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 1gfw_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIE 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.004 0.000 1.055 29 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 29 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 30 G N -0.285 108.513 108.800 -0.004 0.000 2.887 30 G HA2 0.680 4.640 3.960 -0.000 0.000 0.277 30 G HA3 0.680 4.640 3.960 -0.000 0.000 0.277 30 G C -0.313 174.585 174.900 -0.004 0.000 1.346 30 G CA -1.352 43.746 45.100 -0.003 0.000 1.058 30 G HN 0.921 nan 8.290 nan 0.000 0.535 31 I N 0.896 121.464 120.570 -0.003 0.000 2.826 31 I HA 0.074 4.244 4.170 -0.000 0.000 0.295 31 I C 0.560 176.674 176.117 -0.004 0.000 1.213 31 I CA 0.378 61.676 61.300 -0.004 0.000 1.436 31 I CB 0.618 38.616 38.000 -0.003 0.000 1.348 31 I HN 0.329 nan 8.210 nan 0.000 0.570 32 S N 7.128 122.825 115.700 -0.005 0.000 2.577 32 S HA 0.610 5.080 4.470 -0.000 0.000 0.294 32 S C -0.355 174.241 174.600 -0.007 0.000 1.161 32 S CA -0.989 57.208 58.200 -0.006 0.000 1.143 32 S CB 0.362 63.559 63.200 -0.005 0.000 0.991 32 S HN 0.474 nan 8.310 nan 0.000 0.475 33 L N 1.791 123.009 121.223 -0.008 0.000 2.482 33 L HA 0.608 4.947 4.340 -0.000 0.000 0.242 33 L C 0.392 177.253 176.870 -0.015 0.000 1.210 33 L CA -0.568 54.265 54.840 -0.011 0.000 0.819 33 L CB 0.254 42.307 42.059 -0.011 0.000 1.203 33 L HN 0.614 nan 8.230 nan 0.000 0.495 34 D N -0.827 119.559 120.400 -0.023 0.000 3.709 34 D HA 0.057 4.697 4.640 -0.000 0.000 0.246 34 D C -0.386 175.879 176.300 -0.058 0.000 1.445 34 D CA -0.181 53.800 54.000 -0.032 0.000 0.861 34 D CB -0.108 40.676 40.800 -0.026 0.000 1.433 34 D HN 0.545 nan 8.370 nan 0.000 0.723 35 N N -0.185 118.484 118.700 -0.052 0.000 2.270 35 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 35 N C -0.137 175.321 175.510 -0.087 0.000 1.117 35 N CA -0.081 52.929 53.050 -0.067 0.000 0.845 35 N CB 0.617 39.081 38.487 -0.037 0.000 0.980 35 N HN 0.213 nan 8.380 nan 0.000 0.486 36 S N -0.545 115.104 115.700 -0.085 0.000 2.536 36 S HA 0.335 4.805 4.470 -0.000 0.000 0.271 36 S C -0.934 173.644 174.600 -0.036 0.000 1.134 36 S CA -0.907 57.260 58.200 -0.056 0.000 0.897 36 S CB 0.864 64.078 63.200 0.023 0.000 1.094 36 S HN 0.019 nan 8.310 nan 0.000 0.473 37 Y N 2.034 122.370 120.300 0.060 0.000 2.610 37 Y HA 0.216 4.766 4.550 -0.000 0.000 0.332 37 Y C 1.222 177.179 175.900 0.096 0.000 1.201 37 Y CA 0.223 58.372 58.100 0.082 0.000 1.465 37 Y CB 0.618 39.132 38.460 0.089 0.000 1.283 37 Y HN 0.713 nan 8.280 nan 0.000 0.563 38 K N 4.135 124.718 120.400 0.306 0.000 2.351 38 K HA 0.033 4.353 4.320 -0.000 0.000 0.287 38 K C -0.112 176.665 176.600 0.296 0.000 1.068 38 K CA -0.032 56.390 56.287 0.225 0.000 0.998 38 K CB 0.110 32.724 32.500 0.190 0.000 0.968 38 K HN 0.686 nan 8.250 nan 0.000 0.464 39 M N 3.550 123.265 119.600 0.192 0.000 2.560 39 M HA 0.046 4.526 4.480 -0.000 0.000 0.297 39 M C -0.249 176.120 176.300 0.115 0.000 1.201 39 M CA 0.140 55.542 55.300 0.169 0.000 0.973 39 M CB -0.058 32.615 32.600 0.120 0.000 1.401 39 M HN 0.534 nan 8.290 nan 0.000 0.497 40 D N -1.428 119.018 120.400 0.075 0.000 2.463 40 D HA 0.056 4.696 4.640 -0.000 0.000 0.224 40 D C -0.130 176.155 176.300 -0.025 0.000 1.174 40 D CA -0.273 53.727 54.000 0.000 0.000 0.829 40 D CB -0.333 40.437 40.800 -0.049 0.000 0.993 40 D HN 0.057 nan 8.370 nan 0.000 0.497 41 Y N 1.044 121.344 120.300 0.000 0.000 2.457 41 Y HA 0.150 4.699 4.550 -0.001 0.000 0.341 41 Y C -0.726 175.165 175.900 -0.015 0.000 1.240 41 Y CA -1.767 56.333 58.100 0.000 0.000 1.437 41 Y CB 0.251 38.717 38.460 0.009 0.000 1.328 41 Y HN -0.124 nan 8.280 nan 0.000 0.588 42 P HA -0.223 nan 4.420 nan 0.000 0.219 42 P C -0.762 176.567 177.300 0.047 0.000 1.151 42 P CA 1.704 64.846 63.100 0.070 0.000 0.850 42 P CB 0.270 32.011 31.700 0.067 0.000 0.784 43 E N -1.863 118.373 120.200 0.060 0.000 2.293 43 E HA 0.301 4.651 4.350 -0.000 0.000 0.270 43 E C 0.698 177.267 176.600 -0.052 0.000 0.879 43 E CA -0.940 55.455 56.400 -0.007 0.000 0.756 43 E CB 1.356 31.050 29.700 -0.011 0.000 1.208 43 E HN -0.244 nan 8.360 nan 0.000 0.428 44 M N 0.872 120.367 119.600 -0.175 0.000 2.476 44 M HA 0.090 4.570 4.480 -0.000 0.000 0.262 44 M C 0.644 176.672 176.300 -0.453 0.000 1.079 44 M CA 0.968 56.045 55.300 -0.372 0.000 1.104 44 M CB -0.764 31.442 32.600 -0.656 0.000 1.409 44 M HN 0.877 nan 8.290 nan 0.000 0.467 45 G N 1.174 109.831 108.800 -0.237 0.000 2.592 45 G HA2 0.056 4.016 3.960 -0.000 0.000 0.685 45 G HA3 0.056 4.016 3.960 -0.000 0.000 0.685 45 G C -1.061 173.891 174.900 0.088 0.000 1.278 45 G CA -0.967 44.121 45.100 -0.020 0.000 0.822 45 G HN 0.351 nan 8.290 nan 0.000 0.652 46 L N -0.327 120.989 121.223 0.155 0.000 2.349 46 L HA 0.781 5.120 4.340 -0.000 0.000 0.275 46 L C 0.837 177.681 176.870 -0.043 0.000 1.115 46 L CA -1.175 53.727 54.840 0.104 0.000 0.820 46 L CB 1.231 43.359 42.059 0.114 0.000 1.135 46 L HN 1.065 nan 8.230 nan 0.000 0.445 47 C N 5.583 124.824 119.300 -0.098 0.000 2.251 47 C HA 0.715 5.175 4.460 -0.000 0.000 0.323 47 C C -0.026 174.727 174.990 -0.395 0.000 1.241 47 C CA -0.529 58.248 59.018 -0.402 0.000 1.601 47 C CB -0.824 26.654 27.740 -0.436 0.000 2.251 47 C HN 0.737 nan 8.230 nan 0.000 0.488 48 I N 7.266 127.527 120.570 -0.515 0.000 2.342 48 I HA 0.450 4.619 4.170 -0.000 0.000 0.291 48 I C 0.293 176.237 176.117 -0.288 0.000 1.010 48 I CA -0.244 60.879 61.300 -0.295 0.000 1.308 48 I CB 1.050 38.961 38.000 -0.149 0.000 1.400 48 I HN 0.540 nan 8.210 nan 0.000 0.488 49 I N 7.601 128.055 120.570 -0.193 0.000 2.382 49 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 49 I C -0.482 175.586 176.117 -0.082 0.000 1.002 49 I CA -0.464 60.739 61.300 -0.162 0.000 1.135 49 I CB 1.226 39.130 38.000 -0.161 0.000 1.288 49 I HN 0.325 nan 8.210 nan 0.000 0.448 50 I N 6.132 126.670 120.570 -0.054 0.000 2.307 50 I HA 0.187 4.357 4.170 -0.000 0.000 0.289 50 I C 0.402 176.510 176.117 -0.015 0.000 1.021 50 I CA -0.048 61.241 61.300 -0.018 0.000 1.224 50 I CB 0.686 38.695 38.000 0.015 0.000 1.376 50 I HN 0.584 nan 8.210 nan 0.000 0.470 51 N N 6.314 125.001 118.700 -0.022 0.000 3.234 51 N HA 0.160 4.899 4.740 -0.000 0.000 0.272 51 N C -0.669 174.821 175.510 -0.034 0.000 1.254 51 N CA -0.506 52.532 53.050 -0.021 0.000 1.087 51 N CB 0.262 38.734 38.487 -0.025 0.000 1.356 51 N HN 0.517 nan 8.380 nan 0.000 0.511 52 N N 2.264 120.948 118.700 -0.026 0.000 2.420 52 N HA -0.006 4.734 4.740 -0.000 0.000 0.262 52 N C 0.597 176.053 175.510 -0.089 0.000 1.144 52 N CA 0.227 53.210 53.050 -0.112 0.000 0.952 52 N CB 1.813 40.245 38.487 -0.092 0.000 1.081 52 N HN 0.550 nan 8.380 nan 0.000 0.480 53 K N 1.843 122.148 120.400 -0.158 0.000 2.344 53 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 53 K C -0.390 176.191 176.600 -0.033 0.000 1.132 53 K CA 0.264 56.532 56.287 -0.031 0.000 0.935 53 K CB 0.486 32.977 32.500 -0.014 0.000 1.089 53 K HN 0.397 nan 8.250 nan 0.000 0.496 54 N N 0.772 119.320 118.700 -0.254 0.000 2.372 54 N HA 0.238 4.978 4.740 -0.000 0.000 0.291 54 N C -1.340 173.908 175.510 -0.437 0.000 1.024 54 N CA -0.258 52.698 53.050 -0.155 0.000 0.873 54 N CB 1.251 39.708 38.487 -0.049 0.000 1.206 54 N HN -0.085 nan 8.380 nan 0.000 0.486 55 F N 0.068 120.084 119.950 0.110 0.000 2.492 55 F HA 0.308 4.835 4.527 0.000 0.000 0.327 55 F C 1.192 177.103 175.800 0.185 0.000 1.079 55 F CA -0.787 57.283 58.000 0.117 0.000 0.967 55 F CB 0.789 39.824 39.000 0.058 0.000 1.169 55 F HN 0.256 nan 8.300 nan 0.000 0.472 56 H N 3.649 122.809 119.070 0.150 0.000 3.070 56 H HA 0.004 4.560 4.556 -0.000 0.000 0.313 56 H C 0.839 176.218 175.328 0.084 0.000 0.997 56 H CA -0.424 55.677 56.048 0.090 0.000 1.438 56 H CB 0.916 30.722 29.762 0.073 0.000 1.455 56 H HN 0.516 nan 8.280 nan 0.000 0.575 57 K N 2.231 122.721 120.400 0.151 0.000 2.169 57 K HA -0.243 4.077 4.320 -0.000 0.000 0.213 57 K C 1.993 178.641 176.600 0.081 0.000 1.050 57 K CA 1.631 57.971 56.287 0.088 0.000 0.935 57 K CB -0.446 32.080 32.500 0.044 0.000 0.722 57 K HN 0.519 nan 8.250 nan 0.000 0.468 58 S N 0.507 116.270 115.700 0.105 0.000 2.368 58 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 58 S C 2.112 176.745 174.600 0.055 0.000 1.030 58 S CA 2.006 60.253 58.200 0.079 0.000 0.999 58 S CB -0.700 62.560 63.200 0.100 0.000 0.844 58 S HN 0.660 nan 8.310 nan 0.000 0.459 59 T N -0.196 114.402 114.554 0.073 0.000 2.869 59 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 59 T C 1.579 176.228 174.700 -0.085 0.000 1.082 59 T CA 1.213 63.315 62.100 0.003 0.000 1.123 59 T CB -1.093 67.788 68.868 0.021 0.000 0.856 59 T HN 0.827 nan 8.240 nan 0.000 0.499 60 G N 1.252 110.018 108.800 -0.056 0.000 2.225 60 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 60 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 60 G C -0.131 174.658 174.900 -0.184 0.000 1.060 60 G CA 0.281 45.327 45.100 -0.091 0.000 0.833 60 G HN 0.524 nan 8.290 nan 0.000 0.498 61 M N 0.547 120.020 119.600 -0.212 0.000 2.530 61 M HA 0.529 5.008 4.480 -0.000 0.000 0.307 61 M C 0.780 176.969 176.300 -0.186 0.000 1.161 61 M CA -0.405 54.654 55.300 -0.401 0.000 0.903 61 M CB 1.810 33.903 32.600 -0.846 0.000 1.711 61 M HN 0.540 nan 8.290 nan 0.000 0.451 62 T N -0.572 113.893 114.554 -0.149 0.000 2.902 62 T HA 0.613 4.963 4.350 -0.000 0.000 0.280 62 T C 0.289 175.121 174.700 0.220 0.000 0.992 62 T CA -0.709 61.420 62.100 0.048 0.000 1.015 62 T CB 0.753 69.641 68.868 0.034 0.000 1.044 62 T HN 0.677 nan 8.240 nan 0.000 0.520 63 S N 1.240 117.090 115.700 0.250 0.000 2.576 63 S HA 0.370 4.840 4.470 -0.000 0.000 0.276 63 S C -0.043 174.675 174.600 0.197 0.000 1.339 63 S CA -1.021 57.369 58.200 0.317 0.000 1.039 63 S CB 0.075 63.393 63.200 0.196 0.000 0.902 63 S HN 0.783 nan 8.310 nan 0.000 0.516 64 R N 1.435 122.047 120.500 0.186 0.000 2.297 64 R HA 0.506 4.846 4.340 -0.000 0.000 0.308 64 R C -0.283 176.045 176.300 0.047 0.000 1.029 64 R CA -0.363 55.763 56.100 0.044 0.000 0.929 64 R CB 1.196 31.477 30.300 -0.032 0.000 1.046 64 R HN 0.822 nan 8.270 nan 0.000 0.461 65 S N 0.405 116.120 115.700 0.026 0.000 2.537 65 S HA 0.708 5.178 4.470 -0.000 0.000 0.301 65 S C 0.872 175.479 174.600 0.011 0.000 1.092 65 S CA -0.174 58.040 58.200 0.023 0.000 1.048 65 S CB 2.004 65.219 63.200 0.023 0.000 1.053 65 S HN 0.891 nan 8.310 nan 0.000 0.501 66 G N 1.009 109.815 108.800 0.010 0.000 2.279 66 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.223 66 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.223 66 G C 1.081 175.983 174.900 0.004 0.000 1.015 66 G CA 0.762 45.866 45.100 0.006 0.000 0.621 66 G HN 1.129 nan 8.290 nan 0.000 0.506 67 T N 0.321 114.877 114.554 0.004 0.000 2.822 67 T HA -0.100 4.250 4.350 -0.000 0.000 0.270 67 T C 1.839 176.540 174.700 0.001 0.000 1.064 67 T CA 2.300 64.401 62.100 0.002 0.000 1.131 67 T CB -0.437 68.434 68.868 0.005 0.000 0.858 67 T HN 0.429 nan 8.240 nan 0.000 0.483 68 D N 0.124 120.525 120.400 0.002 0.000 2.224 68 D HA -0.019 4.620 4.640 -0.000 0.000 0.205 68 D C 2.153 178.454 176.300 0.001 0.000 0.965 68 D CA 0.722 54.722 54.000 0.000 0.000 0.852 68 D CB 0.053 40.854 40.800 0.001 0.000 0.947 68 D HN 0.357 nan 8.370 nan 0.000 0.494 69 V N 1.327 121.243 119.914 0.003 0.000 2.323 69 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 69 V C 1.984 178.081 176.094 0.006 0.000 1.041 69 V CA 1.417 63.720 62.300 0.005 0.000 1.025 69 V CB -0.320 31.506 31.823 0.005 0.000 0.656 69 V HN -0.009 nan 8.190 nan 0.000 0.451 70 D N 0.736 121.139 120.400 0.005 0.000 2.106 70 D HA -0.183 4.457 4.640 -0.000 0.000 0.191 70 D C 2.216 178.520 176.300 0.006 0.000 0.997 70 D CA 1.907 55.911 54.000 0.006 0.000 0.834 70 D CB -0.398 40.404 40.800 0.003 0.000 0.956 70 D HN 0.413 nan 8.370 nan 0.000 0.448 71 A N 0.643 123.462 122.820 -0.001 0.000 1.933 71 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 71 A C 2.280 179.864 177.584 0.001 0.000 1.175 71 A CA 2.303 54.335 52.037 -0.008 0.000 0.628 71 A CB -0.701 18.291 19.000 -0.014 0.000 0.814 71 A HN 0.249 nan 8.150 nan 0.000 0.444 72 A N 0.022 122.845 122.820 0.005 0.000 1.898 72 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 72 A C 2.024 179.620 177.584 0.020 0.000 1.181 72 A CA 1.880 53.923 52.037 0.010 0.000 0.620 72 A CB -0.649 18.355 19.000 0.007 0.000 0.819 72 A HN 0.523 nan 8.150 nan 0.000 0.442 73 N N 0.259 118.972 118.700 0.021 0.000 2.069 73 N HA -0.129 4.610 4.740 -0.000 0.000 0.191 73 N C 1.593 177.138 175.510 0.057 0.000 1.031 73 N CA 1.772 54.839 53.050 0.028 0.000 0.852 73 N CB -0.483 38.018 38.487 0.023 0.000 1.018 73 N HN 0.474 nan 8.380 nan 0.000 0.423 74 L N 0.415 121.688 121.223 0.083 0.000 2.046 74 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 74 L C 2.643 179.655 176.870 0.236 0.000 1.077 74 L CA 1.006 55.963 54.840 0.194 0.000 0.747 74 L CB -0.420 41.693 42.059 0.091 0.000 0.896 74 L HN 0.182 nan 8.230 nan 0.000 0.432 75 R N 0.401 120.964 120.500 0.104 0.000 2.080 75 R HA -0.244 4.095 4.340 -0.000 0.000 0.236 75 R C 2.301 178.656 176.300 0.091 0.000 1.137 75 R CA 1.993 58.144 56.100 0.085 0.000 0.943 75 R CB -0.140 30.180 30.300 0.035 0.000 0.846 75 R HN 0.229 nan 8.270 nan 0.000 0.431 76 E N -0.028 120.206 120.200 0.058 0.000 2.077 76 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 76 E C 1.640 178.248 176.600 0.014 0.000 0.989 76 E CA 2.331 58.750 56.400 0.032 0.000 0.800 76 E CB -0.312 29.396 29.700 0.015 0.000 0.746 76 E HN 0.369 nan 8.360 nan 0.000 0.452 77 T N -0.353 114.204 114.554 0.005 0.000 2.777 77 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 77 T C 1.477 176.034 174.700 -0.238 0.000 1.040 77 T CA 1.343 63.372 62.100 -0.119 0.000 1.141 77 T CB -0.436 68.333 68.868 -0.166 0.000 0.868 77 T HN 0.144 nan 8.240 nan 0.000 0.444 78 F N 1.015 120.941 119.950 -0.040 0.000 2.367 78 F HA 0.216 4.742 4.527 -0.001 0.000 0.298 78 F C 2.533 178.375 175.800 0.070 0.000 1.094 78 F CA 0.283 58.267 58.000 -0.025 0.000 1.409 78 F CB -0.186 38.729 39.000 -0.142 0.000 1.064 78 F HN -0.053 nan 8.300 nan 0.000 0.528 79 R N 0.644 121.230 120.500 0.144 0.000 2.096 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 79 R C 1.740 178.077 176.300 0.060 0.000 1.127 79 R CA 1.539 57.700 56.100 0.102 0.000 0.968 79 R CB -0.247 30.091 30.300 0.064 0.000 0.861 79 R HN 0.185 nan 8.270 nan 0.000 0.440 80 N N 0.645 119.354 118.700 0.016 0.000 2.381 80 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 80 N C 1.092 176.602 175.510 -0.001 0.000 1.025 80 N CA 0.778 53.823 53.050 -0.008 0.000 0.888 80 N CB 0.086 38.549 38.487 -0.040 0.000 0.965 80 N HN 0.304 nan 8.380 nan 0.000 0.438 81 L N 0.437 121.675 121.223 0.025 0.000 2.688 81 L HA 0.138 4.478 4.340 -0.000 0.000 0.234 81 L C 0.298 177.249 176.870 0.135 0.000 1.192 81 L CA -0.089 54.805 54.840 0.091 0.000 0.984 81 L CB 0.026 42.142 42.059 0.096 0.000 1.232 81 L HN -0.113 nan 8.230 nan 0.000 0.465 82 K N -0.690 119.751 120.400 0.068 0.000 3.209 82 K HA -0.241 4.079 4.320 -0.000 0.000 0.289 82 K C -0.660 175.905 176.600 -0.057 0.000 1.191 82 K CA 0.821 57.105 56.287 -0.006 0.000 0.851 82 K CB -2.168 30.294 32.500 -0.062 0.000 1.242 82 K HN 0.225 nan 8.250 nan 0.000 0.480 83 Y N 0.814 121.144 120.300 0.050 0.000 2.310 83 Y HA 0.220 4.769 4.550 -0.000 0.000 0.326 83 Y C 1.026 176.948 175.900 0.035 0.000 1.151 83 Y CA -0.474 57.663 58.100 0.063 0.000 1.195 83 Y CB 1.098 39.649 38.460 0.153 0.000 1.210 83 Y HN -0.005 nan 8.280 nan 0.000 0.483 84 E N 3.577 123.860 120.200 0.139 0.000 1.861 84 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 84 E C -1.116 175.523 176.600 0.065 0.000 1.137 84 E CA -0.280 56.165 56.400 0.076 0.000 0.944 84 E CB 0.197 29.919 29.700 0.037 0.000 1.092 84 E HN 0.407 nan 8.360 nan 0.000 0.420 85 V N 4.948 124.900 119.914 0.063 0.000 2.572 85 V HA 0.141 4.261 4.120 -0.000 0.000 0.291 85 V C 0.558 176.644 176.094 -0.013 0.000 1.039 85 V CA 0.224 62.528 62.300 0.008 0.000 1.055 85 V CB 0.784 32.623 31.823 0.026 0.000 0.969 85 V HN 0.526 nan 8.190 nan 0.000 0.482 86 R N 3.706 124.179 120.500 -0.045 0.000 2.472 86 R HA 0.346 4.686 4.340 -0.000 0.000 0.294 86 R C -0.791 175.482 176.300 -0.046 0.000 1.243 86 R CA -0.559 55.522 56.100 -0.032 0.000 1.023 86 R CB 0.939 31.228 30.300 -0.018 0.000 1.157 86 R HN 0.691 nan 8.270 nan 0.000 0.530 87 N N 2.113 120.792 118.700 -0.036 0.000 2.513 87 N HA 0.095 4.835 4.740 -0.000 0.000 0.268 87 N C -0.693 174.801 175.510 -0.027 0.000 1.180 87 N CA 0.220 53.247 53.050 -0.038 0.000 0.948 87 N CB 0.699 39.170 38.487 -0.027 0.000 1.083 87 N HN 0.073 nan 8.380 nan 0.000 0.455 88 K N 2.271 122.654 120.400 -0.028 0.000 2.604 88 K HA 0.302 4.622 4.320 -0.000 0.000 0.247 88 K C -1.030 175.557 176.600 -0.021 0.000 0.956 88 K CA -0.621 55.655 56.287 -0.018 0.000 0.896 88 K CB 0.915 33.410 32.500 -0.010 0.000 1.131 88 K HN 0.538 nan 8.250 nan 0.000 0.440 89 N N 1.427 120.114 118.700 -0.023 0.000 2.530 89 N HA 0.058 4.798 4.740 -0.000 0.000 0.277 89 N C -0.682 174.804 175.510 -0.041 0.000 1.168 89 N CA -0.116 52.915 53.050 -0.031 0.000 0.979 89 N CB 0.648 39.118 38.487 -0.028 0.000 1.141 89 N HN 0.478 nan 8.380 nan 0.000 0.459 90 D N 0.541 120.900 120.400 -0.069 0.000 2.894 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.216 90 D C -0.597 175.660 176.300 -0.073 0.000 1.245 90 D CA 0.609 54.544 54.000 -0.108 0.000 0.728 90 D CB -0.669 40.068 40.800 -0.105 0.000 0.924 90 D HN 0.271 nan 8.370 nan 0.000 0.395 91 L N 0.816 122.004 121.223 -0.058 0.000 2.334 91 L HA 0.417 4.756 4.340 -0.000 0.000 0.277 91 L C 1.377 178.227 176.870 -0.033 0.000 1.075 91 L CA -0.811 54.013 54.840 -0.026 0.000 0.804 91 L CB 1.211 43.268 42.059 -0.003 0.000 1.174 91 L HN 0.214 nan 8.230 nan 0.000 0.438 92 T N -1.395 113.148 114.554 -0.018 0.000 2.882 92 T HA 0.190 4.540 4.350 -0.000 0.000 0.287 92 T C 1.166 175.867 174.700 0.003 0.000 1.014 92 T CA -0.743 61.337 62.100 -0.033 0.000 1.049 92 T CB 0.947 69.805 68.868 -0.016 0.000 1.001 92 T HN 0.741 nan 8.240 nan 0.000 0.525 93 R N 0.801 121.307 120.500 0.010 0.000 2.185 93 R HA -0.180 4.160 4.340 -0.000 0.000 0.247 93 R C 1.544 177.864 176.300 0.033 0.000 1.159 93 R CA 1.843 57.963 56.100 0.033 0.000 0.988 93 R CB -0.630 29.692 30.300 0.036 0.000 0.871 93 R HN 0.688 nan 8.270 nan 0.000 0.458 94 E N 0.927 121.143 120.200 0.026 0.000 2.112 94 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 94 E C 1.736 178.349 176.600 0.022 0.000 0.979 94 E CA 1.419 57.836 56.400 0.028 0.000 0.814 94 E CB 0.066 29.783 29.700 0.028 0.000 0.762 94 E HN 0.554 nan 8.360 nan 0.000 0.460 95 E N 0.188 120.398 120.200 0.018 0.000 2.152 95 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 95 E C 1.958 178.566 176.600 0.012 0.000 0.983 95 E CA 0.501 56.907 56.400 0.010 0.000 0.818 95 E CB -0.024 29.682 29.700 0.010 0.000 0.758 95 E HN 0.258 nan 8.360 nan 0.000 0.467 96 I N 0.699 121.285 120.570 0.028 0.000 2.142 96 I HA -0.272 3.898 4.170 -0.000 0.000 0.240 96 I C 2.333 178.476 176.117 0.043 0.000 1.078 96 I CA 0.930 62.259 61.300 0.048 0.000 1.343 96 I CB -0.251 37.789 38.000 0.066 0.000 1.046 96 I HN -0.009 nan 8.210 nan 0.000 0.405 97 V N 0.686 120.629 119.914 0.048 0.000 2.332 97 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 97 V C 2.489 178.516 176.094 -0.112 0.000 1.055 97 V CA 2.197 64.526 62.300 0.048 0.000 1.038 97 V CB -0.681 31.208 31.823 0.110 0.000 0.651 97 V HN 0.505 nan 8.190 nan 0.000 0.450 98 E N -0.178 119.978 120.200 -0.073 0.000 2.072 98 E HA -0.237 4.112 4.350 -0.000 0.000 0.191 98 E C 2.236 178.745 176.600 -0.151 0.000 0.985 98 E CA 1.356 57.688 56.400 -0.113 0.000 0.801 98 E CB -0.120 29.550 29.700 -0.049 0.000 0.750 98 E HN 0.431 nan 8.360 nan 0.000 0.452 99 L N 0.931 122.105 121.223 -0.081 0.000 1.990 99 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 99 L C 2.310 179.145 176.870 -0.059 0.000 1.072 99 L CA 1.939 56.757 54.840 -0.037 0.000 0.755 99 L CB -0.500 41.570 42.059 0.018 0.000 0.889 99 L HN 0.226 nan 8.230 nan 0.000 0.432 100 M N -0.813 118.721 119.600 -0.109 0.000 2.059 100 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 100 M C 2.485 178.367 176.300 -0.697 0.000 1.072 100 M CA 1.922 57.128 55.300 -0.157 0.000 1.117 100 M CB -1.413 31.155 32.600 -0.052 0.000 1.320 100 M HN 0.330 nan 8.290 nan 0.000 0.408 101 R N 0.456 120.193 120.500 -1.271 0.000 2.113 101 R HA -0.209 4.131 4.340 -0.000 0.000 0.244 101 R C 1.768 177.758 176.300 -0.516 0.000 1.142 101 R CA 2.141 57.436 56.100 -1.341 0.000 0.953 101 R CB -0.209 29.545 30.300 -0.911 0.000 0.860 101 R HN 0.303 nan 8.270 nan 0.000 0.438 102 D N -0.398 119.819 120.400 -0.305 0.000 2.097 102 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 102 D C 1.928 178.194 176.300 -0.056 0.000 0.989 102 D CA 1.316 55.236 54.000 -0.134 0.000 0.827 102 D CB -0.170 40.581 40.800 -0.080 0.000 0.966 102 D HN 0.112 nan 8.370 nan 0.000 0.456 103 V N 1.250 121.165 119.914 0.002 0.000 2.427 103 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 103 V C 2.602 178.847 176.094 0.251 0.000 1.051 103 V CA 1.965 64.370 62.300 0.176 0.000 1.048 103 V CB -0.481 31.546 31.823 0.340 0.000 0.666 103 V HN 0.277 nan 8.190 nan 0.000 0.456 104 S N -0.664 115.049 115.700 0.023 0.000 2.423 104 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 104 S C 1.916 176.518 174.600 0.004 0.000 1.014 104 S CA 0.982 59.114 58.200 -0.114 0.000 0.965 104 S CB -0.324 62.412 63.200 -0.773 0.000 0.785 104 S HN 0.495 nan 8.310 nan 0.000 0.495 105 K N 1.209 121.596 120.400 -0.021 0.000 2.365 105 K HA 0.187 4.507 4.320 -0.000 0.000 0.199 105 K C 0.690 177.316 176.600 0.042 0.000 1.045 105 K CA 0.244 56.532 56.287 0.002 0.000 0.962 105 K CB -0.128 32.353 32.500 -0.032 0.000 0.759 105 K HN 0.641 nan 8.250 nan 0.000 0.469 106 E N 1.104 121.348 120.200 0.074 0.000 2.425 106 E HA -0.086 4.264 4.350 -0.000 0.000 0.258 106 E C -0.588 176.016 176.600 0.007 0.000 1.151 106 E CA 0.173 56.567 56.400 -0.011 0.000 0.958 106 E CB 0.397 30.018 29.700 -0.131 0.000 0.968 106 E HN 0.005 nan 8.360 nan 0.000 0.451 107 D N 0.632 120.983 120.400 -0.081 0.000 2.411 107 D HA 0.026 4.666 4.640 -0.000 0.000 0.225 107 D C -0.057 176.181 176.300 -0.103 0.000 1.156 107 D CA -0.069 53.914 54.000 -0.028 0.000 0.874 107 D CB 0.281 41.067 40.800 -0.022 0.000 1.034 107 D HN 0.375 nan 8.370 nan 0.000 0.502 108 H N 2.620 121.690 119.070 0.000 0.000 2.592 108 H HA 0.068 4.624 4.556 0.000 0.000 0.291 108 H C 1.332 176.626 175.328 -0.057 0.000 1.052 108 H CA -0.187 55.852 56.048 -0.015 0.000 1.175 108 H CB 0.511 30.267 29.762 -0.011 0.000 1.378 108 H HN 0.357 nan 8.280 nan 0.000 0.576 109 S N 1.049 116.773 115.700 0.040 0.000 2.365 109 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 109 S C 1.782 176.390 174.600 0.013 0.000 1.039 109 S CA 1.199 59.411 58.200 0.020 0.000 1.033 109 S CB 0.081 63.307 63.200 0.044 0.000 0.887 109 S HN 0.359 nan 8.310 nan 0.000 0.447 110 K N 1.388 121.809 120.400 0.035 0.000 2.551 110 K HA 0.226 4.546 4.320 -0.000 0.000 0.204 110 K C -0.029 176.607 176.600 0.060 0.000 1.033 110 K CA 0.145 56.494 56.287 0.102 0.000 1.187 110 K CB -0.001 32.548 32.500 0.083 0.000 0.900 110 K HN 0.341 nan 8.250 nan 0.000 0.499 111 R N -0.475 119.972 120.500 -0.089 0.000 2.637 111 R HA 0.277 4.616 4.340 -0.000 0.000 0.291 111 R C 0.774 176.870 176.300 -0.340 0.000 0.963 111 R CA -0.322 55.715 56.100 -0.105 0.000 0.901 111 R CB 1.481 31.789 30.300 0.013 0.000 1.160 111 R HN -0.127 nan 8.270 nan 0.000 0.457 112 S N 0.216 115.820 115.700 -0.160 0.000 2.414 112 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 112 S C 0.758 175.298 174.600 -0.101 0.000 1.022 112 S CA 0.998 59.134 58.200 -0.107 0.000 0.958 112 S CB 0.079 63.342 63.200 0.105 0.000 0.797 112 S HN 0.789 nan 8.310 nan 0.000 0.493 113 S N -0.476 115.199 115.700 -0.042 0.000 2.873 113 S HA 0.740 5.210 4.470 -0.000 0.000 0.303 113 S C -1.707 172.978 174.600 0.141 0.000 1.222 113 S CA -0.898 57.312 58.200 0.017 0.000 0.923 113 S CB 1.287 64.521 63.200 0.058 0.000 1.286 113 S HN 0.202 nan 8.310 nan 0.000 0.571 114 F N 0.688 120.587 119.950 -0.085 0.000 2.651 114 F HA 0.649 5.176 4.527 -0.000 0.000 0.329 114 F C -1.774 173.829 175.800 -0.329 0.000 1.186 114 F CA -0.416 57.473 58.000 -0.184 0.000 1.046 114 F CB 1.345 40.120 39.000 -0.374 0.000 1.296 114 F HN 0.611 nan 8.300 nan 0.000 0.497 115 V N 4.692 124.043 119.914 -0.938 0.000 2.769 115 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 115 V C -0.854 174.419 176.094 -1.368 0.000 1.058 115 V CA -0.785 60.925 62.300 -0.984 0.000 0.952 115 V CB 1.820 33.086 31.823 -0.929 0.000 1.019 115 V HN 0.958 nan 8.190 nan 0.000 0.445 116 C N 4.085 122.764 119.300 -1.036 0.000 2.705 116 C HA 0.695 5.155 4.460 -0.000 0.000 0.369 116 C C -1.005 173.731 174.990 -0.424 0.000 1.069 116 C CA -0.278 58.283 59.018 -0.762 0.000 1.260 116 C CB 0.384 27.730 27.740 -0.657 0.000 1.764 116 C HN 0.688 nan 8.230 nan 0.000 0.469 117 V N 7.283 126.990 119.914 -0.345 0.000 2.384 117 V HA 0.491 4.611 4.120 -0.000 0.000 0.287 117 V C -0.231 175.807 176.094 -0.094 0.000 1.020 117 V CA -0.329 61.841 62.300 -0.217 0.000 0.850 117 V CB 1.480 33.133 31.823 -0.284 0.000 0.987 117 V HN 0.749 nan 8.190 nan 0.000 0.436 118 L N 6.434 127.648 121.223 -0.015 0.000 2.277 118 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 118 L C -0.568 176.321 176.870 0.032 0.000 1.028 118 L CA -0.141 54.719 54.840 0.033 0.000 0.835 118 L CB 1.064 43.174 42.059 0.084 0.000 1.215 118 L HN 0.449 nan 8.230 nan 0.000 0.425 119 L N 3.305 124.543 121.223 0.026 0.000 2.276 119 L HA 0.683 5.022 4.340 -0.000 0.000 0.286 119 L C 0.179 177.091 176.870 0.068 0.000 1.024 119 L CA 0.082 54.940 54.840 0.030 0.000 0.826 119 L CB 1.337 43.400 42.059 0.007 0.000 1.211 119 L HN 0.705 nan 8.230 nan 0.000 0.422 120 S N 0.767 116.519 115.700 0.087 0.000 2.680 120 S HA 0.383 4.853 4.470 -0.000 0.000 0.276 120 S C -1.226 173.439 174.600 0.109 0.000 1.189 120 S CA -0.727 57.570 58.200 0.161 0.000 0.909 120 S CB 0.993 64.359 63.200 0.276 0.000 1.227 120 S HN 0.585 nan 8.310 nan 0.000 0.501 121 H N -0.051 119.158 119.070 0.232 0.000 2.505 121 H HA 0.661 5.217 4.556 -0.000 0.000 0.355 121 H C 0.585 176.121 175.328 0.346 0.000 1.179 121 H CA 0.822 56.938 56.048 0.113 0.000 1.343 121 H CB 1.118 30.741 29.762 -0.232 0.000 1.501 121 H HN 0.907 nan 8.280 nan 0.000 0.569 122 G N 0.104 109.180 108.800 0.461 0.000 2.619 122 G HA2 0.475 4.435 3.960 -0.000 0.000 0.305 122 G HA3 0.475 4.435 3.960 -0.000 0.000 0.305 122 G C -1.405 173.677 174.900 0.303 0.000 1.330 122 G CA -0.623 44.698 45.100 0.368 0.000 0.789 122 G HN 0.522 nan 8.290 nan 0.000 0.487 123 E N -1.028 119.255 120.200 0.139 0.000 2.396 123 E HA 0.270 4.620 4.350 -0.000 0.000 0.280 123 E C -1.489 175.125 176.600 0.023 0.000 1.065 123 E CA -0.937 55.517 56.400 0.090 0.000 0.831 123 E CB 2.506 32.265 29.700 0.098 0.000 1.272 123 E HN 0.451 nan 8.360 nan 0.000 0.443 124 E N 0.340 120.551 120.200 0.018 0.000 2.752 124 E HA 0.073 4.423 4.350 -0.000 0.000 0.241 124 E C 0.838 177.424 176.600 -0.023 0.000 1.016 124 E CA 2.184 58.585 56.400 0.000 0.000 0.952 124 E CB -0.326 29.375 29.700 0.002 0.000 0.921 124 E HN 0.744 nan 8.360 nan 0.000 0.515 125 G N 3.536 112.317 108.800 -0.031 0.000 2.268 125 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.240 125 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.240 125 G C 0.211 175.064 174.900 -0.079 0.000 1.010 125 G CA 0.138 45.207 45.100 -0.052 0.000 0.618 125 G HN 0.710 nan 8.290 nan 0.000 0.516 126 I N -0.394 120.113 120.570 -0.105 0.000 2.689 126 I HA 0.864 5.034 4.170 -0.000 0.000 0.299 126 I C -0.441 175.554 176.117 -0.203 0.000 1.059 126 I CA -1.907 59.279 61.300 -0.189 0.000 1.055 126 I CB 1.677 39.480 38.000 -0.328 0.000 1.243 126 I HN 0.426 nan 8.210 nan 0.000 0.425 127 I N 1.167 121.617 120.570 -0.200 0.000 2.608 127 I HA 0.614 4.784 4.170 -0.000 0.000 0.295 127 I C -1.241 174.785 176.117 -0.152 0.000 1.049 127 I CA -0.661 60.591 61.300 -0.080 0.000 1.063 127 I CB 1.727 39.755 38.000 0.046 0.000 1.248 127 I HN 0.357 nan 8.210 nan 0.000 0.424 128 F N 3.601 123.636 119.950 0.142 0.000 2.427 128 F HA 0.667 5.194 4.527 -0.000 0.000 0.352 128 F C 1.381 177.304 175.800 0.205 0.000 1.100 128 F CA 0.264 58.371 58.000 0.179 0.000 1.191 128 F CB 1.125 40.262 39.000 0.229 0.000 1.128 128 F HN 0.794 nan 8.300 nan 0.000 0.533 129 G N 0.552 109.516 108.800 0.273 0.000 2.621 129 G HA2 0.286 4.246 3.960 -0.000 0.000 0.271 129 G HA3 0.286 4.246 3.960 -0.000 0.000 0.271 129 G C 0.894 175.885 174.900 0.152 0.000 1.236 129 G CA -0.033 45.153 45.100 0.144 0.000 0.958 129 G HN 0.702 nan 8.290 nan 0.000 0.512 130 T N -2.060 112.456 114.554 -0.063 0.000 3.072 130 T HA -0.099 4.250 4.350 -0.000 0.000 0.266 130 T C 1.437 175.944 174.700 -0.320 0.000 1.127 130 T CA 1.484 63.439 62.100 -0.241 0.000 1.107 130 T CB -0.157 68.531 68.868 -0.301 0.000 0.910 130 T HN 0.563 nan 8.240 nan 0.000 0.513 131 N N 0.816 119.338 118.700 -0.297 0.000 2.382 131 N HA 0.315 5.055 4.740 -0.000 0.000 0.200 131 N C 0.767 176.289 175.510 0.020 0.000 1.122 131 N CA 0.366 53.222 53.050 -0.323 0.000 0.870 131 N CB 0.421 38.663 38.487 -0.409 0.000 1.176 131 N HN 0.543 nan 8.380 nan 0.000 0.474 132 G N 0.179 109.053 108.800 0.123 0.000 2.682 132 G HA2 0.541 4.500 3.960 -0.000 0.000 0.303 132 G HA3 0.541 4.500 3.960 -0.000 0.000 0.303 132 G C -3.394 171.658 174.900 0.252 0.000 1.341 132 G CA -1.018 44.212 45.100 0.216 0.000 0.784 132 G HN -0.025 nan 8.290 nan 0.000 0.497 133 P HA 0.589 nan 4.420 nan 0.000 0.287 133 P C -1.010 176.184 177.300 -0.178 0.000 1.270 133 P CA -0.528 62.371 63.100 -0.334 0.000 0.844 133 P CB 2.488 33.853 31.700 -0.558 0.000 1.068 134 V N 2.357 122.152 119.914 -0.199 0.000 2.656 134 V HA 0.239 4.359 4.120 -0.000 0.000 0.307 134 V C -0.077 175.947 176.094 -0.116 0.000 1.051 134 V CA -0.533 61.713 62.300 -0.091 0.000 0.893 134 V CB 1.895 33.710 31.823 -0.014 0.000 0.999 134 V HN 0.499 nan 8.190 nan 0.000 0.426 135 D N 3.042 123.392 120.400 -0.083 0.000 2.348 135 D HA 0.263 4.903 4.640 -0.000 0.000 0.253 135 D C 1.170 177.430 176.300 -0.066 0.000 1.161 135 D CA 0.038 53.987 54.000 -0.085 0.000 0.876 135 D CB 1.888 42.641 40.800 -0.078 0.000 1.160 135 D HN 0.381 nan 8.370 nan 0.000 0.459 136 L N 2.671 123.849 121.223 -0.075 0.000 2.081 136 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 136 L C 2.174 178.975 176.870 -0.115 0.000 1.080 136 L CA 1.290 56.080 54.840 -0.083 0.000 0.754 136 L CB -0.146 41.861 42.059 -0.087 0.000 0.893 136 L HN 0.262 nan 8.230 nan 0.000 0.433 137 K N 0.516 120.852 120.400 -0.108 0.000 2.103 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.204 137 K C 2.007 178.527 176.600 -0.134 0.000 1.052 137 K CA 1.170 57.383 56.287 -0.123 0.000 0.945 137 K CB -0.027 32.410 32.500 -0.106 0.000 0.722 137 K HN 0.011 nan 8.250 nan 0.000 0.443 138 K N 0.986 121.320 120.400 -0.110 0.000 2.147 138 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 138 K C 1.677 178.216 176.600 -0.102 0.000 1.049 138 K CA 1.781 57.988 56.287 -0.133 0.000 0.936 138 K CB -0.204 32.258 32.500 -0.064 0.000 0.722 138 K HN 0.402 nan 8.250 nan 0.000 0.446 139 I N -2.314 118.286 120.570 0.051 0.000 2.927 139 I HA 0.044 4.214 4.170 -0.000 0.000 0.268 139 I C 1.776 178.090 176.117 0.328 0.000 1.153 139 I CA 0.938 62.421 61.300 0.306 0.000 1.459 139 I CB -0.996 37.198 38.000 0.323 0.000 1.149 139 I HN 0.123 nan 8.210 nan 0.000 0.443 140 T N -1.478 113.100 114.554 0.040 0.000 3.163 140 T HA 0.030 4.380 4.350 -0.000 0.000 0.260 140 T C 1.254 175.986 174.700 0.052 0.000 1.156 140 T CA 0.929 62.992 62.100 -0.060 0.000 1.072 140 T CB -0.712 67.814 68.868 -0.569 0.000 0.937 140 T HN 0.276 nan 8.240 nan 0.000 0.528 141 N N 0.082 118.728 118.700 -0.090 0.000 2.422 141 N HA 0.251 4.991 4.740 -0.000 0.000 0.181 141 N C 0.674 176.012 175.510 -0.287 0.000 1.080 141 N CA 0.051 52.977 53.050 -0.206 0.000 0.893 141 N CB -0.396 37.902 38.487 -0.316 0.000 0.973 141 N HN 0.443 nan 8.380 nan 0.000 0.456 142 F N -0.830 118.937 119.950 -0.306 0.000 2.502 142 F HA 0.076 4.603 4.527 0.000 0.000 0.298 142 F C 0.743 176.138 175.800 -0.675 0.000 1.111 142 F CA 0.632 58.292 58.000 -0.567 0.000 1.445 142 F CB -0.131 38.339 39.000 -0.883 0.000 1.081 142 F HN -0.008 nan 8.300 nan 0.000 0.558 143 F N -0.577 119.412 119.950 0.064 0.000 2.653 143 F HA 0.250 4.777 4.527 -0.000 0.000 0.304 143 F C 0.931 176.709 175.800 -0.037 0.000 1.092 143 F CA -0.695 57.281 58.000 -0.040 0.000 1.279 143 F CB -0.502 38.459 39.000 -0.064 0.000 1.044 143 F HN -0.384 nan 8.300 nan 0.000 0.564 144 R N 0.405 120.944 120.500 0.065 0.000 2.623 144 R HA 0.096 4.436 4.340 -0.000 0.000 0.271 144 R C 1.755 178.070 176.300 0.026 0.000 1.043 144 R CA 0.482 56.602 56.100 0.033 0.000 1.083 144 R CB 0.207 30.495 30.300 -0.020 0.000 0.974 144 R HN 0.366 nan 8.270 nan 0.000 0.436 145 G N 2.016 110.835 108.800 0.032 0.000 2.657 145 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.224 145 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.224 145 G C 0.744 175.653 174.900 0.015 0.000 1.086 145 G CA 1.468 46.585 45.100 0.029 0.000 0.730 145 G HN 0.816 nan 8.290 nan 0.000 0.602 146 D N -1.282 119.120 120.400 0.003 0.000 2.398 146 D HA 0.078 4.718 4.640 -0.000 0.000 0.210 146 D C 2.020 178.312 176.300 -0.014 0.000 1.094 146 D CA -0.124 53.873 54.000 -0.004 0.000 0.839 146 D CB -0.187 40.607 40.800 -0.010 0.000 0.963 146 D HN 0.356 nan 8.370 nan 0.000 0.506 147 R N -0.819 119.669 120.500 -0.021 0.000 2.419 147 R HA 0.276 4.615 4.340 -0.000 0.000 0.235 147 R C 0.025 176.307 176.300 -0.029 0.000 0.899 147 R CA 0.007 56.087 56.100 -0.034 0.000 1.048 147 R CB 0.858 31.117 30.300 -0.068 0.000 1.182 147 R HN 0.079 nan 8.270 nan 0.000 0.544 148 C N 1.763 121.055 119.300 -0.015 0.000 3.414 148 C HA 0.354 4.814 4.460 -0.000 0.000 0.208 148 C C 1.512 176.507 174.990 0.008 0.000 1.422 148 C CA -0.807 58.206 59.018 -0.009 0.000 1.437 148 C CB -0.613 27.124 27.740 -0.005 0.000 1.850 148 C HN 0.463 nan 8.230 nan 0.000 0.481 149 R N 1.227 121.737 120.500 0.016 0.000 2.134 149 R HA -0.170 4.170 4.340 -0.000 0.000 0.248 149 R C 2.107 178.424 176.300 0.028 0.000 1.143 149 R CA 2.138 58.252 56.100 0.023 0.000 0.957 149 R CB -0.390 29.925 30.300 0.024 0.000 0.867 149 R HN 0.776 nan 8.270 nan 0.000 0.441 150 S N -0.074 115.653 115.700 0.044 0.000 2.727 150 S HA 0.059 4.529 4.470 -0.000 0.000 0.226 150 S C 1.366 175.978 174.600 0.020 0.000 0.963 150 S CA 0.428 58.659 58.200 0.052 0.000 0.950 150 S CB 0.060 63.320 63.200 0.101 0.000 0.779 150 S HN 0.281 nan 8.310 nan 0.000 0.532 151 L N 0.407 121.619 121.223 -0.018 0.000 3.217 151 L HA 0.219 4.559 4.340 -0.000 0.000 0.288 151 L C -0.112 176.743 176.870 -0.025 0.000 1.202 151 L CA -0.125 54.675 54.840 -0.067 0.000 1.027 151 L CB 0.490 42.452 42.059 -0.161 0.000 1.427 151 L HN 0.203 nan 8.230 nan 0.000 0.600 152 T N 0.364 114.922 114.554 0.007 0.000 2.902 152 T HA 0.309 4.659 4.350 -0.000 0.000 0.301 152 T C 1.207 175.939 174.700 0.054 0.000 1.012 152 T CA 0.996 63.116 62.100 0.033 0.000 1.151 152 T CB 1.016 69.906 68.868 0.036 0.000 0.946 152 T HN 0.523 nan 8.240 nan 0.000 0.542 153 G N 2.834 111.687 108.800 0.087 0.000 2.199 153 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 153 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 153 G C 0.045 175.061 174.900 0.193 0.000 0.982 153 G CA -0.082 45.106 45.100 0.146 0.000 0.632 153 G HN 0.666 nan 8.290 nan 0.000 0.529 154 K N 1.407 121.847 120.400 0.066 0.000 2.156 154 K HA 0.527 4.847 4.320 -0.000 0.000 0.254 154 K C -2.673 173.821 176.600 -0.176 0.000 0.950 154 K CA -1.948 54.307 56.287 -0.054 0.000 0.849 154 K CB 2.446 34.884 32.500 -0.103 0.000 1.100 154 K HN 0.037 nan 8.250 nan 0.000 0.434 155 P HA 0.164 nan 4.420 nan 0.000 0.281 155 P C -1.284 175.915 177.300 -0.168 0.000 1.286 155 P CA -0.488 62.353 63.100 -0.432 0.000 0.772 155 P CB 0.638 31.846 31.700 -0.821 0.000 0.862 156 K N 3.806 124.169 120.400 -0.060 0.000 2.264 156 K HA 0.409 4.729 4.320 -0.000 0.000 0.277 156 K C -0.142 176.441 176.600 -0.029 0.000 1.067 156 K CA -0.114 56.171 56.287 -0.004 0.000 0.900 156 K CB 0.477 33.045 32.500 0.112 0.000 1.124 156 K HN 0.433 nan 8.250 nan 0.000 0.469 157 L N 4.290 125.378 121.223 -0.226 0.000 2.305 157 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 157 L C -0.783 175.781 176.870 -0.510 0.000 1.013 157 L CA -0.779 53.924 54.840 -0.228 0.000 0.819 157 L CB 0.574 42.523 42.059 -0.184 0.000 1.227 157 L HN 0.394 nan 8.230 nan 0.000 0.417 158 F N 3.843 123.753 119.950 -0.067 0.000 2.427 158 F HA 0.539 5.066 4.527 0.000 0.000 0.348 158 F C 0.100 175.861 175.800 -0.066 0.000 1.125 158 F CA -0.453 57.504 58.000 -0.071 0.000 0.989 158 F CB 1.422 40.413 39.000 -0.015 0.000 1.165 158 F HN 0.241 nan 8.300 nan 0.000 0.442 159 I N 4.975 125.542 120.570 -0.005 0.000 2.377 159 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 159 I C -0.572 175.560 176.117 0.024 0.000 0.987 159 I CA -0.460 60.836 61.300 -0.007 0.000 1.185 159 I CB 1.454 39.407 38.000 -0.077 0.000 1.341 159 I HN 0.403 nan 8.210 nan 0.000 0.455 160 I N 5.798 126.393 120.570 0.042 0.000 2.448 160 I HA 0.245 4.415 4.170 -0.000 0.000 0.281 160 I C -0.562 175.577 176.117 0.037 0.000 1.027 160 I CA -0.595 60.734 61.300 0.048 0.000 1.111 160 I CB 1.585 39.622 38.000 0.061 0.000 1.236 160 I HN 0.459 nan 8.210 nan 0.000 0.452 161 Q N 6.379 126.198 119.800 0.032 0.000 2.466 161 Q HA 0.824 5.164 4.340 -0.000 0.000 0.242 161 Q C -1.166 174.858 176.000 0.040 0.000 1.046 161 Q CA -0.327 55.492 55.803 0.028 0.000 0.841 161 Q CB 1.246 29.993 28.738 0.015 0.000 1.193 161 Q HN 0.788 nan 8.270 nan 0.000 0.508 162 A N 1.851 124.701 122.820 0.050 0.000 2.567 162 A HA 0.550 4.870 4.320 -0.000 0.000 0.291 162 A C -1.001 176.630 177.584 0.077 0.000 1.048 162 A CA -0.755 51.327 52.037 0.075 0.000 0.661 162 A CB 0.502 19.569 19.000 0.111 0.000 1.288 162 A HN 0.616 nan 8.150 nan 0.000 0.424 163 C N 0.144 119.507 119.300 0.104 0.000 2.605 163 C HA 0.503 4.962 4.460 -0.000 0.000 0.404 163 C C 1.556 176.596 174.990 0.082 0.000 1.284 163 C CA -0.039 59.032 59.018 0.087 0.000 2.199 163 C CB 0.054 27.852 27.740 0.096 0.000 2.647 163 C HN 0.809 nan 8.230 nan 0.000 0.604 164 R N 1.008 121.542 120.500 0.057 0.000 2.613 164 R HA 0.417 4.757 4.340 -0.000 0.000 0.361 164 R C 0.640 176.963 176.300 0.039 0.000 1.072 164 R CA 0.336 56.462 56.100 0.043 0.000 1.089 164 R CB 0.458 30.776 30.300 0.030 0.000 1.343 164 R HN 1.059 nan 8.270 nan 0.000 0.571 165 G N -0.335 108.495 108.800 0.048 0.000 2.332 165 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.265 165 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.265 165 G C -0.291 174.630 174.900 0.035 0.000 1.329 165 G CA -0.168 44.955 45.100 0.039 0.000 0.949 165 G HN 0.011 nan 8.290 nan 0.000 0.476 166 T N -1.540 113.027 114.554 0.023 0.000 3.442 166 T HA 0.568 4.918 4.350 -0.000 0.000 0.295 166 T C 0.010 174.717 174.700 0.012 0.000 1.007 166 T CA 0.083 62.192 62.100 0.016 0.000 0.962 166 T CB 0.662 69.534 68.868 0.008 0.000 1.187 166 T HN 0.486 nan 8.240 nan 0.000 0.490 167 E N 1.083 121.291 120.200 0.013 0.000 2.318 167 E HA 0.651 5.001 4.350 -0.000 0.000 0.265 167 E C -0.843 175.763 176.600 0.011 0.000 1.069 167 E CA -0.581 55.825 56.400 0.010 0.000 0.893 167 E CB 1.063 30.769 29.700 0.011 0.000 1.076 167 E HN 0.359 nan 8.360 nan 0.000 0.414 168 L N 1.737 122.965 121.223 0.008 0.000 2.356 168 L HA 0.282 4.622 4.340 -0.000 0.000 0.277 168 L C -0.506 176.369 176.870 0.007 0.000 0.996 168 L CA -0.590 54.255 54.840 0.008 0.000 0.822 168 L CB 1.703 43.766 42.059 0.006 0.000 1.256 168 L HN 0.424 nan 8.230 nan 0.000 0.413 169 D N 2.044 122.449 120.400 0.008 0.000 2.453 169 D HA 0.105 4.745 4.640 -0.000 0.000 0.223 169 D C 0.588 176.892 176.300 0.006 0.000 1.183 169 D CA -0.167 53.838 54.000 0.007 0.000 0.933 169 D CB 1.114 41.919 40.800 0.008 0.000 1.038 169 D HN 0.650 nan 8.370 nan 0.000 0.513 170 C N 2.996 122.300 119.300 0.005 0.000 2.466 170 C HA 0.189 4.649 4.460 -0.000 0.000 0.283 170 C C 1.526 176.519 174.990 0.004 0.000 1.472 170 C CA 0.283 59.304 59.018 0.005 0.000 1.765 170 C CB -1.575 26.167 27.740 0.004 0.000 1.724 170 C HN 0.850 nan 8.230 nan 0.000 0.560 171 G N 0.705 109.508 108.800 0.005 0.000 2.907 171 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.242 171 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.242 171 G C -0.881 174.022 174.900 0.004 0.000 1.448 171 G CA 0.052 45.155 45.100 0.005 0.000 0.911 171 G HN 0.582 nan 8.290 nan 0.000 0.553 172 I N -0.061 120.512 120.570 0.004 0.000 2.468 172 I HA 0.580 4.750 4.170 -0.000 0.000 0.285 172 I C -0.043 176.076 176.117 0.003 0.000 1.039 172 I CA -1.118 60.184 61.300 0.004 0.000 1.074 172 I CB 1.428 39.430 38.000 0.004 0.000 1.228 172 I HN 0.816 nan 8.210 nan 0.000 0.436 173 E N 0.000 120.202 120.200 0.003 0.000 2.725 173 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 173 E CA 0.000 56.402 56.400 0.003 0.000 0.976 173 E CB 0.000 29.702 29.700 0.003 0.000 0.812 173 E HN 0.000 nan 8.360 nan 0.000 0.440