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 1zd0_1_A DATA FIRST_RESID 4 DATA SEQUENCE HHHGSLEIRT KVGEICISKV WLTDEQINKL FDRFKGDYQV VNAEcADKVI DATA SEQUENCE FATIIAIKAV KEGRSIAKTV PGEILVRLSG NRQIKEAIKK VGAKEGENYI DATA SEQUENCE VTFGENASAL LQKILSTLEI KELELERcDL EYAKKAFEDI A 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 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.381 175.328 0.088 0.000 0.993 4 H CA 0.000 56.084 56.048 0.061 0.000 1.023 4 H CB 0.000 29.803 29.762 0.069 0.000 1.292 5 H N 1.817 121.029 119.070 0.237 0.000 2.964 5 H HA 0.066 4.714 4.556 0.153 0.000 0.328 5 H C -0.317 175.088 175.328 0.129 0.000 1.030 5 H CA 0.393 56.511 56.048 0.117 0.000 1.445 5 H CB 0.003 29.741 29.762 -0.040 0.000 1.449 5 H HN 0.471 nan 8.280 nan 0.000 0.581 6 H N 2.978 122.068 119.070 0.033 0.000 3.125 6 H HA 0.072 4.720 4.556 0.153 0.000 0.310 6 H C 1.255 176.716 175.328 0.221 0.000 0.980 6 H CA 1.619 57.723 56.048 0.094 0.000 1.422 6 H CB -0.078 29.682 29.762 -0.002 0.000 1.432 6 H HN 0.972 nan 8.280 nan 0.000 0.577 7 G N 3.000 111.674 108.800 -0.209 0.000 2.218 7 G HA2 -0.253 3.799 3.960 0.154 0.000 0.216 7 G HA3 -0.253 3.799 3.960 0.154 0.000 0.216 7 G C 0.307 175.167 174.900 -0.066 0.000 0.994 7 G CA 0.190 45.173 45.100 -0.195 0.000 0.637 7 G HN 1.021 nan 8.290 nan 0.000 0.505 8 S N 0.818 116.521 115.700 0.005 0.000 2.601 8 S HA 0.719 5.281 4.470 0.154 0.000 0.271 8 S C 0.689 175.296 174.600 0.011 0.000 1.305 8 S CA -0.728 57.476 58.200 0.008 0.000 1.022 8 S CB 1.511 64.734 63.200 0.038 0.000 0.940 8 S HN 0.724 nan 8.310 nan 0.000 0.525 9 L N 1.849 123.075 121.223 0.004 0.000 2.529 9 L HA 0.412 4.844 4.340 0.154 0.000 0.287 9 L C 1.596 178.482 176.870 0.027 0.000 1.241 9 L CA 1.252 56.099 54.840 0.011 0.000 0.857 9 L CB -0.836 41.226 42.059 0.006 0.000 1.113 9 L HN 1.154 nan 8.230 nan 0.000 0.504 10 E N -0.098 120.119 120.200 0.028 0.000 3.715 10 E HA -0.129 4.313 4.350 0.154 0.000 0.332 10 E C -0.197 176.415 176.600 0.019 0.000 0.804 10 E CA 0.634 57.047 56.400 0.020 0.000 1.253 10 E CB -2.577 nan 29.700 nan 0.000 1.629 10 E HN 0.919 nan 8.360 nan 0.000 0.399 11 I N 1.183 121.767 120.570 0.023 0.000 2.436 11 I HA 0.731 4.994 4.170 0.154 0.000 0.289 11 I C 0.880 177.007 176.117 0.017 0.000 1.083 11 I CA 0.430 61.742 61.300 0.020 0.000 1.372 11 I CB 0.360 nan 38.000 nan 0.000 1.408 11 I HN 1.177 nan 8.210 nan 0.000 0.516 12 R N 3.691 124.199 120.500 0.015 0.000 2.401 12 R HA 0.325 4.757 4.340 0.154 0.000 0.299 12 R C 1.437 177.745 176.300 0.013 0.000 1.064 12 R CA 0.459 56.568 56.100 0.015 0.000 1.000 12 R CB 0.040 30.349 30.300 0.015 0.000 0.973 12 R HN 1.351 nan 8.270 nan 0.000 0.438 13 T N 0.544 115.107 114.554 0.015 0.000 3.035 13 T HA 0.173 4.615 4.350 0.154 0.000 0.259 13 T C 0.360 175.070 174.700 0.016 0.000 1.078 13 T CA 0.388 62.496 62.100 0.014 0.000 1.132 13 T CB -0.036 68.841 68.868 0.015 0.000 0.900 13 T HN 0.660 nan 8.240 nan 0.000 0.480 14 K N 1.688 122.100 120.400 0.020 0.000 2.270 14 K HA 0.404 4.816 4.320 0.154 0.000 0.276 14 K C 0.791 177.407 176.600 0.027 0.000 1.023 14 K CA -0.145 56.157 56.287 0.026 0.000 0.955 14 K CB 1.768 34.286 32.500 0.029 0.000 0.975 14 K HN 0.137 nan 8.250 nan 0.000 0.471 15 V N -1.063 118.871 119.914 0.033 0.000 3.477 15 V HA 0.357 4.569 4.120 0.154 0.000 0.297 15 V C 0.605 176.735 176.094 0.060 0.000 1.433 15 V CA 0.282 62.603 62.300 0.036 0.000 1.052 15 V CB -0.597 31.238 31.823 0.020 0.000 0.895 15 V HN 1.026 nan 8.190 nan 0.000 0.438 16 G N 0.921 109.757 108.800 0.059 0.000 2.760 16 G HA2 -0.177 3.875 3.960 0.154 0.000 0.246 16 G HA3 -0.177 3.875 3.960 0.154 0.000 0.246 16 G C -0.534 174.415 174.900 0.082 0.000 1.359 16 G CA -0.143 44.999 45.100 0.069 0.000 0.861 16 G HN 0.636 nan 8.290 nan 0.000 0.541 17 E N -0.670 119.578 120.200 0.081 0.000 2.414 17 E HA 0.362 4.804 4.350 0.154 0.000 0.263 17 E C 0.225 176.895 176.600 0.116 0.000 1.000 17 E CA 0.454 56.904 56.400 0.083 0.000 0.914 17 E CB 0.658 30.398 29.700 0.065 0.000 0.948 17 E HN 0.435 nan 8.360 nan 0.000 0.444 18 I N 2.956 123.592 120.570 0.110 0.000 2.498 18 I HA 0.256 4.518 4.170 0.154 0.000 0.290 18 I C -0.623 175.558 176.117 0.108 0.000 1.032 18 I CA -0.742 60.642 61.300 0.140 0.000 1.073 18 I CB 1.571 39.650 38.000 0.132 0.000 1.251 18 I HN 0.500 nan 8.210 nan 0.000 0.426 19 C N 6.427 125.792 119.300 0.109 0.000 2.493 19 C HA 0.751 5.303 4.460 0.154 0.000 0.326 19 C C -0.153 174.894 174.990 0.095 0.000 1.200 19 C CA -0.733 58.334 59.018 0.081 0.000 1.739 19 C CB 1.494 29.266 27.740 0.053 0.000 2.300 19 C HN 0.698 nan 8.230 nan 0.000 0.500 20 I N 1.533 122.156 120.570 0.090 0.000 2.827 20 I HA 0.612 4.875 4.170 0.154 0.000 0.298 20 I C -0.870 175.316 176.117 0.116 0.000 1.235 20 I CA 0.401 61.774 61.300 0.122 0.000 1.021 20 I CB 1.953 40.033 38.000 0.134 0.000 1.259 20 I HN 0.668 nan 8.210 nan 0.000 0.427 21 S N 5.689 121.463 115.700 0.123 0.000 2.540 21 S HA 0.446 5.008 4.470 0.154 0.000 0.275 21 S C -1.276 173.322 174.600 -0.003 0.000 1.123 21 S CA -0.741 57.496 58.200 0.062 0.000 0.907 21 S CB 1.576 64.778 63.200 0.005 0.000 1.081 21 S HN 0.654 nan 8.310 nan 0.000 0.476 22 K N 3.111 123.426 120.400 -0.142 0.000 2.234 22 K HA 0.623 5.035 4.320 0.154 0.000 0.282 22 K C -0.500 175.955 176.600 -0.243 0.000 1.039 22 K CA -0.481 55.503 56.287 -0.506 0.000 0.928 22 K CB 0.682 32.831 32.500 -0.584 0.000 1.039 22 K HN 0.548 nan 8.250 nan 0.000 0.470 23 V N 0.828 120.607 119.914 -0.225 0.000 3.078 23 V HA 0.539 4.751 4.120 0.154 0.000 0.311 23 V C -1.239 174.862 176.094 0.012 0.000 1.138 23 V CA -1.212 61.042 62.300 -0.077 0.000 1.007 23 V CB 1.600 33.374 31.823 -0.083 0.000 1.045 23 V HN 0.944 nan 8.190 nan 0.000 0.432 24 W N 3.848 125.080 121.300 -0.112 0.000 2.361 24 W HA 0.739 5.489 4.660 0.150 0.000 0.309 24 W C -1.931 174.541 176.519 -0.079 0.000 1.122 24 W CA -0.723 56.569 57.345 -0.088 0.000 1.208 24 W CB 1.493 30.911 29.460 -0.070 0.000 1.246 24 W HN 0.638 nan 8.180 nan 0.000 0.490 25 L N 6.193 126.978 121.223 -0.729 0.000 2.385 25 L HA 0.280 4.712 4.340 0.154 0.000 0.273 25 L C 0.791 177.191 176.870 -0.784 0.000 0.990 25 L CA -0.693 53.802 54.840 -0.576 0.000 0.821 25 L CB 2.408 44.242 42.059 -0.375 0.000 1.279 25 L HN 0.378 nan 8.230 nan 0.000 0.412 26 T N -3.056 111.235 114.554 -0.438 0.000 2.828 26 T HA 0.104 4.546 4.350 0.154 0.000 0.290 26 T C 0.746 175.320 174.700 -0.209 0.000 1.019 26 T CA -0.722 61.219 62.100 -0.264 0.000 1.031 26 T CB 1.199 70.027 68.868 -0.066 0.000 1.001 26 T HN 0.477 nan 8.240 nan 0.000 0.531 27 D N 0.793 121.109 120.400 -0.139 0.000 2.158 27 D HA -0.115 4.617 4.640 0.154 0.000 0.197 27 D C 1.904 178.161 176.300 -0.073 0.000 0.995 27 D CA 1.446 55.392 54.000 -0.091 0.000 0.846 27 D CB -0.091 40.683 40.800 -0.045 0.000 0.941 27 D HN 0.725 nan 8.370 nan 0.000 0.456 28 E N 0.574 120.738 120.200 -0.059 0.000 2.051 28 E HA -0.145 4.297 4.350 0.154 0.000 0.192 28 E C 2.209 178.773 176.600 -0.060 0.000 0.991 28 E CA 0.841 57.217 56.400 -0.039 0.000 0.799 28 E CB -0.174 29.515 29.700 -0.019 0.000 0.748 28 E HN 0.365 nan 8.360 nan 0.000 0.449 29 Q N -0.082 119.663 119.800 -0.090 0.000 2.119 29 Q HA -0.097 4.336 4.340 0.154 0.000 0.201 29 Q C 2.228 178.124 176.000 -0.174 0.000 0.972 29 Q CA 1.024 56.760 55.803 -0.112 0.000 0.847 29 Q CB -0.102 28.562 28.738 -0.124 0.000 0.903 29 Q HN 0.336 nan 8.270 nan 0.000 0.433 30 I N 0.863 121.297 120.570 -0.226 0.000 2.179 30 I HA -0.286 3.976 4.170 0.154 0.000 0.242 30 I C 1.925 177.830 176.117 -0.353 0.000 1.088 30 I CA 0.699 61.770 61.300 -0.382 0.000 1.357 30 I CB -0.338 37.489 38.000 -0.288 0.000 1.051 30 I HN 0.220 nan 8.210 nan 0.000 0.409 31 N N 1.346 119.979 118.700 -0.113 0.000 2.036 31 N HA -0.193 4.639 4.740 0.154 0.000 0.195 31 N C 1.766 177.287 175.510 0.019 0.000 1.037 31 N CA 1.472 54.530 53.050 0.013 0.000 0.855 31 N CB -0.253 38.251 38.487 0.028 0.000 1.033 31 N HN 0.327 nan 8.380 nan 0.000 0.423 32 K N 0.698 121.088 120.400 -0.016 0.000 2.097 32 K HA -0.094 4.318 4.320 0.154 0.000 0.206 32 K C 2.136 178.764 176.600 0.048 0.000 1.049 32 K CA 0.492 56.787 56.287 0.012 0.000 0.933 32 K CB -0.283 32.219 32.500 0.003 0.000 0.717 32 K HN 0.202 nan 8.250 nan 0.000 0.442 33 L N 0.221 121.427 121.223 -0.028 0.000 1.994 33 L HA -0.195 4.238 4.340 0.154 0.000 0.208 33 L C 2.166 179.149 176.870 0.189 0.000 1.071 33 L CA 1.439 56.287 54.840 0.014 0.000 0.745 33 L CB -0.200 41.703 42.059 -0.260 0.000 0.892 33 L HN 0.043 nan 8.230 nan 0.000 0.431 34 F N 0.295 120.358 119.950 0.189 0.000 2.216 34 F HA -0.207 4.411 4.527 0.152 0.000 0.300 34 F C 2.249 178.139 175.800 0.150 0.000 1.085 34 F CA 1.158 59.284 58.000 0.209 0.000 1.326 34 F CB -0.937 38.143 39.000 0.135 0.000 1.027 34 F HN 0.205 nan 8.300 nan 0.000 0.497 35 D N -0.660 119.898 120.400 0.264 0.000 2.149 35 D HA -0.095 4.637 4.640 0.154 0.000 0.201 35 D C 2.403 178.733 176.300 0.049 0.000 0.972 35 D CA 0.892 54.971 54.000 0.132 0.000 0.835 35 D CB -0.079 40.768 40.800 0.079 0.000 0.966 35 D HN 0.120 nan 8.370 nan 0.000 0.476 36 R N -1.265 119.237 120.500 0.004 0.000 2.156 36 R HA 0.107 4.540 4.340 0.154 0.000 0.207 36 R C -0.237 175.783 176.300 -0.467 0.000 1.040 36 R CA 0.323 56.259 56.100 -0.273 0.000 1.013 36 R CB 0.234 30.306 30.300 -0.380 0.000 0.931 36 R HN -0.003 nan 8.270 nan 0.000 0.465 37 F N 0.323 120.295 119.950 0.036 0.000 2.482 37 F HA 0.404 5.026 4.527 0.157 0.000 0.331 37 F C 0.556 176.532 175.800 0.293 0.000 1.115 37 F CA -0.829 57.189 58.000 0.030 0.000 0.955 37 F CB 2.064 40.881 39.000 -0.305 0.000 1.136 37 F HN -0.297 nan 8.300 nan 0.000 0.452 38 K N 1.561 122.212 120.400 0.417 0.000 2.477 38 K HA 0.292 4.704 4.320 0.154 0.000 0.208 38 K C 0.821 177.600 176.600 0.298 0.000 1.117 38 K CA 0.009 56.497 56.287 0.334 0.000 1.039 38 K CB 1.125 33.721 32.500 0.160 0.000 0.937 38 K HN 0.829 nan 8.250 nan 0.000 0.570 39 G N 0.797 109.831 108.800 0.390 0.000 2.975 39 G HA2 0.044 4.096 3.960 0.154 0.000 0.159 39 G HA3 0.044 4.096 3.960 0.154 0.000 0.159 39 G C -0.484 174.500 174.900 0.140 0.000 1.525 39 G CA -0.241 44.992 45.100 0.222 0.000 1.075 39 G HN -0.026 nan 8.290 nan 0.000 0.574 40 D N 0.750 121.106 120.400 -0.073 0.000 2.619 40 D HA 0.361 5.093 4.640 0.154 0.000 0.224 40 D C -0.728 175.112 176.300 -0.766 0.000 1.133 40 D CA 0.238 53.841 54.000 -0.661 0.000 1.017 40 D CB -0.150 40.101 40.800 -0.914 0.000 1.077 40 D HN 0.401 nan 8.370 nan 0.000 0.503 41 Y N -1.198 118.905 120.300 -0.327 0.000 2.655 41 Y HA 0.652 5.293 4.550 0.152 0.000 0.336 41 Y C -1.253 174.786 175.900 0.230 0.000 1.154 41 Y CA -1.307 56.766 58.100 -0.045 0.000 1.055 41 Y CB 1.378 39.797 38.460 -0.068 0.000 1.295 41 Y HN -0.131 nan 8.280 nan 0.000 0.465 42 Q N 0.857 120.772 119.800 0.192 0.000 2.418 42 Q HA 0.726 5.159 4.340 0.154 0.000 0.282 42 Q C -2.339 173.820 176.000 0.266 0.000 1.044 42 Q CA -0.850 54.990 55.803 0.062 0.000 0.813 42 Q CB 2.818 31.606 28.738 0.083 0.000 1.428 42 Q HN 0.770 nan 8.270 nan 0.000 0.402 43 V N 2.733 122.813 119.914 0.277 0.000 2.495 43 V HA 0.871 5.083 4.120 0.154 0.000 0.298 43 V C -0.402 175.809 176.094 0.195 0.000 1.031 43 V CA -0.552 61.892 62.300 0.239 0.000 0.871 43 V CB 1.452 33.399 31.823 0.206 0.000 0.988 43 V HN 0.684 nan 8.190 nan 0.000 0.432 44 V N 1.217 121.231 119.914 0.166 0.000 3.078 44 V HA 0.734 4.946 4.120 0.154 0.000 0.311 44 V C -0.811 175.370 176.094 0.146 0.000 1.138 44 V CA -0.908 61.476 62.300 0.139 0.000 1.007 44 V CB 2.363 34.253 31.823 0.112 0.000 1.045 44 V HN 0.777 nan 8.190 nan 0.000 0.432 45 N N 1.965 120.732 118.700 0.112 0.000 2.501 45 N HA 0.794 5.626 4.740 0.154 0.000 0.245 45 N C -0.534 175.045 175.510 0.115 0.000 0.974 45 N CA 0.471 53.584 53.050 0.104 0.000 0.941 45 N CB 1.174 39.696 38.487 0.059 0.000 1.122 45 N HN 1.349 nan 8.380 nan 0.000 0.507 46 A N 2.819 125.741 122.820 0.170 0.000 2.527 46 A HA 0.502 4.914 4.320 0.154 0.000 0.293 46 A C 0.408 178.051 177.584 0.097 0.000 1.117 46 A CA -0.538 51.557 52.037 0.097 0.000 0.723 46 A CB 0.980 19.973 19.000 -0.011 0.000 1.313 46 A HN 0.592 nan 8.150 nan 0.000 0.411 47 E N -0.773 119.417 120.200 -0.017 0.000 2.158 47 E HA 0.104 4.546 4.350 0.154 0.000 0.191 47 E C 0.257 176.775 176.600 -0.137 0.000 0.982 47 E CA 1.691 58.021 56.400 -0.115 0.000 0.823 47 E CB -0.012 29.484 29.700 -0.340 0.000 0.766 47 E HN 0.850 nan 8.360 nan 0.000 0.468 48 c N -4.221 114.253 118.600 -0.210 0.000 3.292 48 c HA 0.739 5.401 4.570 0.154 0.000 0.338 48 c C 1.387 175.175 174.090 -0.503 0.000 1.323 48 c CA -0.811 55.383 56.329 -0.225 0.000 1.232 48 c CB 0.944 43.297 42.510 -0.262 0.000 1.517 48 c HN 0.137 nan 8.230 nan 0.000 0.470 49 A N 0.393 122.937 122.820 -0.460 0.000 1.898 49 A HA -0.038 4.374 4.320 0.154 0.000 0.216 49 A C 1.456 178.771 177.584 -0.447 0.000 1.181 49 A CA 2.582 54.264 52.037 -0.590 0.000 0.620 49 A CB -0.850 18.032 19.000 -0.198 0.000 0.819 49 A HN 0.985 nan 8.150 nan 0.000 0.442 50 D N -0.328 119.842 120.400 -0.383 0.000 2.116 50 D HA -0.188 4.544 4.640 0.154 0.000 0.193 50 D C 1.886 177.571 176.300 -1.026 0.000 0.998 50 D CA 1.733 55.376 54.000 -0.594 0.000 0.836 50 D CB -0.186 40.310 40.800 -0.506 0.000 0.951 50 D HN 0.553 nan 8.370 nan 0.000 0.449 51 K N 0.457 120.437 120.400 -0.700 0.000 2.097 51 K HA -0.107 4.305 4.320 0.154 0.000 0.206 51 K C 1.807 178.227 176.600 -0.300 0.000 1.049 51 K CA 0.698 56.691 56.287 -0.489 0.000 0.933 51 K CB 0.058 32.518 32.500 -0.066 0.000 0.717 51 K HN 0.003 nan 8.250 nan 0.000 0.442 52 V N 1.619 121.342 119.914 -0.318 0.000 2.358 52 V HA -0.255 3.957 4.120 0.154 0.000 0.246 52 V C 2.292 178.314 176.094 -0.121 0.000 1.047 52 V CA 1.229 63.406 62.300 -0.206 0.000 1.035 52 V CB -0.373 31.277 31.823 -0.289 0.000 0.658 52 V HN 0.328 nan 8.190 nan 0.000 0.452 53 I N -0.438 120.040 120.570 -0.153 0.000 2.252 53 I HA -0.158 4.104 4.170 0.154 0.000 0.245 53 I C 2.452 178.653 176.117 0.140 0.000 1.102 53 I CA 1.766 63.060 61.300 -0.010 0.000 1.385 53 I CB -1.143 36.860 38.000 0.005 0.000 1.064 53 I HN 0.231 nan 8.210 nan 0.000 0.414 54 F N 1.482 121.421 119.950 -0.018 0.000 2.102 54 F HA -0.129 4.423 4.527 0.041 0.000 0.298 54 F C 2.727 178.485 175.800 -0.071 0.000 1.105 54 F CA 0.920 58.899 58.000 -0.034 0.000 1.239 54 F CB -1.734 37.248 39.000 -0.031 0.000 0.991 54 F HN 0.050 nan 8.300 nan 0.000 0.474 55 A N -0.398 122.494 122.820 0.120 0.000 1.933 55 A HA -0.155 4.257 4.320 0.154 0.000 0.218 55 A C 2.276 179.842 177.584 -0.031 0.000 1.175 55 A CA 2.194 54.242 52.037 0.019 0.000 0.628 55 A CB -1.259 17.738 19.000 -0.005 0.000 0.814 55 A HN 0.373 nan 8.150 nan 0.000 0.444 56 T N 0.275 114.810 114.554 -0.032 0.000 2.777 56 T HA -0.051 4.391 4.350 0.154 0.000 0.266 56 T C 1.804 176.436 174.700 -0.112 0.000 1.040 56 T CA 1.425 63.463 62.100 -0.104 0.000 1.141 56 T CB -0.388 68.446 68.868 -0.056 0.000 0.868 56 T HN 0.421 nan 8.240 nan 0.000 0.444 57 I N 0.963 121.516 120.570 -0.028 0.000 2.163 57 I HA -0.164 4.098 4.170 0.154 0.000 0.243 57 I C 2.226 178.306 176.117 -0.061 0.000 1.085 57 I CA 1.018 62.302 61.300 -0.027 0.000 1.347 57 I CB -0.384 37.631 38.000 0.025 0.000 1.044 57 I HN 0.174 nan 8.210 nan 0.000 0.408 58 I N 1.034 121.568 120.570 -0.060 0.000 2.226 58 I HA -0.262 4.000 4.170 0.154 0.000 0.245 58 I C 2.846 178.909 176.117 -0.091 0.000 1.100 58 I CA 1.702 62.954 61.300 -0.080 0.000 1.374 58 I CB -1.618 36.329 38.000 -0.089 0.000 1.057 58 I HN 0.196 nan 8.210 nan 0.000 0.413 59 A N 1.032 123.785 122.820 -0.111 0.000 1.902 59 A HA -0.183 4.229 4.320 0.154 0.000 0.217 59 A C 2.388 179.877 177.584 -0.159 0.000 1.181 59 A CA 1.503 53.457 52.037 -0.138 0.000 0.623 59 A CB -0.761 18.133 19.000 -0.177 0.000 0.818 59 A HN 0.378 nan 8.150 nan 0.000 0.443 60 I N -0.814 119.641 120.570 -0.192 0.000 2.179 60 I HA -0.256 4.006 4.170 0.154 0.000 0.242 60 I C 2.551 178.615 176.117 -0.088 0.000 1.088 60 I CA 1.904 63.101 61.300 -0.172 0.000 1.357 60 I CB -0.240 37.659 38.000 -0.169 0.000 1.051 60 I HN 0.349 nan 8.210 nan 0.000 0.409 61 K N 1.195 121.551 120.400 -0.072 0.000 2.057 61 K HA -0.168 4.244 4.320 0.154 0.000 0.207 61 K C 2.184 178.756 176.600 -0.046 0.000 1.049 61 K CA 1.525 57.784 56.287 -0.048 0.000 0.931 61 K CB -0.145 32.328 32.500 -0.045 0.000 0.714 61 K HN 0.288 nan 8.250 nan 0.000 0.440 62 A N 0.341 123.126 122.820 -0.057 0.000 1.902 62 A HA -0.103 4.309 4.320 0.154 0.000 0.217 62 A C 2.235 179.794 177.584 -0.042 0.000 1.181 62 A CA 1.630 53.637 52.037 -0.049 0.000 0.623 62 A CB -0.657 18.309 19.000 -0.056 0.000 0.818 62 A HN 0.165 nan 8.150 nan 0.000 0.443 63 V N 0.148 120.033 119.914 -0.049 0.000 2.295 63 V HA -0.288 3.924 4.120 0.154 0.000 0.246 63 V C 2.458 178.540 176.094 -0.021 0.000 1.049 63 V CA 2.413 64.692 62.300 -0.036 0.000 1.024 63 V CB -0.680 31.118 31.823 -0.042 0.000 0.648 63 V HN 0.548 nan 8.190 nan 0.000 0.447 64 K N -0.215 120.173 120.400 -0.021 0.000 2.097 64 K HA -0.176 4.236 4.320 0.154 0.000 0.206 64 K C 1.945 178.539 176.600 -0.009 0.000 1.049 64 K CA 1.581 57.863 56.287 -0.008 0.000 0.933 64 K CB -0.142 32.354 32.500 -0.006 0.000 0.717 64 K HN 0.545 nan 8.250 nan 0.000 0.442 65 E N -0.462 119.729 120.200 -0.015 0.000 2.489 65 E HA 0.018 4.460 4.350 0.154 0.000 0.193 65 E C 0.444 177.036 176.600 -0.013 0.000 1.057 65 E CA 0.175 56.567 56.400 -0.013 0.000 0.866 65 E CB 0.400 30.090 29.700 -0.016 0.000 0.916 65 E HN 0.447 nan 8.360 nan 0.000 0.500 66 G N 1.672 110.463 108.800 -0.015 0.000 2.273 66 G HA2 -0.324 3.728 3.960 0.154 0.000 0.280 66 G HA3 -0.324 3.728 3.960 0.154 0.000 0.280 66 G C 0.549 175.439 174.900 -0.017 0.000 1.047 66 G CA 0.475 45.566 45.100 -0.014 0.000 0.869 66 G HN 0.139 nan 8.290 nan 0.000 0.502 67 R N -0.717 119.770 120.500 -0.022 0.000 2.629 67 R HA 0.479 4.911 4.340 0.154 0.000 0.408 67 R C 1.103 177.385 176.300 -0.029 0.000 1.057 67 R CA 0.310 56.396 56.100 -0.024 0.000 1.119 67 R CB 0.197 30.483 30.300 -0.024 0.000 1.403 67 R HN 1.197 nan 8.270 nan 0.000 0.576 68 S N -0.927 114.755 115.700 -0.030 0.000 2.610 68 S HA 0.461 5.023 4.470 0.154 0.000 0.273 68 S C 1.277 175.858 174.600 -0.031 0.000 1.274 68 S CA -0.744 57.435 58.200 -0.035 0.000 1.023 68 S CB 1.087 64.263 63.200 -0.039 0.000 0.962 68 S HN 0.203 nan 8.310 nan 0.000 0.523 69 I N 1.306 121.856 120.570 -0.034 0.000 2.270 69 I HA 0.113 4.375 4.170 0.154 0.000 0.239 69 I C 1.752 177.852 176.117 -0.028 0.000 1.080 69 I CA 0.783 62.065 61.300 -0.030 0.000 1.383 69 I CB -0.711 37.270 38.000 -0.031 0.000 1.097 69 I HN 0.808 nan 8.210 nan 0.000 0.420 70 A N 0.592 123.392 122.820 -0.033 0.000 2.296 70 A HA 0.198 4.610 4.320 0.154 0.000 0.264 70 A C 0.803 178.369 177.584 -0.029 0.000 1.097 70 A CA -0.141 51.877 52.037 -0.032 0.000 0.811 70 A CB 0.365 19.343 19.000 -0.038 0.000 1.072 70 A HN 0.113 nan 8.150 nan 0.000 0.495 71 K N -0.175 120.210 120.400 -0.025 0.000 2.353 71 K HA 0.118 4.530 4.320 0.154 0.000 0.195 71 K C 0.460 177.052 176.600 -0.013 0.000 1.031 71 K CA 0.998 57.274 56.287 -0.018 0.000 1.079 71 K CB -0.008 32.484 32.500 -0.014 0.000 0.857 71 K HN 0.894 nan 8.250 nan 0.000 0.535 72 T N -3.504 111.041 114.554 -0.016 0.000 2.916 72 T HA 0.362 4.804 4.350 0.154 0.000 0.292 72 T C 1.360 176.048 174.700 -0.020 0.000 1.055 72 T CA -0.814 61.285 62.100 -0.003 0.000 1.009 72 T CB 1.874 70.745 68.868 0.005 0.000 1.118 72 T HN -0.255 nan 8.240 nan 0.000 0.497 73 V N 1.820 121.731 119.914 -0.005 0.000 2.295 73 V HA -0.036 4.176 4.120 0.154 0.000 0.246 73 V C -0.684 175.360 176.094 -0.082 0.000 1.049 73 V CA 1.565 63.804 62.300 -0.101 0.000 1.024 73 V CB -1.651 30.015 31.823 -0.261 0.000 0.648 73 V HN 0.729 nan 8.190 nan 0.000 0.447 74 P HA -0.116 nan 4.420 nan 0.000 0.215 74 P C 1.740 179.009 177.300 -0.051 0.000 1.153 74 P CA 1.880 64.976 63.100 -0.006 0.000 0.853 74 P CB -0.328 31.344 31.700 -0.048 0.000 0.788 75 G N -0.112 108.657 108.800 -0.053 0.000 2.418 75 G HA2 -0.273 3.779 3.960 0.154 0.000 0.217 75 G HA3 -0.273 3.779 3.960 0.154 0.000 0.217 75 G C 1.651 176.518 174.900 -0.054 0.000 1.158 75 G CA 0.757 45.824 45.100 -0.056 0.000 0.771 75 G HN 0.250 nan 8.290 nan 0.000 0.545 76 E N 0.308 120.471 120.200 -0.062 0.000 2.208 76 E HA 0.030 4.472 4.350 0.154 0.000 0.193 76 E C 2.390 178.945 176.600 -0.074 0.000 0.988 76 E CA 0.330 56.690 56.400 -0.068 0.000 0.828 76 E CB -0.276 29.378 29.700 -0.078 0.000 0.763 76 E HN 0.522 nan 8.360 nan 0.000 0.478 77 I N 0.083 120.602 120.570 -0.086 0.000 2.179 77 I HA -0.299 3.963 4.170 0.154 0.000 0.242 77 I C 2.093 178.187 176.117 -0.038 0.000 1.088 77 I CA 0.971 62.228 61.300 -0.071 0.000 1.357 77 I CB -0.228 37.731 38.000 -0.067 0.000 1.051 77 I HN 0.180 nan 8.210 nan 0.000 0.409 78 L N -0.327 120.877 121.223 -0.032 0.000 2.046 78 L HA -0.197 4.236 4.340 0.154 0.000 0.208 78 L C 2.567 179.425 176.870 -0.020 0.000 1.077 78 L CA 0.997 55.826 54.840 -0.019 0.000 0.747 78 L CB -0.674 41.371 42.059 -0.024 0.000 0.896 78 L HN 0.082 nan 8.230 nan 0.000 0.432 79 V N -0.328 119.568 119.914 -0.030 0.000 2.295 79 V HA -0.228 3.984 4.120 0.154 0.000 0.246 79 V C 2.716 178.793 176.094 -0.028 0.000 1.049 79 V CA 1.592 63.875 62.300 -0.029 0.000 1.024 79 V CB -0.584 31.219 31.823 -0.035 0.000 0.648 79 V HN 0.412 nan 8.190 nan 0.000 0.447 80 R N -0.454 120.025 120.500 -0.035 0.000 2.090 80 R HA -0.029 4.403 4.340 0.154 0.000 0.228 80 R C 2.118 178.406 176.300 -0.019 0.000 1.110 80 R CA 1.069 57.148 56.100 -0.034 0.000 0.973 80 R CB -0.975 29.298 30.300 -0.046 0.000 0.869 80 R HN 0.431 nan 8.270 nan 0.000 0.440 81 L N 1.215 122.430 121.223 -0.013 0.000 2.072 81 L HA -0.087 4.345 4.340 0.154 0.000 0.205 81 L C 2.218 179.093 176.870 0.009 0.000 1.079 81 L CA 2.032 56.872 54.840 0.000 0.000 0.752 81 L CB -0.575 41.484 42.059 0.000 0.000 0.906 81 L HN 0.182 nan 8.230 nan 0.000 0.436 82 S N -1.076 114.626 115.700 0.004 0.000 2.414 82 S HA 0.167 4.729 4.470 0.154 0.000 0.227 82 S C 1.701 176.301 174.600 0.000 0.000 1.022 82 S CA 0.457 58.661 58.200 0.008 0.000 0.958 82 S CB -0.580 62.623 63.200 0.005 0.000 0.797 82 S HN 0.840 nan 8.310 nan 0.000 0.493 83 G N 1.565 110.360 108.800 -0.009 0.000 2.143 83 G HA2 -0.204 3.848 3.960 0.154 0.000 0.248 83 G HA3 -0.204 3.848 3.960 0.154 0.000 0.248 83 G C -0.348 174.544 174.900 -0.014 0.000 0.991 83 G CA 0.069 45.160 45.100 -0.015 0.000 0.689 83 G HN 0.560 nan 8.290 nan 0.000 0.522 84 N N -0.186 118.507 118.700 -0.012 0.000 2.417 84 N HA 0.402 5.234 4.740 0.154 0.000 0.274 84 N C 1.208 176.708 175.510 -0.016 0.000 0.987 84 N CA -0.638 52.405 53.050 -0.012 0.000 0.912 84 N CB 1.248 39.731 38.487 -0.008 0.000 1.177 84 N HN 0.246 nan 8.380 nan 0.000 0.490 85 R N 0.725 121.214 120.500 -0.017 0.000 2.189 85 R HA -0.001 4.431 4.340 0.154 0.000 0.218 85 R C 0.178 176.466 176.300 -0.020 0.000 1.074 85 R CA 0.804 56.892 56.100 -0.020 0.000 0.991 85 R CB 0.227 30.516 30.300 -0.019 0.000 0.883 85 R HN 0.511 nan 8.270 nan 0.000 0.457 86 Q N 0.805 120.595 119.800 -0.017 0.000 2.314 86 Q HA 0.124 4.556 4.340 0.154 0.000 0.257 86 Q C 0.861 176.849 176.000 -0.020 0.000 0.975 86 Q CA -0.227 55.566 55.803 -0.017 0.000 0.933 86 Q CB 1.402 30.132 28.738 -0.014 0.000 1.195 86 Q HN 0.223 nan 8.270 nan 0.000 0.426 87 I N 2.873 123.428 120.570 -0.024 0.000 2.208 87 I HA -0.389 3.874 4.170 0.154 0.000 0.245 87 I C 2.242 178.342 176.117 -0.029 0.000 1.097 87 I CA 1.524 62.806 61.300 -0.030 0.000 1.363 87 I CB -0.252 37.726 38.000 -0.038 0.000 1.051 87 I HN 0.631 nan 8.210 nan 0.000 0.413 88 K N 0.535 120.919 120.400 -0.026 0.000 2.063 88 K HA -0.199 4.213 4.320 0.154 0.000 0.208 88 K C 1.769 178.360 176.600 -0.015 0.000 1.048 88 K CA 1.389 57.663 56.287 -0.022 0.000 0.928 88 K CB -0.364 32.125 32.500 -0.018 0.000 0.713 88 K HN 0.253 nan 8.250 nan 0.000 0.442 89 E N 0.988 121.181 120.200 -0.012 0.000 2.112 89 E HA -0.044 4.398 4.350 0.154 0.000 0.190 89 E C 2.251 178.848 176.600 -0.004 0.000 0.979 89 E CA 1.126 57.523 56.400 -0.006 0.000 0.814 89 E CB -0.184 29.513 29.700 -0.006 0.000 0.762 89 E HN 0.470 nan 8.360 nan 0.000 0.460 90 A N 1.418 124.233 122.820 -0.009 0.000 1.908 90 A HA -0.165 4.247 4.320 0.154 0.000 0.218 90 A C 2.319 179.902 177.584 -0.002 0.000 1.181 90 A CA 1.162 53.196 52.037 -0.006 0.000 0.627 90 A CB -0.714 18.278 19.000 -0.014 0.000 0.818 90 A HN 0.171 nan 8.150 nan 0.000 0.445 91 I N -0.446 120.118 120.570 -0.009 0.000 2.208 91 I HA -0.300 3.962 4.170 0.154 0.000 0.245 91 I C 2.435 178.558 176.117 0.010 0.000 1.097 91 I CA 1.661 62.958 61.300 -0.005 0.000 1.363 91 I CB -0.233 37.752 38.000 -0.025 0.000 1.051 91 I HN 0.309 nan 8.210 nan 0.000 0.413 92 K N 0.165 120.569 120.400 0.007 0.000 2.097 92 K HA -0.208 4.204 4.320 0.154 0.000 0.206 92 K C 2.406 179.017 176.600 0.019 0.000 1.049 92 K CA 1.448 57.742 56.287 0.013 0.000 0.933 92 K CB -0.168 32.337 32.500 0.008 0.000 0.717 92 K HN 0.074 nan 8.250 nan 0.000 0.442 93 K N 0.689 121.100 120.400 0.019 0.000 2.098 93 K HA -0.021 4.391 4.320 0.154 0.000 0.203 93 K C 1.741 178.361 176.600 0.033 0.000 1.051 93 K CA 1.207 57.509 56.287 0.025 0.000 0.957 93 K CB 0.184 32.697 32.500 0.021 0.000 0.738 93 K HN 0.243 nan 8.250 nan 0.000 0.447 94 V N -2.829 117.105 119.914 0.033 0.000 3.398 94 V HA 0.541 4.754 4.120 0.154 0.000 0.298 94 V C 0.899 177.026 176.094 0.055 0.000 1.496 94 V CA 0.041 62.367 62.300 0.044 0.000 1.044 94 V CB -0.166 31.681 31.823 0.039 0.000 0.880 94 V HN 0.295 nan 8.190 nan 0.000 0.443 95 G N 1.080 109.911 108.800 0.051 0.000 2.614 95 G HA2 0.473 4.525 3.960 0.154 0.000 0.239 95 G HA3 0.473 4.525 3.960 0.154 0.000 0.239 95 G C 0.473 175.432 174.900 0.098 0.000 1.240 95 G CA 0.144 45.290 45.100 0.076 0.000 0.842 95 G HN 1.183 nan 8.290 nan 0.000 0.584 96 A N 0.599 123.515 122.820 0.161 0.000 2.565 96 A HA 0.487 4.899 4.320 0.154 0.000 0.237 96 A C 0.607 178.221 177.584 0.049 0.000 1.053 96 A CA 0.290 52.394 52.037 0.112 0.000 0.755 96 A CB 0.183 19.273 19.000 0.150 0.000 0.980 96 A HN 0.707 nan 8.150 nan 0.000 0.506 97 K N 1.567 121.951 120.400 -0.027 0.000 2.464 97 K HA 0.326 4.738 4.320 0.154 0.000 0.253 97 K C -0.432 176.063 176.600 -0.174 0.000 0.933 97 K CA -0.790 55.460 56.287 -0.062 0.000 0.801 97 K CB 1.915 34.396 32.500 -0.032 0.000 1.271 97 K HN 0.970 nan 8.250 nan 0.000 0.430 98 E N 0.742 120.824 120.200 -0.196 0.000 2.765 98 E HA 0.221 4.663 4.350 0.154 0.000 0.256 98 E C 0.667 176.971 176.600 -0.494 0.000 0.935 98 E CA 1.734 57.921 56.400 -0.354 0.000 0.954 98 E CB -0.057 29.515 29.700 -0.214 0.000 0.908 98 E HN 0.870 nan 8.360 nan 0.000 0.500 99 G N 3.860 111.973 108.800 -1.145 0.000 2.295 99 G HA2 -0.174 3.878 3.960 0.154 0.000 0.195 99 G HA3 -0.174 3.878 3.960 0.154 0.000 0.195 99 G C -1.133 173.359 174.900 -0.680 0.000 1.269 99 G CA -0.503 43.853 45.100 -1.241 0.000 1.170 99 G HN 0.584 nan 8.290 nan 0.000 0.511 100 E N 1.447 121.637 120.200 -0.018 0.000 2.259 100 E HA 0.444 4.886 4.350 0.154 0.000 0.281 100 E C -0.130 176.418 176.600 -0.087 0.000 1.037 100 E CA -0.182 56.240 56.400 0.037 0.000 0.854 100 E CB 0.663 30.410 29.700 0.078 0.000 1.051 100 E HN 0.410 nan 8.360 nan 0.000 0.409 101 N N 1.829 120.437 118.700 -0.153 0.000 2.571 101 N HA 0.338 5.170 4.740 0.154 0.000 0.273 101 N C -1.366 174.008 175.510 -0.227 0.000 1.340 101 N CA -0.623 52.366 53.050 -0.101 0.000 0.789 101 N CB 1.350 39.788 38.487 -0.082 0.000 1.514 101 N HN 0.297 nan 8.380 nan 0.000 0.499 102 Y N 0.528 120.831 120.300 0.006 0.000 2.364 102 Y HA 0.509 5.160 4.550 0.168 0.000 0.340 102 Y C 0.148 176.068 175.900 0.034 0.000 0.975 102 Y CA -0.623 57.486 58.100 0.015 0.000 1.089 102 Y CB 1.537 40.005 38.460 0.015 0.000 1.192 102 Y HN 0.221 nan 8.280 nan 0.000 0.454 103 I N 4.448 125.108 120.570 0.149 0.000 2.336 103 I HA 0.417 4.679 4.170 0.154 0.000 0.292 103 I C -0.851 175.366 176.117 0.167 0.000 0.991 103 I CA -0.833 60.548 61.300 0.136 0.000 1.227 103 I CB 1.032 39.051 38.000 0.032 0.000 1.366 103 I HN 0.235 nan 8.210 nan 0.000 0.466 104 V N 4.718 124.756 119.914 0.207 0.000 2.604 104 V HA 0.582 4.794 4.120 0.154 0.000 0.305 104 V C 0.124 176.373 176.094 0.258 0.000 1.043 104 V CA -0.449 61.980 62.300 0.214 0.000 0.888 104 V CB 2.126 34.077 31.823 0.213 0.000 0.995 104 V HN 0.887 nan 8.190 nan 0.000 0.429 105 T N 1.240 115.916 114.554 0.202 0.000 2.916 105 T HA 0.938 5.380 4.350 0.154 0.000 0.292 105 T C -0.866 173.944 174.700 0.182 0.000 1.055 105 T CA -0.619 61.535 62.100 0.091 0.000 1.009 105 T CB 2.241 71.094 68.868 -0.026 0.000 1.118 105 T HN 0.803 nan 8.240 nan 0.000 0.497 106 F N -2.033 117.960 119.950 0.071 0.000 2.831 106 F HA 0.836 5.455 4.527 0.153 0.000 0.318 106 F C 0.256 176.088 175.800 0.053 0.000 1.174 106 F CA -0.386 57.647 58.000 0.055 0.000 0.918 106 F CB 0.625 39.654 39.000 0.047 0.000 1.364 106 F HN 1.293 nan 8.300 nan 0.000 0.475 107 G N -0.209 108.756 108.800 0.274 0.000 2.782 107 G HA2 0.254 4.306 3.960 0.154 0.000 0.228 107 G HA3 0.254 4.306 3.960 0.154 0.000 0.228 107 G C 0.394 175.331 174.900 0.062 0.000 1.372 107 G CA 0.817 46.001 45.100 0.140 0.000 0.862 107 G HN 1.800 nan 8.290 nan 0.000 0.547 108 E N -0.323 119.904 120.200 0.045 0.000 2.130 108 E HA -0.206 4.237 4.350 0.154 0.000 0.196 108 E C 1.664 178.275 176.600 0.019 0.000 0.998 108 E CA 2.010 58.430 56.400 0.033 0.000 0.806 108 E CB -0.343 nan 29.700 nan 0.000 0.738 108 E HN 0.701 nan 8.360 nan 0.000 0.459 109 N N -0.797 117.903 118.700 0.001 0.000 2.467 109 N HA 0.473 5.305 4.740 0.154 0.000 0.278 109 N C 1.277 176.775 175.510 -0.020 0.000 1.306 109 N CA 0.597 53.645 53.050 -0.004 0.000 0.905 109 N CB 1.081 39.566 38.487 -0.004 0.000 1.236 109 N HN 0.422 nan 8.380 nan 0.000 0.509 110 A N 1.233 124.044 122.820 -0.014 0.000 1.873 110 A HA -0.237 4.175 4.320 0.154 0.000 0.218 110 A C 2.406 179.981 177.584 -0.016 0.000 1.193 110 A CA 2.441 54.465 52.037 -0.022 0.000 0.629 110 A CB -0.626 18.391 19.000 0.029 0.000 0.826 110 A HN 0.445 nan 8.150 nan 0.000 0.447 111 S N 0.031 115.731 115.700 0.000 0.000 2.368 111 S HA 0.045 4.607 4.470 0.154 0.000 0.224 111 S C 2.132 176.723 174.600 -0.016 0.000 1.029 111 S CA 1.501 59.700 58.200 -0.002 0.000 0.988 111 S CB -0.742 62.463 63.200 0.008 0.000 0.838 111 S HN 1.009 nan 8.310 nan 0.000 0.462 112 A N 1.630 124.442 122.820 -0.014 0.000 1.933 112 A HA 0.110 4.522 4.320 0.154 0.000 0.218 112 A C 2.247 179.812 177.584 -0.032 0.000 1.175 112 A CA 1.518 53.545 52.037 -0.016 0.000 0.628 112 A CB -0.884 18.114 19.000 -0.004 0.000 0.814 112 A HN 0.559 nan 8.150 nan 0.000 0.444 113 L N -0.780 120.415 121.223 -0.046 0.000 2.056 113 L HA -0.091 4.341 4.340 0.154 0.000 0.207 113 L C 2.214 178.987 176.870 -0.162 0.000 1.078 113 L CA 1.926 56.714 54.840 -0.086 0.000 0.749 113 L CB -0.580 41.424 42.059 -0.092 0.000 0.901 113 L HN 0.358 nan 8.230 nan 0.000 0.433 114 L N -0.416 120.735 121.223 -0.120 0.000 2.017 114 L HA -0.225 4.207 4.340 0.154 0.000 0.208 114 L C 2.567 179.359 176.870 -0.130 0.000 1.073 114 L CA 2.162 56.924 54.840 -0.130 0.000 0.745 114 L CB -1.001 41.023 42.059 -0.059 0.000 0.894 114 L HN 0.572 nan 8.230 nan 0.000 0.432 115 Q N -0.328 119.423 119.800 -0.082 0.000 2.096 115 Q HA -0.308 4.124 4.340 0.154 0.000 0.204 115 Q C 2.364 178.319 176.000 -0.075 0.000 0.982 115 Q CA 2.323 58.089 55.803 -0.063 0.000 0.850 115 Q CB -0.205 28.513 28.738 -0.033 0.000 0.901 115 Q HN 0.604 nan 8.270 nan 0.000 0.422 116 K N 0.225 120.578 120.400 -0.078 0.000 2.002 116 K HA -0.169 4.244 4.320 0.154 0.000 0.209 116 K C 2.090 178.620 176.600 -0.118 0.000 1.048 116 K CA 1.586 57.851 56.287 -0.038 0.000 0.930 116 K CB -0.235 32.291 32.500 0.044 0.000 0.714 116 K HN 0.275 nan 8.250 nan 0.000 0.438 117 I N 1.385 121.708 120.570 -0.412 0.000 2.151 117 I HA -0.346 3.916 4.170 0.154 0.000 0.243 117 I C 2.327 178.266 176.117 -0.297 0.000 1.080 117 I CA 1.325 62.218 61.300 -0.679 0.000 1.339 117 I CB -0.259 37.206 38.000 -0.893 0.000 1.039 117 I HN 0.209 nan 8.210 nan 0.000 0.409 118 L N -0.376 120.725 121.223 -0.204 0.000 2.005 118 L HA -0.191 4.241 4.340 0.154 0.000 0.207 118 L C 2.720 179.550 176.870 -0.067 0.000 1.072 118 L CA 1.348 56.117 54.840 -0.118 0.000 0.744 118 L CB -0.625 41.381 42.059 -0.089 0.000 0.895 118 L HN 0.183 nan 8.230 nan 0.000 0.433 119 S N -0.383 115.287 115.700 -0.050 0.000 2.348 119 S HA -0.197 4.365 4.470 0.154 0.000 0.221 119 S C 2.065 176.666 174.600 0.001 0.000 1.033 119 S CA 2.000 60.189 58.200 -0.019 0.000 1.010 119 S CB -0.547 62.647 63.200 -0.010 0.000 0.891 119 S HN 0.642 nan 8.310 nan 0.000 0.442 120 T N 1.286 115.854 114.554 0.024 0.000 2.788 120 T HA 0.042 4.484 4.350 0.154 0.000 0.268 120 T C 1.456 176.184 174.700 0.047 0.000 1.044 120 T CA 0.955 63.093 62.100 0.063 0.000 1.139 120 T CB -0.522 68.443 68.868 0.162 0.000 0.867 120 T HN 0.320 nan 8.240 nan 0.000 0.454 121 L N 0.475 121.713 121.223 0.024 0.000 2.611 121 L HA 0.266 4.698 4.340 0.154 0.000 0.229 121 L C 0.260 177.126 176.870 -0.006 0.000 1.137 121 L CA -0.163 54.683 54.840 0.009 0.000 0.901 121 L CB -0.497 41.556 42.059 -0.011 0.000 1.098 121 L HN 0.079 nan 8.230 nan 0.000 0.456 122 E N 0.975 121.172 120.200 -0.006 0.000 2.238 122 E HA -0.223 4.219 4.350 0.154 0.000 0.219 122 E C -0.047 176.552 176.600 -0.002 0.000 1.275 122 E CA 0.795 57.193 56.400 -0.004 0.000 0.714 122 E CB -1.672 28.030 29.700 0.004 0.000 1.154 122 E HN 0.470 nan 8.360 nan 0.000 0.363 123 I N 0.681 121.240 120.570 -0.018 0.000 2.471 123 I HA -0.012 4.250 4.170 0.154 0.000 0.286 123 I C 1.054 177.173 176.117 0.003 0.000 1.079 123 I CA -0.206 61.085 61.300 -0.015 0.000 1.398 123 I CB 0.474 38.440 38.000 -0.057 0.000 1.403 123 I HN -0.103 nan 8.210 nan 0.000 0.530 124 K N 7.146 127.571 120.400 0.042 0.000 2.349 124 K HA 0.152 4.564 4.320 0.154 0.000 0.288 124 K C -0.420 176.196 176.600 0.027 0.000 1.058 124 K CA 0.002 56.312 56.287 0.039 0.000 0.953 124 K CB 0.471 33.008 32.500 0.062 0.000 0.997 124 K HN 0.435 nan 8.250 nan 0.000 0.477 125 E N 3.322 123.521 120.200 -0.001 0.000 2.313 125 E HA 0.252 4.694 4.350 0.154 0.000 0.272 125 E C -0.643 175.947 176.600 -0.018 0.000 1.038 125 E CA -0.750 55.641 56.400 -0.016 0.000 0.863 125 E CB 0.979 30.667 29.700 -0.021 0.000 1.060 125 E HN 0.330 nan 8.360 nan 0.000 0.402 126 L N 1.254 122.456 121.223 -0.035 0.000 2.286 126 L HA 0.230 4.662 4.340 0.154 0.000 0.265 126 L C 0.093 176.941 176.870 -0.036 0.000 1.012 126 L CA -0.534 54.283 54.840 -0.038 0.000 0.818 126 L CB 1.517 43.549 42.059 -0.044 0.000 1.337 126 L HN 0.496 nan 8.230 nan 0.000 0.438 127 E N 0.788 120.973 120.200 -0.025 0.000 2.480 127 E HA 0.046 4.488 4.350 0.154 0.000 0.258 127 E C -0.753 175.851 176.600 0.006 0.000 0.984 127 E CA -0.439 55.956 56.400 -0.007 0.000 0.930 127 E CB 0.556 30.254 29.700 -0.004 0.000 0.936 127 E HN 0.313 nan 8.360 nan 0.000 0.466 128 L N 4.644 125.888 121.223 0.035 0.000 2.513 128 L HA 0.032 4.465 4.340 0.154 0.000 0.272 128 L C -0.101 176.827 176.870 0.097 0.000 1.187 128 L CA 0.965 55.864 54.840 0.099 0.000 0.895 128 L CB 0.694 42.815 42.059 0.104 0.000 1.147 128 L HN 0.572 nan 8.230 nan 0.000 0.483 129 E N 4.452 124.745 120.200 0.155 0.000 2.133 129 E HA 0.298 4.740 4.350 0.154 0.000 0.274 129 E C -0.642 175.991 176.600 0.056 0.000 0.930 129 E CA -0.868 55.589 56.400 0.094 0.000 0.770 129 E CB 0.640 30.398 29.700 0.096 0.000 1.104 129 E HN 0.383 nan 8.360 nan 0.000 0.403 130 R N 2.259 122.769 120.500 0.017 0.000 2.539 130 R HA 0.211 4.644 4.340 0.154 0.000 0.275 130 R C -0.401 175.875 176.300 -0.040 0.000 1.077 130 R CA -0.458 55.634 56.100 -0.013 0.000 1.097 130 R CB 0.504 30.809 30.300 0.007 0.000 1.018 130 R HN 0.601 nan 8.270 nan 0.000 0.483 131 c N 2.555 121.119 118.600 -0.061 0.000 2.653 131 c HA 0.071 4.733 4.570 0.154 0.000 0.421 131 c C 0.792 174.901 174.090 0.032 0.000 1.334 131 c CA -0.644 55.658 56.329 -0.045 0.000 1.885 131 c CB -0.194 42.354 42.510 0.063 0.000 2.645 131 c HN 0.610 nan 8.230 nan 0.000 0.601 132 D N 0.928 121.354 120.400 0.044 0.000 2.363 132 D HA 0.030 4.762 4.640 0.154 0.000 0.240 132 D C 0.972 177.341 176.300 0.115 0.000 1.236 132 D CA -0.388 53.654 54.000 0.070 0.000 0.927 132 D CB 0.521 41.359 40.800 0.064 0.000 1.150 132 D HN 0.372 nan 8.370 nan 0.000 0.458 133 L N 0.892 122.167 121.223 0.087 0.000 2.141 133 L HA -0.135 4.297 4.340 0.154 0.000 0.209 133 L C 2.138 179.068 176.870 0.099 0.000 1.094 133 L CA 1.664 56.557 54.840 0.087 0.000 0.763 133 L CB -0.657 41.434 42.059 0.052 0.000 0.908 133 L HN 0.530 nan 8.230 nan 0.000 0.437 134 E N -1.606 118.653 120.200 0.098 0.000 2.051 134 E HA -0.327 4.116 4.350 0.154 0.000 0.192 134 E C 2.235 178.904 176.600 0.116 0.000 0.991 134 E CA 1.631 58.085 56.400 0.090 0.000 0.799 134 E CB -0.457 29.292 29.700 0.083 0.000 0.748 134 E HN 0.596 nan 8.360 nan 0.000 0.449 135 Y N 0.442 120.769 120.300 0.045 0.000 2.242 135 Y HA -0.093 4.529 4.550 0.120 0.000 0.291 135 Y C 2.163 178.115 175.900 0.086 0.000 1.137 135 Y CA 1.605 59.735 58.100 0.049 0.000 1.181 135 Y CB -0.279 38.196 38.460 0.025 0.000 0.989 135 Y HN 0.193 nan 8.280 nan 0.000 0.527 136 A N 0.412 123.398 122.820 0.276 0.000 1.930 136 A HA -0.174 4.238 4.320 0.154 0.000 0.217 136 A C 2.295 180.046 177.584 0.278 0.000 1.175 136 A CA 1.674 53.897 52.037 0.309 0.000 0.627 136 A CB -0.638 18.532 19.000 0.283 0.000 0.815 136 A HN 0.353 nan 8.150 nan 0.000 0.443 137 K N 0.382 120.867 120.400 0.142 0.000 2.032 137 K HA -0.164 4.248 4.320 0.154 0.000 0.209 137 K C 1.893 178.550 176.600 0.095 0.000 1.048 137 K CA 1.936 58.276 56.287 0.088 0.000 0.927 137 K CB -0.296 32.223 32.500 0.032 0.000 0.712 137 K HN 0.502 nan 8.250 nan 0.000 0.441 138 K N -0.102 120.299 120.400 0.002 0.000 2.057 138 K HA -0.072 4.340 4.320 0.154 0.000 0.206 138 K C 2.188 178.751 176.600 -0.060 0.000 1.050 138 K CA 1.188 57.430 56.287 -0.075 0.000 0.935 138 K CB -0.148 32.216 32.500 -0.226 0.000 0.715 138 K HN 0.198 nan 8.250 nan 0.000 0.439 139 A N 0.795 123.573 122.820 -0.069 0.000 1.902 139 A HA -0.177 4.235 4.320 0.154 0.000 0.217 139 A C 1.986 179.727 177.584 0.262 0.000 1.181 139 A CA 1.176 53.251 52.037 0.063 0.000 0.623 139 A CB -0.666 18.412 19.000 0.130 0.000 0.818 139 A HN 0.371 nan 8.150 nan 0.000 0.443 140 F N 1.481 121.537 119.950 0.176 0.000 2.113 140 F HA -0.186 4.423 4.527 0.138 0.000 0.297 140 F C 2.492 178.252 175.800 -0.067 0.000 1.103 140 F CA 2.052 60.018 58.000 -0.057 0.000 1.248 140 F CB -0.200 38.674 39.000 -0.209 0.000 0.999 140 F HN 0.511 nan 8.300 nan 0.000 0.475 141 E N -0.628 119.705 120.200 0.222 0.000 2.153 141 E HA -0.237 4.205 4.350 0.154 0.000 0.194 141 E C 1.425 178.009 176.600 -0.026 0.000 0.988 141 E CA 1.572 58.031 56.400 0.098 0.000 0.811 141 E CB -0.592 29.164 29.700 0.094 0.000 0.746 141 E HN 0.364 nan 8.360 nan 0.000 0.466 142 D N 0.618 121.001 120.400 -0.028 0.000 2.178 142 D HA -0.037 4.695 4.640 0.154 0.000 0.202 142 D C 1.836 178.090 176.300 -0.078 0.000 0.974 142 D CA 0.809 54.780 54.000 -0.047 0.000 0.841 142 D CB 0.115 40.892 40.800 -0.040 0.000 0.953 142 D HN 0.302 nan 8.370 nan 0.000 0.478 143 I N -0.626 119.870 120.570 -0.123 0.000 3.172 143 I HA 0.164 4.426 4.170 0.154 0.000 0.278 143 I C 0.863 176.819 176.117 -0.268 0.000 1.174 143 I CA 0.054 61.265 61.300 -0.149 0.000 1.445 143 I CB 0.318 38.277 38.000 -0.069 0.000 1.175 143 I HN -0.155 nan 8.210 nan 0.000 0.447 144 A N 0.000 122.534 122.820 -0.477 0.000 2.254 144 A HA 0.000 4.412 4.320 0.154 0.000 0.244 144 A CA 0.000 51.715 52.037 -0.537 0.000 0.836 144 A CB 0.000 18.297 19.000 -1.171 0.000 0.831 144 A HN 0.000 nan 8.150 nan 0.000 0.486