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_E 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 1.473 121.675 120.200 0.003 0.000 2.191 2 E HA 0.352 4.702 4.350 -0.000 0.000 0.274 2 E C 0.304 176.904 176.600 0.001 0.000 0.948 2 E CA -0.445 55.955 56.400 -0.000 0.000 0.802 2 E CB 2.585 32.285 29.700 -0.000 0.000 1.137 2 E HN 0.775 nan 8.360 nan 0.000 0.397 3 M N 2.550 122.147 119.600 -0.005 0.000 2.149 3 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 3 M C 1.633 177.935 176.300 0.003 0.000 1.064 3 M CA 2.330 57.624 55.300 -0.009 0.000 1.102 3 M CB -0.178 32.408 32.600 -0.022 0.000 1.369 3 M HN 0.706 nan 8.290 nan 0.000 0.408 4 G N 0.113 108.919 108.800 0.009 0.000 2.402 4 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 4 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 4 G C 1.671 176.601 174.900 0.049 0.000 1.162 4 G CA 0.448 45.563 45.100 0.027 0.000 0.777 4 G HN 0.361 nan 8.290 nan 0.000 0.539 5 R N 0.559 121.080 120.500 0.034 0.000 2.092 5 R HA -0.013 4.327 4.340 -0.000 0.000 0.231 5 R C 2.569 178.916 176.300 0.078 0.000 1.119 5 R CA 1.257 57.388 56.100 0.051 0.000 0.970 5 R CB -0.283 30.032 30.300 0.024 0.000 0.864 5 R HN 0.298 nan 8.270 nan 0.000 0.440 6 R N 0.873 121.401 120.500 0.048 0.000 2.081 6 R HA -0.011 4.329 4.340 -0.000 0.000 0.235 6 R C 2.212 178.542 176.300 0.049 0.000 1.131 6 R CA 1.383 57.505 56.100 0.037 0.000 0.960 6 R CB -0.708 29.598 30.300 0.010 0.000 0.856 6 R HN 0.256 nan 8.270 nan 0.000 0.436 7 I N -0.100 120.506 120.570 0.060 0.000 2.163 7 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 7 I C 2.509 178.712 176.117 0.142 0.000 1.085 7 I CA 1.779 63.132 61.300 0.089 0.000 1.347 7 I CB -0.512 37.546 38.000 0.097 0.000 1.044 7 I HN 0.393 nan 8.210 nan 0.000 0.408 8 H N 0.966 120.070 119.070 0.056 0.000 2.353 8 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 8 H C 2.394 177.743 175.328 0.035 0.000 1.090 8 H CA 1.587 57.663 56.048 0.048 0.000 1.327 8 H CB 0.109 29.890 29.762 0.033 0.000 1.383 8 H HN 0.268 nan 8.280 nan 0.000 0.508 9 L N 0.651 121.926 121.223 0.086 0.000 1.994 9 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 9 L C 2.674 179.539 176.870 -0.008 0.000 1.071 9 L CA 1.186 56.041 54.840 0.025 0.000 0.745 9 L CB -0.343 41.742 42.059 0.043 0.000 0.892 9 L HN 0.274 nan 8.230 nan 0.000 0.431 10 E N -0.110 120.096 120.200 0.011 0.000 2.153 10 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 10 E C 2.142 178.745 176.600 0.005 0.000 0.988 10 E CA 0.929 57.335 56.400 0.009 0.000 0.811 10 E CB -0.193 29.516 29.700 0.014 0.000 0.746 10 E HN 0.271 nan 8.360 nan 0.000 0.466 11 L N 0.567 121.786 121.223 -0.008 0.000 2.265 11 L HA -0.051 4.289 4.340 -0.000 0.000 0.215 11 L C 0.646 177.474 176.870 -0.070 0.000 1.117 11 L CA 0.889 55.712 54.840 -0.027 0.000 0.782 11 L CB -0.623 41.403 42.059 -0.054 0.000 0.914 11 L HN 0.076 nan 8.230 nan 0.000 0.441 12 R N 0.739 121.185 120.500 -0.090 0.000 3.301 12 R HA -0.277 4.063 4.340 -0.000 0.000 0.249 12 R C 0.248 176.496 176.300 -0.087 0.000 0.964 12 R CA 0.592 56.647 56.100 -0.076 0.000 0.653 12 R CB -1.746 28.532 30.300 -0.037 0.000 1.043 12 R HN 0.457 nan 8.270 nan 0.000 0.454 13 N N -2.080 116.536 118.700 -0.141 0.000 2.828 13 N HA -0.195 4.545 4.740 -0.000 0.000 0.248 13 N C -0.440 175.019 175.510 -0.084 0.000 1.044 13 N CA 1.792 54.774 53.050 -0.113 0.000 0.851 13 N CB -0.540 37.907 38.487 -0.067 0.000 1.136 13 N HN 0.473 nan 8.380 nan 0.000 0.572 14 R N 0.737 121.187 120.500 -0.083 0.000 2.459 14 R HA 0.382 4.722 4.340 -0.000 0.000 0.281 14 R C 0.365 176.609 176.300 -0.095 0.000 1.050 14 R CA -0.129 55.930 56.100 -0.069 0.000 1.055 14 R CB 0.572 30.843 30.300 -0.049 0.000 1.045 14 R HN -0.035 nan 8.270 nan 0.000 0.495 15 T N 3.925 118.422 114.554 -0.095 0.000 2.919 15 T HA 0.042 4.392 4.350 -0.000 0.000 0.302 15 T C -1.635 172.936 174.700 -0.215 0.000 1.031 15 T CA -1.218 60.803 62.100 -0.132 0.000 1.127 15 T CB 0.884 69.688 68.868 -0.106 0.000 0.952 15 T HN 0.386 nan 8.240 nan 0.000 0.540 16 P HA -0.185 nan 4.420 nan 0.000 0.217 16 P C 1.707 178.704 177.300 -0.504 0.000 1.151 16 P CA 1.207 63.838 63.100 -0.782 0.000 0.849 16 P CB -0.068 30.904 31.700 -1.213 0.000 0.787 17 S N -2.237 113.291 115.700 -0.287 0.000 2.547 17 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 17 S C 1.369 175.924 174.600 -0.075 0.000 0.980 17 S CA 0.909 59.023 58.200 -0.143 0.000 0.941 17 S CB -0.780 62.361 63.200 -0.097 0.000 0.763 17 S HN 0.088 nan 8.310 nan 0.000 0.532 18 D N 0.850 121.202 120.400 -0.081 0.000 2.349 18 D HA 0.239 4.879 4.640 -0.000 0.000 0.214 18 D C -0.236 176.062 176.300 -0.003 0.000 1.063 18 D CA 0.170 54.149 54.000 -0.035 0.000 0.847 18 D CB 0.867 41.644 40.800 -0.038 0.000 0.933 18 D HN 0.272 nan 8.370 nan 0.000 0.513 19 V N 1.411 121.333 119.914 0.014 0.000 2.427 19 V HA 0.204 4.324 4.120 -0.000 0.000 0.286 19 V C 1.158 177.320 176.094 0.112 0.000 1.034 19 V CA -0.354 61.992 62.300 0.076 0.000 0.893 19 V CB 2.316 34.217 31.823 0.130 0.000 0.982 19 V HN -0.135 nan 8.190 nan 0.000 0.452 20 K N 2.319 122.778 120.400 0.098 0.000 2.367 20 K HA 0.328 4.648 4.320 -0.000 0.000 0.195 20 K C -0.044 176.637 176.600 0.134 0.000 1.060 20 K CA 0.170 56.520 56.287 0.106 0.000 1.022 20 K CB 0.986 33.535 32.500 0.081 0.000 0.894 20 K HN 0.678 nan 8.250 nan 0.000 0.540 21 E N 1.157 121.434 120.200 0.128 0.000 2.275 21 E HA 0.385 4.735 4.350 -0.000 0.000 0.270 21 E C -1.517 175.106 176.600 0.038 0.000 0.882 21 E CA -0.427 56.059 56.400 0.143 0.000 0.758 21 E CB 2.617 32.464 29.700 0.244 0.000 1.195 21 E HN -0.082 nan 8.360 nan 0.000 0.419 22 L N 3.300 124.455 121.223 -0.114 0.000 2.441 22 L HA 0.463 4.803 4.340 -0.000 0.000 0.270 22 L C -1.425 175.279 176.870 -0.275 0.000 0.973 22 L CA -0.868 53.885 54.840 -0.146 0.000 0.842 22 L CB 1.891 43.852 42.059 -0.162 0.000 1.239 22 L HN 0.359 nan 8.230 nan 0.000 0.406 23 V N 6.248 126.060 119.914 -0.171 0.000 2.357 23 V HA 0.329 4.449 4.120 -0.000 0.000 0.284 23 V C 0.547 176.578 176.094 -0.105 0.000 1.018 23 V CA -0.186 62.013 62.300 -0.168 0.000 0.841 23 V CB 1.772 33.550 31.823 -0.075 0.000 0.991 23 V HN 0.664 nan 8.190 nan 0.000 0.437 24 L N 2.380 123.532 121.223 -0.117 0.000 2.959 24 L HA 0.358 4.698 4.340 -0.000 0.000 0.259 24 L C 0.074 176.911 176.870 -0.057 0.000 1.185 24 L CA -0.415 54.378 54.840 -0.079 0.000 0.998 24 L CB 0.272 42.274 42.059 -0.095 0.000 1.337 24 L HN 0.529 nan 8.230 nan 0.000 0.555 25 D N 1.548 121.917 120.400 -0.051 0.000 2.629 25 D HA -0.081 4.559 4.640 -0.000 0.000 0.228 25 D C 0.720 177.008 176.300 -0.020 0.000 1.127 25 D CA 0.873 54.854 54.000 -0.030 0.000 0.855 25 D CB 0.219 41.010 40.800 -0.016 0.000 1.180 25 D HN 0.213 nan 8.370 nan 0.000 0.484 26 N N -1.317 117.374 118.700 -0.016 0.000 2.936 26 N HA -0.230 4.510 4.740 -0.000 0.000 0.236 26 N C -0.160 175.344 175.510 -0.011 0.000 0.930 26 N CA 1.086 54.130 53.050 -0.010 0.000 0.966 26 N CB -0.829 37.654 38.487 -0.006 0.000 1.090 26 N HN 0.507 nan 8.380 nan 0.000 0.592 27 S N 0.362 116.053 115.700 -0.015 0.000 2.634 27 S HA 0.267 4.737 4.470 -0.000 0.000 0.261 27 S C 0.344 174.936 174.600 -0.013 0.000 1.271 27 S CA -0.643 57.549 58.200 -0.013 0.000 0.985 27 S CB 1.678 64.868 63.200 -0.016 0.000 0.968 27 S HN 0.293 nan 8.310 nan 0.000 0.568 28 R N 1.499 121.993 120.500 -0.011 0.000 2.246 28 R HA 0.286 4.626 4.340 -0.000 0.000 0.332 28 R C 0.017 176.309 176.300 -0.012 0.000 0.974 28 R CA -0.237 55.856 56.100 -0.010 0.000 0.837 28 R CB 0.795 31.090 30.300 -0.007 0.000 1.145 28 R HN 0.936 nan 8.270 nan 0.000 0.467 29 S N 3.048 118.739 115.700 -0.015 0.000 2.589 29 S HA -0.020 4.450 4.470 -0.000 0.000 0.265 29 S C 0.364 174.956 174.600 -0.012 0.000 1.342 29 S CA -0.501 57.689 58.200 -0.017 0.000 1.005 29 S CB 0.632 63.821 63.200 -0.019 0.000 0.909 29 S HN 0.686 nan 8.310 nan 0.000 0.555 30 N N 1.193 119.886 118.700 -0.012 0.000 2.498 30 N HA 0.056 4.796 4.740 -0.000 0.000 0.277 30 N C -0.305 175.200 175.510 -0.008 0.000 1.208 30 N CA 0.188 53.233 53.050 -0.009 0.000 1.029 30 N CB -0.858 37.624 38.487 -0.008 0.000 1.403 30 N HN 0.778 nan 8.380 nan 0.000 0.500 31 E N 2.221 122.417 120.200 -0.007 0.000 2.238 31 E HA -0.280 4.070 4.350 -0.000 0.000 0.219 31 E C 0.677 177.273 176.600 -0.007 0.000 1.275 31 E CA 0.617 57.013 56.400 -0.006 0.000 0.714 31 E CB -1.351 28.346 29.700 -0.005 0.000 1.154 31 E HN 0.983 nan 8.360 nan 0.000 0.363 32 G N -0.492 108.303 108.800 -0.008 0.000 2.175 32 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 32 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 32 G C 0.116 175.010 174.900 -0.011 0.000 0.982 32 G CA 0.548 45.643 45.100 -0.009 0.000 0.641 32 G HN 0.197 nan 8.290 nan 0.000 0.527 33 K N -0.095 120.298 120.400 -0.012 0.000 2.267 33 K HA 0.790 5.110 4.320 -0.000 0.000 0.246 33 K C 0.655 177.244 176.600 -0.019 0.000 0.954 33 K CA -0.774 55.505 56.287 -0.013 0.000 0.824 33 K CB 1.140 33.634 32.500 -0.010 0.000 1.167 33 K HN 0.165 nan 8.250 nan 0.000 0.431 34 L N 1.666 122.874 121.223 -0.024 0.000 2.461 34 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 34 L C 0.286 177.141 176.870 -0.026 0.000 1.197 34 L CA 0.322 55.142 54.840 -0.035 0.000 0.836 34 L CB 0.473 42.503 42.059 -0.047 0.000 1.105 34 L HN 0.571 nan 8.230 nan 0.000 0.477 35 E N 0.924 121.107 120.200 -0.029 0.000 2.290 35 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 35 E C 0.290 176.885 176.600 -0.009 0.000 0.889 35 E CA 0.107 56.498 56.400 -0.013 0.000 0.760 35 E CB 1.719 31.413 29.700 -0.010 0.000 1.206 35 E HN 0.727 nan 8.360 nan 0.000 0.419 36 G N 3.686 112.495 108.800 0.014 0.000 2.159 36 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 36 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 36 G C -0.039 174.903 174.900 0.069 0.000 0.977 36 G CA 0.271 45.402 45.100 0.051 0.000 0.652 36 G HN 0.442 nan 8.290 nan 0.000 0.531 37 L N 2.245 123.464 121.223 -0.007 0.000 2.257 37 L HA 0.540 4.880 4.340 -0.000 0.000 0.290 37 L C 0.930 177.834 176.870 0.057 0.000 1.044 37 L CA 0.069 54.864 54.840 -0.076 0.000 0.810 37 L CB 1.203 43.148 42.059 -0.191 0.000 1.193 37 L HN 0.379 nan 8.230 nan 0.000 0.425 38 T N -2.581 112.109 114.554 0.227 0.000 2.910 38 T HA 0.214 4.564 4.350 -0.000 0.000 0.287 38 T C 0.505 175.343 174.700 0.229 0.000 1.050 38 T CA -0.746 61.469 62.100 0.192 0.000 1.011 38 T CB 1.688 70.656 68.868 0.167 0.000 1.195 38 T HN 0.565 nan 8.240 nan 0.000 0.540 39 D N -0.820 119.661 120.400 0.135 0.000 2.352 39 D HA -0.040 4.600 4.640 -0.000 0.000 0.232 39 D C 1.099 177.462 176.300 0.104 0.000 1.055 39 D CA 0.315 54.385 54.000 0.116 0.000 0.891 39 D CB -0.244 40.596 40.800 0.067 0.000 0.897 39 D HN 0.723 nan 8.370 nan 0.000 0.529 40 E N -0.813 119.446 120.200 0.098 0.000 2.268 40 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 40 E C 0.108 176.657 176.600 -0.084 0.000 0.995 40 E CA 0.333 56.717 56.400 -0.026 0.000 0.836 40 E CB -0.150 29.479 29.700 -0.119 0.000 0.763 40 E HN 0.311 nan 8.360 nan 0.000 0.491 41 F N 1.806 121.759 119.950 0.005 0.000 2.662 41 F HA 0.042 4.569 4.527 0.000 0.000 0.365 41 F C 1.138 176.943 175.800 0.007 0.000 1.222 41 F CA 0.136 58.139 58.000 0.004 0.000 1.315 41 F CB -0.207 38.793 39.000 -0.000 0.000 1.711 41 F HN 0.075 nan 8.300 nan 0.000 0.651 42 E N -1.044 119.213 120.200 0.095 0.000 2.478 42 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 42 E C 0.886 177.525 176.600 0.066 0.000 1.045 42 E CA 0.525 56.968 56.400 0.072 0.000 0.868 42 E CB -0.014 29.707 29.700 0.035 0.000 0.885 42 E HN 0.570 nan 8.360 nan 0.000 0.505 43 E N 0.468 120.712 120.200 0.073 0.000 2.526 43 E HA 0.123 4.473 4.350 -0.000 0.000 0.208 43 E C -0.415 176.240 176.600 0.092 0.000 0.997 43 E CA -0.423 56.016 56.400 0.066 0.000 0.961 43 E CB 0.594 30.320 29.700 0.044 0.000 1.030 43 E HN 0.115 nan 8.360 nan 0.000 0.483 44 L N 1.803 123.102 121.223 0.128 0.000 2.418 44 L HA 0.024 4.364 4.340 -0.000 0.000 0.274 44 L C 0.692 177.623 176.870 0.101 0.000 1.135 44 L CA 0.926 55.845 54.840 0.133 0.000 0.870 44 L CB 0.416 42.571 42.059 0.159 0.000 1.154 44 L HN -0.006 nan 8.230 nan 0.000 0.462 45 E N 4.356 124.625 120.200 0.115 0.000 2.434 45 E HA 0.079 4.429 4.350 -0.000 0.000 0.207 45 E C -0.786 175.932 176.600 0.196 0.000 0.929 45 E CA 0.094 56.569 56.400 0.125 0.000 1.001 45 E CB 0.774 30.538 29.700 0.107 0.000 1.016 45 E HN 0.414 nan 8.360 nan 0.000 0.502 46 F N 1.888 121.842 119.950 0.007 0.000 2.579 46 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 46 F C -1.773 174.019 175.800 -0.013 0.000 1.162 46 F CA -1.613 56.383 58.000 -0.007 0.000 0.946 46 F CB 1.353 40.343 39.000 -0.016 0.000 1.211 46 F HN -0.217 nan 8.300 nan 0.000 0.447 47 L N 5.386 126.370 121.223 -0.398 0.000 2.381 47 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 47 L C -1.179 175.358 176.870 -0.555 0.000 0.988 47 L CA -0.092 54.454 54.840 -0.491 0.000 0.824 47 L CB 1.900 43.808 42.059 -0.252 0.000 1.263 47 L HN 0.572 nan 8.230 nan 0.000 0.410 48 S N 2.237 117.570 115.700 -0.612 0.000 2.498 48 S HA 0.654 5.124 4.470 -0.000 0.000 0.317 48 S C -0.159 174.317 174.600 -0.207 0.000 1.090 48 S CA 0.011 57.995 58.200 -0.360 0.000 1.089 48 S CB 0.629 63.615 63.200 -0.356 0.000 0.997 48 S HN 0.789 nan 8.310 nan 0.000 0.470 49 T N 3.288 117.769 114.554 -0.123 0.000 3.514 49 T HA 0.442 4.792 4.350 -0.000 0.000 0.259 49 T C -0.011 174.662 174.700 -0.044 0.000 1.466 49 T CA -0.463 61.586 62.100 -0.085 0.000 1.562 49 T CB -0.834 67.984 68.868 -0.083 0.000 0.924 49 T HN 0.523 nan 8.240 nan 0.000 0.678 50 I N 2.704 123.255 120.570 -0.032 0.000 2.496 50 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 50 I C 1.220 177.331 176.117 -0.009 0.000 1.080 50 I CA -0.145 61.151 61.300 -0.008 0.000 1.404 50 I CB 0.364 38.368 38.000 0.008 0.000 1.403 50 I HN 0.710 nan 8.210 nan 0.000 0.539 51 N N 4.341 123.039 118.700 -0.004 0.000 2.714 51 N HA -0.155 4.585 4.740 -0.000 0.000 0.253 51 N C 0.457 175.962 175.510 -0.009 0.000 1.024 51 N CA 0.527 53.575 53.050 -0.004 0.000 0.726 51 N CB -0.039 38.447 38.487 -0.002 0.000 0.908 51 N HN 0.602 nan 8.380 nan 0.000 0.542 52 V N -2.153 117.753 119.914 -0.013 0.000 3.542 52 V HA 0.452 4.572 4.120 -0.000 0.000 0.296 52 V C 1.498 177.584 176.094 -0.013 0.000 1.364 52 V CA 0.932 63.222 62.300 -0.016 0.000 1.118 52 V CB 0.311 32.119 31.823 -0.026 0.000 0.972 52 V HN 0.520 nan 8.190 nan 0.000 0.430 53 G N 0.982 109.777 108.800 -0.009 0.000 2.221 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.265 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.265 53 G C -0.061 174.834 174.900 -0.008 0.000 1.041 53 G CA 0.478 45.573 45.100 -0.007 0.000 0.807 53 G HN 0.576 nan 8.290 nan 0.000 0.502 54 L N -0.457 120.760 121.223 -0.010 0.000 2.456 54 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 54 L C 1.543 178.409 176.870 -0.007 0.000 1.189 54 L CA 1.121 55.955 54.840 -0.011 0.000 0.846 54 L CB 1.026 43.077 42.059 -0.013 0.000 1.111 54 L HN 0.259 nan 8.230 nan 0.000 0.475 55 T N -0.022 114.527 114.554 -0.007 0.000 2.954 55 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 55 T C 0.057 174.754 174.700 -0.005 0.000 0.983 55 T CA 0.075 62.172 62.100 -0.005 0.000 0.941 55 T CB 0.394 69.259 68.868 -0.005 0.000 1.141 55 T HN 0.546 nan 8.240 nan 0.000 0.500 56 S N 0.680 116.376 115.700 -0.007 0.000 2.542 56 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 56 S C -0.657 173.938 174.600 -0.009 0.000 1.148 56 S CA -0.805 57.391 58.200 -0.006 0.000 0.886 56 S CB 0.890 64.086 63.200 -0.006 0.000 1.109 56 S HN 0.360 nan 8.310 nan 0.000 0.458 57 I N 1.781 122.346 120.570 -0.008 0.000 3.927 57 I HA 0.515 4.685 4.170 -0.000 0.000 0.332 57 I C 1.407 177.518 176.117 -0.008 0.000 1.485 57 I CA -0.256 61.037 61.300 -0.011 0.000 1.131 57 I CB 0.078 38.072 38.000 -0.010 0.000 1.092 57 I HN 0.512 nan 8.210 nan 0.000 0.410 58 A N 2.955 125.771 122.820 -0.006 0.000 2.070 58 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 58 A C 1.559 179.142 177.584 -0.003 0.000 1.159 58 A CA 1.782 53.818 52.037 -0.003 0.000 0.656 58 A CB -0.666 18.332 19.000 -0.002 0.000 0.800 58 A HN 0.750 nan 8.150 nan 0.000 0.453 59 N N -0.225 118.471 118.700 -0.006 0.000 2.453 59 N HA 0.238 4.978 4.740 -0.000 0.000 0.270 59 N C -0.518 174.987 175.510 -0.009 0.000 1.195 59 N CA -0.441 52.607 53.050 -0.005 0.000 0.902 59 N CB -0.344 38.141 38.487 -0.004 0.000 1.186 59 N HN 0.229 nan 8.380 nan 0.000 0.510 60 L N 2.198 123.415 121.223 -0.010 0.000 2.410 60 L HA 0.367 4.707 4.340 -0.000 0.000 0.273 60 L C -2.079 174.789 176.870 -0.003 0.000 1.152 60 L CA -1.402 53.428 54.840 -0.015 0.000 0.855 60 L CB 0.338 42.388 42.059 -0.015 0.000 1.129 60 L HN 0.165 nan 8.230 nan 0.000 0.463 61 P HA 0.055 nan 4.420 nan 0.000 0.276 61 P C -1.209 176.106 177.300 0.025 0.000 1.261 61 P CA -0.702 62.410 63.100 0.020 0.000 0.800 61 P CB 0.533 32.257 31.700 0.039 0.000 1.066 62 K N 1.567 121.988 120.400 0.034 0.000 2.419 62 K HA 0.134 4.454 4.320 -0.000 0.000 0.282 62 K C -0.617 176.012 176.600 0.048 0.000 1.056 62 K CA 0.171 56.479 56.287 0.036 0.000 1.035 62 K CB -0.518 32.003 32.500 0.035 0.000 0.921 62 K HN 0.436 nan 8.250 nan 0.000 0.472 63 L N 5.049 126.298 121.223 0.042 0.000 2.470 63 L HA 0.146 4.486 4.340 -0.000 0.000 0.253 63 L C 0.604 177.503 176.870 0.048 0.000 1.163 63 L CA -0.515 54.356 54.840 0.052 0.000 0.932 63 L CB 0.839 42.919 42.059 0.036 0.000 1.213 63 L HN 0.585 nan 8.230 nan 0.000 0.485 64 N N 0.999 119.728 118.700 0.048 0.000 2.381 64 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 64 N C 1.246 176.784 175.510 0.046 0.000 1.025 64 N CA 1.321 54.396 53.050 0.042 0.000 0.888 64 N CB 0.284 38.794 38.487 0.037 0.000 0.965 64 N HN 0.368 nan 8.380 nan 0.000 0.438 65 K N -0.649 119.783 120.400 0.053 0.000 2.358 65 K HA 0.172 4.492 4.320 -0.000 0.000 0.197 65 K C -0.527 176.112 176.600 0.065 0.000 1.025 65 K CA -0.359 55.962 56.287 0.056 0.000 1.104 65 K CB 0.460 32.993 32.500 0.056 0.000 0.855 65 K HN 0.050 nan 8.250 nan 0.000 0.531 66 L N 1.408 122.670 121.223 0.064 0.000 2.477 66 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 66 L C 0.660 177.579 176.870 0.082 0.000 1.157 66 L CA 0.940 55.822 54.840 0.071 0.000 0.889 66 L CB 0.593 42.684 42.059 0.053 0.000 1.158 66 L HN -0.050 nan 8.230 nan 0.000 0.473 67 K N 2.732 123.194 120.400 0.104 0.000 2.367 67 K HA 0.207 4.527 4.320 -0.000 0.000 0.198 67 K C -0.104 176.591 176.600 0.159 0.000 1.132 67 K CA 0.095 56.453 56.287 0.118 0.000 0.941 67 K CB 0.484 33.044 32.500 0.099 0.000 1.052 67 K HN 0.451 nan 8.250 nan 0.000 0.507 68 K N 1.565 122.072 120.400 0.178 0.000 2.413 68 K HA 0.336 4.656 4.320 -0.000 0.000 0.257 68 K C -1.699 175.049 176.600 0.247 0.000 0.946 68 K CA -0.420 56.006 56.287 0.231 0.000 0.823 68 K CB 1.207 33.825 32.500 0.197 0.000 1.109 68 K HN -0.049 nan 8.250 nan 0.000 0.427 69 L N 4.025 125.357 121.223 0.181 0.000 2.342 69 L HA 0.377 4.717 4.340 -0.000 0.000 0.276 69 L C -0.839 176.097 176.870 0.110 0.000 0.997 69 L CA -0.519 54.381 54.840 0.101 0.000 0.838 69 L CB 1.525 43.620 42.059 0.059 0.000 1.224 69 L HN 0.699 nan 8.230 nan 0.000 0.416 70 E N 6.133 126.383 120.200 0.082 0.000 2.055 70 E HA 0.243 4.593 4.350 -0.000 0.000 0.274 70 E C -0.081 176.537 176.600 0.030 0.000 0.949 70 E CA -0.207 56.248 56.400 0.091 0.000 0.775 70 E CB 1.524 31.303 29.700 0.133 0.000 1.097 70 E HN 0.645 nan 8.360 nan 0.000 0.404 71 L N 1.922 123.170 121.223 0.042 0.000 3.066 71 L HA 0.163 4.503 4.340 -0.000 0.000 0.265 71 L C 0.492 177.381 176.870 0.032 0.000 1.232 71 L CA -0.135 54.718 54.840 0.022 0.000 1.031 71 L CB 0.563 42.633 42.059 0.018 0.000 1.379 71 L HN 0.170 nan 8.230 nan 0.000 0.563 72 S N 0.721 116.450 115.700 0.048 0.000 2.558 72 S HA -0.049 4.421 4.470 -0.000 0.000 0.287 72 S C 0.294 174.914 174.600 0.033 0.000 1.321 72 S CA 0.124 58.356 58.200 0.053 0.000 1.048 72 S CB 0.165 63.401 63.200 0.059 0.000 0.844 72 S HN 0.451 nan 8.310 nan 0.000 0.512 73 D N 1.288 121.708 120.400 0.034 0.000 2.723 73 D HA -0.131 4.509 4.640 -0.000 0.000 0.236 73 D C -0.088 176.219 176.300 0.012 0.000 1.138 73 D CA 0.865 54.878 54.000 0.021 0.000 0.676 73 D CB -1.487 39.322 40.800 0.015 0.000 1.069 73 D HN 0.454 nan 8.370 nan 0.000 0.430 74 N N -0.435 118.273 118.700 0.012 0.000 3.100 74 N HA 0.513 5.253 4.740 -0.000 0.000 0.344 74 N C 0.431 175.945 175.510 0.006 0.000 1.413 74 N CA -0.636 52.417 53.050 0.006 0.000 0.752 74 N CB 0.776 39.264 38.487 0.002 0.000 1.519 74 N HN -0.067 nan 8.380 nan 0.000 0.620 75 R N 0.310 120.811 120.500 0.002 0.000 2.776 75 R HA 0.348 4.688 4.340 -0.000 0.000 0.391 75 R C -0.724 175.577 176.300 0.001 0.000 1.116 75 R CA -0.229 55.872 56.100 0.002 0.000 1.056 75 R CB 0.479 30.779 30.300 -0.000 0.000 1.369 75 R HN 0.156 nan 8.270 nan 0.000 0.590 76 V N 1.521 121.436 119.914 0.002 0.000 2.572 76 V HA 0.018 4.138 4.120 -0.000 0.000 0.291 76 V C 1.149 177.244 176.094 0.001 0.000 1.039 76 V CA 0.699 63.000 62.300 0.001 0.000 1.055 76 V CB 1.499 33.323 31.823 0.002 0.000 0.969 76 V HN 0.547 nan 8.190 nan 0.000 0.482 77 S N 1.979 117.679 115.700 -0.000 0.000 2.780 77 S HA 0.605 5.074 4.470 -0.000 0.000 0.248 77 S C 0.398 174.997 174.600 -0.001 0.000 1.036 77 S CA 0.224 58.424 58.200 -0.001 0.000 1.061 77 S CB 0.726 63.925 63.200 -0.002 0.000 1.037 77 S HN 1.380 nan 8.310 nan 0.000 0.584 78 G N -0.156 108.644 108.800 -0.000 0.000 2.336 78 G HA2 0.457 4.417 3.960 -0.000 0.000 0.286 78 G HA3 0.457 4.417 3.960 -0.000 0.000 0.286 78 G C 0.337 175.237 174.900 -0.000 0.000 1.269 78 G CA -0.002 45.098 45.100 -0.000 0.000 0.873 78 G HN 1.306 nan 8.290 nan 0.000 0.494 79 G N -0.941 107.859 108.800 -0.000 0.000 2.258 79 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.274 79 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.274 79 G C 1.117 176.018 174.900 0.001 0.000 1.021 79 G CA 0.962 46.062 45.100 0.000 0.000 0.798 79 G HN 1.197 nan 8.290 nan 0.000 0.507 80 L N 0.397 121.621 121.223 0.001 0.000 2.551 80 L HA 0.023 4.363 4.340 -0.000 0.000 0.228 80 L C 2.721 179.593 176.870 0.003 0.000 1.153 80 L CA 1.155 55.996 54.840 0.002 0.000 0.851 80 L CB -0.212 41.848 42.059 0.002 0.000 0.959 80 L HN 0.587 nan 8.230 nan 0.000 0.451 81 E N 0.277 120.478 120.200 0.002 0.000 2.338 81 E HA -0.137 4.212 4.350 -0.000 0.000 0.197 81 E C 1.937 178.540 176.600 0.005 0.000 1.007 81 E CA 0.981 57.383 56.400 0.003 0.000 0.849 81 E CB -0.388 29.313 29.700 0.003 0.000 0.774 81 E HN 0.352 nan 8.360 nan 0.000 0.506 82 V N 1.631 121.547 119.914 0.004 0.000 2.490 82 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 82 V C 2.522 178.620 176.094 0.007 0.000 1.061 82 V CA 1.254 63.557 62.300 0.005 0.000 1.064 82 V CB -0.509 31.316 31.823 0.002 0.000 0.670 82 V HN 0.229 nan 8.190 nan 0.000 0.461 83 L N 0.129 121.357 121.223 0.008 0.000 2.017 83 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 83 L C 2.721 179.600 176.870 0.014 0.000 1.073 83 L CA 1.632 56.479 54.840 0.011 0.000 0.745 83 L CB -0.838 41.229 42.059 0.013 0.000 0.894 83 L HN 0.347 nan 8.230 nan 0.000 0.432 84 A N -0.245 122.582 122.820 0.012 0.000 2.019 84 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 84 A C 2.146 179.738 177.584 0.013 0.000 1.164 84 A CA 1.573 53.618 52.037 0.012 0.000 0.644 84 A CB -0.336 18.670 19.000 0.010 0.000 0.805 84 A HN 0.476 nan 8.150 nan 0.000 0.449 85 E N -0.708 119.499 120.200 0.012 0.000 2.076 85 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 85 E C 1.685 178.294 176.600 0.015 0.000 0.979 85 E CA 0.935 57.343 56.400 0.012 0.000 0.807 85 E CB 0.039 29.745 29.700 0.010 0.000 0.761 85 E HN 0.332 nan 8.360 nan 0.000 0.454 86 K N -0.273 120.136 120.400 0.015 0.000 2.313 86 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 86 K C 0.837 177.449 176.600 0.021 0.000 1.061 86 K CA 0.468 56.766 56.287 0.017 0.000 0.980 86 K CB 0.993 33.500 32.500 0.012 0.000 0.888 86 K HN 0.209 nan 8.250 nan 0.000 0.502 87 C N 1.529 120.842 119.300 0.021 0.000 3.335 87 C HA 0.415 4.875 4.460 -0.000 0.000 0.217 87 C C -1.635 173.373 174.990 0.030 0.000 1.330 87 C CA -1.708 57.327 59.018 0.028 0.000 1.470 87 C CB 0.707 28.464 27.740 0.029 0.000 1.806 87 C HN 0.066 nan 8.230 nan 0.000 0.468 88 P HA -0.060 nan 4.420 nan 0.000 0.230 88 P C 0.707 178.025 177.300 0.031 0.000 1.158 88 P CA 1.315 64.431 63.100 0.026 0.000 0.769 88 P CB 0.163 31.877 31.700 0.023 0.000 0.807 89 N N -0.400 118.323 118.700 0.037 0.000 2.230 89 N HA 0.062 4.802 4.740 -0.000 0.000 0.202 89 N C 0.473 176.016 175.510 0.056 0.000 1.119 89 N CA -0.340 52.736 53.050 0.043 0.000 0.851 89 N CB 0.133 38.646 38.487 0.043 0.000 0.990 89 N HN 0.144 nan 8.380 nan 0.000 0.497 90 L N 2.109 123.366 121.223 0.057 0.000 2.578 90 L HA -0.054 4.286 4.340 -0.000 0.000 0.279 90 L C 1.612 178.527 176.870 0.075 0.000 1.227 90 L CA 0.952 55.836 54.840 0.073 0.000 0.900 90 L CB 0.625 42.721 42.059 0.061 0.000 1.144 90 L HN 0.164 nan 8.230 nan 0.000 0.496 91 T N -0.553 114.072 114.554 0.118 0.000 2.964 91 T HA 0.245 4.595 4.350 -0.000 0.000 0.249 91 T C 0.258 174.957 174.700 -0.003 0.000 1.000 91 T CA -0.021 62.134 62.100 0.091 0.000 0.992 91 T CB -0.072 68.898 68.868 0.169 0.000 1.087 91 T HN 0.549 nan 8.240 nan 0.000 0.489 92 H N 0.468 119.571 119.070 0.055 0.000 2.658 92 H HA 0.745 5.301 4.556 0.000 0.000 0.337 92 H C -1.523 173.847 175.328 0.070 0.000 1.009 92 H CA -0.854 55.230 56.048 0.060 0.000 1.231 92 H CB 1.745 31.536 29.762 0.049 0.000 1.508 92 H HN 0.154 nan 8.280 nan 0.000 0.517 93 L N 3.089 124.395 121.223 0.139 0.000 2.381 93 L HA 0.496 4.836 4.340 -0.000 0.000 0.274 93 L C -1.005 175.931 176.870 0.111 0.000 0.988 93 L CA -0.549 54.356 54.840 0.110 0.000 0.824 93 L CB 1.482 43.578 42.059 0.062 0.000 1.263 93 L HN 0.582 nan 8.230 nan 0.000 0.410 94 N N 4.937 123.709 118.700 0.119 0.000 2.479 94 N HA 0.373 5.113 4.740 -0.000 0.000 0.261 94 N C -0.583 174.985 175.510 0.097 0.000 0.979 94 N CA -0.207 52.919 53.050 0.126 0.000 0.930 94 N CB 1.022 39.602 38.487 0.154 0.000 1.172 94 N HN 0.779 nan 8.380 nan 0.000 0.499 95 L N 1.347 122.621 121.223 0.086 0.000 3.014 95 L HA 0.309 4.649 4.340 -0.000 0.000 0.263 95 L C 0.385 177.301 176.870 0.077 0.000 1.207 95 L CA -0.177 54.702 54.840 0.064 0.000 1.017 95 L CB 0.173 42.256 42.059 0.040 0.000 1.360 95 L HN 0.354 nan 8.230 nan 0.000 0.560 96 S N 0.509 116.285 115.700 0.127 0.000 2.561 96 S HA 0.150 4.620 4.470 -0.000 0.000 0.294 96 S C 1.346 176.006 174.600 0.100 0.000 1.294 96 S CA 0.979 59.277 58.200 0.163 0.000 1.055 96 S CB 0.511 63.860 63.200 0.248 0.000 0.819 96 S HN 0.697 nan 8.310 nan 0.000 0.503 97 G N 2.768 111.620 108.800 0.086 0.000 2.155 97 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.257 97 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.257 97 G C 0.090 175.008 174.900 0.031 0.000 0.983 97 G CA 0.057 45.188 45.100 0.052 0.000 0.676 97 G HN 0.664 nan 8.290 nan 0.000 0.528 98 N N -0.375 118.343 118.700 0.029 0.000 2.448 98 N HA 0.351 5.091 4.740 -0.000 0.000 0.274 98 N C 0.212 175.726 175.510 0.007 0.000 1.239 98 N CA -0.542 52.518 53.050 0.017 0.000 0.982 98 N CB 0.408 38.906 38.487 0.018 0.000 1.199 98 N HN -0.103 nan 8.380 nan 0.000 0.576 99 K N 1.670 122.072 120.400 0.003 0.000 3.165 99 K HA 0.280 4.600 4.320 -0.000 0.000 0.259 99 K C -0.373 176.224 176.600 -0.005 0.000 1.282 99 K CA -0.199 56.086 56.287 -0.003 0.000 1.259 99 K CB -0.522 31.976 32.500 -0.003 0.000 1.546 99 K HN 0.355 nan 8.250 nan 0.000 0.384 100 I N 1.926 122.492 120.570 -0.006 0.000 2.294 100 I HA 0.084 4.254 4.170 -0.000 0.000 0.295 100 I C 1.121 177.228 176.117 -0.017 0.000 1.098 100 I CA 0.117 61.413 61.300 -0.007 0.000 1.277 100 I CB 0.447 38.445 38.000 -0.003 0.000 1.434 100 I HN 0.098 nan 8.210 nan 0.000 0.498 101 K N 3.166 123.558 120.400 -0.013 0.000 2.354 101 K HA 0.069 4.389 4.320 -0.000 0.000 0.194 101 K C -0.252 176.339 176.600 -0.015 0.000 1.045 101 K CA 0.261 56.537 56.287 -0.018 0.000 1.026 101 K CB 0.509 33.001 32.500 -0.014 0.000 0.866 101 K HN 0.714 nan 8.250 nan 0.000 0.530 102 D N -1.922 118.475 120.400 -0.006 0.000 2.665 102 D HA 0.077 4.717 4.640 -0.000 0.000 0.287 102 D C 0.568 176.874 176.300 0.010 0.000 1.266 102 D CA -0.761 53.241 54.000 0.002 0.000 0.830 102 D CB 0.300 41.100 40.800 0.000 0.000 1.356 102 D HN -0.248 nan 8.370 nan 0.000 0.437 103 L N 0.085 121.316 121.223 0.014 0.000 2.093 103 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 103 L C 2.334 179.205 176.870 0.002 0.000 1.085 103 L CA 1.759 56.606 54.840 0.011 0.000 0.755 103 L CB -0.504 41.561 42.059 0.011 0.000 0.904 103 L HN 0.622 nan 8.230 nan 0.000 0.435 104 S N -1.414 114.286 115.700 0.001 0.000 2.423 104 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 104 S C 1.847 176.446 174.600 -0.001 0.000 1.014 104 S CA 1.570 59.769 58.200 -0.001 0.000 0.965 104 S CB -0.440 62.760 63.200 -0.000 0.000 0.785 104 S HN 0.350 nan 8.310 nan 0.000 0.495 105 T N 2.999 117.552 114.554 -0.001 0.000 2.867 105 T HA 0.111 4.460 4.350 -0.000 0.000 0.268 105 T C 1.638 176.337 174.700 -0.002 0.000 1.057 105 T CA 1.477 63.577 62.100 -0.001 0.000 1.136 105 T CB -0.486 68.381 68.868 -0.001 0.000 0.874 105 T HN 0.796 nan 8.240 nan 0.000 0.466 106 I N -0.425 120.143 120.570 -0.003 0.000 3.860 106 I HA 0.332 4.502 4.170 -0.000 0.000 0.319 106 I C 2.167 178.276 176.117 -0.014 0.000 1.279 106 I CA 0.310 61.605 61.300 -0.009 0.000 1.220 106 I CB -0.318 37.675 38.000 -0.011 0.000 1.027 106 I HN 0.085 nan 8.210 nan 0.000 0.428 107 E N 2.808 123.002 120.200 -0.010 0.000 2.118 107 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 107 E C -0.572 176.023 176.600 -0.008 0.000 0.992 107 E CA 1.584 57.977 56.400 -0.011 0.000 0.804 107 E CB -0.857 28.839 29.700 -0.007 0.000 0.741 107 E HN 0.375 nan 8.360 nan 0.000 0.458 108 P HA -0.139 nan 4.420 nan 0.000 0.223 108 P C 0.775 178.073 177.300 -0.003 0.000 1.144 108 P CA 0.986 64.084 63.100 -0.003 0.000 0.783 108 P CB -0.052 31.647 31.700 -0.001 0.000 0.771 109 L N -0.221 120.998 121.223 -0.007 0.000 2.551 109 L HA -0.068 4.272 4.340 -0.000 0.000 0.228 109 L C 2.173 179.038 176.870 -0.009 0.000 1.153 109 L CA 0.851 55.687 54.840 -0.008 0.000 0.851 109 L CB -0.816 41.234 42.059 -0.015 0.000 0.959 109 L HN 0.162 nan 8.230 nan 0.000 0.451 110 K N 0.192 120.586 120.400 -0.009 0.000 2.365 110 K HA -0.115 4.205 4.320 -0.000 0.000 0.199 110 K C 1.505 178.105 176.600 -0.000 0.000 1.045 110 K CA 0.870 57.154 56.287 -0.006 0.000 0.962 110 K CB -0.050 32.446 32.500 -0.006 0.000 0.759 110 K HN 0.240 nan 8.250 nan 0.000 0.469 111 K N 0.859 121.260 120.400 0.001 0.000 2.393 111 K HA 0.167 4.487 4.320 -0.000 0.000 0.193 111 K C 0.131 176.735 176.600 0.008 0.000 1.026 111 K CA 0.000 56.290 56.287 0.005 0.000 1.064 111 K CB 0.210 32.713 32.500 0.005 0.000 0.833 111 K HN 0.150 nan 8.250 nan 0.000 0.521 112 L N 2.155 123.382 121.223 0.007 0.000 2.375 112 L HA 0.072 4.412 4.340 -0.000 0.000 0.276 112 L C 0.873 177.750 176.870 0.012 0.000 1.162 112 L CA -0.097 54.750 54.840 0.011 0.000 0.991 112 L CB 0.213 42.279 42.059 0.011 0.000 1.315 112 L HN 0.136 nan 8.230 nan 0.000 0.431 113 E N 0.742 120.950 120.200 0.014 0.000 2.209 113 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 113 E C 0.977 177.587 176.600 0.016 0.000 0.993 113 E CA 0.969 57.377 56.400 0.014 0.000 0.819 113 E CB 0.154 29.862 29.700 0.014 0.000 0.745 113 E HN 0.604 nan 8.360 nan 0.000 0.477 114 N N 0.472 119.184 118.700 0.020 0.000 2.280 114 N HA 0.024 4.764 4.740 -0.000 0.000 0.192 114 N C -0.143 175.378 175.510 0.020 0.000 1.109 114 N CA -0.055 53.010 53.050 0.025 0.000 0.855 114 N CB 0.378 38.885 38.487 0.034 0.000 0.974 114 N HN 0.080 nan 8.380 nan 0.000 0.482 115 L N 1.821 123.051 121.223 0.011 0.000 2.477 115 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 115 L C 1.361 178.221 176.870 -0.017 0.000 1.157 115 L CA 0.693 55.530 54.840 -0.005 0.000 0.889 115 L CB 0.626 42.682 42.059 -0.005 0.000 1.158 115 L HN -0.036 nan 8.230 nan 0.000 0.473 116 K N 1.936 122.298 120.400 -0.063 0.000 2.387 116 K HA 0.184 4.504 4.320 -0.000 0.000 0.197 116 K C -0.012 176.559 176.600 -0.048 0.000 1.127 116 K CA 0.128 56.384 56.287 -0.052 0.000 0.950 116 K CB 0.589 33.041 32.500 -0.080 0.000 1.017 116 K HN 0.546 nan 8.250 nan 0.000 0.519 117 S N 0.935 116.529 115.700 -0.177 0.000 2.672 117 S HA 0.505 4.975 4.470 -0.000 0.000 0.291 117 S C -1.900 172.675 174.600 -0.041 0.000 1.145 117 S CA -0.842 57.295 58.200 -0.104 0.000 1.013 117 S CB 1.120 64.138 63.200 -0.303 0.000 1.017 117 S HN 0.208 nan 8.310 nan 0.000 0.487 118 L N 4.465 125.690 121.223 0.003 0.000 2.385 118 L HA 0.719 5.059 4.340 -0.000 0.000 0.273 118 L C -1.500 175.373 176.870 0.005 0.000 0.990 118 L CA -0.155 54.683 54.840 -0.004 0.000 0.821 118 L CB 1.926 43.951 42.059 -0.057 0.000 1.279 118 L HN 0.553 nan 8.230 nan 0.000 0.412 119 D N 5.431 125.856 120.400 0.040 0.000 2.278 119 D HA 0.474 5.113 4.640 -0.000 0.000 0.245 119 D C 0.013 176.314 176.300 0.002 0.000 1.052 119 D CA 0.059 54.071 54.000 0.019 0.000 0.834 119 D CB 2.393 43.319 40.800 0.210 0.000 1.194 119 D HN 0.571 nan 8.370 nan 0.000 0.481 120 L N 1.913 123.070 121.223 -0.109 0.000 3.366 120 L HA 0.269 4.609 4.340 -0.000 0.000 0.304 120 L C 0.000 176.836 176.870 -0.057 0.000 1.292 120 L CA -0.422 54.393 54.840 -0.041 0.000 1.012 120 L CB 0.176 42.230 42.059 -0.008 0.000 1.414 120 L HN 0.220 nan 8.230 nan 0.000 0.603 121 F N 1.565 121.537 119.950 0.037 0.000 2.623 121 F HA -0.075 4.452 4.527 -0.000 0.000 0.386 121 F C 1.364 177.155 175.800 -0.016 0.000 1.068 121 F CA 0.751 58.758 58.000 0.012 0.000 1.265 121 F CB 0.139 39.159 39.000 0.034 0.000 1.026 121 F HN 0.262 nan 8.300 nan 0.000 0.568 122 N N -0.282 118.501 118.700 0.139 0.000 2.828 122 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 122 N C -0.893 174.624 175.510 0.011 0.000 1.044 122 N CA 0.580 53.668 53.050 0.063 0.000 0.851 122 N CB -1.604 36.931 38.487 0.080 0.000 1.136 122 N HN 0.439 nan 8.380 nan 0.000 0.572 123 C N 0.794 120.079 119.300 -0.024 0.000 2.405 123 C HA 0.212 4.672 4.460 -0.000 0.000 0.365 123 C C 2.150 177.086 174.990 -0.091 0.000 1.233 123 C CA -0.856 58.134 59.018 -0.047 0.000 2.230 123 C CB 1.512 29.223 27.740 -0.048 0.000 2.443 123 C HN 0.254 nan 8.230 nan 0.000 0.556 124 E N 0.799 120.959 120.200 -0.067 0.000 2.097 124 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 124 E C 2.121 178.654 176.600 -0.110 0.000 1.000 124 E CA 1.187 57.542 56.400 -0.074 0.000 0.804 124 E CB -0.216 29.458 29.700 -0.045 0.000 0.740 124 E HN 0.648 nan 8.360 nan 0.000 0.454 125 V N 0.972 120.820 119.914 -0.109 0.000 2.546 125 V HA -0.255 3.865 4.120 -0.000 0.000 0.254 125 V C 2.086 178.009 176.094 -0.285 0.000 1.076 125 V CA 2.307 64.542 62.300 -0.109 0.000 1.087 125 V CB -0.557 31.246 31.823 -0.033 0.000 0.674 125 V HN 0.261 nan 8.190 nan 0.000 0.470 126 T N 0.807 115.064 114.554 -0.494 0.000 2.849 126 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 126 T C 1.525 175.913 174.700 -0.519 0.000 1.066 126 T CA 1.602 63.160 62.100 -0.902 0.000 1.130 126 T CB -0.434 68.080 68.868 -0.589 0.000 0.864 126 T HN 0.598 nan 8.240 nan 0.000 0.481 127 N N 0.846 119.392 118.700 -0.256 0.000 2.515 127 N HA 0.035 4.775 4.740 -0.000 0.000 0.185 127 N C 0.115 175.584 175.510 -0.068 0.000 1.109 127 N CA 0.081 53.053 53.050 -0.129 0.000 0.903 127 N CB -0.192 38.245 38.487 -0.083 0.000 0.969 127 N HN 0.274 nan 8.380 nan 0.000 0.450 128 L N 2.238 123.429 121.223 -0.052 0.000 2.490 128 L HA 0.002 4.342 4.340 -0.000 0.000 0.274 128 L C 0.320 177.227 176.870 0.063 0.000 1.201 128 L CA 0.007 54.864 54.840 0.029 0.000 0.869 128 L CB -0.176 41.936 42.059 0.088 0.000 1.123 128 L HN -0.016 nan 8.230 nan 0.000 0.484 129 N N 3.436 122.162 118.700 0.043 0.000 2.356 129 N HA -0.047 4.693 4.740 -0.000 0.000 0.252 129 N C 0.159 175.708 175.510 0.066 0.000 1.241 129 N CA 0.410 53.487 53.050 0.046 0.000 0.861 129 N CB 0.003 38.507 38.487 0.028 0.000 1.075 129 N HN 0.460 nan 8.380 nan 0.000 0.461 130 D N 0.014 120.454 120.400 0.065 0.000 2.837 130 D HA -0.273 4.367 4.640 -0.000 0.000 0.230 130 D C 0.714 177.056 176.300 0.071 0.000 1.152 130 D CA 0.446 54.478 54.000 0.054 0.000 0.736 130 D CB -1.406 39.413 40.800 0.032 0.000 1.084 130 D HN 0.687 nan 8.370 nan 0.000 0.429 131 Y N 1.023 121.316 120.300 -0.013 0.000 2.097 131 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 131 Y C 2.244 178.124 175.900 -0.033 0.000 1.152 131 Y CA 2.320 60.401 58.100 -0.031 0.000 1.136 131 Y CB -0.162 38.271 38.460 -0.045 0.000 0.975 131 Y HN 0.072 nan 8.280 nan 0.000 0.498 132 R N 0.224 120.444 120.500 -0.466 0.000 2.066 132 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 132 R C 2.368 178.631 176.300 -0.062 0.000 1.131 132 R CA 1.503 57.341 56.100 -0.436 0.000 0.955 132 R CB -0.563 29.666 30.300 -0.119 0.000 0.851 132 R HN 0.533 nan 8.270 nan 0.000 0.432 133 E N 1.051 121.253 120.200 0.002 0.000 2.070 133 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 133 E C 1.549 178.160 176.600 0.018 0.000 1.004 133 E CA 1.546 57.972 56.400 0.043 0.000 0.805 133 E CB 0.042 29.752 29.700 0.017 0.000 0.744 133 E HN 0.240 nan 8.360 nan 0.000 0.451 134 N N 0.002 118.683 118.700 -0.031 0.000 2.084 134 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 134 N C 1.885 177.347 175.510 -0.079 0.000 1.030 134 N CA 1.380 54.409 53.050 -0.034 0.000 0.849 134 N CB -0.386 38.095 38.487 -0.009 0.000 1.012 134 N HN 0.079 nan 8.380 nan 0.000 0.423 135 V N 0.359 120.152 119.914 -0.202 0.000 2.453 135 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 135 V C 1.784 177.695 176.094 -0.305 0.000 1.048 135 V CA 1.186 63.308 62.300 -0.297 0.000 1.049 135 V CB -0.693 30.832 31.823 -0.496 0.000 0.672 135 V HN 0.149 nan 8.190 nan 0.000 0.457 136 F N 0.233 120.096 119.950 -0.145 0.000 2.234 136 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 136 F C 2.441 178.195 175.800 -0.077 0.000 1.087 136 F CA 1.371 59.306 58.000 -0.109 0.000 1.340 136 F CB -0.262 38.668 39.000 -0.118 0.000 1.031 136 F HN 0.002 nan 8.300 nan 0.000 0.500 137 K N 0.059 120.510 120.400 0.085 0.000 2.026 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 137 K C 2.011 178.619 176.600 0.014 0.000 1.048 137 K CA 1.328 57.638 56.287 0.038 0.000 0.929 137 K CB -0.522 31.989 32.500 0.017 0.000 0.713 137 K HN 0.192 nan 8.250 nan 0.000 0.439 138 L N 0.749 121.965 121.223 -0.012 0.000 2.109 138 L HA -0.039 4.301 4.340 -0.000 0.000 0.207 138 L C 0.582 177.439 176.870 -0.023 0.000 1.086 138 L CA 1.475 56.302 54.840 -0.023 0.000 0.760 138 L CB 0.155 42.191 42.059 -0.039 0.000 0.910 138 L HN 0.024 nan 8.230 nan 0.000 0.437 139 L N 1.171 122.373 121.223 -0.035 0.000 2.502 139 L HA 0.324 4.664 4.340 -0.000 0.000 0.247 139 L C -1.610 175.273 176.870 0.022 0.000 1.180 139 L CA -1.133 53.692 54.840 -0.026 0.000 0.956 139 L CB 0.689 42.705 42.059 -0.071 0.000 1.282 139 L HN -0.040 nan 8.230 nan 0.000 0.470 140 P HA -0.200 nan 4.420 nan 0.000 0.225 140 P C 1.072 178.404 177.300 0.053 0.000 1.148 140 P CA 0.986 64.119 63.100 0.055 0.000 0.779 140 P CB 0.307 32.023 31.700 0.027 0.000 0.780 141 Q N -0.473 119.350 119.800 0.039 0.000 2.398 141 Q HA 0.033 4.373 4.340 -0.000 0.000 0.204 141 Q C 0.875 176.903 176.000 0.047 0.000 0.932 141 Q CA 0.200 56.022 55.803 0.032 0.000 0.916 141 Q CB -0.665 28.085 28.738 0.019 0.000 1.024 141 Q HN 0.293 nan 8.270 nan 0.000 0.504 142 L N 2.185 123.451 121.223 0.072 0.000 2.456 142 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 142 L C 0.804 177.777 176.870 0.171 0.000 1.189 142 L CA 0.405 55.306 54.840 0.100 0.000 0.846 142 L CB 0.955 43.047 42.059 0.055 0.000 1.111 142 L HN 0.189 nan 8.230 nan 0.000 0.475 143 T N 1.243 115.873 114.554 0.126 0.000 3.045 143 T HA 0.085 4.435 4.350 -0.000 0.000 0.239 143 T C -0.305 174.355 174.700 -0.065 0.000 1.008 143 T CA 0.573 62.672 62.100 -0.001 0.000 1.143 143 T CB 0.051 68.906 68.868 -0.022 0.000 0.894 143 T HN 0.263 nan 8.240 nan 0.000 0.451 144 Y N 1.127 121.522 120.300 0.158 0.000 2.335 144 Y HA 0.647 5.197 4.550 0.000 0.000 0.338 144 Y C -0.692 175.282 175.900 0.124 0.000 0.977 144 Y CA -1.537 56.661 58.100 0.164 0.000 1.114 144 Y CB 1.429 39.933 38.460 0.073 0.000 1.182 144 Y HN 0.019 nan 8.280 nan 0.000 0.463 145 L N 4.451 125.847 121.223 0.288 0.000 2.356 145 L HA 0.527 4.867 4.340 -0.000 0.000 0.277 145 L C -0.473 176.451 176.870 0.091 0.000 0.996 145 L CA -0.641 54.212 54.840 0.023 0.000 0.822 145 L CB 1.160 42.997 42.059 -0.370 0.000 1.256 145 L HN 0.715 nan 8.230 nan 0.000 0.413 146 D N 4.533 124.914 120.400 -0.031 0.000 2.708 146 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 146 D C 1.113 177.569 176.300 0.260 0.000 1.146 146 D CA 1.641 55.508 54.000 -0.223 0.000 0.662 146 D CB -1.155 39.321 40.800 -0.540 0.000 1.059 146 D HN 1.294 nan 8.370 nan 0.000 0.428 147 G N -1.653 107.359 108.800 0.353 0.000 2.195 147 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.246 147 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.246 147 G C 0.058 175.152 174.900 0.323 0.000 0.984 147 G CA 0.296 45.611 45.100 0.359 0.000 0.633 147 G HN 0.475 nan 8.290 nan 0.000 0.525 148 Y N 0.588 121.088 120.300 0.334 0.000 2.393 148 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 148 Y C 0.386 176.384 175.900 0.164 0.000 0.988 148 Y CA -0.227 58.041 58.100 0.280 0.000 1.078 148 Y CB 2.312 40.873 38.460 0.168 0.000 1.203 148 Y HN 0.251 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.443 120.400 0.071 0.000 6.856 149 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 149 D CA 0.000 53.856 54.000 -0.240 0.000 0.868 149 D CB 0.000 40.564 40.800 -0.394 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683