA -0.070 4.396 4.470 -0.006 0.000 0.229 17 S C 1.225 175.795 174.600 -0.050 0.000 0.972 17 S CA 0.834 58.962 58.200 -0.120 0.000 0.935 17 S CB -0.745 62.401 63.200 -0.089 0.000 0.769 17 S HN 0.117 nan 8.310 nan 0.000 0.536 18 D N 1.009 121.380 120.400 -0.049 0.000 2.369 18 D HA 0.223 4.859 4.640 -0.006 0.000 0.211 18 D C -0.179 176.134 176.300 0.023 0.000 1.077 18 D CA 0.151 54.145 54.000 -0.010 0.000 0.842 18 D CB 0.812 41.602 40.800 -0.017 0.000 0.947 18 D HN 0.277 nan 8.370 nan 0.000 0.509 19 V N 1.431 121.375 119.914 0.051 0.000 2.439 19 V HA 0.200 4.316 4.120 -0.006 0.000 0.282 19 V C 1.234 177.403 176.094 0.125 0.000 1.039 19 V CA -0.338 62.025 62.300 0.104 0.000 0.913 19 V CB 2.356 34.284 31.823 0.175 0.000 0.983 19 V HN -0.145 nan 8.190 nan 0.000 0.460 20 K N 2.480 122.941 120.400 0.101 0.000 2.367 20 K HA 0.221 4.537 4.320 -0.006 0.000 0.195 20 K C 0.402 177.075 176.600 0.123 0.000 1.060 20 K CA 0.147 56.496 56.287 0.104 0.000 1.022 20 K CB 1.110 33.660 32.500 0.083 0.000 0.894 20 K HN 0.833 nan 8.250 nan 0.000 0.540 21 E N 1.142 121.407 120.200 0.109 0.000 2.290 21 E HA 0.315 4.661 4.350 -0.006 0.000 0.274 21 E C -1.689 174.903 176.600 -0.013 0.000 0.889 21 E CA -0.558 55.903 56.400 0.102 0.000 0.760 21 E CB 1.690 31.517 29.700 0.212 0.000 1.206 21 E HN -0.074 nan 8.360 nan 0.000 0.419 22 L N 4.841 125.956 121.223 -0.181 0.000 2.441 22 L HA 0.468 4.804 4.340 -0.006 0.000 0.270 22 L C -1.574 175.107 176.870 -0.314 0.000 0.973 22 L CA -0.912 53.810 54.840 -0.197 0.000 0.842 22 L CB 1.950 43.876 42.059 -0.222 0.000 1.239 22 L HN 0.502 nan 8.230 nan 0.000 0.406 23 V N 6.245 126.037 119.914 -0.204 0.000 2.378 23 V HA 0.332 4.448 4.120 -0.006 0.000 0.288 23 V C 0.554 176.577 176.094 -0.119 0.000 1.016 23 V CA -0.225 61.960 62.300 -0.192 0.000 0.840 23 V CB 1.767 33.525 31.823 -0.109 0.000 0.994 23 V HN 0.673 nan 8.190 nan 0.000 0.431 24 L N 2.110 123.258 121.223 -0.125 0.000 2.959 24 L HA 0.359 4.695 4.340 -0.006 0.000 0.259 24 L C 0.069 176.904 176.870 -0.058 0.000 1.185 24 L CA -0.410 54.379 54.840 -0.084 0.000 0.998 24 L CB 0.229 42.229 42.059 -0.098 0.000 1.337 24 L HN 0.528 nan 8.230 nan 0.000 0.555 25 D N 1.827 122.195 120.400 -0.053 0.000 2.648 25 D HA -0.080 4.557 4.640 -0.006 0.000 0.229 25 D C 0.696 176.985 176.300 -0.018 0.000 1.119 25 D CA 0.897 54.880 54.000 -0.029 0.000 0.850 25 D CB 0.229 41.020 40.800 -0.015 0.000 1.169 25 D HN 0.242 nan 8.370 nan 0.000 0.489 26 N N -1.246 117.446 118.700 -0.013 0.000 2.936 26 N HA -0.222 4.514 4.740 -0.006 0.000 0.236 26 N C -0.181 175.324 175.510 -0.008 0.000 0.930 26 N CA 1.064 54.109 53.050 -0.008 0.000 0.966 26 N CB -0.882 37.603 38.487 -0.004 0.000 1.090 26 N HN 0.501 nan 8.380 nan 0.000 0.592 27 S N 0.424 116.116 115.700 -0.013 0.000 2.634 27 S HA 0.266 4.732 4.470 -0.006 0.000 0.261 27 S C 0.358 174.952 174.600 -0.011 0.000 1.271 27 S CA -0.663 57.530 58.200 -0.011 0.000 0.985 27 S CB 1.702 64.893 63.200 -0.015 0.000 0.968 27 S HN 0.312 nan 8.310 nan 0.000 0.568 28 R N 1.346 121.842 120.500 -0.008 0.000 2.246 28 R HA 0.294 4.630 4.340 -0.006 0.000 0.332 28 R C -0.067 176.228 176.300 -0.009 0.000 0.974 28 R CA -0.268 55.828 56.100 -0.007 0.000 0.837 28 R CB 0.849 31.146 30.300 -0.004 0.000 1.145 28 R HN 0.925 nan 8.270 nan 0.000 0.467 29 S N 3.074 118.767 115.700 -0.011 0.000 2.584 29 S HA -0.024 4.443 4.470 -0.006 0.000 0.270 29 S C 0.371 174.965 174.600 -0.009 0.000 1.346 29 S CA -0.580 57.613 58.200 -0.013 0.000 1.018 29 S CB 0.696 63.888 63.200 -0.015 0.000 0.899 29 S HN 0.687 nan 8.310 nan 0.000 0.542 30 N N 1.147 119.842 118.700 -0.008 0.000 2.549 30 N HA 0.043 4.779 4.740 -0.006 0.000 0.267 30 N C -0.319 175.188 175.510 -0.005 0.000 1.182 30 N CA 0.217 53.264 53.050 -0.006 0.000 1.019 30 N CB -1.111 37.373 38.487 -0.005 0.000 1.380 30 N HN 0.794 nan 8.380 nan 0.000 0.505 31 E N 2.139 122.337 120.200 -0.004 0.000 2.269 31 E HA -0.261 4.085 4.350 -0.006 0.000 0.223 31 E C 0.695 177.292 176.600 -0.004 0.000 1.244 31 E CA 0.694 57.092 56.400 -0.004 0.000 0.713 31 E CB -1.407 28.291 29.700 -0.003 0.000 1.178 31 E HN 0.963 nan 8.360 nan 0.000 0.370 32 G N -0.542 108.255 108.800 -0.006 0.000 2.175 32 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.244 32 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.244 32 G C 0.124 175.019 174.900 -0.008 0.000 0.982 32 G CA 0.574 45.670 45.100 -0.006 0.000 0.641 32 G HN 0.206 nan 8.290 nan 0.000 0.527 33 K N -0.047 120.348 120.400 -0.008 0.000 2.203 33 K HA 0.764 5.081 4.320 -0.006 0.000 0.251 33 K C 0.732 177.324 176.600 -0.014 0.000 0.944 33 K CA -0.725 55.557 56.287 -0.010 0.000 0.829 33 K CB 1.276 33.772 32.500 -0.006 0.000 1.125 33 K HN 0.173 nan 8.250 nan 0.000 0.430 34 L N 1.755 122.967 121.223 -0.019 0.000 2.461 34 L HA 0.221 4.557 4.340 -0.006 0.000 0.272 34 L C 0.278 177.137 176.870 -0.018 0.000 1.197 34 L CA 0.402 55.226 54.840 -0.027 0.000 0.836 34 L CB 0.411 42.448 42.059 -0.038 0.000 1.105 34 L HN 0.589 nan 8.230 nan 0.000 0.477 35 E N 0.945 121.134 120.200 -0.019 0.000 2.290 35 E HA 0.384 4.730 4.350 -0.006 0.000 0.274 35 E C 0.286 176.888 176.600 0.003 0.000 0.889 35 E CA 0.136 56.534 56.400 -0.004 0.000 0.760 35 E CB 1.747 31.445 29.700 -0.004 0.000 1.206 35 E HN 0.733 nan 8.360 nan 0.000 0.419 36 G N 3.567 112.383 108.800 0.026 0.000 2.179 36 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.260 36 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.260 36 G C -0.047 174.916 174.900 0.106 0.000 0.977 36 G CA 0.359 45.498 45.100 0.065 0.000 0.641 36 G HN 0.424 nan 8.290 nan 0.000 0.533 37 L N 2.191 123.437 121.223 0.038 0.000 2.257 37 L HA 0.594 4.931 4.340 -0.006 0.000 0.290 37 L C 0.921 177.862 176.870 0.118 0.000 1.044 37 L CA -0.016 54.826 54.840 0.005 0.000 0.810 37 L CB 1.413 43.386 42.059 -0.144 0.000 1.193 37 L HN 0.368 nan 8.230 nan 0.000 0.425 38 T N -2.922 111.812 114.554 0.300 0.000 2.910 38 T HA 0.250 4.596 4.350 -0.006 0.000 0.287 38 T C 0.457 175.305 174.700 0.246 0.000 1.050 38 T CA -0.797 61.431 62.100 0.213 0.000 1.011 38 T CB 1.583 70.543 68.868 0.154 0.000 1.195 38 T HN 0.562 nan 8.240 nan 0.000 0.540 39 D N -0.768 119.713 120.400 0.135 0.000 2.352 39 D HA -0.043 4.593 4.640 -0.006 0.000 0.232 39 D C 1.072 177.424 176.300 0.086 0.000 1.055 39 D CA 0.167 54.236 54.000 0.114 0.000 0.891 39 D CB -0.241 40.599 40.800 0.066 0.000 0.897 39 D HN 0.740 nan 8.370 nan 0.000 0.529 40 E N -0.527 119.705 120.200 0.053 0.000 2.204 40 E HA -0.098 4.248 4.350 -0.006 0.000 0.195 40 E C 0.084 176.594 176.600 -0.150 0.000 0.990 40 E CA 0.390 56.736 56.400 -0.090 0.000 0.821 40 E CB -0.131 29.442 29.700 -0.212 0.000 0.750 40 E HN 0.322 nan 8.360 nan 0.000 0.477 41 F N 1.867 121.821 119.950 0.006 0.000 2.662 41 F HA 0.029 4.550 4.527 -0.010 0.000 0.365 41 F C 1.379 177.185 175.800 0.009 0.000 1.222 41 F CA 0.140 58.143 58.000 0.006 0.000 1.315 41 F CB -0.146 38.855 39.000 0.001 0.000 1.711 41 F HN 0.053 nan 8.300 nan 0.000 0.651 42 E N -0.768 119.490 120.200 0.097 0.000 2.478 42 E HA -0.053 4.293 4.350 -0.006 0.000 0.194 42 E C 0.814 177.456 176.600 0.070 0.000 1.045 42 E CA 0.526 56.971 56.400 0.074 0.000 0.868 42 E CB -0.026 29.695 29.700 0.035 0.000 0.885 42 E HN 0.588 nan 8.360 nan 0.000 0.505 43 E N 0.538 120.787 120.200 0.082 0.000 2.526 43 E HA 0.125 4.471 4.350 -0.006 0.000 0.208 43 E C -0.353 176.305 176.600 0.097 0.000 0.997 43 E CA -0.413 56.031 56.400 0.074 0.000 0.961 43 E CB 0.588 30.321 29.700 0.055 0.000 1.030 43 E HN 0.088 nan 8.360 nan 0.000 0.483 44 L N 1.649 122.951 121.223 0.131 0.000 2.418 44 L HA 0.033 4.369 4.340 -0.006 0.000 0.274 44 L C 0.638 177.567 176.870 0.097 0.000 1.135 44 L CA 0.937 55.853 54.840 0.126 0.000 0.870 44 L CB 0.494 42.636 42.059 0.139 0.000 1.154 44 L HN -0.023 nan 8.230 nan 0.000 0.462 45 E N 4.068 124.334 120.200 0.111 0.000 2.434 45 E HA 0.093 4.440 4.350 -0.006 0.000 0.207 45 E C -0.876 175.843 176.600 0.199 0.000 0.929 45 E CA 0.068 56.542 56.400 0.125 0.000 1.001 45 E CB 0.775 30.539 29.700 0.107 0.000 1.016 45 E HN 0.418 nan 8.360 nan 0.000 0.502 46 F N 1.704 121.655 119.950 0.002 0.000 2.562 46 F HA 0.472 4.997 4.527 -0.003 0.000 0.319 46 F C -1.863 173.924 175.800 -0.023 0.000 1.154 46 F CA -1.639 56.354 58.000 -0.012 0.000 0.931 46 F CB 1.339 40.327 39.000 -0.019 0.000 1.198 46 F HN -0.232 nan 8.300 nan 0.000 0.444 47 L N 5.313 126.323 121.223 -0.355 0.000 2.376 47 L HA 0.694 5.030 4.340 -0.006 0.000 0.275 47 L C -1.217 175.361 176.870 -0.486 0.000 0.987 47 L CA -0.087 54.485 54.840 -0.447 0.000 0.828 47 L CB 1.891 43.813 42.059 -0.229 0.000 1.249 47 L HN 0.574 nan 8.230 nan 0.000 0.409 48 S N 2.186 117.554 115.700 -0.553 0.000 2.596 48 S HA 0.661 5.127 4.470 -0.006 0.000 0.318 48 S C -0.175 174.310 174.600 -0.191 0.000 1.097 48 S CA -0.049 57.957 58.200 -0.324 0.000 1.080 48 S CB 0.586 63.582 63.200 -0.340 0.000 0.991 48 S HN 0.773 nan 8.310 nan 0.000 0.471 49 T N 3.073 117.562 114.554 -0.110 0.000 3.514 49 T HA 0.449 4.795 4.350 -0.006 0.000 0.259 49 T C -0.010 174.668 174.700 -0.037 0.000 1.466 49 T CA -0.435 61.618 62.100 -0.077 0.000 1.562 49 T CB -0.814 68.008 68.868 -0.075 0.000 0.924 49 T HN 0.504 nan 8.240 nan 0.000 0.678 50 I N 2.786 123.342 120.570 -0.023 0.000 2.496 50 I HA 0.214 4.380 4.170 -0.006 0.000 0.285 50 I C 1.189 177.305 176.117 -0.002 0.000 1.080 50 I CA -0.119 61.181 61.300 0.001 0.000 1.404 50 I CB 0.410 38.421 38.000 0.019 0.000 1.403 50 I HN 0.733 nan 8.210 nan 0.000 0.539 51 N N 4.516 123.218 118.700 0.004 0.000 2.738 51 N HA -0.151 4.585 4.740 -0.006 0.000 0.249 51 N C 0.330 175.837 175.510 -0.004 0.000 1.047 51 N CA 0.523 53.575 53.050 0.002 0.000 0.707 51 N CB -0.123 38.367 38.487 0.005 0.000 0.937 51 N HN 0.586 nan 8.380 nan 0.000 0.545 52 V N -2.187 117.722 119.914 -0.009 0.000 3.483 52 V HA 0.481 4.597 4.120 -0.006 0.000 0.301 52 V C 1.541 177.629 176.094 -0.009 0.000 1.389 52 V CA 0.950 63.243 62.300 -0.012 0.000 1.101 52 V CB 0.287 32.098 31.823 -0.022 0.000 0.971 52 V HN 0.552 nan 8.190 nan 0.000 0.434 53 G N 1.022 109.819 108.800 -0.006 0.000 2.221 53 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.265 53 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.265 53 G C -0.019 174.878 174.900 -0.005 0.000 1.041 53 G CA 0.488 45.586 45.100 -0.004 0.000 0.807 53 G HN 0.582 nan 8.290 nan 0.000 0.502 54 L N -0.377 120.841 121.223 -0.007 0.000 2.485 54 L HA 0.245 4.581 4.340 -0.006 0.000 0.275 54 L C 1.542 178.409 176.870 -0.005 0.000 1.207 54 L CA 1.273 56.108 54.840 -0.008 0.000 0.855 54 L CB 0.881 42.934 42.059 -0.010 0.000 1.114 54 L HN 0.256 nan 8.230 nan 0.000 0.485 55 T N 0.037 114.588 114.554 -0.005 0.000 2.958 55 T HA 0.069 4.415 4.350 -0.006 0.000 0.256 55 T C 0.068 174.766 174.700 -0.004 0.000 0.983 55 T CA 0.054 62.152 62.100 -0.004 0.000 0.924 55 T CB 0.381 69.247 68.868 -0.004 0.000 1.136 55 T HN 0.525 nan 8.240 nan 0.000 0.506 56 S N 0.844 116.540 115.700 -0.005 0.000 2.543 56 S HA 0.472 4.938 4.470 -0.006 0.000 0.273 56 S C -0.436 174.159 174.600 -0.008 0.000 1.152 56 S CA -0.801 57.396 58.200 -0.005 0.000 0.910 56 S CB 0.860 64.057 63.200 -0.004 0.000 1.105 56 S HN 0.375 nan 8.310 nan 0.000 0.465 57 I N 2.037 122.603 120.570 -0.007 0.000 3.914 57 I HA 0.497 4.663 4.170 -0.006 0.000 0.333 57 I C 1.444 177.557 176.117 -0.006 0.000 1.449 57 I CA -0.189 61.106 61.300 -0.009 0.000 1.135 57 I CB 0.026 38.021 38.000 -0.008 0.000 1.073 57 I HN 0.518 nan 8.210 nan 0.000 0.401 58 A N 3.033 125.851 122.820 -0.004 0.000 2.024 58 A HA -0.198 4.118 4.320 -0.006 0.000 0.220 58 A C 1.550 179.133 177.584 -0.001 0.000 1.164 58 A CA 1.872 53.908 52.037 -0.002 0.000 0.643 58 A CB -0.684 18.315 19.000 -0.001 0.000 0.806 58 A HN 0.757 nan 8.150 nan 0.000 0.451 59 N N -0.169 118.529 118.700 -0.002 0.000 2.546 59 N HA 0.257 4.994 4.740 -0.006 0.000 0.286 59 N C -0.623 174.885 175.510 -0.003 0.000 1.259 59 N CA -0.473 52.577 53.050 -0.000 0.000 0.939 59 N CB -0.280 38.207 38.487 0.001 0.000 1.243 59 N HN 0.208 nan 8.380 nan 0.000 0.511 60 L N 1.933 123.154 121.223 -0.004 0.000 2.410 60 L HA 0.424 4.761 4.340 -0.006 0.000 0.273 60 L C -2.139 174.734 176.870 0.005 0.000 1.152 60 L CA -1.429 53.407 54.840 -0.008 0.000 0.855 60 L CB 0.349 42.403 42.059 -0.009 0.000 1.129 60 L HN 0.189 nan 8.230 nan 0.000 0.463 61 P HA 0.110 nan 4.420 nan 0.000 0.276 61 P C -1.260 176.060 177.300 0.033 0.000 1.261 61 P CA -0.627 62.492 63.100 0.031 0.000 0.800 61 P CB 0.499 32.234 31.700 0.058 0.000 1.066 62 K N 1.005 121.429 120.400 0.040 0.000 2.436 62 K HA 0.187 4.504 4.320 -0.006 0.000 0.282 62 K C -0.275 176.358 176.600 0.054 0.000 1.044 62 K CA 0.295 56.606 56.287 0.040 0.000 1.028 62 K CB -0.392 32.129 32.500 0.036 0.000 0.919 62 K HN 0.386 nan 8.250 nan 0.000 0.474 63 L N 3.846 125.097 121.223 0.047 0.000 2.481 63 L HA 0.148 4.484 4.340 -0.006 0.000 0.255 63 L C 0.709 177.609 176.870 0.050 0.000 1.192 63 L CA -0.516 54.358 54.840 0.057 0.000 0.924 63 L CB 0.789 42.873 42.059 0.042 0.000 1.179 63 L HN 0.548 nan 8.230 nan 0.000 0.491 64 N N 1.262 119.992 118.700 0.050 0.000 2.381 64 N HA -0.082 4.654 4.740 -0.006 0.000 0.182 64 N C 1.197 176.735 175.510 0.046 0.000 1.025 64 N CA 1.309 54.385 53.050 0.043 0.000 0.888 64 N CB 0.371 38.881 38.487 0.038 0.000 0.965 64 N HN 0.422 nan 8.380 nan 0.000 0.438 65 K N -0.414 120.019 120.400 0.054 0.000 2.358 65 K HA 0.094 4.410 4.320 -0.006 0.000 0.197 65 K C -0.154 176.485 176.600 0.066 0.000 1.025 65 K CA -0.425 55.896 56.287 0.057 0.000 1.104 65 K CB 0.528 33.063 32.500 0.058 0.000 0.855 65 K HN 0.051 nan 8.250 nan 0.000 0.531 66 L N 2.083 123.345 121.223 0.065 0.000 2.477 66 L HA -0.044 4.292 4.340 -0.006 0.000 0.272 66 L C 0.811 177.730 176.870 0.082 0.000 1.157 66 L CA 0.875 55.758 54.840 0.072 0.000 0.889 66 L CB 0.433 42.524 42.059 0.054 0.000 1.158 66 L HN -0.027 nan 8.230 nan 0.000 0.473 67 K N 3.252 123.715 120.400 0.104 0.000 2.367 67 K HA 0.155 4.471 4.320 -0.006 0.000 0.198 67 K C 0.002 176.698 176.600 0.161 0.000 1.132 67 K CA 0.090 56.449 56.287 0.120 0.000 0.941 67 K CB 0.538 33.100 32.500 0.103 0.000 1.052 67 K HN 0.436 nan 8.250 nan 0.000 0.507 68 K N 1.739 122.246 120.400 0.178 0.000 2.463 68 K HA 0.317 4.633 4.320 -0.006 0.000 0.255 68 K C -1.682 175.072 176.600 0.256 0.000 0.942 68 K CA -0.400 56.023 56.287 0.226 0.000 0.814 68 K CB 1.322 33.918 32.500 0.159 0.000 1.122 68 K HN -0.058 nan 8.250 nan 0.000 0.425 69 L N 4.101 125.435 121.223 0.185 0.000 2.342 69 L HA 0.391 4.727 4.340 -0.006 0.000 0.276 69 L C -0.888 176.052 176.870 0.117 0.000 0.997 69 L CA -0.522 54.385 54.840 0.111 0.000 0.838 69 L CB 1.541 43.637 42.059 0.062 0.000 1.224 69 L HN 0.749 nan 8.230 nan 0.000 0.416 70 E N 6.107 126.369 120.200 0.104 0.000 2.046 70 E HA 0.245 4.591 4.350 -0.006 0.000 0.279 70 E C -0.078 176.546 176.600 0.040 0.000 0.989 70 E CA -0.215 56.248 56.400 0.105 0.000 0.798 70 E CB 1.434 31.226 29.700 0.154 0.000 1.086 70 E HN 0.638 nan 8.360 nan 0.000 0.399 71 L N 1.871 123.121 121.223 0.044 0.000 3.066 71 L HA 0.175 4.512 4.340 -0.006 0.000 0.265 71 L C 0.509 177.399 176.870 0.034 0.000 1.232 71 L CA -0.170 54.684 54.840 0.023 0.000 1.031 71 L CB 0.533 42.601 42.059 0.016 0.000 1.379 71 L HN 0.140 nan 8.230 nan 0.000 0.563 72 S N 0.676 116.408 115.700 0.053 0.000 2.566 72 S HA -0.027 4.440 4.470 -0.006 0.000 0.280 72 S C 0.320 174.946 174.600 0.044 0.000 1.343 72 S CA -0.010 58.229 58.200 0.064 0.000 1.036 72 S CB 0.191 63.443 63.200 0.088 0.000 0.866 72 S HN 0.457 nan 8.310 nan 0.000 0.526 73 D N 1.185 121.612 120.400 0.045 0.000 2.699 73 D HA -0.135 4.501 4.640 -0.006 0.000 0.239 73 D C -0.154 176.157 176.300 0.019 0.000 1.136 73 D CA 0.806 54.825 54.000 0.031 0.000 0.668 73 D CB -1.447 39.370 40.800 0.029 0.000 1.060 73 D HN 0.463 nan 8.370 nan 0.000 0.429 74 N N -0.239 118.471 118.700 0.017 0.000 3.201 74 N HA 0.437 5.173 4.740 -0.006 0.000 0.344 74 N C 0.557 176.071 175.510 0.007 0.000 1.465 74 N CA -0.653 52.402 53.050 0.008 0.000 0.731 74 N CB 0.994 39.483 38.487 0.005 0.000 1.677 74 N HN -0.016 nan 8.380 nan 0.000 0.631 75 R N 0.411 120.913 120.500 0.003 0.000 2.748 75 R HA 0.342 4.678 4.340 -0.006 0.000 0.395 75 R C -0.603 175.697 176.300 0.000 0.000 1.128 75 R CA -0.230 55.871 56.100 0.002 0.000 1.042 75 R CB 0.446 30.747 30.300 0.001 0.000 1.392 75 R HN 0.158 nan 8.270 nan 0.000 0.582 76 V N 1.754 121.668 119.914 0.001 0.000 2.572 76 V HA -0.005 4.111 4.120 -0.006 0.000 0.291 76 V C 1.179 177.272 176.094 -0.001 0.000 1.039 76 V CA 0.583 62.882 62.300 -0.000 0.000 1.055 76 V CB 1.493 33.316 31.823 0.000 0.000 0.969 76 V HN 0.475 nan 8.190 nan 0.000 0.482 77 S N 1.743 117.442 115.700 -0.002 0.000 2.733 77 S HA 0.620 5.086 4.470 -0.006 0.000 0.247 77 S C 0.433 175.031 174.600 -0.003 0.000 1.043 77 S CA 0.159 58.357 58.200 -0.003 0.000 1.066 77 S CB 0.853 64.052 63.200 -0.003 0.000 1.045 77 S HN 1.336 nan 8.310 nan 0.000 0.586 78 G N -0.104 108.694 108.800 -0.002 0.000 2.336 78 G HA2 0.468 4.424 3.960 -0.006 0.000 0.286 78 G HA3 0.468 4.424 3.960 -0.006 0.000 0.286 78 G C 0.286 175.185 174.900 -0.002 0.000 1.269 78 G CA -0.000 45.098 45.100 -0.002 0.000 0.873 78 G HN 1.255 nan 8.290 nan 0.000 0.494 79 G N -1.002 107.797 108.800 -0.002 0.000 2.225 79 G HA2 -0.185 3.771 3.960 -0.006 0.000 0.267 79 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.267 79 G C 1.127 176.027 174.900 -0.001 0.000 1.024 79 G CA 0.888 45.988 45.100 -0.001 0.000 0.784 79 G HN 1.187 nan 8.290 nan 0.000 0.507 80 L N 0.428 121.650 121.223 -0.001 0.000 2.551 80 L HA 0.009 4.345 4.340 -0.006 0.000 0.228 80 L C 2.728 179.597 176.870 -0.000 0.000 1.153 80 L CA 1.230 56.069 54.840 -0.001 0.000 0.851 80 L CB -0.233 41.825 42.059 -0.003 0.000 0.959 80 L HN 0.607 nan 8.230 nan 0.000 0.451 81 E N 0.111 120.311 120.200 0.000 0.000 2.338 81 E HA -0.134 4.213 4.350 -0.006 0.000 0.197 81 E C 1.984 178.586 176.600 0.003 0.000 1.007 81 E CA 0.873 57.274 56.400 0.001 0.000 0.849 81 E CB -0.401 29.300 29.700 0.001 0.000 0.774 81 E HN 0.326 nan 8.360 nan 0.000 0.506 82 V N 1.612 121.528 119.914 0.003 0.000 2.594 82 V HA -0.218 3.898 4.120 -0.006 0.000 0.253 82 V C 2.473 178.571 176.094 0.006 0.000 1.069 82 V CA 1.242 63.545 62.300 0.004 0.000 1.082 82 V CB -0.441 31.383 31.823 0.002 0.000 0.680 82 V HN 0.257 nan 8.190 nan 0.000 0.469 83 L N -0.148 121.078 121.223 0.006 0.000 2.056 83 L HA -0.102 4.234 4.340 -0.006 0.000 0.207 83 L C 2.695 179.572 176.870 0.011 0.000 1.078 83 L CA 1.548 56.393 54.840 0.009 0.000 0.749 83 L CB -0.830 41.235 42.059 0.009 0.000 0.901 83 L HN 0.351 nan 8.230 nan 0.000 0.433 84 A N -0.268 122.557 122.820 0.009 0.000 2.019 84 A HA -0.191 4.125 4.320 -0.006 0.000 0.219 84 A C 2.143 179.733 177.584 0.011 0.000 1.164 84 A CA 1.452 53.495 52.037 0.010 0.000 0.644 84 A CB -0.310 18.695 19.000 0.007 0.000 0.805 84 A HN 0.447 nan 8.150 nan 0.000 0.449 85 E N -0.672 119.534 120.200 0.010 0.000 2.051 85 E HA -0.084 4.262 4.350 -0.006 0.000 0.189 85 E C 1.713 178.322 176.600 0.014 0.000 0.979 85 E CA 0.965 57.372 56.400 0.011 0.000 0.803 85 E CB 0.037 29.743 29.700 0.009 0.000 0.761 85 E HN 0.306 nan 8.360 nan 0.000 0.451 86 K N -0.354 120.055 120.400 0.015 0.000 2.313 86 K HA 0.106 4.422 4.320 -0.006 0.000 0.197 86 K C 0.899 177.511 176.600 0.022 0.000 1.061 86 K CA 0.471 56.769 56.287 0.018 0.000 0.980 86 K CB 0.931 33.439 32.500 0.014 0.000 0.888 86 K HN 0.226 nan 8.250 nan 0.000 0.502 87 C N 1.364 120.676 119.300 0.021 0.000 3.335 87 C HA 0.432 4.888 4.460 -0.006 0.000 0.217 87 C C -1.591 173.416 174.990 0.028 0.000 1.330 87 C CA -1.745 57.290 59.018 0.027 0.000 1.470 87 C CB 0.669 28.426 27.740 0.028 0.000 1.806 87 C HN 0.059 nan 8.230 nan 0.000 0.468 88 P HA -0.073 nan 4.420 nan 0.000 0.226 88 P C 0.773 178.089 177.300 0.027 0.000 1.153 88 P CA 1.381 64.495 63.100 0.023 0.000 0.777 88 P CB 0.166 31.879 31.700 0.021 0.000 0.794 89 N N -0.478 118.242 118.700 0.033 0.000 2.270 89 N HA 0.065 4.802 4.740 -0.006 0.000 0.198 89 N C 0.455 175.996 175.510 0.050 0.000 1.117 89 N CA -0.300 52.774 53.050 0.039 0.000 0.845 89 N CB -0.106 38.406 38.487 0.041 0.000 0.980 89 N HN 0.144 nan 8.380 nan 0.000 0.486 90 L N 1.839 123.092 121.223 0.050 0.000 2.540 90 L HA -0.025 4.311 4.340 -0.006 0.000 0.276 90 L C 1.602 178.508 176.870 0.060 0.000 1.212 90 L CA 0.886 55.764 54.840 0.065 0.000 0.893 90 L CB 0.646 42.737 42.059 0.053 0.000 1.138 90 L HN 0.156 nan 8.230 nan 0.000 0.491 91 T N -0.526 114.087 114.554 0.097 0.000 2.978 91 T HA 0.248 4.594 4.350 -0.006 0.000 0.248 91 T C 0.261 174.901 174.700 -0.100 0.000 1.018 91 T CA 0.012 62.138 62.100 0.043 0.000 1.026 91 T CB -0.096 68.839 68.868 0.111 0.000 1.032 91 T HN 0.559 nan 8.240 nan 0.000 0.485 92 H N 0.539 119.633 119.070 0.040 0.000 2.658 92 H HA 0.739 5.291 4.556 -0.007 0.000 0.337 92 H C -1.482 173.875 175.328 0.049 0.000 1.009 92 H CA -0.884 55.189 56.048 0.040 0.000 1.231 92 H CB 1.820 31.598 29.762 0.027 0.000 1.508 92 H HN 0.173 nan 8.280 nan 0.000 0.517 93 L N 2.972 124.261 121.223 0.110 0.000 2.381 93 L HA 0.516 4.852 4.340 -0.006 0.000 0.274 93 L C -1.143 175.769 176.870 0.070 0.000 0.988 93 L CA -0.531 54.359 54.840 0.082 0.000 0.824 93 L CB 1.605 43.687 42.059 0.039 0.000 1.263 93 L HN 0.566 nan 8.230 nan 0.000 0.410 94 N N 4.920 123.670 118.700 0.083 0.000 2.511 94 N HA 0.381 5.117 4.740 -0.006 0.000 0.249 94 N C -0.475 175.069 175.510 0.056 0.000 0.971 94 N CA -0.189 52.908 53.050 0.078 0.000 0.938 94 N CB 1.044 39.603 38.487 0.121 0.000 1.131 94 N HN 0.811 nan 8.380 nan 0.000 0.505 95 L N 1.306 122.547 121.223 0.029 0.000 2.910 95 L HA 0.292 4.628 4.340 -0.006 0.000 0.252 95 L C 0.367 177.257 176.870 0.034 0.000 1.195 95 L CA -0.147 54.708 54.840 0.024 0.000 1.003 95 L CB 0.174 42.236 42.059 0.005 0.000 1.328 95 L HN 0.326 nan 8.230 nan 0.000 0.540 96 S N 0.534 116.276 115.700 0.069 0.000 2.561 96 S HA 0.152 4.619 4.470 -0.006 0.000 0.294 96 S C 1.370 176.028 174.600 0.095 0.000 1.294 96 S CA 0.829 59.104 58.200 0.126 0.000 1.055 96 S CB 0.538 63.909 63.200 0.284 0.000 0.819 96 S HN 0.674 nan 8.310 nan 0.000 0.503 97 G N 2.598 111.450 108.800 0.086 0.000 2.166 97 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.260 97 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.260 97 G C 0.087 175.006 174.900 0.032 0.000 0.986 97 G CA 0.083 45.217 45.100 0.056 0.000 0.683 97 G HN 0.673 nan 8.290 nan 0.000 0.527 98 N N -0.351 118.364 118.700 0.025 0.000 2.491 98 N HA 0.323 5.059 4.740 -0.006 0.000 0.279 98 N C 0.357 175.869 175.510 0.004 0.000 1.236 98 N CA -0.521 52.537 53.050 0.013 0.000 0.982 98 N CB 0.432 38.925 38.487 0.011 0.000 1.194 98 N HN 0.116 nan 8.380 nan 0.000 0.582 99 K N 1.477 121.878 120.400 0.000 0.000 3.165 99 K HA 0.294 4.610 4.320 -0.006 0.000 0.259 99 K C -0.427 176.169 176.600 -0.007 0.000 1.282 99 K CA -0.104 56.181 56.287 -0.004 0.000 1.259 99 K CB -0.088 32.410 32.500 -0.003 0.000 1.546 99 K HN 0.305 nan 8.250 nan 0.000 0.384 100 I N 2.127 122.692 120.570 -0.009 0.000 2.294 100 I HA 0.059 4.225 4.170 -0.006 0.000 0.295 100 I C 0.984 177.090 176.117 -0.017 0.000 1.098 100 I CA 0.228 61.521 61.300 -0.011 0.000 1.277 100 I CB 0.513 38.507 38.000 -0.010 0.000 1.434 100 I HN 0.198 nan 8.210 nan 0.000 0.498 101 K N 3.314 123.706 120.400 -0.014 0.000 2.352 101 K HA 0.073 4.389 4.320 -0.006 0.000 0.194 101 K C -0.310 176.282 176.600 -0.014 0.000 1.038 101 K CA 0.321 56.597 56.287 -0.017 0.000 1.023 101 K CB 0.478 32.971 32.500 -0.013 0.000 0.840 101 K HN 0.749 nan 8.250 nan 0.000 0.519 102 D N -2.203 118.194 120.400 -0.005 0.000 2.692 102 D HA 0.106 4.742 4.640 -0.006 0.000 0.303 102 D C 0.449 176.755 176.300 0.010 0.000 1.278 102 D CA -0.786 53.215 54.000 0.003 0.000 0.852 102 D CB 0.350 41.151 40.800 0.001 0.000 1.375 102 D HN -0.268 nan 8.370 nan 0.000 0.453 103 L N 0.062 121.294 121.223 0.014 0.000 2.109 103 L HA -0.076 4.260 4.340 -0.006 0.000 0.207 103 L C 2.276 179.147 176.870 0.001 0.000 1.086 103 L CA 1.613 56.460 54.840 0.011 0.000 0.760 103 L CB -0.452 41.614 42.059 0.011 0.000 0.910 103 L HN 0.624 nan 8.230 nan 0.000 0.437 104 S N -1.765 113.936 115.700 0.001 0.000 2.447 104 S HA -0.201 4.265 4.470 -0.006 0.000 0.233 104 S C 2.011 176.609 174.600 -0.003 0.000 1.006 104 S CA 1.452 59.651 58.200 -0.001 0.000 0.957 104 S CB -0.618 62.582 63.200 -0.001 0.000 0.773 104 S HN 0.508 nan 8.310 nan 0.000 0.507 105 T N 1.491 116.044 114.554 -0.002 0.000 3.023 105 T HA 0.132 4.479 4.350 -0.006 0.000 0.266 105 T C 1.594 176.291 174.700 -0.005 0.000 1.093 105 T CA 0.806 62.904 62.100 -0.003 0.000 1.129 105 T CB -0.730 68.136 68.868 -0.003 0.000 0.899 105 T HN 0.713 nan 8.240 nan 0.000 0.491 106 I N -1.316 119.250 120.570 -0.007 0.000 3.860 106 I HA 0.383 4.549 4.170 -0.006 0.000 0.319 106 I C 2.146 178.253 176.117 -0.017 0.000 1.279 106 I CA 0.212 61.504 61.300 -0.013 0.000 1.220 106 I CB -0.390 37.599 38.000 -0.018 0.000 1.027 106 I HN 0.189 nan 8.210 nan 0.000 0.428 107 E N 2.884 123.076 120.200 -0.013 0.000 2.097 107 E HA -0.180 4.166 4.350 -0.006 0.000 0.196 107 E C -0.546 176.048 176.600 -0.010 0.000 1.000 107 E CA 1.782 58.174 56.400 -0.012 0.000 0.804 107 E CB -0.863 28.832 29.700 -0.008 0.000 0.740 107 E HN 0.361 nan 8.360 nan 0.000 0.454 108 P HA -0.155 nan 4.420 nan 0.000 0.220 108 P C 0.789 178.085 177.300 -0.006 0.000 1.144 108 P CA 1.058 64.155 63.100 -0.005 0.000 0.800 108 P CB -0.051 31.646 31.700 -0.004 0.000 0.772 109 L N -0.319 120.897 121.223 -0.011 0.000 2.551 109 L HA -0.087 4.249 4.340 -0.006 0.000 0.228 109 L C 2.178 179.041 176.870 -0.013 0.000 1.153 109 L CA 0.929 55.761 54.840 -0.013 0.000 0.851 109 L CB -0.855 41.192 42.059 -0.021 0.000 0.959 109 L HN 0.158 nan 8.230 nan 0.000 0.451 110 K N 0.133 120.526 120.400 -0.011 0.000 2.365 110 K HA -0.102 4.214 4.320 -0.006 0.000 0.199 110 K C 1.539 178.137 176.600 -0.003 0.000 1.045 110 K CA 0.837 57.118 56.287 -0.009 0.000 0.962 110 K CB -0.044 32.451 32.500 -0.008 0.000 0.759 110 K HN 0.217 nan 8.250 nan 0.000 0.469 111 K N 0.875 121.274 120.400 -0.002 0.000 2.444 111 K HA 0.158 4.474 4.320 -0.006 0.000 0.193 111 K C 0.138 176.740 176.600 0.004 0.000 1.024 111 K CA 0.012 56.300 56.287 0.002 0.000 1.077 111 K CB 0.203 32.704 32.500 0.002 0.000 0.833 111 K HN 0.180 nan 8.250 nan 0.000 0.517 112 L N 2.129 123.354 121.223 0.002 0.000 2.395 112 L HA 0.054 4.390 4.340 -0.006 0.000 0.268 112 L C 0.988 177.861 176.870 0.005 0.000 1.223 112 L CA -0.045 54.798 54.840 0.005 0.000 1.093 112 L CB 0.089 42.151 42.059 0.003 0.000 1.349 112 L HN 0.152 nan 8.230 nan 0.000 0.427 113 E N 0.781 120.986 120.200 0.008 0.000 2.160 113 E HA -0.184 4.162 4.350 -0.006 0.000 0.195 113 E C 0.919 177.525 176.600 0.009 0.000 0.991 113 E CA 1.059 57.464 56.400 0.008 0.000 0.810 113 E CB 0.196 29.901 29.700 0.009 0.000 0.742 113 E HN 0.624 nan 8.360 nan 0.000 0.466 114 N N 0.501 119.208 118.700 0.012 0.000 2.270 114 N HA 0.021 4.758 4.740 -0.006 0.000 0.198 114 N C -0.162 175.351 175.510 0.004 0.000 1.117 114 N CA -0.066 52.992 53.050 0.014 0.000 0.845 114 N CB 0.333 38.834 38.487 0.024 0.000 0.980 114 N HN 0.073 nan 8.380 nan 0.000 0.486 115 L N 1.828 123.050 121.223 -0.003 0.000 2.534 115 L HA -0.015 4.321 4.340 -0.006 0.000 0.271 115 L C 1.357 178.206 176.870 -0.035 0.000 1.178 115 L CA 0.734 55.560 54.840 -0.023 0.000 0.907 115 L CB 0.552 42.600 42.059 -0.018 0.000 1.164 115 L HN 0.024 nan 8.230 nan 0.000 0.482 116 K N 2.022 122.369 120.400 -0.088 0.000 2.387 116 K HA 0.188 4.504 4.320 -0.006 0.000 0.197 116 K C 0.014 176.584 176.600 -0.049 0.000 1.127 116 K CA 0.156 56.403 56.287 -0.068 0.000 0.950 116 K CB 0.536 32.977 32.500 -0.098 0.000 1.017 116 K HN 0.548 nan 8.250 nan 0.000 0.519 117 S N 0.853 116.447 115.700 -0.177 0.000 2.614 117 S HA 0.515 4.982 4.470 -0.006 0.000 0.288 117 S C -1.919 172.649 174.600 -0.053 0.000 1.137 117 S CA -0.858 57.292 58.200 -0.082 0.000 0.992 117 S CB 1.177 64.268 63.200 -0.183 0.000 1.026 117 S HN 0.205 nan 8.310 nan 0.000 0.486 118 L N 4.442 125.650 121.223 -0.024 0.000 2.385 118 L HA 0.714 5.050 4.340 -0.006 0.000 0.273 118 L C -1.484 175.332 176.870 -0.090 0.000 0.990 118 L CA -0.132 54.676 54.840 -0.053 0.000 0.821 118 L CB 1.930 43.934 42.059 -0.092 0.000 1.279 118 L HN 0.597 nan 8.230 nan 0.000 0.412 119 D N 5.539 125.876 120.400 -0.105 0.000 2.256 119 D HA 0.482 5.118 4.640 -0.006 0.000 0.246 119 D C -0.091 176.065 176.300 -0.240 0.000 1.042 119 D CA 0.004 53.836 54.000 -0.280 0.000 0.841 119 D CB 2.462 43.134 40.800 -0.213 0.000 1.223 119 D HN 0.554 nan 8.370 nan 0.000 0.470 120 L N 1.821 122.834 121.223 -0.349 0.000 3.431 120 L HA 0.266 4.603 4.340 -0.006 0.000 0.316 120 L C -0.050 176.742 176.870 -0.130 0.000 1.305 120 L CA -0.429 54.316 54.840 -0.157 0.000 0.995 120 L CB 0.111 42.140 42.059 -0.049 0.000 1.411 120 L HN 0.224 nan 8.230 nan 0.000 0.610 121 F N 1.739 121.715 119.950 0.044 0.000 2.623 121 F HA -0.049 4.474 4.527 -0.007 0.000 0.383 121 F C 1.329 177.123 175.800 -0.011 0.000 1.077 121 F CA 0.430 58.441 58.000 0.018 0.000 1.268 121 F CB 0.101 39.124 39.000 0.038 0.000 1.053 121 F HN 0.310 nan 8.300 nan 0.000 0.571 122 N N -0.132 118.660 118.700 0.154 0.000 2.800 122 N HA -0.215 4.521 4.740 -0.006 0.000 0.250 122 N C -0.714 174.806 175.510 0.017 0.000 1.078 122 N CA 0.563 53.652 53.050 0.065 0.000 0.804 122 N CB -1.667 36.864 38.487 0.075 0.000 1.135 122 N HN 0.432 nan 8.380 nan 0.000 0.565 123 C N 0.937 120.227 119.300 -0.016 0.000 2.459 123 C HA 0.142 4.598 4.460 -0.006 0.000 0.374 123 C C 2.263 177.204 174.990 -0.082 0.000 1.241 123 C CA -0.643 58.349 59.018 -0.043 0.000 2.352 123 C CB 1.438 29.149 27.740 -0.049 0.000 2.490 123 C HN 0.338 nan 8.230 nan 0.000 0.583 124 E N 0.537 120.699 120.200 -0.063 0.000 2.110 124 E HA -0.166 4.180 4.350 -0.006 0.000 0.193 124 E C 1.946 178.484 176.600 -0.104 0.000 0.988 124 E CA 1.138 57.496 56.400 -0.070 0.000 0.804 124 E CB 0.114 29.789 29.700 -0.042 0.000 0.745 124 E HN 0.628 nan 8.360 nan 0.000 0.458 125 V N 0.879 120.732 119.914 -0.101 0.000 2.546 125 V HA -0.256 3.860 4.120 -0.006 0.000 0.254 125 V C 2.023 177.948 176.094 -0.283 0.000 1.076 125 V CA 2.345 64.584 62.300 -0.102 0.000 1.087 125 V CB -0.557 31.252 31.823 -0.024 0.000 0.674 125 V HN 0.329 nan 8.190 nan 0.000 0.470 126 T N 0.855 115.116 114.554 -0.489 0.000 2.897 126 T HA -0.133 4.213 4.350 -0.006 0.000 0.271 126 T C 1.499 175.896 174.700 -0.505 0.000 1.084 126 T CA 1.565 63.130 62.100 -0.892 0.000 1.123 126 T CB -0.427 68.113 68.868 -0.548 0.000 0.865 126 T HN 0.566 nan 8.240 nan 0.000 0.496 127 N N 0.749 119.301 118.700 -0.248 0.000 2.515 127 N HA 0.064 4.800 4.740 -0.006 0.000 0.185 127 N C 0.032 175.504 175.510 -0.064 0.000 1.109 127 N CA 0.065 53.042 53.050 -0.122 0.000 0.903 127 N CB -0.296 38.145 38.487 -0.078 0.000 0.969 127 N HN 0.267 nan 8.380 nan 0.000 0.450 128 L N 1.987 123.181 121.223 -0.049 0.000 2.499 128 L HA 0.015 4.351 4.340 -0.006 0.000 0.273 128 L C 0.329 177.240 176.870 0.069 0.000 1.195 128 L CA -0.034 54.825 54.840 0.032 0.000 0.882 128 L CB -0.175 41.936 42.059 0.086 0.000 1.133 128 L HN 0.002 nan 8.230 nan 0.000 0.483 129 N N 3.409 122.138 118.700 0.048 0.000 2.294 129 N HA -0.070 4.666 4.740 -0.006 0.000 0.248 129 N C 0.081 175.635 175.510 0.073 0.000 1.242 129 N CA 0.445 53.526 53.050 0.051 0.000 0.848 129 N CB -0.028 38.478 38.487 0.033 0.000 1.084 129 N HN 0.492 nan 8.380 nan 0.000 0.457 130 D N 0.144 120.587 120.400 0.072 0.000 2.751 130 D HA -0.286 4.350 4.640 -0.006 0.000 0.233 130 D C 0.731 177.080 176.300 0.083 0.000 1.149 130 D CA 0.448 54.486 54.000 0.064 0.000 0.682 130 D CB -1.401 39.422 40.800 0.038 0.000 1.068 130 D HN 0.678 nan 8.370 nan 0.000 0.429 131 Y N 0.966 121.263 120.300 -0.005 0.000 2.097 131 Y HA -0.249 4.297 4.550 -0.006 0.000 0.282 131 Y C 2.263 178.143 175.900 -0.033 0.000 1.152 131 Y CA 2.237 60.323 58.100 -0.023 0.000 1.136 131 Y CB -0.148 38.295 38.460 -0.029 0.000 0.975 131 Y HN 0.067 nan 8.280 nan 0.000 0.498 132 R N 0.212 120.460 120.500 -0.420 0.000 2.075 132 R HA -0.169 4.168 4.340 -0.006 0.000 0.232 132 R C 2.369 178.614 176.300 -0.092 0.000 1.126 132 R CA 1.531 57.370 56.100 -0.436 0.000 0.963 132 R CB -0.552 29.685 30.300 -0.105 0.000 0.858 132 R HN 0.553 nan 8.270 nan 0.000 0.435 133 E N 1.024 121.227 120.200 0.005 0.000 2.070 133 E HA -0.238 4.108 4.350 -0.006 0.000 0.197 133 E C 1.595 178.206 176.600 0.019 0.000 1.004 133 E CA 1.460 57.891 56.400 0.052 0.000 0.805 133 E CB 0.039 29.756 29.700 0.029 0.000 0.744 133 E HN 0.239 nan 8.360 nan 0.000 0.451 134 N N 0.063 118.744 118.700 -0.032 0.000 2.084 134 N HA -0.133 4.603 4.740 -0.006 0.000 0.190 134 N C 1.945 177.404 175.510 -0.085 0.000 1.030 134 N CA 1.387 54.416 53.050 -0.035 0.000 0.849 134 N CB -0.334 38.148 38.487 -0.008 0.000 1.012 134 N HN 0.087 nan 8.380 nan 0.000 0.423 135 V N 0.620 120.406 119.914 -0.213 0.000 2.358 135 V HA -0.165 3.951 4.120 -0.006 0.000 0.246 135 V C 1.863 177.772 176.094 -0.310 0.000 1.047 135 V CA 1.315 63.425 62.300 -0.316 0.000 1.035 135 V CB -0.736 30.759 31.823 -0.547 0.000 0.658 135 V HN 0.157 nan 8.190 nan 0.000 0.452 136 F N 0.222 120.086 119.950 -0.143 0.000 2.234 136 F HA -0.104 4.420 4.527 -0.006 0.000 0.299 136 F C 2.413 178.168 175.800 -0.077 0.000 1.087 136 F CA 1.363 59.298 58.000 -0.108 0.000 1.340 136 F CB -0.271 38.660 39.000 -0.114 0.000 1.031 136 F HN 0.025 nan 8.300 nan 0.000 0.500 137 K N 0.050 120.501 120.400 0.086 0.000 2.026 137 K HA -0.190 4.126 4.320 -0.006 0.000 0.208 137 K C 1.963 178.572 176.600 0.015 0.000 1.048 137 K CA 1.302 57.613 56.287 0.039 0.000 0.929 137 K CB -0.450 32.061 32.500 0.018 0.000 0.713 137 K HN 0.161 nan 8.250 nan 0.000 0.439 138 L N 0.675 121.892 121.223 -0.011 0.000 2.072 138 L HA -0.036 4.300 4.340 -0.006 0.000 0.205 138 L C 0.490 177.347 176.870 -0.021 0.000 1.079 138 L CA 1.547 56.374 54.840 -0.022 0.000 0.752 138 L CB 0.167 42.202 42.059 -0.041 0.000 0.906 138 L HN 0.032 nan 8.230 nan 0.000 0.436 139 L N 1.030 122.236 121.223 -0.029 0.000 2.502 139 L HA 0.326 4.662 4.340 -0.006 0.000 0.247 139 L C -1.644 175.244 176.870 0.029 0.000 1.180 139 L CA -1.102 53.726 54.840 -0.020 0.000 0.956 139 L CB 0.703 42.725 42.059 -0.062 0.000 1.282 139 L HN -0.043 nan 8.230 nan 0.000 0.470 140 P HA -0.193 nan 4.420 nan 0.000 0.228 140 P C 1.098 178.426 177.300 0.047 0.000 1.151 140 P CA 0.945 64.077 63.100 0.054 0.000 0.770 140 P CB 0.314 32.029 31.700 0.025 0.000 0.786 141 Q N -0.267 119.553 119.800 0.034 0.000 2.389 141 Q HA 0.019 4.355 4.340 -0.006 0.000 0.204 141 Q C 0.883 176.905 176.000 0.037 0.000 0.944 141 Q CA 0.248 56.066 55.803 0.025 0.000 0.908 141 Q CB -0.821 27.924 28.738 0.012 0.000 1.002 141 Q HN 0.295 nan 8.270 nan 0.000 0.493 142 L N 2.012 123.275 121.223 0.068 0.000 2.456 142 L HA 0.016 4.352 4.340 -0.006 0.000 0.272 142 L C 0.873 177.830 176.870 0.145 0.000 1.189 142 L CA 0.389 55.289 54.840 0.100 0.000 0.846 142 L CB 0.827 42.941 42.059 0.091 0.000 1.111 142 L HN 0.162 nan 8.230 nan 0.000 0.475 143 T N 1.105 115.714 114.554 0.092 0.000 3.045 143 T HA 0.096 4.443 4.350 -0.006 0.000 0.239 143 T C -0.356 174.256 174.700 -0.147 0.000 1.008 143 T CA 0.565 62.623 62.100 -0.069 0.000 1.143 143 T CB 0.070 68.872 68.868 -0.109 0.000 0.894 143 T HN 0.254 nan 8.240 nan 0.000 0.451 144 Y N 1.066 121.458 120.300 0.155 0.000 2.335 144 Y HA 0.653 5.200 4.550 -0.006 0.000 0.338 144 Y C -0.628 175.349 175.900 0.128 0.000 0.977 144 Y CA -1.468 56.730 58.100 0.164 0.000 1.114 144 Y CB 1.342 39.848 38.460 0.076 0.000 1.182 144 Y HN 0.018 nan 8.280 nan 0.000 0.463 145 L N 4.309 125.705 121.223 0.288 0.000 2.356 145 L HA 0.519 4.855 4.340 -0.006 0.000 0.277 145 L C -0.457 176.476 176.870 0.106 0.000 0.996 145 L CA -0.541 54.308 54.840 0.015 0.000 0.822 145 L CB 1.202 43.031 42.059 -0.383 0.000 1.256 145 L HN 0.705 nan 8.230 nan 0.000 0.413 146 D N 4.566 124.935 120.400 -0.052 0.000 2.701 146 D HA -0.199 4.438 4.640 -0.006 0.000 0.235 146 D C 1.111 177.638 176.300 0.379 0.000 1.155 146 D CA 1.625 55.528 54.000 -0.162 0.000 0.649 146 D CB -1.073 39.633 40.800 -0.157 0.000 1.050 146 D HN 1.271 nan 8.370 nan 0.000 0.425 147 G N -1.616 107.393 108.800 0.348 0.000 2.225 147 G HA2 -0.353 3.604 3.960 -0.006 0.000 0.254 147 G HA3 -0.353 3.604 3.960 -0.006 0.000 0.254 147 G C 0.059 175.110 174.900 0.252 0.000 0.988 147 G CA 0.324 45.611 45.100 0.312 0.000 0.625 147 G HN 0.471 nan 8.290 nan 0.000 0.527 148 Y N 0.587 121.094 120.300 0.346 0.000 2.393 148 Y HA 0.630 5.176 4.550 -0.007 0.000 0.341 148 Y C 0.412 176.451 175.900 0.232 0.000 0.988 148 Y CA -0.212 58.073 58.100 0.308 0.000 1.078 148 Y CB 2.293 40.875 38.460 0.204 0.000 1.203 148 Y HN 0.255 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.512 120.400 0.186 0.000 6.856 149 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 149 D CA 0.000 53.918 54.000 -0.137 0.000 0.868 149 D CB 0.000 40.608 40.800 -0.319 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683