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 2zet_1_C DATA FIRST_RESID 4 DATA SEQUENCE RLDLSTLTDE EAEHVWAVVQ RDFDLRRREE ERLQGLKGKI QKESSKRELL DATA SEQUENCE SDTAHLNETH CARCLQPYRL LLNSRRQCLE CSLFVCKSCS HAHPEEQGWL DATA SEQUENCE CDPCHLARVV KIGSLEWYYQ HVRARFKRFG SAKVIRSLCG R 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.311 176.300 0.019 0.000 0.893 4 R CA 0.000 56.110 56.100 0.016 0.000 0.921 4 R CB 0.000 30.306 30.300 0.009 0.000 0.687 5 L N 3.012 124.250 121.223 0.024 0.000 2.660 5 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 5 L C -0.909 175.972 176.870 0.018 0.000 1.194 5 L CA 0.742 55.597 54.840 0.025 0.000 0.945 5 L CB 0.016 42.092 42.059 0.028 0.000 1.212 5 L HN 0.584 nan 8.230 nan 0.000 0.490 6 D N 5.368 125.778 120.400 0.017 0.000 2.467 6 D HA 0.174 4.814 4.640 -0.000 0.000 0.220 6 D C 0.686 176.995 176.300 0.014 0.000 1.103 6 D CA -0.205 53.803 54.000 0.013 0.000 0.886 6 D CB 0.452 41.259 40.800 0.011 0.000 1.025 6 D HN 0.542 nan 8.370 nan 0.000 0.514 7 L N 1.045 122.276 121.223 0.013 0.000 2.627 7 L HA -0.031 4.309 4.340 -0.000 0.000 0.233 7 L C 2.173 179.051 176.870 0.013 0.000 1.144 7 L CA 0.007 54.857 54.840 0.017 0.000 0.892 7 L CB -0.393 41.677 42.059 0.018 0.000 1.039 7 L HN 0.321 nan 8.230 nan 0.000 0.442 8 S N -0.634 115.071 115.700 0.009 0.000 2.370 8 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 8 S C 1.956 176.563 174.600 0.012 0.000 1.033 8 S CA 1.960 60.164 58.200 0.007 0.000 1.011 8 S CB -0.676 62.526 63.200 0.004 0.000 0.852 8 S HN 0.422 nan 8.310 nan 0.000 0.457 9 T N 3.026 117.589 114.554 0.014 0.000 2.680 9 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 9 T C 0.614 175.327 174.700 0.022 0.000 1.033 9 T CA 0.949 63.060 62.100 0.017 0.000 1.152 9 T CB -0.735 68.145 68.868 0.019 0.000 0.859 9 T HN 0.231 nan 8.240 nan 0.000 0.452 10 L N 3.233 124.472 121.223 0.027 0.000 2.628 10 L HA 0.069 4.409 4.340 -0.000 0.000 0.274 10 L C 1.459 178.348 176.870 0.032 0.000 1.209 10 L CA 0.460 55.322 54.840 0.035 0.000 0.930 10 L CB -0.935 41.150 42.059 0.043 0.000 1.183 10 L HN 0.406 nan 8.230 nan 0.000 0.492 11 T N -0.520 114.054 114.554 0.035 0.000 2.766 11 T HA 0.097 4.446 4.350 -0.000 0.000 0.295 11 T C 1.009 175.733 174.700 0.039 0.000 1.024 11 T CA -0.565 61.553 62.100 0.031 0.000 1.018 11 T CB 0.781 69.667 68.868 0.029 0.000 1.002 11 T HN 0.545 nan 8.240 nan 0.000 0.532 12 D N 0.706 121.127 120.400 0.035 0.000 2.117 12 D HA -0.044 4.596 4.640 -0.000 0.000 0.198 12 D C 2.049 178.386 176.300 0.062 0.000 0.982 12 D CA 1.253 55.279 54.000 0.044 0.000 0.828 12 D CB -0.246 40.574 40.800 0.033 0.000 0.967 12 D HN 0.777 nan 8.370 nan 0.000 0.464 13 E N 0.993 121.226 120.200 0.056 0.000 2.118 13 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 13 E C 1.983 178.643 176.600 0.099 0.000 0.992 13 E CA 1.060 57.499 56.400 0.066 0.000 0.804 13 E CB -0.040 29.686 29.700 0.042 0.000 0.741 13 E HN 0.457 nan 8.360 nan 0.000 0.458 14 E N 0.682 120.939 120.200 0.094 0.000 2.015 14 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 14 E C 2.267 178.964 176.600 0.162 0.000 0.991 14 E CA 0.871 57.352 56.400 0.134 0.000 0.802 14 E CB -0.305 29.454 29.700 0.097 0.000 0.759 14 E HN 0.267 nan 8.360 nan 0.000 0.447 15 A N 1.896 124.783 122.820 0.113 0.000 1.896 15 A HA -0.367 3.953 4.320 -0.000 0.000 0.220 15 A C 2.150 179.826 177.584 0.154 0.000 1.206 15 A CA 2.250 54.351 52.037 0.107 0.000 0.647 15 A CB -0.877 18.163 19.000 0.066 0.000 0.828 15 A HN 0.373 nan 8.150 nan 0.000 0.455 16 E N -1.540 118.755 120.200 0.158 0.000 2.130 16 E HA -0.327 4.023 4.350 -0.000 0.000 0.196 16 E C 1.878 178.612 176.600 0.224 0.000 0.998 16 E CA 1.704 58.226 56.400 0.203 0.000 0.806 16 E CB -0.213 29.580 29.700 0.155 0.000 0.738 16 E HN 0.864 nan 8.360 nan 0.000 0.459 17 H N -0.109 119.027 119.070 0.110 0.000 2.276 17 H HA -0.075 4.481 4.556 -0.000 0.000 0.301 17 H C 1.997 177.382 175.328 0.095 0.000 1.073 17 H CA 2.026 58.122 56.048 0.079 0.000 1.311 17 H CB -0.558 29.237 29.762 0.054 0.000 1.379 17 H HN 0.019 nan 8.280 nan 0.000 0.494 18 V N 1.061 120.875 119.914 -0.167 0.000 2.231 18 V HA -0.345 3.775 4.120 -0.000 0.000 0.250 18 V C 2.477 178.577 176.094 0.009 0.000 1.058 18 V CA 2.274 64.480 62.300 -0.157 0.000 1.022 18 V CB -1.091 30.751 31.823 0.030 0.000 0.640 18 V HN 0.733 nan 8.190 nan 0.000 0.445 19 W N 0.793 122.056 121.300 -0.062 0.000 2.302 19 W HA -0.346 4.314 4.660 -0.000 0.000 0.320 19 W C 2.438 178.950 176.519 -0.011 0.000 1.241 19 W CA 2.046 59.385 57.345 -0.009 0.000 1.264 19 W CB -0.316 29.148 29.460 0.007 0.000 1.154 19 W HN 0.329 nan 8.180 nan 0.000 0.483 20 A N 0.908 123.605 122.820 -0.205 0.000 1.859 20 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 20 A C 2.051 179.460 177.584 -0.291 0.000 1.198 20 A CA 3.227 55.050 52.037 -0.356 0.000 0.629 20 A CB -1.407 17.503 19.000 -0.151 0.000 0.830 20 A HN 0.250 nan 8.150 nan 0.000 0.446 21 V N -0.400 119.374 119.914 -0.232 0.000 2.278 21 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 21 V C 2.486 178.507 176.094 -0.122 0.000 1.062 21 V CA 2.183 64.378 62.300 -0.175 0.000 1.038 21 V CB -1.275 30.423 31.823 -0.209 0.000 0.646 21 V HN 0.356 nan 8.190 nan 0.000 0.447 22 V N -0.673 119.203 119.914 -0.063 0.000 2.392 22 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 22 V C 2.537 178.659 176.094 0.047 0.000 1.059 22 V CA 2.205 64.544 62.300 0.064 0.000 1.051 22 V CB -0.660 31.354 31.823 0.318 0.000 0.658 22 V HN 0.584 nan 8.190 nan 0.000 0.455 23 Q N -0.579 119.049 119.800 -0.288 0.000 2.020 23 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 23 Q C 2.554 178.489 176.000 -0.107 0.000 0.982 23 Q CA 1.777 57.365 55.803 -0.357 0.000 0.838 23 Q CB -0.202 28.084 28.738 -0.753 0.000 0.899 23 Q HN 0.549 nan 8.270 nan 0.000 0.423 24 R N 0.407 120.822 120.500 -0.143 0.000 2.117 24 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 24 R C 1.888 178.152 176.300 -0.060 0.000 1.143 24 R CA 1.510 57.558 56.100 -0.087 0.000 0.968 24 R CB -0.275 29.971 30.300 -0.089 0.000 0.863 24 R HN 0.308 nan 8.270 nan 0.000 0.444 25 D N -0.051 120.304 120.400 -0.075 0.000 2.117 25 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 25 D C 1.606 177.815 176.300 -0.152 0.000 0.982 25 D CA 1.169 55.087 54.000 -0.138 0.000 0.828 25 D CB -0.081 40.598 40.800 -0.201 0.000 0.967 25 D HN 0.090 nan 8.370 nan 0.000 0.464 26 F N 0.848 120.782 119.950 -0.026 0.000 2.146 26 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 26 F C 2.328 178.112 175.800 -0.027 0.000 1.096 26 F CA 1.119 59.123 58.000 0.006 0.000 1.275 26 F CB -0.128 38.904 39.000 0.053 0.000 1.008 26 F HN -0.072 nan 8.300 nan 0.000 0.480 27 D N 0.322 120.799 120.400 0.128 0.000 2.116 27 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 27 D C 2.247 178.557 176.300 0.017 0.000 0.998 27 D CA 1.213 55.244 54.000 0.051 0.000 0.836 27 D CB -0.692 40.110 40.800 0.004 0.000 0.951 27 D HN 0.195 nan 8.370 nan 0.000 0.449 28 L N 1.191 122.403 121.223 -0.017 0.000 1.970 28 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 28 L C 2.456 179.292 176.870 -0.056 0.000 1.071 28 L CA 1.676 56.488 54.840 -0.046 0.000 0.751 28 L CB -0.156 41.857 42.059 -0.078 0.000 0.889 28 L HN -0.095 nan 8.230 nan 0.000 0.432 29 R N -0.698 119.748 120.500 -0.089 0.000 2.096 29 R HA -0.228 4.112 4.340 -0.000 0.000 0.240 29 R C 2.386 178.662 176.300 -0.040 0.000 1.139 29 R CA 1.816 57.847 56.100 -0.116 0.000 0.952 29 R CB -0.787 29.394 30.300 -0.198 0.000 0.854 29 R HN 0.449 nan 8.270 nan 0.000 0.436 30 R N 1.428 121.942 120.500 0.023 0.000 2.097 30 R HA -0.188 4.152 4.340 -0.000 0.000 0.236 30 R C 2.348 178.651 176.300 0.006 0.000 1.135 30 R CA 1.974 58.096 56.100 0.036 0.000 0.934 30 R CB -0.189 30.147 30.300 0.059 0.000 0.846 30 R HN 0.190 nan 8.270 nan 0.000 0.431 31 R N 0.078 120.579 120.500 0.001 0.000 2.113 31 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 31 R C 2.370 178.662 176.300 -0.013 0.000 1.142 31 R CA 1.943 58.040 56.100 -0.005 0.000 0.953 31 R CB -0.437 29.858 30.300 -0.009 0.000 0.860 31 R HN 0.323 nan 8.270 nan 0.000 0.438 32 E N 0.831 121.016 120.200 -0.024 0.000 2.204 32 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 32 E C 1.551 178.135 176.600 -0.027 0.000 0.990 32 E CA 1.249 57.634 56.400 -0.026 0.000 0.821 32 E CB 0.061 29.741 29.700 -0.034 0.000 0.750 32 E HN 0.200 nan 8.360 nan 0.000 0.477 33 E N 0.381 120.561 120.200 -0.033 0.000 2.158 33 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 33 E C 1.735 178.326 176.600 -0.015 0.000 0.982 33 E CA 0.777 57.157 56.400 -0.033 0.000 0.823 33 E CB -0.006 29.672 29.700 -0.037 0.000 0.766 33 E HN 0.530 nan 8.360 nan 0.000 0.468 34 E N 0.434 120.630 120.200 -0.007 0.000 2.158 34 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 34 E C 2.161 178.762 176.600 0.001 0.000 0.982 34 E CA 0.189 56.589 56.400 -0.001 0.000 0.823 34 E CB 0.010 29.712 29.700 0.003 0.000 0.766 34 E HN 0.064 nan 8.360 nan 0.000 0.468 35 R N 1.170 121.669 120.500 -0.001 0.000 2.073 35 R HA -0.103 4.236 4.340 -0.000 0.000 0.234 35 R C 2.361 178.663 176.300 0.003 0.000 1.134 35 R CA 0.991 57.093 56.100 0.002 0.000 0.952 35 R CB -0.154 30.146 30.300 -0.000 0.000 0.850 35 R HN 0.155 nan 8.270 nan 0.000 0.433 36 L N 0.390 121.613 121.223 -0.001 0.000 2.093 36 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 36 L C 2.679 179.551 176.870 0.002 0.000 1.085 36 L CA 1.332 56.172 54.840 0.001 0.000 0.755 36 L CB -0.393 41.664 42.059 -0.003 0.000 0.904 36 L HN 0.357 nan 8.230 nan 0.000 0.435 37 Q N -0.226 119.574 119.800 0.000 0.000 1.975 37 Q HA -0.199 4.141 4.340 -0.000 0.000 0.205 37 Q C 2.253 178.258 176.000 0.008 0.000 0.990 37 Q CA 1.831 57.636 55.803 0.003 0.000 0.845 37 Q CB -0.546 28.193 28.738 0.002 0.000 0.913 37 Q HN 0.581 nan 8.270 nan 0.000 0.420 38 G N 0.970 109.775 108.800 0.009 0.000 2.574 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 38 G C 1.366 176.277 174.900 0.017 0.000 1.173 38 G CA 1.213 46.321 45.100 0.014 0.000 0.772 38 G HN 0.242 nan 8.290 nan 0.000 0.585 39 L N -0.155 121.077 121.223 0.016 0.000 2.046 39 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 39 L C 2.972 179.853 176.870 0.018 0.000 1.077 39 L CA 1.472 56.323 54.840 0.019 0.000 0.747 39 L CB -0.391 41.675 42.059 0.012 0.000 0.896 39 L HN 0.213 nan 8.230 nan 0.000 0.432 40 K N 0.005 120.413 120.400 0.013 0.000 2.209 40 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 40 K C 2.089 178.698 176.600 0.015 0.000 1.048 40 K CA 1.100 57.395 56.287 0.013 0.000 0.940 40 K CB -0.308 32.198 32.500 0.010 0.000 0.729 40 K HN 0.414 nan 8.250 nan 0.000 0.451 41 G N 1.640 110.449 108.800 0.015 0.000 2.394 41 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 41 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 41 G C 1.301 176.213 174.900 0.020 0.000 1.165 41 G CA 0.397 45.507 45.100 0.016 0.000 0.784 41 G HN 0.191 nan 8.290 nan 0.000 0.535 42 K N -0.062 120.353 120.400 0.025 0.000 2.097 42 K HA 0.093 4.413 4.320 -0.000 0.000 0.205 42 K C 2.357 178.977 176.600 0.033 0.000 1.050 42 K CA 0.685 56.991 56.287 0.032 0.000 0.938 42 K CB -0.178 32.346 32.500 0.041 0.000 0.718 42 K HN 0.324 nan 8.250 nan 0.000 0.442 43 I N 1.266 121.853 120.570 0.030 0.000 2.394 43 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 43 I C 2.261 178.393 176.117 0.025 0.000 1.136 43 I CA 1.263 62.581 61.300 0.029 0.000 1.425 43 I CB -0.187 37.828 38.000 0.024 0.000 1.079 43 I HN 0.221 nan 8.210 nan 0.000 0.425 44 Q N 0.619 120.431 119.800 0.021 0.000 2.083 44 Q HA -0.205 4.135 4.340 -0.000 0.000 0.198 44 Q C 2.191 178.202 176.000 0.018 0.000 0.969 44 Q CA 1.227 57.041 55.803 0.018 0.000 0.838 44 Q CB -0.081 28.666 28.738 0.015 0.000 0.900 44 Q HN 0.352 nan 8.270 nan 0.000 0.436 45 K N 0.928 121.339 120.400 0.019 0.000 1.978 45 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 45 K C 2.061 178.673 176.600 0.020 0.000 1.049 45 K CA 1.376 57.674 56.287 0.018 0.000 0.939 45 K CB 0.089 32.600 32.500 0.019 0.000 0.721 45 K HN 0.022 nan 8.250 nan 0.000 0.441 46 E N 0.418 120.633 120.200 0.026 0.000 2.118 46 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 46 E C 2.089 178.706 176.600 0.027 0.000 0.992 46 E CA 1.653 58.071 56.400 0.029 0.000 0.804 46 E CB -0.203 29.521 29.700 0.039 0.000 0.741 46 E HN 0.499 nan 8.360 nan 0.000 0.458 47 S N 0.567 116.283 115.700 0.026 0.000 2.383 47 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 47 S C 2.223 176.835 174.600 0.020 0.000 1.026 47 S CA 1.564 59.779 58.200 0.024 0.000 0.981 47 S CB -0.379 62.834 63.200 0.022 0.000 0.818 47 S HN 0.256 nan 8.310 nan 0.000 0.472 48 S N 2.279 117.990 115.700 0.017 0.000 2.406 48 S HA -0.021 4.448 4.470 -0.000 0.000 0.228 48 S C 1.872 176.480 174.600 0.012 0.000 1.020 48 S CA 0.938 59.146 58.200 0.014 0.000 0.965 48 S CB -0.572 62.635 63.200 0.011 0.000 0.798 48 S HN 0.661 nan 8.310 nan 0.000 0.488 49 K N 1.503 121.911 120.400 0.013 0.000 2.063 49 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 49 K C 2.427 179.035 176.600 0.012 0.000 1.048 49 K CA 1.199 57.492 56.287 0.010 0.000 0.928 49 K CB -0.216 32.291 32.500 0.012 0.000 0.713 49 K HN 0.353 nan 8.250 nan 0.000 0.442 50 R N 0.510 121.021 120.500 0.019 0.000 2.081 50 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 50 R C 2.255 178.567 176.300 0.020 0.000 1.131 50 R CA 1.737 57.851 56.100 0.024 0.000 0.960 50 R CB -0.194 30.124 30.300 0.030 0.000 0.856 50 R HN 0.400 nan 8.270 nan 0.000 0.436 51 E N 0.454 120.664 120.200 0.017 0.000 2.338 51 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 51 E C 1.675 178.281 176.600 0.010 0.000 1.007 51 E CA 0.496 56.905 56.400 0.014 0.000 0.849 51 E CB 0.198 29.906 29.700 0.013 0.000 0.774 51 E HN 0.293 nan 8.360 nan 0.000 0.506 52 L N -0.347 120.880 121.223 0.007 0.000 2.189 52 L HA -0.007 4.333 4.340 -0.000 0.000 0.199 52 L C 2.025 178.894 176.870 -0.002 0.000 1.074 52 L CA 0.361 55.201 54.840 0.001 0.000 0.783 52 L CB -0.075 41.982 42.059 -0.002 0.000 0.955 52 L HN 0.164 nan 8.230 nan 0.000 0.460 53 L N 0.101 121.323 121.223 -0.002 0.000 2.549 53 L HA -0.109 4.231 4.340 -0.000 0.000 0.229 53 L C 2.595 179.468 176.870 0.006 0.000 1.158 53 L CA 0.708 55.544 54.840 -0.007 0.000 0.842 53 L CB -0.592 41.461 42.059 -0.010 0.000 0.952 53 L HN 0.382 nan 8.230 nan 0.000 0.452 54 S N -1.335 114.373 115.700 0.013 0.000 2.440 54 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 54 S C 1.165 175.776 174.600 0.018 0.000 1.010 54 S CA 1.153 59.366 58.200 0.022 0.000 0.972 54 S CB -0.209 63.004 63.200 0.021 0.000 0.774 54 S HN 0.447 nan 8.310 nan 0.000 0.501 55 D N 1.047 121.450 120.400 0.005 0.000 2.388 55 D HA 0.149 4.789 4.640 -0.000 0.000 0.221 55 D C -0.490 175.802 176.300 -0.013 0.000 1.133 55 D CA 0.209 54.208 54.000 -0.002 0.000 0.831 55 D CB 0.602 41.399 40.800 -0.005 0.000 0.962 55 D HN 0.317 nan 8.370 nan 0.000 0.502 56 T N 1.377 115.924 114.554 -0.011 0.000 3.262 56 T HA 0.405 4.755 4.350 -0.000 0.000 0.374 56 T C 0.436 175.128 174.700 -0.014 0.000 1.504 56 T CA -0.516 61.570 62.100 -0.023 0.000 1.158 56 T CB 0.694 69.543 68.868 -0.032 0.000 1.157 56 T HN 0.099 nan 8.240 nan 0.000 0.644 57 A N 2.426 125.220 122.820 -0.043 0.000 2.610 57 A HA -0.101 4.219 4.320 -0.000 0.000 0.250 57 A C 0.838 178.424 177.584 0.004 0.000 0.978 57 A CA 0.718 52.699 52.037 -0.094 0.000 0.827 57 A CB -0.879 17.970 19.000 -0.252 0.000 0.867 57 A HN 1.071 nan 8.150 nan 0.000 0.495 58 H N -0.294 118.789 119.070 0.021 0.000 2.684 58 H HA -0.233 4.323 4.556 -0.000 0.000 0.309 58 H C 0.915 176.264 175.328 0.036 0.000 1.102 58 H CA 0.336 56.401 56.048 0.030 0.000 1.147 58 H CB -1.184 28.592 29.762 0.023 0.000 1.391 58 H HN 0.633 nan 8.280 nan 0.000 0.398 59 L N 0.978 122.284 121.223 0.138 0.000 2.083 59 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 59 L C 2.039 178.977 176.870 0.114 0.000 1.083 59 L CA 2.177 57.072 54.840 0.092 0.000 0.752 59 L CB -0.522 41.542 42.059 0.010 0.000 0.899 59 L HN 0.434 nan 8.230 nan 0.000 0.433 60 N N -0.658 118.113 118.700 0.118 0.000 2.364 60 N HA -0.213 4.527 4.740 -0.000 0.000 0.183 60 N C 1.549 177.138 175.510 0.132 0.000 1.022 60 N CA 0.884 54.022 53.050 0.146 0.000 0.883 60 N CB 0.072 38.680 38.487 0.202 0.000 0.965 60 N HN 0.564 nan 8.380 nan 0.000 0.438 61 E N -0.752 119.491 120.200 0.071 0.000 2.153 61 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 61 E C 1.589 178.236 176.600 0.077 0.000 0.988 61 E CA 1.662 58.061 56.400 -0.002 0.000 0.811 61 E CB 0.137 29.819 29.700 -0.029 0.000 0.746 61 E HN 0.565 nan 8.360 nan 0.000 0.466 62 T N -2.664 111.893 114.554 0.005 0.000 2.969 62 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 62 T C 0.682 174.875 174.700 -0.845 0.000 1.021 62 T CA -0.185 61.792 62.100 -0.205 0.000 1.003 62 T CB 0.173 68.948 68.868 -0.154 0.000 1.040 62 T HN 0.013 nan 8.240 nan 0.000 0.492 63 H N 0.100 118.825 119.070 -0.575 0.000 2.524 63 H HA 0.431 4.987 4.556 -0.000 0.000 0.353 63 H C -0.220 174.754 175.328 -0.591 0.000 1.136 63 H CA -1.280 54.374 56.048 -0.656 0.000 1.193 63 H CB 1.668 31.261 29.762 -0.282 0.000 1.558 63 H HN 0.238 nan 8.280 nan 0.000 0.515 64 C N 2.389 121.447 119.300 -0.404 0.000 2.611 64 C HA 0.151 4.611 4.460 -0.000 0.000 0.416 64 C C 1.952 176.984 174.990 0.070 0.000 1.366 64 C CA 0.227 59.264 59.018 0.031 0.000 1.761 64 C CB -1.184 26.612 27.740 0.094 0.000 2.619 64 C HN 0.917 nan 8.230 nan 0.000 0.606 65 A N 4.984 127.887 122.820 0.138 0.000 2.121 65 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 65 A C 2.416 180.041 177.584 0.068 0.000 1.154 65 A CA 1.198 53.298 52.037 0.104 0.000 0.679 65 A CB -0.352 18.724 19.000 0.128 0.000 0.795 65 A HN 0.909 nan 8.150 nan 0.000 0.458 66 R N -0.301 120.237 120.500 0.064 0.000 2.064 66 R HA -0.010 4.330 4.340 -0.000 0.000 0.210 66 R C 2.158 178.477 176.300 0.031 0.000 1.221 66 R CA 1.694 57.821 56.100 0.045 0.000 1.055 66 R CB -0.971 29.355 30.300 0.043 0.000 0.946 66 R HN 0.657 nan 8.270 nan 0.000 0.459 67 C N 0.554 119.871 119.300 0.028 0.000 2.618 67 C HA 0.419 4.879 4.460 -0.000 0.000 0.264 67 C C 1.624 176.623 174.990 0.014 0.000 1.334 67 C CA -0.295 58.733 59.018 0.018 0.000 1.731 67 C CB -0.944 26.805 27.740 0.015 0.000 1.852 67 C HN 0.616 nan 8.230 nan 0.000 0.566 68 L N -1.607 119.625 121.223 0.016 0.000 4.988 68 L HA -0.247 4.093 4.340 -0.000 0.000 0.439 68 L C 0.549 177.462 176.870 0.072 0.000 1.080 68 L CA 0.847 55.699 54.840 0.020 0.000 1.018 68 L CB -2.066 39.982 42.059 -0.018 0.000 1.945 68 L HN 0.510 nan 8.230 nan 0.000 0.782 69 Q N 0.667 120.482 119.800 0.024 0.000 2.474 69 Q HA 0.204 4.544 4.340 -0.000 0.000 0.256 69 Q C -2.010 173.937 176.000 -0.089 0.000 1.048 69 Q CA -1.007 54.803 55.803 0.010 0.000 0.922 69 Q CB 0.349 29.085 28.738 -0.004 0.000 1.288 69 Q HN 0.037 nan 8.270 nan 0.000 0.484 70 P HA 0.089 nan 4.420 nan 0.000 0.286 70 P C -0.078 177.085 177.300 -0.228 0.000 1.269 70 P CA 0.045 62.901 63.100 -0.407 0.000 0.787 70 P CB 0.258 31.780 31.700 -0.297 0.000 0.920 71 Y N 2.711 122.898 120.300 -0.188 0.000 2.053 71 Y HA -0.336 4.214 4.550 -0.000 0.000 0.277 71 Y C 2.500 178.339 175.900 -0.102 0.000 1.159 71 Y CA 1.071 59.095 58.100 -0.126 0.000 1.125 71 Y CB -0.559 37.821 38.460 -0.134 0.000 0.969 71 Y HN 0.370 nan 8.280 nan 0.000 0.492 72 R N 0.750 121.288 120.500 0.062 0.000 2.261 72 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 72 R C 1.555 177.855 176.300 -0.001 0.000 1.141 72 R CA 1.672 57.780 56.100 0.013 0.000 1.001 72 R CB -0.895 29.397 30.300 -0.014 0.000 0.866 72 R HN 0.405 nan 8.270 nan 0.000 0.468 73 L N 0.851 122.070 121.223 -0.007 0.000 2.509 73 L HA 0.187 4.527 4.340 -0.000 0.000 0.222 73 L C 0.833 177.703 176.870 -0.001 0.000 1.123 73 L CA -0.043 54.791 54.840 -0.010 0.000 0.856 73 L CB -0.078 41.969 42.059 -0.020 0.000 0.985 73 L HN 0.084 nan 8.230 nan 0.000 0.456 74 L N -0.635 120.595 121.223 0.012 0.000 2.454 74 L HA 0.151 4.491 4.340 -0.000 0.000 0.256 74 L C 0.935 177.802 176.870 -0.005 0.000 1.136 74 L CA -0.384 54.461 54.840 0.008 0.000 0.804 74 L CB 0.945 43.020 42.059 0.026 0.000 1.181 74 L HN 0.014 nan 8.230 nan 0.000 0.469 75 L N 0.586 121.801 121.223 -0.013 0.000 2.693 75 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 75 L C 0.576 177.428 176.870 -0.030 0.000 1.127 75 L CA -0.028 54.801 54.840 -0.018 0.000 0.914 75 L CB -0.299 41.752 42.059 -0.014 0.000 1.193 75 L HN 0.763 nan 8.230 nan 0.000 0.502 76 N N -1.437 117.238 118.700 -0.041 0.000 2.938 76 N HA 0.226 4.966 4.740 -0.000 0.000 0.335 76 N C -0.538 174.920 175.510 -0.086 0.000 1.358 76 N CA -0.427 52.582 53.050 -0.068 0.000 0.812 76 N CB 1.586 40.019 38.487 -0.091 0.000 1.233 76 N HN -0.235 nan 8.380 nan 0.000 0.593 77 S N -0.774 114.847 115.700 -0.132 0.000 2.614 77 S HA 0.257 4.727 4.470 -0.000 0.000 0.288 77 S C -0.508 173.961 174.600 -0.220 0.000 1.137 77 S CA -0.735 57.372 58.200 -0.154 0.000 0.992 77 S CB 0.980 64.108 63.200 -0.121 0.000 1.026 77 S HN 0.600 nan 8.310 nan 0.000 0.486 78 R N 2.703 123.038 120.500 -0.275 0.000 2.465 78 R HA -0.082 4.258 4.340 -0.000 0.000 0.273 78 R C -0.546 175.637 176.300 -0.194 0.000 0.952 78 R CA 1.156 57.054 56.100 -0.337 0.000 1.103 78 R CB 0.233 30.169 30.300 -0.607 0.000 0.861 78 R HN 0.672 nan 8.270 nan 0.000 0.425 79 R N 2.095 122.517 120.500 -0.130 0.000 2.740 79 R HA 0.225 4.565 4.340 -0.000 0.000 0.273 79 R C -1.116 175.090 176.300 -0.156 0.000 0.998 79 R CA -0.938 55.054 56.100 -0.181 0.000 0.900 79 R CB 2.022 32.033 30.300 -0.481 0.000 1.223 79 R HN 0.560 nan 8.270 nan 0.000 0.466 80 Q N 0.951 120.603 119.800 -0.247 0.000 2.256 80 Q HA 0.249 4.589 4.340 -0.000 0.000 0.257 80 Q C -0.714 175.185 176.000 -0.169 0.000 0.936 80 Q CA -0.418 55.096 55.803 -0.482 0.000 0.903 80 Q CB 2.263 30.646 28.738 -0.591 0.000 1.263 80 Q HN 0.564 nan 8.270 nan 0.000 0.440 81 C N 4.470 123.678 119.300 -0.154 0.000 2.585 81 C HA 0.174 4.634 4.460 -0.000 0.000 0.406 81 C C 1.911 176.885 174.990 -0.026 0.000 1.312 81 C CA -0.343 58.663 59.018 -0.020 0.000 1.924 81 C CB -0.855 26.879 27.740 -0.010 0.000 2.578 81 C HN 0.932 nan 8.230 nan 0.000 0.580 82 L N 3.480 124.724 121.223 0.034 0.000 2.456 82 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 82 L C 2.219 179.072 176.870 -0.028 0.000 1.148 82 L CA 1.017 55.867 54.840 0.017 0.000 0.825 82 L CB -0.402 41.704 42.059 0.078 0.000 0.937 82 L HN 0.803 nan 8.230 nan 0.000 0.450 83 E N 0.270 120.445 120.200 -0.041 0.000 2.052 83 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 83 E C 1.932 178.515 176.600 -0.028 0.000 0.958 83 E CA 1.255 57.627 56.400 -0.046 0.000 0.835 83 E CB -0.102 29.567 29.700 -0.052 0.000 0.811 83 E HN 0.435 nan 8.360 nan 0.000 0.462 84 C N 1.134 120.422 119.300 -0.020 0.000 2.754 84 C HA 0.430 4.890 4.460 -0.000 0.000 0.276 84 C C 0.982 175.956 174.990 -0.026 0.000 1.264 84 C CA 0.144 59.156 59.018 -0.011 0.000 1.700 84 C CB -1.493 26.251 27.740 0.006 0.000 1.885 84 C HN 0.490 nan 8.230 nan 0.000 0.607 85 S N -0.373 115.290 115.700 -0.061 0.000 3.462 85 S HA -0.218 4.252 4.470 -0.000 0.000 0.370 85 S C -0.150 174.346 174.600 -0.173 0.000 1.028 85 S CA 1.304 59.428 58.200 -0.128 0.000 1.119 85 S CB -2.763 60.386 63.200 -0.085 0.000 0.906 85 S HN 0.857 nan 8.310 nan 0.000 0.471 86 L N -0.242 120.911 121.223 -0.118 0.000 2.365 86 L HA 0.786 5.126 4.340 -0.000 0.000 0.267 86 L C 0.442 177.245 176.870 -0.111 0.000 1.033 86 L CA -1.160 53.677 54.840 -0.005 0.000 0.802 86 L CB 0.661 42.772 42.059 0.088 0.000 1.267 86 L HN 0.207 nan 8.230 nan 0.000 0.457 87 F N 0.572 120.568 119.950 0.076 0.000 2.432 87 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 87 F C 0.240 176.112 175.800 0.121 0.000 1.076 87 F CA -0.679 57.362 58.000 0.068 0.000 1.018 87 F CB 1.773 40.807 39.000 0.056 0.000 1.201 87 F HN 0.096 nan 8.300 nan 0.000 0.489 88 V N -1.178 118.875 119.914 0.233 0.000 3.216 88 V HA 0.640 4.760 4.120 -0.000 0.000 0.302 88 V C -0.302 175.845 176.094 0.089 0.000 1.286 88 V CA -1.707 60.700 62.300 0.177 0.000 1.048 88 V CB 0.898 32.764 31.823 0.072 0.000 1.081 88 V HN 1.161 nan 8.190 nan 0.000 0.442 89 C N 1.391 120.747 119.300 0.094 0.000 2.563 89 C HA 0.486 4.946 4.460 -0.000 0.000 0.358 89 C C 1.942 176.855 174.990 -0.128 0.000 1.336 89 C CA 0.414 59.434 59.018 0.003 0.000 2.454 89 C CB 0.505 28.274 27.740 0.049 0.000 2.448 89 C HN 1.274 nan 8.230 nan 0.000 0.670 90 K N 0.930 121.219 120.400 -0.185 0.000 2.044 90 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 90 K C 2.134 178.608 176.600 -0.209 0.000 1.049 90 K CA 2.368 58.493 56.287 -0.269 0.000 0.927 90 K CB -0.384 31.980 32.500 -0.227 0.000 0.713 90 K HN 0.824 nan 8.250 nan 0.000 0.443 91 S N 0.090 115.709 115.700 -0.134 0.000 2.419 91 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 91 S C 1.737 176.245 174.600 -0.152 0.000 1.019 91 S CA 1.225 59.355 58.200 -0.116 0.000 0.982 91 S CB -0.207 62.956 63.200 -0.061 0.000 0.789 91 S HN 0.437 nan 8.310 nan 0.000 0.490 92 C N 2.297 121.516 119.300 -0.137 0.000 2.855 92 C HA 0.382 4.842 4.460 -0.000 0.000 0.279 92 C C 1.316 176.204 174.990 -0.169 0.000 1.270 92 C CA -0.915 58.031 59.018 -0.120 0.000 1.702 92 C CB -1.622 26.098 27.740 -0.032 0.000 1.949 92 C HN 0.581 nan 8.230 nan 0.000 0.618 93 S N -0.067 115.478 115.700 -0.258 0.000 2.664 93 S HA 0.726 5.196 4.470 -0.000 0.000 0.304 93 S C -1.145 173.271 174.600 -0.308 0.000 1.099 93 S CA -0.310 57.774 58.200 -0.193 0.000 1.003 93 S CB 1.410 64.486 63.200 -0.206 0.000 1.092 93 S HN 0.466 nan 8.310 nan 0.000 0.525 94 H N -0.504 118.677 119.070 0.185 0.000 2.974 94 H HA 0.562 5.118 4.556 -0.000 0.000 0.366 94 H C -0.759 174.773 175.328 0.340 0.000 1.155 94 H CA -0.501 55.651 56.048 0.174 0.000 1.186 94 H CB 1.808 31.474 29.762 -0.160 0.000 1.799 94 H HN 0.971 nan 8.280 nan 0.000 0.541 95 A N 3.716 126.764 122.820 0.380 0.000 2.347 95 A HA 0.193 4.513 4.320 -0.000 0.000 0.287 95 A C 0.382 177.998 177.584 0.054 0.000 1.199 95 A CA -0.391 51.639 52.037 -0.012 0.000 0.851 95 A CB -0.501 18.301 19.000 -0.330 0.000 1.118 95 A HN 0.728 nan 8.150 nan 0.000 0.525 96 H N 2.315 121.378 119.070 -0.013 0.000 2.505 96 H HA 0.296 4.852 4.556 -0.000 0.000 0.351 96 H C -1.882 173.428 175.328 -0.029 0.000 1.151 96 H CA -1.398 54.665 56.048 0.025 0.000 1.339 96 H CB 0.285 30.084 29.762 0.061 0.000 1.483 96 H HN 0.367 nan 8.280 nan 0.000 0.558 97 P HA -0.244 nan 4.420 nan 0.000 0.225 97 P C -0.550 176.642 177.300 -0.179 0.000 1.154 97 P CA 2.090 65.161 63.100 -0.049 0.000 0.933 97 P CB 0.174 31.921 31.700 0.078 0.000 0.790 98 E N -0.934 119.098 120.200 -0.279 0.000 2.761 98 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 98 E C -0.909 175.514 176.600 -0.295 0.000 1.097 98 E CA -0.231 56.031 56.400 -0.231 0.000 0.773 98 E CB 0.956 30.616 29.700 -0.066 0.000 1.453 98 E HN 0.124 nan 8.360 nan 0.000 0.388 99 E N 1.456 121.409 120.200 -0.411 0.000 3.419 99 E HA -0.027 4.323 4.350 -0.000 0.000 0.330 99 E C -1.306 175.122 176.600 -0.287 0.000 1.127 99 E CA -0.442 55.800 56.400 -0.264 0.000 0.899 99 E CB 0.923 30.578 29.700 -0.074 0.000 1.169 99 E HN 0.288 nan 8.360 nan 0.000 0.498 100 Q N 1.382 121.076 119.800 -0.176 0.000 2.257 100 Q HA 0.390 4.730 4.340 -0.000 0.000 0.273 100 Q C 0.381 176.279 176.000 -0.171 0.000 1.153 100 Q CA 1.147 56.840 55.803 -0.183 0.000 0.922 100 Q CB 0.651 29.326 28.738 -0.106 0.000 1.242 100 Q HN 0.672 nan 8.270 nan 0.000 0.409 101 G N 1.920 110.524 108.800 -0.327 0.000 2.398 101 G HA2 0.218 4.178 3.960 -0.000 0.000 0.251 101 G HA3 0.218 4.178 3.960 -0.000 0.000 0.251 101 G C -2.193 172.371 174.900 -0.559 0.000 1.277 101 G CA -0.953 43.990 45.100 -0.261 0.000 0.927 101 G HN 0.507 nan 8.290 nan 0.000 0.477 102 W N -1.087 120.271 121.300 0.096 0.000 3.003 102 W HA 0.827 5.487 4.660 -0.000 0.000 0.362 102 W C -0.669 175.922 176.519 0.121 0.000 1.213 102 W CA -0.894 56.516 57.345 0.107 0.000 1.157 102 W CB 1.240 30.723 29.460 0.037 0.000 1.493 102 W HN 0.429 nan 8.180 nan 0.000 0.589 103 L N 2.209 123.666 121.223 0.390 0.000 2.409 103 L HA 0.525 4.865 4.340 -0.000 0.000 0.262 103 L C -0.271 176.721 176.870 0.203 0.000 0.992 103 L CA -1.068 53.913 54.840 0.235 0.000 0.817 103 L CB 1.724 43.920 42.059 0.229 0.000 1.350 103 L HN 0.710 nan 8.230 nan 0.000 0.411 104 C N -1.348 118.032 119.300 0.133 0.000 2.601 104 C HA 0.198 4.658 4.460 -0.000 0.000 0.409 104 C C 1.591 176.674 174.990 0.155 0.000 1.293 104 C CA -0.697 58.381 59.018 0.101 0.000 2.101 104 C CB 0.763 28.544 27.740 0.069 0.000 2.639 104 C HN 0.852 nan 8.230 nan 0.000 0.592 105 D N 2.816 123.291 120.400 0.125 0.000 2.220 105 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 105 D C -0.556 175.873 176.300 0.216 0.000 1.001 105 D CA 2.009 56.134 54.000 0.209 0.000 0.875 105 D CB -0.886 39.983 40.800 0.115 0.000 0.921 105 D HN 0.588 nan 8.370 nan 0.000 0.454 106 P HA 0.009 nan 4.420 nan 0.000 0.214 106 P C 1.669 179.035 177.300 0.110 0.000 1.167 106 P CA 0.561 63.727 63.100 0.110 0.000 0.882 106 P CB 0.077 31.823 31.700 0.076 0.000 0.777 107 C N -1.361 118.001 119.300 0.104 0.000 2.403 107 C HA -0.189 4.271 4.460 -0.000 0.000 0.279 107 C C 2.613 177.664 174.990 0.101 0.000 1.269 107 C CA 0.877 59.941 59.018 0.078 0.000 1.774 107 C CB -2.116 25.660 27.740 0.059 0.000 1.993 107 C HN 0.380 nan 8.230 nan 0.000 0.496 108 H N 0.363 119.480 119.070 0.078 0.000 2.299 108 H HA -0.063 4.493 4.556 -0.000 0.000 0.302 108 H C 2.133 177.485 175.328 0.040 0.000 1.078 108 H CA 1.519 57.611 56.048 0.075 0.000 1.323 108 H CB -0.301 29.550 29.762 0.148 0.000 1.381 108 H HN 0.405 nan 8.280 nan 0.000 0.498 109 L N 0.568 121.801 121.223 0.017 0.000 2.046 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 109 L C 3.188 180.017 176.870 -0.068 0.000 1.077 109 L CA 0.957 55.761 54.840 -0.060 0.000 0.747 109 L CB -0.728 41.361 42.059 0.050 0.000 0.896 109 L HN 0.308 nan 8.230 nan 0.000 0.432 110 A N 0.182 122.991 122.820 -0.018 0.000 1.958 110 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 110 A C 2.454 180.016 177.584 -0.037 0.000 1.178 110 A CA 2.248 54.277 52.037 -0.014 0.000 0.642 110 A CB -0.606 18.397 19.000 0.005 0.000 0.816 110 A HN 0.412 nan 8.150 nan 0.000 0.453 111 R N -0.952 119.504 120.500 -0.073 0.000 2.100 111 R HA 0.034 4.374 4.340 -0.000 0.000 0.220 111 R C 1.884 178.126 176.300 -0.098 0.000 1.091 111 R CA 1.156 57.209 56.100 -0.078 0.000 0.986 111 R CB -0.233 30.019 30.300 -0.080 0.000 0.888 111 R HN 0.264 nan 8.270 nan 0.000 0.444 112 V N 0.552 120.357 119.914 -0.183 0.000 2.392 112 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 112 V C 2.269 178.326 176.094 -0.062 0.000 1.059 112 V CA 1.546 63.755 62.300 -0.152 0.000 1.051 112 V CB -0.130 31.559 31.823 -0.224 0.000 0.658 112 V HN 0.189 nan 8.190 nan 0.000 0.455 113 V N -0.476 119.409 119.914 -0.050 0.000 2.307 113 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 113 V C 2.460 178.563 176.094 0.016 0.000 1.045 113 V CA 2.139 64.433 62.300 -0.010 0.000 1.024 113 V CB -0.571 31.249 31.823 -0.006 0.000 0.651 113 V HN 0.501 nan 8.190 nan 0.000 0.449 114 K N -0.373 120.035 120.400 0.014 0.000 2.097 114 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 114 K C 1.995 178.639 176.600 0.073 0.000 1.050 114 K CA 1.487 57.798 56.287 0.040 0.000 0.938 114 K CB -0.111 32.406 32.500 0.027 0.000 0.718 114 K HN 0.444 nan 8.250 nan 0.000 0.442 115 I N -0.487 120.116 120.570 0.056 0.000 2.400 115 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 115 I C 2.415 178.599 176.117 0.111 0.000 1.109 115 I CA 0.894 62.250 61.300 0.093 0.000 1.425 115 I CB -0.430 37.600 38.000 0.051 0.000 1.094 115 I HN 0.203 nan 8.210 nan 0.000 0.425 116 G N 1.056 109.891 108.800 0.059 0.000 2.450 116 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 116 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 116 G C 1.826 176.772 174.900 0.077 0.000 1.130 116 G CA 1.186 46.317 45.100 0.051 0.000 0.760 116 G HN 0.502 nan 8.290 nan 0.000 0.557 117 S N 0.514 116.267 115.700 0.089 0.000 2.382 117 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 117 S C 1.345 176.051 174.600 0.177 0.000 1.027 117 S CA 0.976 59.247 58.200 0.118 0.000 0.991 117 S CB -0.322 62.932 63.200 0.091 0.000 0.823 117 S HN 0.727 nan 8.310 nan 0.000 0.469 118 L N 0.965 122.266 121.223 0.129 0.000 3.598 118 L HA -0.205 4.135 4.340 -0.000 0.000 0.422 118 L C 1.356 178.154 176.870 -0.120 0.000 1.262 118 L CA 0.668 55.480 54.840 -0.047 0.000 0.889 118 L CB -2.095 39.800 42.059 -0.273 0.000 1.857 118 L HN 0.510 nan 8.230 nan 0.000 0.858 119 E N 1.529 121.781 120.200 0.087 0.000 2.086 119 E HA -0.243 4.107 4.350 -0.000 0.000 0.200 119 E C 1.943 178.547 176.600 0.007 0.000 1.012 119 E CA 2.536 58.987 56.400 0.085 0.000 0.812 119 E CB -0.100 29.668 29.700 0.112 0.000 0.743 119 E HN 0.775 nan 8.360 nan 0.000 0.453 120 W N 0.344 121.666 121.300 0.036 0.000 2.305 120 W HA -0.305 4.355 4.660 -0.000 0.000 0.308 120 W C 1.937 178.472 176.519 0.028 0.000 1.226 120 W CA 1.223 58.562 57.345 -0.011 0.000 1.253 120 W CB -1.620 27.868 29.460 0.046 0.000 1.146 120 W HN 0.214 nan 8.180 nan 0.000 0.507 121 Y N 0.791 120.435 120.300 -1.094 0.000 2.114 121 Y HA -0.169 4.381 4.550 -0.000 0.000 0.284 121 Y C 2.806 178.424 175.900 -0.470 0.000 1.119 121 Y CA 2.129 59.608 58.100 -1.034 0.000 1.108 121 Y CB -1.474 35.964 38.460 -1.702 0.000 0.995 121 Y HN -0.127 nan 8.280 nan 0.000 0.491 122 Y N 0.421 120.449 120.300 -0.455 0.000 2.384 122 Y HA -0.267 4.283 4.550 -0.000 0.000 0.289 122 Y C 2.368 178.121 175.900 -0.244 0.000 1.152 122 Y CA 1.035 58.916 58.100 -0.364 0.000 1.258 122 Y CB -0.000 38.373 38.460 -0.144 0.000 0.979 122 Y HN 0.300 nan 8.280 nan 0.000 0.549 123 Q N -1.264 118.490 119.800 -0.076 0.000 2.204 123 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 123 Q C 1.752 177.720 176.000 -0.053 0.000 0.946 123 Q CA 1.174 56.939 55.803 -0.063 0.000 0.859 123 Q CB -0.386 28.296 28.738 -0.093 0.000 0.946 123 Q HN 0.686 nan 8.270 nan 0.000 0.474 124 H N -0.273 118.760 119.070 -0.061 0.000 2.423 124 H HA -0.026 4.530 4.556 -0.000 0.000 0.297 124 H C 2.119 177.417 175.328 -0.051 0.000 1.075 124 H CA 0.795 56.825 56.048 -0.030 0.000 1.342 124 H CB 0.596 30.362 29.762 0.006 0.000 1.395 124 H HN -0.056 nan 8.280 nan 0.000 0.530 125 V N 0.587 120.466 119.914 -0.059 0.000 2.307 125 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 125 V C 2.384 178.550 176.094 0.121 0.000 1.045 125 V CA 1.796 64.067 62.300 -0.048 0.000 1.024 125 V CB -0.361 31.262 31.823 -0.333 0.000 0.651 125 V HN 0.369 nan 8.190 nan 0.000 0.449 126 R N 0.129 120.670 120.500 0.068 0.000 2.189 126 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 126 R C 1.869 178.216 176.300 0.078 0.000 1.092 126 R CA 1.323 57.475 56.100 0.088 0.000 0.989 126 R CB -0.186 30.149 30.300 0.058 0.000 0.876 126 R HN 0.503 nan 8.270 nan 0.000 0.457 127 A N -0.216 122.647 122.820 0.073 0.000 2.275 127 A HA 0.065 4.385 4.320 -0.000 0.000 0.212 127 A C 1.835 179.427 177.584 0.013 0.000 1.201 127 A CA 0.069 52.135 52.037 0.049 0.000 0.843 127 A CB 0.027 19.067 19.000 0.067 0.000 0.873 127 A HN 0.275 nan 8.150 nan 0.000 0.492 128 R N -2.220 118.290 120.500 0.015 0.000 2.287 128 R HA 0.370 4.710 4.340 -0.000 0.000 0.197 128 R C -0.787 175.213 176.300 -0.500 0.000 0.900 128 R CA 0.294 56.278 56.100 -0.193 0.000 1.052 128 R CB 0.359 30.588 30.300 -0.119 0.000 1.117 128 R HN 0.329 nan 8.270 nan 0.000 0.568 129 F N -0.515 119.435 119.950 0.001 0.000 2.650 129 F HA 0.317 4.844 4.527 -0.000 0.000 0.320 129 F C 0.716 176.512 175.800 -0.006 0.000 1.091 129 F CA -1.036 56.962 58.000 -0.002 0.000 0.962 129 F CB 1.719 40.721 39.000 0.003 0.000 1.363 129 F HN -0.249 nan 8.300 nan 0.000 0.482 130 K N -0.020 120.486 120.400 0.176 0.000 2.323 130 K HA 0.293 4.613 4.320 -0.000 0.000 0.197 130 K C 0.123 176.753 176.600 0.049 0.000 1.043 130 K CA 0.224 56.559 56.287 0.080 0.000 0.997 130 K CB 0.448 32.970 32.500 0.037 0.000 0.807 130 K HN 0.474 nan 8.250 nan 0.000 0.497 131 R N 1.027 121.554 120.500 0.044 0.000 2.781 131 R HA 0.285 4.625 4.340 -0.000 0.000 0.269 131 R C -0.871 175.383 176.300 -0.077 0.000 1.025 131 R CA -0.928 55.113 56.100 -0.099 0.000 0.914 131 R CB 0.045 30.207 30.300 -0.229 0.000 1.236 131 R HN 0.010 nan 8.270 nan 0.000 0.465 132 F N -0.781 119.162 119.950 -0.011 0.000 2.378 132 F HA 0.622 5.149 4.527 -0.000 0.000 0.319 132 F C 1.615 177.362 175.800 -0.088 0.000 1.155 132 F CA -0.180 57.778 58.000 -0.069 0.000 1.157 132 F CB -0.225 38.749 39.000 -0.044 0.000 1.252 132 F HN 0.682 nan 8.300 nan 0.000 0.550 133 G N 0.935 109.842 108.800 0.178 0.000 2.766 133 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.222 133 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.222 133 G C 1.503 176.468 174.900 0.109 0.000 1.225 133 G CA 1.694 46.840 45.100 0.077 0.000 0.784 133 G HN 0.703 nan 8.290 nan 0.000 0.631 134 S N 1.087 116.912 115.700 0.209 0.000 2.387 134 S HA -0.075 4.395 4.470 -0.000 0.000 0.230 134 S C 2.723 177.427 174.600 0.174 0.000 1.035 134 S CA 1.533 59.816 58.200 0.139 0.000 1.014 134 S CB -0.499 62.645 63.200 -0.095 0.000 0.836 134 S HN 0.755 nan 8.310 nan 0.000 0.466 135 A N 2.115 124.898 122.820 -0.061 0.000 1.835 135 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 135 A C 2.056 179.610 177.584 -0.051 0.000 1.199 135 A CA 1.714 53.652 52.037 -0.165 0.000 0.615 135 A CB -0.717 17.801 19.000 -0.803 0.000 0.838 135 A HN 0.385 nan 8.150 nan 0.000 0.444 136 K N -0.213 120.132 120.400 -0.091 0.000 2.015 136 K HA -0.174 4.146 4.320 -0.000 0.000 0.216 136 K C 1.823 178.433 176.600 0.017 0.000 1.052 136 K CA 2.195 58.465 56.287 -0.028 0.000 0.937 136 K CB -0.576 31.914 32.500 -0.016 0.000 0.719 136 K HN 0.240 nan 8.250 nan 0.000 0.446 137 V N 1.528 121.469 119.914 0.045 0.000 2.828 137 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 137 V C 2.237 178.387 176.094 0.093 0.000 1.101 137 V CA 1.246 63.588 62.300 0.069 0.000 1.123 137 V CB -0.416 31.459 31.823 0.087 0.000 0.704 137 V HN 0.361 nan 8.190 nan 0.000 0.493 138 I N 0.127 120.771 120.570 0.123 0.000 2.406 138 I HA -0.086 4.084 4.170 -0.000 0.000 0.249 138 I C 2.497 178.611 176.117 -0.004 0.000 1.122 138 I CA 1.454 62.819 61.300 0.109 0.000 1.431 138 I CB -0.319 37.804 38.000 0.205 0.000 1.087 138 I HN 0.160 nan 8.210 nan 0.000 0.424 139 R N -0.665 119.832 120.500 -0.005 0.000 2.115 139 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 139 R C 2.434 178.714 176.300 -0.032 0.000 1.100 139 R CA 1.300 57.381 56.100 -0.032 0.000 0.980 139 R CB -0.644 29.640 30.300 -0.026 0.000 0.875 139 R HN 0.332 nan 8.270 nan 0.000 0.445 140 S N 0.823 116.516 115.700 -0.013 0.000 2.423 140 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 140 S C 1.591 176.179 174.600 -0.020 0.000 1.014 140 S CA 0.649 58.843 58.200 -0.009 0.000 0.965 140 S CB 0.052 63.257 63.200 0.009 0.000 0.785 140 S HN 0.144 nan 8.310 nan 0.000 0.495 141 L N 0.804 122.009 121.223 -0.030 0.000 2.591 141 L HA 0.343 4.683 4.340 -0.000 0.000 0.228 141 L C 1.717 178.519 176.870 -0.114 0.000 1.133 141 L CA 0.586 55.392 54.840 -0.056 0.000 0.880 141 L CB -0.776 41.255 42.059 -0.047 0.000 1.033 141 L HN 0.407 nan 8.230 nan 0.000 0.450 142 C N -0.686 118.553 119.300 -0.102 0.000 2.594 142 C HA 0.194 4.654 4.460 -0.000 0.000 0.265 142 C C 2.136 177.075 174.990 -0.084 0.000 1.351 142 C CA 0.286 59.233 59.018 -0.118 0.000 1.744 142 C CB -1.427 26.250 27.740 -0.104 0.000 1.890 142 C HN 0.654 nan 8.230 nan 0.000 0.551 143 G N 0.998 109.762 108.800 -0.060 0.000 3.352 143 G HA2 0.258 4.218 3.960 -0.000 0.000 0.236 143 G HA3 0.258 4.218 3.960 -0.000 0.000 0.236 143 G C 0.389 175.263 174.900 -0.044 0.000 1.324 143 G CA 0.126 45.200 45.100 -0.043 0.000 1.404 143 G HN 0.635 nan 8.290 nan 0.000 0.542 144 R N 0.000 120.463 120.500 -0.061 0.000 2.786 144 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 144 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 144 R CB 0.000 30.264 30.300 -0.060 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535