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 1nme_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 DCGIET 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 -0.003 0.000 1.055 29 S CA 0.000 58.198 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 0.818 109.616 108.800 -0.004 0.000 2.611 30 G HA2 0.486 4.446 3.960 0.000 0.000 0.273 30 G HA3 0.486 4.446 3.960 0.000 0.000 0.273 30 G C -0.070 174.828 174.900 -0.003 0.000 1.305 30 G CA -0.673 44.425 45.100 -0.003 0.000 1.010 30 G HN 0.782 nan 8.290 nan 0.000 0.509 31 I N 0.341 120.909 120.570 -0.003 0.000 2.821 31 I HA 0.004 4.174 4.170 0.000 0.000 0.294 31 I C 0.825 176.940 176.117 -0.004 0.000 1.210 31 I CA 0.691 61.989 61.300 -0.003 0.000 1.430 31 I CB 0.750 38.748 38.000 -0.003 0.000 1.356 31 I HN 0.250 nan 8.210 nan 0.000 0.563 32 S N 7.792 123.489 115.700 -0.004 0.000 2.474 32 S HA 0.620 5.090 4.470 0.000 0.000 0.321 32 S C -0.593 174.004 174.600 -0.006 0.000 1.080 32 S CA -0.776 57.422 58.200 -0.005 0.000 1.106 32 S CB 0.404 63.601 63.200 -0.005 0.000 0.984 32 S HN 0.426 nan 8.310 nan 0.000 0.464 33 L N 3.811 125.030 121.223 -0.008 0.000 2.331 33 L HA 0.573 4.913 4.340 0.000 0.000 0.275 33 L C -0.476 176.385 176.870 -0.015 0.000 1.022 33 L CA -0.884 53.950 54.840 -0.011 0.000 0.812 33 L CB 1.523 43.575 42.059 -0.011 0.000 1.257 33 L HN 0.651 nan 8.230 nan 0.000 0.435 34 D N -0.656 119.731 120.400 -0.022 0.000 3.018 34 D HA 0.118 4.758 4.640 0.000 0.000 0.331 34 D C 0.119 176.383 176.300 -0.060 0.000 1.334 34 D CA -0.409 53.572 54.000 -0.031 0.000 0.900 34 D CB 0.021 40.806 40.800 -0.024 0.000 1.059 34 D HN 0.242 nan 8.370 nan 0.000 0.498 35 N N 0.024 118.692 118.700 -0.054 0.000 2.392 35 N HA 0.002 4.742 4.740 0.000 0.000 0.177 35 N C -0.015 175.436 175.510 -0.100 0.000 1.066 35 N CA 0.271 53.278 53.050 -0.070 0.000 0.895 35 N CB 0.521 38.984 38.487 -0.041 0.000 0.988 35 N HN 0.414 nan 8.380 nan 0.000 0.457 36 S N -0.547 115.106 115.700 -0.079 0.000 2.542 36 S HA 0.460 4.930 4.470 0.000 0.000 0.293 36 S C -0.659 173.919 174.600 -0.035 0.000 1.089 36 S CA -0.848 57.315 58.200 -0.062 0.000 0.961 36 S CB 1.219 64.430 63.200 0.018 0.000 1.062 36 S HN -0.006 nan 8.310 nan 0.000 0.483 37 Y N 1.785 122.121 120.300 0.061 0.000 2.597 37 Y HA 0.163 4.713 4.550 0.000 0.000 0.336 37 Y C 1.209 177.164 175.900 0.092 0.000 1.216 37 Y CA 0.205 58.355 58.100 0.083 0.000 1.463 37 Y CB 0.563 39.078 38.460 0.092 0.000 1.303 37 Y HN 0.700 nan 8.280 nan 0.000 0.576 38 K N 3.882 124.463 120.400 0.300 0.000 2.382 38 K HA 0.051 4.371 4.320 0.000 0.000 0.286 38 K C -0.152 176.617 176.600 0.283 0.000 1.062 38 K CA 0.024 56.440 56.287 0.214 0.000 1.000 38 K CB 0.100 32.700 32.500 0.167 0.000 0.954 38 K HN 0.671 nan 8.250 nan 0.000 0.470 39 M N 3.712 123.425 119.600 0.187 0.000 2.589 39 M HA 0.033 4.513 4.480 0.000 0.000 0.344 39 M C -0.306 176.066 176.300 0.120 0.000 1.168 39 M CA 0.038 55.443 55.300 0.175 0.000 0.956 39 M CB 0.369 33.048 32.600 0.131 0.000 1.370 39 M HN 0.569 nan 8.290 nan 0.000 0.518 40 D N -1.006 119.443 120.400 0.082 0.000 2.559 40 D HA 0.057 4.697 4.640 0.000 0.000 0.234 40 D C -0.027 176.268 176.300 -0.009 0.000 1.226 40 D CA -0.353 53.658 54.000 0.019 0.000 0.830 40 D CB -0.474 40.313 40.800 -0.022 0.000 1.028 40 D HN 0.063 nan 8.370 nan 0.000 0.492 41 Y N 1.001 121.306 120.300 0.007 0.000 2.459 41 Y HA 0.127 4.677 4.550 0.000 0.000 0.349 41 Y C -0.760 175.136 175.900 -0.008 0.000 1.266 41 Y CA -1.225 56.879 58.100 0.007 0.000 1.483 41 Y CB -0.041 38.429 38.460 0.016 0.000 1.362 41 Y HN -0.106 nan 8.280 nan 0.000 0.628 42 P HA -0.150 nan 4.420 nan 0.000 0.217 42 P C -0.771 176.562 177.300 0.054 0.000 1.148 42 P CA 1.638 64.785 63.100 0.080 0.000 0.828 42 P CB 0.284 32.029 31.700 0.075 0.000 0.783 43 E N -1.886 118.354 120.200 0.066 0.000 2.238 43 E HA 0.248 4.598 4.350 0.000 0.000 0.267 43 E C 0.800 177.375 176.600 -0.042 0.000 0.887 43 E CA -0.716 55.685 56.400 0.001 0.000 0.769 43 E CB 1.261 30.963 29.700 0.002 0.000 1.187 43 E HN -0.170 nan 8.360 nan 0.000 0.416 44 M N 0.956 120.454 119.600 -0.171 0.000 2.117 44 M HA 0.038 4.518 4.480 0.000 0.000 0.262 44 M C 0.961 177.070 176.300 -0.317 0.000 1.065 44 M CA 1.511 56.589 55.300 -0.371 0.000 1.114 44 M CB -0.912 31.202 32.600 -0.811 0.000 1.361 44 M HN 0.843 nan 8.290 nan 0.000 0.408 45 G N -0.437 108.254 108.800 -0.181 0.000 2.347 45 G HA2 0.047 4.007 3.960 0.000 0.000 0.341 45 G HA3 0.047 4.007 3.960 0.000 0.000 0.341 45 G C -1.187 173.842 174.900 0.215 0.000 1.287 45 G CA -1.032 44.116 45.100 0.081 0.000 0.984 45 G HN 0.230 nan 8.290 nan 0.000 0.526 46 L N -0.638 120.751 121.223 0.276 0.000 2.395 46 L HA 0.567 4.907 4.340 0.000 0.000 0.269 46 L C 0.551 177.395 176.870 -0.043 0.000 1.133 46 L CA -0.611 54.339 54.840 0.183 0.000 0.812 46 L CB 1.505 43.740 42.059 0.294 0.000 1.125 46 L HN 0.715 nan 8.230 nan 0.000 0.452 47 C N 5.122 124.332 119.300 -0.151 0.000 2.437 47 C HA 0.464 4.924 4.460 0.000 0.000 0.307 47 C C -0.078 174.690 174.990 -0.369 0.000 1.093 47 C CA -0.725 57.999 59.018 -0.489 0.000 1.463 47 C CB -0.643 26.755 27.740 -0.571 0.000 1.926 47 C HN 0.523 nan 8.230 nan 0.000 0.420 48 I N 6.946 127.261 120.570 -0.425 0.000 2.352 48 I HA 0.340 4.510 4.170 0.000 0.000 0.290 48 I C 0.261 176.234 176.117 -0.240 0.000 1.036 48 I CA -0.233 60.937 61.300 -0.218 0.000 1.336 48 I CB 0.850 38.804 38.000 -0.076 0.000 1.407 48 I HN 0.553 nan 8.210 nan 0.000 0.497 49 I N 7.428 127.903 120.570 -0.158 0.000 2.355 49 I HA 0.369 4.539 4.170 0.000 0.000 0.288 49 I C 0.039 176.119 176.117 -0.062 0.000 0.999 49 I CA -0.396 60.825 61.300 -0.132 0.000 1.163 49 I CB 1.335 39.266 38.000 -0.115 0.000 1.316 49 I HN 0.322 nan 8.210 nan 0.000 0.454 50 I N 5.873 126.420 120.570 -0.038 0.000 2.297 50 I HA 0.197 4.367 4.170 0.000 0.000 0.291 50 I C -0.080 176.037 176.117 -0.000 0.000 1.033 50 I CA -0.278 61.020 61.300 -0.003 0.000 1.253 50 I CB 0.892 38.910 38.000 0.030 0.000 1.396 50 I HN 0.516 nan 8.210 nan 0.000 0.476 51 N N 6.058 124.753 118.700 -0.008 0.000 2.707 51 N HA 0.216 4.956 4.740 0.000 0.000 0.235 51 N C -1.005 174.490 175.510 -0.025 0.000 1.028 51 N CA -0.450 52.595 53.050 -0.008 0.000 0.906 51 N CB 0.409 38.888 38.487 -0.013 0.000 1.131 51 N HN 0.346 nan 8.380 nan 0.000 0.509 52 N N 2.375 121.069 118.700 -0.011 0.000 2.462 52 N HA 0.142 4.882 4.740 0.000 0.000 0.242 52 N C 0.564 176.027 175.510 -0.078 0.000 1.010 52 N CA -0.116 52.864 53.050 -0.117 0.000 0.939 52 N CB 1.715 40.142 38.487 -0.100 0.000 1.127 52 N HN 0.597 nan 8.380 nan 0.000 0.509 53 K N 1.763 122.077 120.400 -0.143 0.000 2.286 53 K HA 0.217 4.537 4.320 0.000 0.000 0.203 53 K C -0.340 176.281 176.600 0.035 0.000 1.078 53 K CA 0.336 56.630 56.287 0.011 0.000 0.957 53 K CB 0.423 32.925 32.500 0.003 0.000 1.018 53 K HN 0.333 nan 8.250 nan 0.000 0.484 54 N N 0.768 119.371 118.700 -0.160 0.000 2.408 54 N HA 0.228 4.968 4.740 0.000 0.000 0.280 54 N C -1.312 174.054 175.510 -0.240 0.000 1.002 54 N CA -0.180 52.837 53.050 -0.056 0.000 0.907 54 N CB 1.208 39.675 38.487 -0.034 0.000 1.161 54 N HN -0.043 nan 8.380 nan 0.000 0.488 55 F N 0.154 120.176 119.950 0.120 0.000 2.538 55 F HA 0.334 4.861 4.527 -0.000 0.000 0.325 55 F C 1.308 177.218 175.800 0.183 0.000 1.066 55 F CA -0.758 57.343 58.000 0.167 0.000 0.946 55 F CB 1.055 40.125 39.000 0.116 0.000 1.199 55 F HN 0.244 nan 8.300 nan 0.000 0.473 56 H N 1.121 120.305 119.070 0.191 0.000 2.757 56 H HA 0.068 4.624 4.556 -0.000 0.000 0.370 56 H C 0.448 175.829 175.328 0.089 0.000 1.172 56 H CA -0.106 56.006 56.048 0.106 0.000 1.426 56 H CB 1.165 30.980 29.762 0.087 0.000 1.438 56 H HN 0.538 nan 8.280 nan 0.000 0.612 57 K N 0.660 121.145 120.400 0.141 0.000 2.057 57 K HA -0.083 4.237 4.320 0.000 0.000 0.206 57 K C 2.027 178.665 176.600 0.063 0.000 1.050 57 K CA 1.236 57.568 56.287 0.076 0.000 0.935 57 K CB 0.080 32.602 32.500 0.037 0.000 0.715 57 K HN 0.318 nan 8.250 nan 0.000 0.439 58 S N 0.268 116.017 115.700 0.082 0.000 2.515 58 S HA -0.084 4.386 4.470 0.000 0.000 0.231 58 S C 1.779 176.398 174.600 0.031 0.000 0.987 58 S CA 1.338 59.568 58.200 0.051 0.000 0.936 58 S CB -0.450 62.785 63.200 0.059 0.000 0.766 58 S HN 0.583 nan 8.310 nan 0.000 0.528 59 T N -0.776 113.803 114.554 0.042 0.000 2.995 59 T HA 0.188 4.538 4.350 0.000 0.000 0.269 59 T C 1.678 176.308 174.700 -0.117 0.000 1.091 59 T CA 0.902 62.989 62.100 -0.022 0.000 1.128 59 T CB -0.642 68.231 68.868 0.009 0.000 0.891 59 T HN 0.533 nan 8.240 nan 0.000 0.492 60 G N 1.617 110.368 108.800 -0.081 0.000 2.198 60 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 60 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 60 G C -0.053 174.716 174.900 -0.218 0.000 1.025 60 G CA 0.382 45.412 45.100 -0.118 0.000 0.769 60 G HN 0.603 nan 8.290 nan 0.000 0.507 61 M N 1.623 121.066 119.600 -0.262 0.000 2.238 61 M HA 0.370 4.850 4.480 0.000 0.000 0.350 61 M C 1.039 177.197 176.300 -0.237 0.000 1.138 61 M CA -0.293 54.698 55.300 -0.515 0.000 1.040 61 M CB 1.430 33.483 32.600 -0.913 0.000 1.639 61 M HN 0.353 nan 8.290 nan 0.000 0.451 62 T N -0.000 114.431 114.554 -0.204 0.000 2.899 62 T HA 0.298 4.648 4.350 0.000 0.000 0.295 62 T C 0.352 175.191 174.700 0.231 0.000 1.033 62 T CA -0.905 61.217 62.100 0.037 0.000 1.084 62 T CB 0.678 69.567 68.868 0.035 0.000 0.979 62 T HN 0.588 nan 8.240 nan 0.000 0.532 63 S N 1.320 117.146 115.700 0.210 0.000 2.560 63 S HA 0.155 4.625 4.470 0.000 0.000 0.284 63 S C 0.682 175.393 174.600 0.185 0.000 1.327 63 S CA -0.585 57.763 58.200 0.246 0.000 1.055 63 S CB 0.091 63.379 63.200 0.147 0.000 0.868 63 S HN 0.564 nan 8.310 nan 0.000 0.506 64 R N 2.293 122.906 120.500 0.188 0.000 3.570 64 R HA 0.173 4.513 4.340 0.000 0.000 0.233 64 R C -0.245 176.085 176.300 0.049 0.000 1.492 64 R CA -0.167 55.975 56.100 0.071 0.000 1.504 64 R CB 0.085 30.404 30.300 0.032 0.000 1.314 64 R HN 0.444 nan 8.270 nan 0.000 0.687 65 S N 0.577 116.304 115.700 0.045 0.000 2.563 65 S HA 0.129 4.599 4.470 0.000 0.000 0.294 65 S C 1.460 176.071 174.600 0.019 0.000 1.279 65 S CA 0.990 59.208 58.200 0.031 0.000 1.069 65 S CB 0.968 64.185 63.200 0.028 0.000 0.828 65 S HN 0.911 nan 8.310 nan 0.000 0.497 66 G N 2.444 111.253 108.800 0.016 0.000 2.232 66 G HA2 -0.306 3.654 3.960 0.000 0.000 0.226 66 G HA3 -0.306 3.654 3.960 0.000 0.000 0.226 66 G C 1.002 175.908 174.900 0.010 0.000 0.996 66 G CA 0.541 45.648 45.100 0.011 0.000 0.626 66 G HN 0.717 nan 8.290 nan 0.000 0.509 67 T N 0.373 114.934 114.554 0.012 0.000 2.881 67 T HA -0.033 4.317 4.350 0.000 0.000 0.270 67 T C 1.948 176.654 174.700 0.009 0.000 1.068 67 T CA 2.212 64.319 62.100 0.011 0.000 1.131 67 T CB -0.351 68.527 68.868 0.017 0.000 0.871 67 T HN 0.361 nan 8.240 nan 0.000 0.479 68 D N 0.518 120.923 120.400 0.009 0.000 2.178 68 D HA -0.035 4.605 4.640 0.000 0.000 0.202 68 D C 2.213 178.517 176.300 0.007 0.000 0.974 68 D CA 0.671 54.675 54.000 0.006 0.000 0.841 68 D CB -0.397 40.407 40.800 0.006 0.000 0.953 68 D HN 0.320 nan 8.370 nan 0.000 0.478 69 V N 1.483 121.402 119.914 0.008 0.000 2.295 69 V HA -0.234 3.886 4.120 0.000 0.000 0.246 69 V C 1.911 178.011 176.094 0.009 0.000 1.049 69 V CA 1.755 64.060 62.300 0.008 0.000 1.024 69 V CB -0.417 31.410 31.823 0.007 0.000 0.648 69 V HN 0.052 nan 8.190 nan 0.000 0.447 70 D N 0.443 120.849 120.400 0.009 0.000 2.104 70 D HA -0.135 4.505 4.640 0.000 0.000 0.194 70 D C 2.240 178.548 176.300 0.014 0.000 0.994 70 D CA 1.762 55.769 54.000 0.012 0.000 0.830 70 D CB -0.463 40.343 40.800 0.009 0.000 0.959 70 D HN 0.423 nan 8.370 nan 0.000 0.452 71 A N 0.846 123.671 122.820 0.008 0.000 1.902 71 A HA -0.075 4.245 4.320 0.000 0.000 0.217 71 A C 2.290 179.881 177.584 0.012 0.000 1.181 71 A CA 2.402 54.442 52.037 0.004 0.000 0.623 71 A CB -0.768 18.231 19.000 -0.002 0.000 0.818 71 A HN 0.246 nan 8.150 nan 0.000 0.443 72 A N -0.045 122.783 122.820 0.013 0.000 1.898 72 A HA -0.189 4.131 4.320 0.000 0.000 0.216 72 A C 2.040 179.638 177.584 0.023 0.000 1.181 72 A CA 1.910 53.957 52.037 0.016 0.000 0.620 72 A CB -0.660 18.347 19.000 0.011 0.000 0.819 72 A HN 0.536 nan 8.150 nan 0.000 0.442 73 N N 0.265 118.978 118.700 0.022 0.000 2.069 73 N HA -0.117 4.623 4.740 0.000 0.000 0.191 73 N C 1.613 177.150 175.510 0.046 0.000 1.031 73 N CA 1.701 54.765 53.050 0.023 0.000 0.852 73 N CB -0.466 38.030 38.487 0.016 0.000 1.018 73 N HN 0.483 nan 8.380 nan 0.000 0.423 74 L N 0.420 121.685 121.223 0.070 0.000 2.017 74 L HA -0.093 4.247 4.340 0.000 0.000 0.208 74 L C 2.677 179.659 176.870 0.186 0.000 1.073 74 L CA 1.114 56.048 54.840 0.156 0.000 0.745 74 L CB -0.415 41.705 42.059 0.103 0.000 0.894 74 L HN 0.204 nan 8.230 nan 0.000 0.432 75 R N 0.276 120.831 120.500 0.092 0.000 2.091 75 R HA -0.252 4.088 4.340 0.000 0.000 0.238 75 R C 2.242 178.597 176.300 0.093 0.000 1.136 75 R CA 1.969 58.118 56.100 0.081 0.000 0.959 75 R CB -0.102 30.221 30.300 0.038 0.000 0.856 75 R HN 0.223 nan 8.270 nan 0.000 0.437 76 E N -0.189 120.048 120.200 0.061 0.000 2.047 76 E HA -0.111 4.239 4.350 0.000 0.000 0.191 76 E C 1.707 178.322 176.600 0.026 0.000 0.987 76 E CA 2.230 58.653 56.400 0.039 0.000 0.799 76 E CB -0.298 29.413 29.700 0.018 0.000 0.752 76 E HN 0.312 nan 8.360 nan 0.000 0.449 77 T N -0.162 114.396 114.554 0.007 0.000 2.708 77 T HA -0.118 4.232 4.350 0.000 0.000 0.266 77 T C 1.459 176.055 174.700 -0.174 0.000 1.037 77 T CA 1.532 63.567 62.100 -0.109 0.000 1.146 77 T CB -0.459 68.308 68.868 -0.168 0.000 0.865 77 T HN 0.151 nan 8.240 nan 0.000 0.435 78 F N 0.973 120.913 119.950 -0.018 0.000 2.367 78 F HA 0.167 4.694 4.527 0.000 0.000 0.298 78 F C 2.528 178.388 175.800 0.100 0.000 1.094 78 F CA 0.417 58.426 58.000 0.015 0.000 1.409 78 F CB -0.252 38.683 39.000 -0.108 0.000 1.064 78 F HN -0.043 nan 8.300 nan 0.000 0.528 79 R N 0.703 121.319 120.500 0.193 0.000 2.091 79 R HA -0.192 4.148 4.340 0.000 0.000 0.238 79 R C 1.735 178.086 176.300 0.085 0.000 1.136 79 R CA 1.842 58.017 56.100 0.126 0.000 0.959 79 R CB -0.303 30.044 30.300 0.078 0.000 0.856 79 R HN 0.193 nan 8.270 nan 0.000 0.437 80 N N 0.495 119.222 118.700 0.045 0.000 2.459 80 N HA -0.073 4.667 4.740 0.000 0.000 0.181 80 N C 1.295 176.815 175.510 0.016 0.000 1.046 80 N CA 0.733 53.792 53.050 0.014 0.000 0.904 80 N CB 0.098 38.577 38.487 -0.015 0.000 0.964 80 N HN 0.323 nan 8.380 nan 0.000 0.444 81 L N 0.623 121.877 121.223 0.051 0.000 2.591 81 L HA 0.130 4.470 4.340 0.000 0.000 0.228 81 L C 0.083 177.003 176.870 0.083 0.000 1.133 81 L CA 0.051 54.946 54.840 0.093 0.000 0.880 81 L CB -0.007 42.154 42.059 0.171 0.000 1.033 81 L HN -0.069 nan 8.230 nan 0.000 0.450 82 K N -1.812 118.631 120.400 0.072 0.000 3.291 82 K HA -0.205 4.115 4.320 0.000 0.000 0.290 82 K C -0.748 175.806 176.600 -0.076 0.000 1.235 82 K CA 0.758 57.040 56.287 -0.007 0.000 0.848 82 K CB -2.722 29.744 32.500 -0.055 0.000 1.295 82 K HN 0.220 nan 8.250 nan 0.000 0.497 83 Y N 1.309 121.657 120.300 0.081 0.000 2.299 83 Y HA 0.182 4.732 4.550 0.000 0.000 0.326 83 Y C 1.319 177.244 175.900 0.040 0.000 1.164 83 Y CA -0.360 57.782 58.100 0.070 0.000 1.234 83 Y CB 0.832 39.361 38.460 0.116 0.000 1.219 83 Y HN 0.064 nan 8.280 nan 0.000 0.497 84 E N 3.004 123.297 120.200 0.155 0.000 1.944 84 E HA 0.232 4.582 4.350 0.000 0.000 0.272 84 E C -1.276 175.375 176.600 0.084 0.000 1.195 84 E CA -0.308 56.149 56.400 0.095 0.000 0.926 84 E CB 0.195 29.934 29.700 0.064 0.000 1.051 84 E HN 0.394 nan 8.360 nan 0.000 0.404 85 V N 5.585 125.540 119.914 0.069 0.000 2.530 85 V HA 0.271 4.391 4.120 0.000 0.000 0.282 85 V C 0.379 176.474 176.094 0.002 0.000 1.048 85 V CA -0.161 62.149 62.300 0.016 0.000 0.997 85 V CB 1.127 32.968 31.823 0.030 0.000 0.987 85 V HN 0.625 nan 8.190 nan 0.000 0.477 86 R N 3.535 124.020 120.500 -0.025 0.000 2.451 86 R HA 0.421 4.761 4.340 0.000 0.000 0.307 86 R C -1.002 175.281 176.300 -0.028 0.000 0.965 86 R CA -0.648 55.445 56.100 -0.012 0.000 0.865 86 R CB 1.353 31.657 30.300 0.007 0.000 1.174 86 R HN 0.669 nan 8.270 nan 0.000 0.455 87 N N 1.924 120.613 118.700 -0.018 0.000 2.479 87 N HA 0.253 4.993 4.740 0.000 0.000 0.285 87 N C -0.911 174.592 175.510 -0.012 0.000 1.075 87 N CA -0.266 52.771 53.050 -0.021 0.000 0.967 87 N CB 0.959 39.437 38.487 -0.015 0.000 1.137 87 N HN 0.093 nan 8.380 nan 0.000 0.472 88 K N 1.690 122.083 120.400 -0.013 0.000 2.471 88 K HA 0.388 4.708 4.320 0.000 0.000 0.252 88 K C -1.152 175.441 176.600 -0.012 0.000 0.938 88 K CA -0.595 55.688 56.287 -0.006 0.000 0.796 88 K CB 1.637 34.140 32.500 0.004 0.000 1.161 88 K HN 0.617 nan 8.250 nan 0.000 0.425 89 N N 1.608 120.298 118.700 -0.016 0.000 2.362 89 N HA 0.197 4.937 4.740 0.000 0.000 0.298 89 N C -1.320 174.165 175.510 -0.042 0.000 1.048 89 N CA -0.639 52.394 53.050 -0.029 0.000 0.858 89 N CB 0.985 39.456 38.487 -0.026 0.000 1.218 89 N HN 0.397 nan 8.380 nan 0.000 0.488 90 D N 1.249 121.602 120.400 -0.078 0.000 2.812 90 D HA -0.170 4.470 4.640 0.000 0.000 0.237 90 D C -0.844 175.417 176.300 -0.066 0.000 1.162 90 D CA 0.841 54.770 54.000 -0.119 0.000 0.740 90 D CB -0.721 40.017 40.800 -0.103 0.000 1.000 90 D HN 0.413 nan 8.370 nan 0.000 0.416 91 L N 0.537 121.730 121.223 -0.049 0.000 2.312 91 L HA 0.300 4.640 4.340 0.000 0.000 0.281 91 L C 1.685 178.551 176.870 -0.007 0.000 1.070 91 L CA -0.653 54.181 54.840 -0.010 0.000 0.805 91 L CB 1.155 43.221 42.059 0.012 0.000 1.174 91 L HN 0.135 nan 8.230 nan 0.000 0.434 92 T N -0.884 113.670 114.554 0.000 0.000 2.802 92 T HA 0.083 4.433 4.350 0.000 0.000 0.305 92 T C 1.362 176.071 174.700 0.016 0.000 1.053 92 T CA -0.530 61.559 62.100 -0.017 0.000 1.058 92 T CB 0.705 69.557 68.868 -0.027 0.000 0.988 92 T HN 0.787 nan 8.240 nan 0.000 0.539 93 R N 0.945 121.457 120.500 0.019 0.000 2.103 93 R HA -0.197 4.143 4.340 0.000 0.000 0.242 93 R C 1.633 177.955 176.300 0.037 0.000 1.142 93 R CA 1.961 58.083 56.100 0.036 0.000 0.960 93 R CB -0.717 29.600 30.300 0.029 0.000 0.858 93 R HN 0.725 nan 8.270 nan 0.000 0.439 94 E N 1.091 121.306 120.200 0.025 0.000 2.072 94 E HA -0.134 4.216 4.350 0.000 0.000 0.191 94 E C 1.926 178.545 176.600 0.032 0.000 0.985 94 E CA 1.683 58.101 56.400 0.030 0.000 0.801 94 E CB -0.031 29.681 29.700 0.020 0.000 0.750 94 E HN 0.562 nan 8.360 nan 0.000 0.452 95 E N 0.126 120.342 120.200 0.027 0.000 2.106 95 E HA -0.111 4.239 4.350 0.000 0.000 0.192 95 E C 2.024 178.647 176.600 0.038 0.000 0.984 95 E CA 0.610 57.025 56.400 0.026 0.000 0.806 95 E CB -0.055 29.658 29.700 0.021 0.000 0.750 95 E HN 0.255 nan 8.360 nan 0.000 0.458 96 I N 0.517 121.120 120.570 0.055 0.000 2.142 96 I HA -0.279 3.891 4.170 0.000 0.000 0.240 96 I C 2.296 178.478 176.117 0.109 0.000 1.078 96 I CA 0.926 62.277 61.300 0.084 0.000 1.343 96 I CB -0.237 37.819 38.000 0.094 0.000 1.046 96 I HN 0.009 nan 8.210 nan 0.000 0.405 97 V N 0.763 120.747 119.914 0.115 0.000 2.343 97 V HA -0.309 3.811 4.120 0.000 0.000 0.247 97 V C 2.491 178.605 176.094 0.033 0.000 1.051 97 V CA 2.223 64.626 62.300 0.173 0.000 1.036 97 V CB -0.721 31.213 31.823 0.185 0.000 0.654 97 V HN 0.524 nan 8.190 nan 0.000 0.451 98 E N -0.003 120.197 120.200 0.000 0.000 2.077 98 E HA -0.262 4.088 4.350 0.000 0.000 0.193 98 E C 2.205 178.749 176.600 -0.094 0.000 0.989 98 E CA 1.551 57.913 56.400 -0.062 0.000 0.800 98 E CB -0.134 29.551 29.700 -0.025 0.000 0.746 98 E HN 0.461 nan 8.360 nan 0.000 0.452 99 L N 0.653 121.859 121.223 -0.028 0.000 2.017 99 L HA -0.191 4.149 4.340 0.000 0.000 0.208 99 L C 2.265 179.132 176.870 -0.006 0.000 1.073 99 L CA 1.759 56.598 54.840 -0.000 0.000 0.745 99 L CB -0.424 41.665 42.059 0.049 0.000 0.894 99 L HN 0.207 nan 8.230 nan 0.000 0.432 100 M N -0.683 118.926 119.600 0.017 0.000 2.117 100 M HA -0.166 4.314 4.480 0.000 0.000 0.262 100 M C 2.436 178.473 176.300 -0.439 0.000 1.065 100 M CA 1.553 56.899 55.300 0.076 0.000 1.114 100 M CB -1.527 31.297 32.600 0.372 0.000 1.361 100 M HN 0.323 nan 8.290 nan 0.000 0.408 101 R N 0.592 120.541 120.500 -0.918 0.000 2.080 101 R HA -0.191 4.149 4.340 0.000 0.000 0.236 101 R C 1.662 177.633 176.300 -0.547 0.000 1.137 101 R CA 2.034 57.408 56.100 -1.209 0.000 0.943 101 R CB -0.139 29.585 30.300 -0.958 0.000 0.846 101 R HN 0.270 nan 8.270 nan 0.000 0.431 102 D N -0.245 119.969 120.400 -0.310 0.000 2.117 102 D HA -0.132 4.508 4.640 0.000 0.000 0.197 102 D C 1.934 178.165 176.300 -0.114 0.000 0.987 102 D CA 1.138 55.036 54.000 -0.169 0.000 0.829 102 D CB -0.198 40.543 40.800 -0.098 0.000 0.961 102 D HN 0.097 nan 8.370 nan 0.000 0.460 103 V N 1.228 121.108 119.914 -0.057 0.000 2.343 103 V HA -0.218 3.902 4.120 0.000 0.000 0.247 103 V C 2.511 178.643 176.094 0.064 0.000 1.051 103 V CA 1.955 64.303 62.300 0.081 0.000 1.036 103 V CB -0.651 31.333 31.823 0.268 0.000 0.654 103 V HN 0.290 nan 8.190 nan 0.000 0.451 104 S N -0.287 115.262 115.700 -0.252 0.000 2.474 104 S HA -0.164 4.306 4.470 0.000 0.000 0.235 104 S C 1.730 176.207 174.600 -0.205 0.000 0.997 104 S CA 1.138 59.038 58.200 -0.499 0.000 0.949 104 S CB -0.369 62.207 63.200 -1.041 0.000 0.766 104 S HN 0.644 nan 8.310 nan 0.000 0.517 105 K N 0.927 121.235 120.400 -0.153 0.000 2.393 105 K HA 0.217 4.537 4.320 0.000 0.000 0.193 105 K C 0.406 176.972 176.600 -0.057 0.000 1.026 105 K CA 0.071 56.299 56.287 -0.099 0.000 1.064 105 K CB 0.214 32.643 32.500 -0.118 0.000 0.833 105 K HN 0.571 nan 8.250 nan 0.000 0.521 106 E N 1.433 121.600 120.200 -0.054 0.000 2.409 106 E HA -0.046 4.304 4.350 0.000 0.000 0.257 106 E C -0.471 176.051 176.600 -0.130 0.000 1.150 106 E CA -0.147 56.168 56.400 -0.143 0.000 0.942 106 E CB 0.465 29.990 29.700 -0.292 0.000 0.979 106 E HN -0.027 nan 8.360 nan 0.000 0.447 107 D N 1.016 121.325 120.400 -0.152 0.000 2.365 107 D HA 0.013 4.653 4.640 0.000 0.000 0.237 107 D C -0.092 176.118 176.300 -0.151 0.000 1.190 107 D CA 0.030 53.981 54.000 -0.082 0.000 0.867 107 D CB 0.224 40.995 40.800 -0.049 0.000 1.050 107 D HN 0.427 nan 8.370 nan 0.000 0.491 108 H N 2.361 121.415 119.070 -0.027 0.000 2.519 108 H HA 0.090 4.646 4.556 0.000 0.000 0.289 108 H C 1.451 176.737 175.328 -0.070 0.000 1.040 108 H CA -0.148 55.880 56.048 -0.034 0.000 1.165 108 H CB 0.573 30.316 29.762 -0.031 0.000 1.462 108 H HN 0.314 nan 8.280 nan 0.000 0.555 109 S N 0.986 116.712 115.700 0.042 0.000 2.374 109 S HA -0.149 4.321 4.470 0.000 0.000 0.227 109 S C 1.787 176.399 174.600 0.019 0.000 1.037 109 S CA 1.357 59.573 58.200 0.027 0.000 1.024 109 S CB 0.010 63.240 63.200 0.051 0.000 0.861 109 S HN 0.483 nan 8.310 nan 0.000 0.456 110 K N 0.440 120.864 120.400 0.039 0.000 2.437 110 K HA 0.163 4.483 4.320 0.000 0.000 0.198 110 K C 0.115 176.743 176.600 0.046 0.000 1.024 110 K CA 0.120 56.471 56.287 0.106 0.000 1.148 110 K CB 0.302 32.853 32.500 0.085 0.000 0.860 110 K HN 0.200 nan 8.250 nan 0.000 0.515 111 R N -0.325 120.113 120.500 -0.103 0.000 2.589 111 R HA 0.231 4.571 4.340 0.000 0.000 0.293 111 R C 0.562 176.653 176.300 -0.348 0.000 0.963 111 R CA -0.328 55.712 56.100 -0.101 0.000 0.905 111 R CB 1.648 31.974 30.300 0.044 0.000 1.144 111 R HN -0.085 nan 8.270 nan 0.000 0.459 112 S N 0.269 115.862 115.700 -0.179 0.000 2.414 112 S HA -0.040 4.430 4.470 0.000 0.000 0.227 112 S C 0.574 175.108 174.600 -0.109 0.000 1.022 112 S CA 0.840 58.957 58.200 -0.139 0.000 0.958 112 S CB 0.132 63.392 63.200 0.099 0.000 0.797 112 S HN 0.788 nan 8.310 nan 0.000 0.493 113 S N -0.360 115.321 115.700 -0.031 0.000 2.672 113 S HA 0.713 5.183 4.470 0.000 0.000 0.271 113 S C -1.601 173.085 174.600 0.143 0.000 1.171 113 S CA -0.947 57.267 58.200 0.023 0.000 0.817 113 S CB 1.393 64.636 63.200 0.072 0.000 1.150 113 S HN 0.141 nan 8.310 nan 0.000 0.478 114 F N 0.752 120.636 119.950 -0.109 0.000 2.569 114 F HA 0.776 5.303 4.527 0.000 0.000 0.312 114 F C -1.677 173.904 175.800 -0.364 0.000 1.109 114 F CA -0.629 57.252 58.000 -0.198 0.000 0.919 114 F CB 1.893 40.691 39.000 -0.336 0.000 1.211 114 F HN 0.609 nan 8.300 nan 0.000 0.446 115 V N 5.123 124.251 119.914 -1.311 0.000 2.588 115 V HA 0.491 4.611 4.120 0.000 0.000 0.304 115 V C -1.057 174.084 176.094 -1.588 0.000 1.042 115 V CA -0.878 60.642 62.300 -1.301 0.000 0.877 115 V CB 1.608 32.747 31.823 -1.139 0.000 0.996 115 V HN 1.002 nan 8.190 nan 0.000 0.425 116 C N 5.868 124.377 119.300 -1.319 0.000 2.431 116 C HA 0.833 5.293 4.460 0.000 0.000 0.321 116 C C -0.604 174.076 174.990 -0.515 0.000 1.202 116 C CA -0.204 58.298 59.018 -0.860 0.000 1.398 116 C CB 0.672 27.993 27.740 -0.699 0.000 2.047 116 C HN 0.719 nan 8.230 nan 0.000 0.465 117 V N 7.356 127.046 119.914 -0.372 0.000 2.417 117 V HA 0.514 4.634 4.120 0.000 0.000 0.291 117 V C -0.250 175.787 176.094 -0.095 0.000 1.024 117 V CA -0.374 61.792 62.300 -0.225 0.000 0.861 117 V CB 1.478 33.151 31.823 -0.249 0.000 0.985 117 V HN 0.779 nan 8.190 nan 0.000 0.436 118 L N 6.194 127.403 121.223 -0.023 0.000 2.325 118 L HA 0.616 4.956 4.340 0.000 0.000 0.281 118 L C -0.844 176.046 176.870 0.033 0.000 1.004 118 L CA -0.377 54.480 54.840 0.028 0.000 0.823 118 L CB 1.548 43.651 42.059 0.073 0.000 1.236 118 L HN 0.445 nan 8.230 nan 0.000 0.415 119 L N 3.209 124.456 121.223 0.040 0.000 2.345 119 L HA 0.685 5.025 4.340 0.000 0.000 0.274 119 L C -0.158 176.765 176.870 0.089 0.000 0.999 119 L CA -0.013 54.853 54.840 0.043 0.000 0.849 119 L CB 1.603 43.675 42.059 0.021 0.000 1.220 119 L HN 0.646 nan 8.230 nan 0.000 0.422 120 S N 0.093 115.856 115.700 0.105 0.000 2.683 120 S HA 0.438 4.908 4.470 0.000 0.000 0.269 120 S C -1.083 173.566 174.600 0.081 0.000 1.165 120 S CA -0.723 57.599 58.200 0.203 0.000 0.840 120 S CB 1.151 64.554 63.200 0.339 0.000 1.169 120 S HN 0.583 nan 8.310 nan 0.000 0.490 121 H N 0.169 119.339 119.070 0.167 0.000 2.679 121 H HA 0.530 5.086 4.556 0.000 0.000 0.369 121 H C 0.613 176.141 175.328 0.334 0.000 1.178 121 H CA 0.883 56.965 56.048 0.057 0.000 1.419 121 H CB 0.743 30.308 29.762 -0.329 0.000 1.458 121 H HN 0.841 nan 8.280 nan 0.000 0.605 122 G N 0.449 109.513 108.800 0.440 0.000 2.608 122 G HA2 0.434 4.394 3.960 0.000 0.000 0.291 122 G HA3 0.434 4.394 3.960 0.000 0.000 0.291 122 G C -1.248 173.825 174.900 0.288 0.000 1.425 122 G CA -0.624 44.699 45.100 0.371 0.000 0.787 122 G HN 0.535 nan 8.290 nan 0.000 0.484 123 E N -1.049 119.250 120.200 0.166 0.000 2.446 123 E HA 0.406 4.756 4.350 0.000 0.000 0.269 123 E C -1.173 175.451 176.600 0.039 0.000 0.977 123 E CA -0.943 55.522 56.400 0.108 0.000 0.854 123 E CB 2.075 31.848 29.700 0.122 0.000 1.545 123 E HN 0.415 nan 8.360 nan 0.000 0.448 124 E N 0.035 120.250 120.200 0.025 0.000 2.493 124 E HA 0.186 4.536 4.350 0.000 0.000 0.255 124 E C 0.561 177.150 176.600 -0.019 0.000 0.999 124 E CA 1.644 58.047 56.400 0.004 0.000 0.934 124 E CB 0.036 29.737 29.700 0.003 0.000 0.940 124 E HN 0.698 nan 8.360 nan 0.000 0.473 125 G N 3.845 112.629 108.800 -0.027 0.000 2.184 125 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 125 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 125 G C 0.214 175.069 174.900 -0.075 0.000 0.975 125 G CA 0.341 45.411 45.100 -0.049 0.000 0.642 125 G HN 0.497 nan 8.290 nan 0.000 0.536 126 I N -0.120 120.400 120.570 -0.084 0.000 2.582 126 I HA 0.687 4.857 4.170 0.000 0.000 0.292 126 I C -0.604 175.425 176.117 -0.146 0.000 1.066 126 I CA -1.229 59.971 61.300 -0.166 0.000 1.053 126 I CB 2.024 39.869 38.000 -0.259 0.000 1.241 126 I HN 0.056 nan 8.210 nan 0.000 0.421 127 I N 5.070 125.540 120.570 -0.167 0.000 2.569 127 I HA 0.474 4.644 4.170 0.000 0.000 0.296 127 I C -1.288 174.752 176.117 -0.128 0.000 1.028 127 I CA -0.210 61.059 61.300 -0.052 0.000 1.082 127 I CB 1.512 39.534 38.000 0.037 0.000 1.264 127 I HN 0.215 nan 8.210 nan 0.000 0.429 128 F N 5.281 125.323 119.950 0.153 0.000 2.411 128 F HA 0.591 5.118 4.527 -0.000 0.000 0.350 128 F C 1.146 177.107 175.800 0.269 0.000 1.114 128 F CA -0.019 58.104 58.000 0.205 0.000 1.135 128 F CB 1.157 40.288 39.000 0.217 0.000 1.120 128 F HN 0.539 nan 8.300 nan 0.000 0.495 129 G N 0.729 109.722 108.800 0.322 0.000 2.616 129 G HA2 0.265 4.225 3.960 0.000 0.000 0.268 129 G HA3 0.265 4.225 3.960 0.000 0.000 0.268 129 G C 0.925 176.007 174.900 0.303 0.000 1.213 129 G CA -0.035 45.200 45.100 0.226 0.000 0.926 129 G HN 0.712 nan 8.290 nan 0.000 0.523 130 T N -1.835 112.758 114.554 0.064 0.000 2.977 130 T HA -0.149 4.201 4.350 0.000 0.000 0.271 130 T C 1.404 176.127 174.700 0.038 0.000 1.105 130 T CA 1.485 63.590 62.100 0.009 0.000 1.116 130 T CB -0.136 68.693 68.868 -0.065 0.000 0.878 130 T HN 0.604 nan 8.240 nan 0.000 0.509 131 N N 0.915 119.546 118.700 -0.115 0.000 2.159 131 N HA 0.380 5.120 4.740 0.000 0.000 0.217 131 N C 0.561 176.083 175.510 0.019 0.000 1.223 131 N CA 0.225 53.126 53.050 -0.248 0.000 0.896 131 N CB 0.886 39.055 38.487 -0.530 0.000 1.064 131 N HN 0.626 nan 8.380 nan 0.000 0.518 132 G N 0.276 109.184 108.800 0.181 0.000 2.337 132 G HA2 0.232 4.192 3.960 0.000 0.000 0.298 132 G HA3 0.232 4.192 3.960 0.000 0.000 0.298 132 G C -3.549 171.497 174.900 0.244 0.000 1.335 132 G CA -0.854 44.401 45.100 0.260 0.000 0.875 132 G HN 0.010 nan 8.290 nan 0.000 0.579 133 P HA 0.564 nan 4.420 nan 0.000 0.277 133 P C -0.633 176.548 177.300 -0.198 0.000 1.240 133 P CA -0.389 62.464 63.100 -0.411 0.000 0.798 133 P CB 1.876 33.254 31.700 -0.536 0.000 0.979 134 V N 1.861 121.643 119.914 -0.220 0.000 2.588 134 V HA 0.208 4.328 4.120 0.000 0.000 0.304 134 V C -0.160 175.855 176.094 -0.133 0.000 1.042 134 V CA -0.680 61.555 62.300 -0.108 0.000 0.877 134 V CB 1.685 33.492 31.823 -0.027 0.000 0.996 134 V HN 0.430 nan 8.190 nan 0.000 0.425 135 D N 3.089 123.425 120.400 -0.107 0.000 2.417 135 D HA 0.181 4.821 4.640 0.000 0.000 0.250 135 D C 1.210 177.455 176.300 -0.090 0.000 1.166 135 D CA 0.181 54.118 54.000 -0.105 0.000 0.881 135 D CB 1.534 42.277 40.800 -0.096 0.000 1.164 135 D HN 0.393 nan 8.370 nan 0.000 0.467 136 L N 2.455 123.622 121.223 -0.092 0.000 2.127 136 L HA -0.230 4.110 4.340 0.000 0.000 0.211 136 L C 2.203 178.992 176.870 -0.135 0.000 1.089 136 L CA 1.122 55.905 54.840 -0.095 0.000 0.757 136 L CB -0.205 41.798 42.059 -0.094 0.000 0.899 136 L HN 0.283 nan 8.230 nan 0.000 0.434 137 K N 0.671 120.992 120.400 -0.132 0.000 2.147 137 K HA -0.220 4.100 4.320 0.000 0.000 0.205 137 K C 2.050 178.536 176.600 -0.190 0.000 1.049 137 K CA 1.381 57.576 56.287 -0.153 0.000 0.936 137 K CB -0.064 32.361 32.500 -0.125 0.000 0.722 137 K HN 0.076 nan 8.250 nan 0.000 0.446 138 K N 0.132 120.426 120.400 -0.177 0.000 2.057 138 K HA -0.075 4.245 4.320 0.000 0.000 0.207 138 K C 1.890 178.303 176.600 -0.311 0.000 1.049 138 K CA 1.511 57.645 56.287 -0.255 0.000 0.931 138 K CB -0.118 32.293 32.500 -0.149 0.000 0.714 138 K HN 0.109 nan 8.250 nan 0.000 0.440 139 I N 0.903 121.434 120.570 -0.064 0.000 2.142 139 I HA -0.279 3.891 4.170 0.000 0.000 0.240 139 I C 2.398 178.632 176.117 0.194 0.000 1.078 139 I CA 1.874 63.281 61.300 0.178 0.000 1.343 139 I CB -0.504 37.597 38.000 0.168 0.000 1.046 139 I HN 0.423 nan 8.210 nan 0.000 0.405 140 T N -2.233 112.259 114.554 -0.104 0.000 2.985 140 T HA -0.030 4.320 4.350 0.000 0.000 0.266 140 T C 1.682 176.377 174.700 -0.008 0.000 1.076 140 T CA 0.731 62.714 62.100 -0.195 0.000 1.135 140 T CB -0.405 68.124 68.868 -0.566 0.000 0.890 140 T HN 0.151 nan 8.240 nan 0.000 0.480 141 N N 1.215 119.818 118.700 -0.162 0.000 2.205 141 N HA -0.012 4.728 4.740 0.000 0.000 0.186 141 N C 1.178 176.584 175.510 -0.174 0.000 1.015 141 N CA 0.805 53.734 53.050 -0.203 0.000 0.862 141 N CB -0.677 37.622 38.487 -0.314 0.000 0.986 141 N HN 0.422 nan 8.380 nan 0.000 0.429 142 F N -0.547 119.353 119.950 -0.083 0.000 2.333 142 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 142 F C 1.288 176.774 175.800 -0.523 0.000 1.083 142 F CA 0.694 58.492 58.000 -0.337 0.000 1.395 142 F CB -0.523 38.162 39.000 -0.525 0.000 1.056 142 F HN -0.000 nan 8.300 nan 0.000 0.529 143 F N -0.872 119.141 119.950 0.104 0.000 2.653 143 F HA 0.243 4.770 4.527 0.000 0.000 0.304 143 F C 1.091 176.897 175.800 0.010 0.000 1.092 143 F CA -0.643 57.372 58.000 0.025 0.000 1.279 143 F CB -0.385 38.663 39.000 0.080 0.000 1.044 143 F HN -0.398 nan 8.300 nan 0.000 0.564 144 R N 0.295 120.856 120.500 0.101 0.000 2.740 144 R HA 0.003 4.343 4.340 0.000 0.000 0.263 144 R C 1.787 178.113 176.300 0.043 0.000 0.997 144 R CA 0.553 56.684 56.100 0.053 0.000 1.108 144 R CB 0.131 30.432 30.300 0.002 0.000 0.969 144 R HN 0.371 nan 8.270 nan 0.000 0.431 145 G N 1.648 110.474 108.800 0.043 0.000 2.450 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 145 G C 0.830 175.742 174.900 0.021 0.000 1.130 145 G CA 1.129 46.251 45.100 0.037 0.000 0.760 145 G HN 0.824 nan 8.290 nan 0.000 0.557 146 D N -0.194 120.212 120.400 0.011 0.000 2.348 146 D HA 0.009 4.649 4.640 0.000 0.000 0.211 146 D C 2.175 178.472 176.300 -0.006 0.000 0.998 146 D CA 0.232 54.234 54.000 0.003 0.000 0.873 146 D CB -0.272 40.528 40.800 -0.000 0.000 0.925 146 D HN 0.356 nan 8.370 nan 0.000 0.524 147 R N -0.912 119.581 120.500 -0.012 0.000 2.279 147 R HA 0.236 4.576 4.340 0.000 0.000 0.195 147 R C 0.147 176.417 176.300 -0.051 0.000 0.905 147 R CA 0.057 56.141 56.100 -0.027 0.000 1.044 147 R CB 0.614 30.897 30.300 -0.028 0.000 1.056 147 R HN 0.095 nan 8.270 nan 0.000 0.535 148 C N 2.308 121.578 119.300 -0.050 0.000 2.492 148 C HA 0.383 4.843 4.460 0.000 0.000 0.284 148 C C 1.358 176.333 174.990 -0.024 0.000 1.082 148 C CA -0.796 58.180 59.018 -0.069 0.000 1.555 148 C CB 0.018 27.679 27.740 -0.131 0.000 1.798 148 C HN 0.329 nan 8.230 nan 0.000 0.413 149 R N 1.718 122.213 120.500 -0.008 0.000 2.148 149 R HA -0.059 4.281 4.340 0.000 0.000 0.227 149 R C 2.185 178.495 176.300 0.017 0.000 1.103 149 R CA 1.600 57.705 56.100 0.008 0.000 0.983 149 R CB -0.405 29.902 30.300 0.011 0.000 0.874 149 R HN 0.848 nan 8.270 nan 0.000 0.451 150 S N -0.378 115.337 115.700 0.025 0.000 2.607 150 S HA 0.078 4.548 4.470 0.000 0.000 0.224 150 S C 1.671 176.274 174.600 0.005 0.000 0.969 150 S CA 0.290 58.513 58.200 0.039 0.000 0.927 150 S CB -0.037 63.215 63.200 0.088 0.000 0.772 150 S HN 0.207 nan 8.310 nan 0.000 0.533 151 L N 1.188 122.391 121.223 -0.033 0.000 2.766 151 L HA 0.227 4.567 4.340 0.000 0.000 0.242 151 L C 0.106 176.968 176.870 -0.012 0.000 1.136 151 L CA -0.174 54.627 54.840 -0.065 0.000 0.933 151 L CB 0.053 42.031 42.059 -0.135 0.000 1.241 151 L HN 0.157 nan 8.230 nan 0.000 0.522 152 T N 0.616 115.178 114.554 0.014 0.000 2.908 152 T HA 0.219 4.569 4.350 0.000 0.000 0.301 152 T C 1.264 176.002 174.700 0.063 0.000 1.019 152 T CA 1.056 63.181 62.100 0.041 0.000 1.152 152 T CB 0.862 69.754 68.868 0.041 0.000 0.966 152 T HN 0.569 nan 8.240 nan 0.000 0.540 153 G N 2.818 111.674 108.800 0.094 0.000 2.184 153 G HA2 -0.258 3.702 3.960 0.000 0.000 0.264 153 G HA3 -0.258 3.702 3.960 0.000 0.000 0.264 153 G C 0.050 175.062 174.900 0.186 0.000 0.975 153 G CA 0.282 45.474 45.100 0.154 0.000 0.642 153 G HN 0.671 nan 8.290 nan 0.000 0.536 154 K N 1.187 121.617 120.400 0.051 0.000 2.156 154 K HA 0.532 4.852 4.320 0.000 0.000 0.254 154 K C -2.523 173.933 176.600 -0.240 0.000 0.950 154 K CA -2.110 54.122 56.287 -0.093 0.000 0.849 154 K CB 2.257 34.694 32.500 -0.105 0.000 1.100 154 K HN -0.007 nan 8.250 nan 0.000 0.434 155 P HA 0.075 nan 4.420 nan 0.000 0.271 155 P C -1.343 175.854 177.300 -0.173 0.000 1.220 155 P CA -0.153 62.667 63.100 -0.466 0.000 0.768 155 P CB 0.528 31.822 31.700 -0.677 0.000 0.848 156 K N 3.561 123.926 120.400 -0.057 0.000 2.425 156 K HA 0.485 4.805 4.320 0.000 0.000 0.259 156 K C -0.457 176.127 176.600 -0.027 0.000 0.978 156 K CA -0.514 55.778 56.287 0.009 0.000 0.883 156 K CB 1.297 33.907 32.500 0.183 0.000 1.110 156 K HN 0.408 nan 8.250 nan 0.000 0.436 157 L N 4.010 125.059 121.223 -0.290 0.000 2.305 157 L HA 0.526 4.867 4.340 0.000 0.000 0.284 157 L C -0.849 175.695 176.870 -0.543 0.000 1.013 157 L CA -0.818 53.866 54.840 -0.260 0.000 0.819 157 L CB 0.502 42.412 42.059 -0.249 0.000 1.227 157 L HN 0.435 nan 8.230 nan 0.000 0.417 158 F N 3.911 123.781 119.950 -0.133 0.000 2.427 158 F HA 0.521 5.048 4.527 0.000 0.000 0.348 158 F C 0.136 175.874 175.800 -0.104 0.000 1.125 158 F CA -0.391 57.528 58.000 -0.135 0.000 0.989 158 F CB 1.543 40.496 39.000 -0.078 0.000 1.165 158 F HN 0.248 nan 8.300 nan 0.000 0.442 159 I N 5.414 125.963 120.570 -0.036 0.000 2.355 159 I HA 0.416 4.586 4.170 0.000 0.000 0.288 159 I C -0.653 175.466 176.117 0.003 0.000 0.999 159 I CA -0.395 60.888 61.300 -0.028 0.000 1.163 159 I CB 1.308 39.254 38.000 -0.089 0.000 1.316 159 I HN 0.432 nan 8.210 nan 0.000 0.454 160 I N 6.138 126.726 120.570 0.030 0.000 2.448 160 I HA 0.214 4.384 4.170 0.000 0.000 0.281 160 I C -0.513 175.623 176.117 0.032 0.000 1.027 160 I CA -0.671 60.652 61.300 0.039 0.000 1.111 160 I CB 1.687 39.719 38.000 0.054 0.000 1.236 160 I HN 0.465 nan 8.210 nan 0.000 0.452 161 Q N 6.382 126.199 119.800 0.028 0.000 2.430 161 Q HA 0.789 5.130 4.340 0.000 0.000 0.245 161 Q C -1.178 174.842 176.000 0.033 0.000 1.021 161 Q CA -0.327 55.491 55.803 0.024 0.000 0.867 161 Q CB 1.219 29.966 28.738 0.015 0.000 1.210 161 Q HN 0.770 nan 8.270 nan 0.000 0.487 162 A N 2.276 125.119 122.820 0.039 0.000 2.583 162 A HA 0.508 4.828 4.320 0.000 0.000 0.292 162 A C -0.843 176.776 177.584 0.058 0.000 1.045 162 A CA -0.771 51.301 52.037 0.058 0.000 0.672 162 A CB 0.453 19.508 19.000 0.091 0.000 1.283 162 A HN 0.659 nan 8.150 nan 0.000 0.419 163 C N 0.298 119.643 119.300 0.075 0.000 2.700 163 C HA 0.395 4.855 4.460 0.000 0.000 0.397 163 C C 1.599 176.629 174.990 0.068 0.000 1.301 163 C CA 0.109 59.167 59.018 0.068 0.000 2.219 163 C CB -0.159 27.627 27.740 0.077 0.000 2.699 163 C HN 0.813 nan 8.230 nan 0.000 0.669 164 R N 0.949 121.478 120.500 0.049 0.000 2.613 164 R HA 0.422 4.762 4.340 0.000 0.000 0.361 164 R C 0.530 176.851 176.300 0.036 0.000 1.072 164 R CA 0.392 56.515 56.100 0.039 0.000 1.089 164 R CB 0.427 30.743 30.300 0.026 0.000 1.343 164 R HN 1.047 nan 8.270 nan 0.000 0.571 165 G N -0.372 108.455 108.800 0.044 0.000 2.340 165 G HA2 -0.172 3.788 3.960 0.000 0.000 0.282 165 G HA3 -0.172 3.788 3.960 0.000 0.000 0.282 165 G C 0.165 175.084 174.900 0.031 0.000 1.312 165 G CA -0.135 44.986 45.100 0.035 0.000 0.942 165 G HN 0.012 nan 8.290 nan 0.000 0.495 166 T N -1.985 112.582 114.554 0.021 0.000 3.040 166 T HA 0.400 4.750 4.350 0.000 0.000 0.266 166 T C 0.489 175.196 174.700 0.011 0.000 1.005 166 T CA 0.593 62.702 62.100 0.015 0.000 0.906 166 T CB 0.317 69.191 68.868 0.009 0.000 1.082 166 T HN 0.564 nan 8.240 nan 0.000 0.531 167 E N 1.401 121.608 120.200 0.012 0.000 2.398 167 E HA 0.394 4.744 4.350 0.000 0.000 0.263 167 E C -0.783 175.822 176.600 0.009 0.000 1.046 167 E CA -0.051 56.354 56.400 0.009 0.000 0.908 167 E CB 0.800 30.505 29.700 0.009 0.000 0.963 167 E HN 0.396 nan 8.360 nan 0.000 0.431 168 L N 2.231 123.458 121.223 0.007 0.000 2.346 168 L HA 0.279 4.619 4.340 0.000 0.000 0.276 168 L C -0.127 176.747 176.870 0.006 0.000 1.006 168 L CA -0.806 54.038 54.840 0.007 0.000 0.817 168 L CB 1.574 43.636 42.059 0.005 0.000 1.272 168 L HN 0.449 nan 8.230 nan 0.000 0.421 169 D N 1.414 121.818 120.400 0.006 0.000 2.359 169 D HA 0.143 4.783 4.640 0.000 0.000 0.230 169 D C 0.450 176.753 176.300 0.005 0.000 1.118 169 D CA -0.354 53.649 54.000 0.006 0.000 0.844 169 D CB 1.684 42.488 40.800 0.007 0.000 1.059 169 D HN 0.566 nan 8.370 nan 0.000 0.493 170 C N 3.203 122.505 119.300 0.004 0.000 2.481 170 C HA 0.304 4.764 4.460 0.000 0.000 0.275 170 C C 1.418 176.410 174.990 0.003 0.000 1.419 170 C CA 0.600 59.620 59.018 0.003 0.000 1.773 170 C CB -1.437 26.305 27.740 0.003 0.000 1.862 170 C HN 0.888 nan 8.230 nan 0.000 0.530 171 G N 0.557 109.359 108.800 0.004 0.000 2.860 171 G HA2 -0.081 3.879 3.960 0.000 0.000 0.553 171 G HA3 -0.081 3.879 3.960 0.000 0.000 0.553 171 G C -1.045 173.856 174.900 0.003 0.000 1.439 171 G CA -0.040 45.062 45.100 0.004 0.000 0.879 171 G HN 0.509 nan 8.290 nan 0.000 0.545 172 I N -0.253 120.319 120.570 0.003 0.000 2.569 172 I HA 0.518 4.688 4.170 0.000 0.000 0.290 172 I C 0.154 176.272 176.117 0.002 0.000 1.088 172 I CA -1.008 60.294 61.300 0.003 0.000 1.047 172 I CB 1.772 39.773 38.000 0.003 0.000 1.237 172 I HN 0.704 nan 8.210 nan 0.000 0.421 173 E N 4.505 124.707 120.200 0.002 0.000 2.384 173 E HA 0.233 4.583 4.350 0.000 0.000 0.266 173 E C -0.262 176.339 176.600 0.002 0.000 1.012 173 E CA 0.159 56.560 56.400 0.002 0.000 0.901 173 E CB 0.683 30.384 29.700 0.002 0.000 0.967 173 E HN 0.720 nan 8.360 nan 0.000 0.435 174 T N 0.000 114.555 114.554 0.002 0.000 3.816 174 T HA 0.000 4.350 4.350 0.000 0.000 0.228 174 T CA 0.000 62.101 62.100 0.002 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658