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 1fq1_1_A DATA FIRST_RESID 21 DATA SEQUENCE EDEQTPIHIS WLSLSRVNCS QFLGLCALPG CKFKDVRRNV QKDTEELKSC DATA SEQUENCE GIQDIFVFCT RGELSKYRVP NLLDLYQQCG IITHHHPIAD GGTPDIASCC DATA SEQUENCE EIMEELTTCL KNYRKTLIHS YGGLGRSCLV AACLLLYLSD TISPEQAIDS DATA SEQUENCE LRDLRGSGAI QTIKQYNYLH EFRDKLAAHL SSR 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.595 176.600 -0.009 0.000 1.382 21 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 21 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 22 D N 0.811 121.204 120.400 -0.012 0.000 4.084 22 D HA -0.365 4.275 4.640 0.001 0.000 0.281 22 D C 1.048 177.342 176.300 -0.011 0.000 2.267 22 D CA 2.114 56.106 54.000 -0.012 0.000 1.036 22 D CB -0.505 40.289 40.800 -0.009 0.000 1.016 22 D HN 0.837 nan 8.370 nan 0.000 1.178 23 E N -1.637 118.555 120.200 -0.012 0.000 2.715 23 E HA -0.585 3.765 4.350 0.001 0.000 0.272 23 E C 1.518 178.113 176.600 -0.009 0.000 1.178 23 E CA 2.429 58.822 56.400 -0.011 0.000 1.307 23 E CB -0.754 28.942 29.700 -0.007 0.000 1.123 23 E HN 0.702 nan 8.360 nan 0.000 0.402 24 Q N 0.834 120.631 119.800 -0.005 0.000 2.220 24 Q HA 0.127 4.467 4.340 0.001 0.000 0.205 24 Q C -0.667 175.332 176.000 -0.000 0.000 0.865 24 Q CA 0.124 55.925 55.803 -0.003 0.000 0.960 24 Q CB 0.692 29.429 28.738 -0.002 0.000 1.097 24 Q HN 0.229 nan 8.270 nan 0.000 0.493 25 T N 2.518 117.072 114.554 -0.001 0.000 2.806 25 T HA 0.341 4.691 4.350 0.001 0.000 0.290 25 T C -2.406 172.300 174.700 0.010 0.000 0.966 25 T CA -1.279 60.824 62.100 0.004 0.000 1.060 25 T CB 1.257 70.125 68.868 0.000 0.000 0.927 25 T HN 0.126 nan 8.240 nan 0.000 0.485 26 P HA 0.047 nan 4.420 nan 0.000 0.266 26 P C -0.408 176.913 177.300 0.034 0.000 1.186 26 P CA -0.456 62.659 63.100 0.024 0.000 0.767 26 P CB 0.134 31.853 31.700 0.032 0.000 0.820 27 I N 2.292 122.873 120.570 0.018 0.000 2.671 27 I HA -0.001 4.170 4.170 0.001 0.000 0.285 27 I C 1.009 177.146 176.117 0.033 0.000 1.148 27 I CA 0.255 61.560 61.300 0.009 0.000 1.386 27 I CB -1.368 36.617 38.000 -0.025 0.000 1.406 27 I HN 0.362 nan 8.210 nan 0.000 0.540 28 H N 6.975 126.017 119.070 -0.046 0.000 2.690 28 H HA 0.584 5.141 4.556 0.001 0.000 0.365 28 H C -0.495 174.784 175.328 -0.081 0.000 1.142 28 H CA 0.173 56.197 56.048 -0.040 0.000 1.417 28 H CB 0.657 30.395 29.762 -0.040 0.000 1.446 28 H HN 0.544 nan 8.280 nan 0.000 0.599 29 I N 2.638 122.717 120.570 -0.819 0.000 2.571 29 I HA 0.132 4.302 4.170 0.001 0.000 0.289 29 I C -0.681 174.952 176.117 -0.808 0.000 1.115 29 I CA -0.564 60.347 61.300 -0.648 0.000 1.045 29 I CB 2.043 39.755 38.000 -0.480 0.000 1.238 29 I HN 0.479 nan 8.210 nan 0.000 0.424 30 S N 4.939 120.317 115.700 -0.537 0.000 2.438 30 S HA 0.378 4.849 4.470 0.001 0.000 0.293 30 S C -1.206 173.126 174.600 -0.446 0.000 1.141 30 S CA -0.459 57.581 58.200 -0.268 0.000 1.080 30 S CB 0.414 63.583 63.200 -0.051 0.000 0.978 30 S HN 0.355 nan 8.310 nan 0.000 0.479 31 W N 3.673 124.978 121.300 0.008 0.000 2.314 31 W HA 0.501 5.162 4.660 0.001 0.000 0.310 31 W C -0.348 176.286 176.519 0.193 0.000 1.075 31 W CA -0.685 56.704 57.345 0.073 0.000 1.253 31 W CB 0.638 30.082 29.460 -0.026 0.000 1.238 31 W HN 0.387 nan 8.180 nan 0.000 0.440 32 L N 3.967 125.396 121.223 0.344 0.000 2.276 32 L HA 0.450 4.790 4.340 0.001 0.000 0.286 32 L C 0.401 177.435 176.870 0.274 0.000 1.061 32 L CA 0.053 55.041 54.840 0.247 0.000 0.807 32 L CB 1.151 43.265 42.059 0.092 0.000 1.177 32 L HN 0.262 nan 8.230 nan 0.000 0.429 33 S N 4.823 120.609 115.700 0.142 0.000 2.523 33 S HA 0.401 4.871 4.470 0.001 0.000 0.275 33 S C 0.400 174.860 174.600 -0.233 0.000 1.281 33 S CA -0.480 57.543 58.200 -0.295 0.000 1.050 33 S CB 0.198 63.323 63.200 -0.124 0.000 0.937 33 S HN 0.658 nan 8.310 nan 0.000 0.492 34 L N 4.671 125.689 121.223 -0.342 0.000 3.062 34 L HA 0.276 4.616 4.340 0.001 0.000 0.255 34 L C 1.474 178.249 176.870 -0.158 0.000 1.274 34 L CA -0.234 54.502 54.840 -0.173 0.000 1.047 34 L CB 0.116 42.101 42.059 -0.122 0.000 1.402 34 L HN 0.557 nan 8.230 nan 0.000 0.550 35 S N 0.706 116.300 115.700 -0.177 0.000 2.406 35 S HA -0.062 4.408 4.470 0.001 0.000 0.224 35 S C 1.859 176.421 174.600 -0.063 0.000 1.030 35 S CA 0.729 58.859 58.200 -0.117 0.000 0.958 35 S CB 0.021 63.156 63.200 -0.109 0.000 0.811 35 S HN 0.578 nan 8.310 nan 0.000 0.489 36 R N 1.689 122.159 120.500 -0.051 0.000 2.369 36 R HA 0.041 4.381 4.340 0.001 0.000 0.200 36 R C 0.856 177.142 176.300 -0.024 0.000 1.046 36 R CA 0.769 56.852 56.100 -0.028 0.000 1.057 36 R CB -0.633 29.656 30.300 -0.017 0.000 0.888 36 R HN 0.428 nan 8.270 nan 0.000 0.474 37 V N -3.099 116.797 119.914 -0.029 0.000 3.166 37 V HA 0.228 4.348 4.120 0.001 0.000 0.332 37 V C -0.452 175.633 176.094 -0.016 0.000 1.434 37 V CA -0.957 61.332 62.300 -0.017 0.000 1.121 37 V CB -0.372 31.445 31.823 -0.008 0.000 1.062 37 V HN 0.370 nan 8.190 nan 0.000 0.489 38 N N -0.834 117.852 118.700 -0.024 0.000 2.740 38 N HA -0.199 4.542 4.740 0.001 0.000 0.248 38 N C -0.131 175.369 175.510 -0.017 0.000 1.062 38 N CA 1.131 54.169 53.050 -0.020 0.000 0.704 38 N CB -1.765 36.715 38.487 -0.011 0.000 0.968 38 N HN 0.665 nan 8.380 nan 0.000 0.547 39 C N 0.855 120.133 119.300 -0.036 0.000 2.456 39 C HA 0.472 4.932 4.460 0.001 0.000 0.325 39 C C 2.026 176.975 174.990 -0.069 0.000 1.217 39 C CA 0.174 59.176 59.018 -0.026 0.000 1.687 39 C CB 1.446 29.175 27.740 -0.019 0.000 2.270 39 C HN 0.559 nan 8.230 nan 0.000 0.499 40 S N 2.884 118.569 115.700 -0.024 0.000 2.446 40 S HA -0.015 4.455 4.470 0.001 0.000 0.225 40 S C 0.700 175.252 174.600 -0.081 0.000 1.016 40 S CA 0.303 58.475 58.200 -0.047 0.000 0.943 40 S CB -0.203 63.006 63.200 0.015 0.000 0.786 40 S HN 0.851 nan 8.310 nan 0.000 0.508 41 Q N 0.753 120.551 119.800 -0.005 0.000 2.651 41 Q HA 0.419 4.759 4.340 0.001 0.000 0.224 41 Q C -0.934 174.996 176.000 -0.117 0.000 1.094 41 Q CA 0.292 56.133 55.803 0.064 0.000 1.018 41 Q CB -0.001 28.815 28.738 0.129 0.000 1.292 41 Q HN 0.481 nan 8.270 nan 0.000 0.588 42 F N -0.107 119.919 119.950 0.125 0.000 2.551 42 F HA 0.412 4.939 4.527 0.000 0.000 0.316 42 F C -0.363 175.614 175.800 0.295 0.000 1.089 42 F CA -1.026 57.098 58.000 0.207 0.000 0.915 42 F CB 1.403 40.548 39.000 0.242 0.000 1.186 42 F HN 0.282 nan 8.300 nan 0.000 0.456 43 L N 2.066 123.509 121.223 0.367 0.000 2.334 43 L HA 0.919 5.259 4.340 0.001 0.000 0.276 43 L C -0.297 176.598 176.870 0.042 0.000 1.014 43 L CA -0.182 54.775 54.840 0.195 0.000 0.815 43 L CB 1.749 43.827 42.059 0.031 0.000 1.268 43 L HN 0.619 nan 8.230 nan 0.000 0.428 44 G N 4.442 113.085 108.800 -0.261 0.000 2.379 44 G HA2 0.637 4.597 3.960 0.001 0.000 0.327 44 G HA3 0.637 4.597 3.960 0.001 0.000 0.327 44 G C -1.677 172.943 174.900 -0.466 0.000 1.145 44 G CA -0.406 44.194 45.100 -0.834 0.000 0.905 44 G HN 0.488 nan 8.290 nan 0.000 0.466 45 L N 1.235 122.188 121.223 -0.450 0.000 2.408 45 L HA 0.701 5.042 4.340 0.001 0.000 0.268 45 L C 0.213 176.956 176.870 -0.212 0.000 0.986 45 L CA -0.503 54.202 54.840 -0.226 0.000 0.820 45 L CB 1.917 43.905 42.059 -0.117 0.000 1.303 45 L HN 0.913 nan 8.230 nan 0.000 0.411 46 C N 0.290 119.513 119.300 -0.128 0.000 3.332 46 C HA 1.000 5.460 4.460 0.001 0.000 0.329 46 C C 0.024 174.963 174.990 -0.085 0.000 1.434 46 C CA -0.760 58.185 59.018 -0.121 0.000 1.314 46 C CB 1.155 28.787 27.740 -0.181 0.000 1.664 46 C HN 1.054 nan 8.230 nan 0.000 0.457 47 A N 0.747 123.494 122.820 -0.122 0.000 2.257 47 A HA 0.631 4.951 4.320 0.001 0.000 0.289 47 A C 0.068 177.503 177.584 -0.247 0.000 1.095 47 A CA -0.651 51.288 52.037 -0.162 0.000 0.836 47 A CB 0.140 19.013 19.000 -0.211 0.000 1.111 47 A HN 1.321 nan 8.150 nan 0.000 0.497 48 L N 1.101 122.166 121.223 -0.263 0.000 2.706 48 L HA 0.039 4.380 4.340 0.001 0.000 0.282 48 L C -2.065 174.650 176.870 -0.259 0.000 1.219 48 L CA -0.600 54.097 54.840 -0.239 0.000 0.935 48 L CB 0.407 42.303 42.059 -0.272 0.000 1.204 48 L HN 0.371 nan 8.230 nan 0.000 0.491 49 P HA 0.190 nan 4.420 nan 0.000 0.282 49 P C 0.459 177.692 177.300 -0.112 0.000 1.262 49 P CA 0.322 63.322 63.100 -0.167 0.000 0.773 49 P CB 1.178 32.809 31.700 -0.116 0.000 0.879 50 G N 2.417 111.165 108.800 -0.087 0.000 2.179 50 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 50 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 50 G C 0.509 175.390 174.900 -0.031 0.000 0.977 50 G CA -0.170 44.899 45.100 -0.052 0.000 0.641 50 G HN 0.750 nan 8.290 nan 0.000 0.533 51 C N 1.612 120.868 119.300 -0.074 0.000 2.437 51 C HA 0.446 4.906 4.460 0.001 0.000 0.399 51 C C 0.875 175.881 174.990 0.027 0.000 1.478 51 C CA 0.518 59.497 59.018 -0.065 0.000 1.538 51 C CB -0.780 26.794 27.740 -0.277 0.000 2.506 51 C HN 0.397 nan 8.230 nan 0.000 0.603 52 K N 5.308 125.794 120.400 0.144 0.000 2.575 52 K HA 0.624 4.944 4.320 0.001 0.000 0.236 52 K C -0.947 175.867 176.600 0.356 0.000 0.976 52 K CA -0.089 56.305 56.287 0.179 0.000 0.985 52 K CB 1.132 33.711 32.500 0.131 0.000 1.198 52 K HN 0.647 nan 8.250 nan 0.000 0.464 53 F N 1.187 121.212 119.950 0.127 0.000 2.725 53 F HA 0.173 4.701 4.527 0.001 0.000 0.309 53 F C -1.009 174.869 175.800 0.129 0.000 1.132 53 F CA -0.960 57.147 58.000 0.178 0.000 0.957 53 F CB 1.108 40.304 39.000 0.327 0.000 1.286 53 F HN 0.116 nan 8.300 nan 0.000 0.440 54 K N 4.096 124.410 120.400 -0.143 0.000 4.892 54 K HA -0.249 4.071 4.320 0.001 0.000 0.344 54 K C -0.056 176.582 176.600 0.065 0.000 0.694 54 K CA 1.589 57.858 56.287 -0.029 0.000 0.860 54 K CB -0.936 31.618 32.500 0.089 0.000 2.037 54 K HN 0.825 nan 8.250 nan 0.000 0.334 55 D N -0.810 119.600 120.400 0.018 0.000 2.955 55 D HA -0.191 4.449 4.640 0.001 0.000 0.226 55 D C -0.772 175.551 176.300 0.038 0.000 1.178 55 D CA 1.394 55.409 54.000 0.025 0.000 0.808 55 D CB -0.342 40.474 40.800 0.026 0.000 1.099 55 D HN 0.268 nan 8.370 nan 0.000 0.421 56 V N 0.303 120.253 119.914 0.060 0.000 2.509 56 V HA 0.547 4.667 4.120 0.001 0.000 0.289 56 V C 0.074 176.199 176.094 0.052 0.000 1.026 56 V CA -0.678 61.650 62.300 0.047 0.000 0.872 56 V CB 2.039 33.889 31.823 0.045 0.000 1.017 56 V HN -0.004 nan 8.190 nan 0.000 0.436 57 R N 3.550 124.064 120.500 0.023 0.000 2.725 57 R HA 0.900 5.240 4.340 0.001 0.000 0.277 57 R C -0.692 175.609 176.300 0.002 0.000 0.987 57 R CA -0.744 55.371 56.100 0.025 0.000 0.901 57 R CB 2.915 33.233 30.300 0.030 0.000 1.207 57 R HN 0.716 nan 8.270 nan 0.000 0.463 58 R N 0.320 120.819 120.500 -0.001 0.000 2.762 58 R HA 0.376 4.717 4.340 0.001 0.000 0.271 58 R C -1.312 174.982 176.300 -0.009 0.000 1.038 58 R CA -1.224 54.868 56.100 -0.013 0.000 0.906 58 R CB 0.994 31.274 30.300 -0.033 0.000 1.259 58 R HN 0.356 nan 8.270 nan 0.000 0.457 59 N N 1.139 119.831 118.700 -0.013 0.000 2.457 59 N HA 0.126 4.867 4.740 0.001 0.000 0.250 59 N C 0.867 176.365 175.510 -0.021 0.000 0.982 59 N CA -0.086 52.957 53.050 -0.012 0.000 0.941 59 N CB 1.433 39.915 38.487 -0.008 0.000 1.120 59 N HN 0.474 nan 8.380 nan 0.000 0.505 60 V N 4.375 124.273 119.914 -0.027 0.000 2.223 60 V HA -0.358 3.762 4.120 0.001 0.000 0.246 60 V C 2.025 178.096 176.094 -0.037 0.000 1.045 60 V CA 1.723 63.995 62.300 -0.047 0.000 1.004 60 V CB -1.186 30.602 31.823 -0.058 0.000 0.641 60 V HN 0.590 nan 8.190 nan 0.000 0.457 61 Q N 0.400 120.181 119.800 -0.031 0.000 2.124 61 Q HA -0.295 4.045 4.340 0.001 0.000 0.215 61 Q C 2.182 178.180 176.000 -0.004 0.000 1.015 61 Q CA 2.653 58.446 55.803 -0.017 0.000 0.890 61 Q CB -0.591 28.139 28.738 -0.012 0.000 0.966 61 Q HN 0.700 nan 8.270 nan 0.000 0.412 62 K N -0.063 120.334 120.400 -0.005 0.000 2.002 62 K HA -0.155 4.165 4.320 0.001 0.000 0.209 62 K C 1.815 178.417 176.600 0.003 0.000 1.048 62 K CA 1.379 57.666 56.287 -0.000 0.000 0.930 62 K CB -0.199 32.300 32.500 -0.003 0.000 0.714 62 K HN 0.219 nan 8.250 nan 0.000 0.438 63 D N 0.416 120.813 120.400 -0.005 0.000 2.087 63 D HA -0.138 4.503 4.640 0.001 0.000 0.192 63 D C 1.945 178.257 176.300 0.020 0.000 0.993 63 D CA 1.477 55.474 54.000 -0.005 0.000 0.828 63 D CB -0.627 40.157 40.800 -0.026 0.000 0.968 63 D HN 0.106 nan 8.370 nan 0.000 0.448 64 T N 0.804 115.377 114.554 0.032 0.000 2.760 64 T HA -0.184 4.166 4.350 0.001 0.000 0.269 64 T C 1.715 176.458 174.700 0.072 0.000 1.047 64 T CA 1.435 63.587 62.100 0.087 0.000 1.139 64 T CB -0.108 68.795 68.868 0.059 0.000 0.855 64 T HN 0.084 nan 8.240 nan 0.000 0.471 65 E N 0.613 120.837 120.200 0.039 0.000 2.046 65 E HA -0.034 4.316 4.350 0.001 0.000 0.190 65 E C 2.157 178.774 176.600 0.029 0.000 0.982 65 E CA 0.782 57.201 56.400 0.032 0.000 0.800 65 E CB -0.294 29.418 29.700 0.019 0.000 0.756 65 E HN 0.431 nan 8.360 nan 0.000 0.449 66 E N 0.406 120.620 120.200 0.023 0.000 2.171 66 E HA -0.173 4.177 4.350 0.001 0.000 0.197 66 E C 1.748 178.364 176.600 0.027 0.000 0.997 66 E CA 1.019 57.432 56.400 0.021 0.000 0.810 66 E CB -0.250 29.459 29.700 0.015 0.000 0.738 66 E HN 0.257 nan 8.360 nan 0.000 0.467 67 L N -0.223 121.018 121.223 0.031 0.000 2.027 67 L HA -0.123 4.217 4.340 0.001 0.000 0.206 67 L C 2.462 179.354 176.870 0.036 0.000 1.074 67 L CA 1.222 56.081 54.840 0.032 0.000 0.745 67 L CB -0.501 41.573 42.059 0.026 0.000 0.898 67 L HN 0.072 nan 8.230 nan 0.000 0.433 68 K N 0.288 120.710 120.400 0.036 0.000 2.097 68 K HA -0.132 4.189 4.320 0.001 0.000 0.205 68 K C 2.357 178.972 176.600 0.025 0.000 1.050 68 K CA 1.614 57.920 56.287 0.031 0.000 0.938 68 K CB -0.442 32.079 32.500 0.034 0.000 0.718 68 K HN 0.188 nan 8.250 nan 0.000 0.442 69 S N -0.787 114.927 115.700 0.024 0.000 2.382 69 S HA -0.148 4.322 4.470 0.001 0.000 0.228 69 S C 2.109 176.719 174.600 0.017 0.000 1.027 69 S CA 1.470 59.680 58.200 0.017 0.000 0.991 69 S CB -0.683 62.526 63.200 0.015 0.000 0.823 69 S HN 0.448 nan 8.310 nan 0.000 0.469 70 C N 0.865 120.184 119.300 0.031 0.000 2.472 70 C HA 0.385 4.845 4.460 0.001 0.000 0.278 70 C C 2.059 177.076 174.990 0.044 0.000 1.447 70 C CA 0.369 59.415 59.018 0.046 0.000 1.773 70 C CB -1.315 26.477 27.740 0.087 0.000 1.793 70 C HN 0.942 nan 8.230 nan 0.000 0.544 71 G N -0.124 108.698 108.800 0.037 0.000 2.168 71 G HA2 -0.155 3.806 3.960 0.001 0.000 0.197 71 G HA3 -0.155 3.806 3.960 0.001 0.000 0.197 71 G C -0.075 174.857 174.900 0.054 0.000 0.997 71 G CA -0.440 44.678 45.100 0.029 0.000 0.658 71 G HN 0.325 nan 8.290 nan 0.000 0.513 72 I N 2.161 122.772 120.570 0.068 0.000 2.587 72 I HA 0.104 4.274 4.170 0.001 0.000 0.284 72 I C 1.519 177.659 176.117 0.039 0.000 1.134 72 I CA 0.511 61.851 61.300 0.068 0.000 1.410 72 I CB 0.293 38.313 38.000 0.034 0.000 1.392 72 I HN 0.395 nan 8.210 nan 0.000 0.545 73 Q N 4.601 124.437 119.800 0.060 0.000 2.103 73 Q HA 0.132 4.472 4.340 0.001 0.000 0.193 73 Q C -0.193 175.833 176.000 0.044 0.000 0.986 73 Q CA 0.299 56.134 55.803 0.054 0.000 0.834 73 Q CB 0.319 29.104 28.738 0.078 0.000 0.915 73 Q HN 0.588 nan 8.270 nan 0.000 0.483 74 D N 0.921 121.373 120.400 0.086 0.000 2.175 74 D HA 0.441 5.082 4.640 0.001 0.000 0.248 74 D C -0.585 175.722 176.300 0.012 0.000 1.047 74 D CA -0.034 54.028 54.000 0.102 0.000 0.883 74 D CB 1.938 42.875 40.800 0.228 0.000 1.180 74 D HN 0.091 nan 8.370 nan 0.000 0.438 75 I N 2.209 122.719 120.570 -0.101 0.000 2.478 75 I HA 0.199 4.369 4.170 0.001 0.000 0.287 75 I C -0.936 175.026 176.117 -0.259 0.000 1.042 75 I CA -0.712 60.483 61.300 -0.174 0.000 1.067 75 I CB 1.357 39.095 38.000 -0.437 0.000 1.233 75 I HN 0.121 nan 8.210 nan 0.000 0.431 76 F N 6.314 126.090 119.950 -0.290 0.000 2.404 76 F HA 0.416 4.944 4.527 0.000 0.000 0.358 76 F C 0.155 175.483 175.800 -0.787 0.000 1.120 76 F CA -0.533 57.222 58.000 -0.408 0.000 1.144 76 F CB 1.318 40.078 39.000 -0.401 0.000 1.133 76 F HN -0.011 nan 8.300 nan 0.000 0.495 77 V N 5.116 124.732 119.914 -0.496 0.000 2.495 77 V HA 0.287 4.407 4.120 0.001 0.000 0.298 77 V C -0.060 175.854 176.094 -0.302 0.000 1.031 77 V CA -0.646 61.270 62.300 -0.641 0.000 0.871 77 V CB 1.548 33.208 31.823 -0.271 0.000 0.988 77 V HN 0.667 nan 8.190 nan 0.000 0.432 78 F N 0.820 120.777 119.950 0.011 0.000 2.668 78 F HA 0.277 4.804 4.527 0.000 0.000 0.301 78 F C 1.224 177.075 175.800 0.084 0.000 1.106 78 F CA -0.344 57.696 58.000 0.066 0.000 1.289 78 F CB 0.405 39.412 39.000 0.012 0.000 1.006 78 F HN 0.428 nan 8.300 nan 0.000 0.535 79 C N 0.215 119.664 119.300 0.249 0.000 2.097 79 C HA 0.668 5.129 4.460 0.001 0.000 0.316 79 C C 0.908 176.066 174.990 0.280 0.000 2.863 79 C CA 0.021 59.188 59.018 0.248 0.000 1.809 79 C CB 0.982 28.871 27.740 0.248 0.000 2.092 79 C HN 0.493 nan 8.230 nan 0.000 0.382 80 T N -2.004 112.692 114.554 0.237 0.000 2.932 80 T HA 0.356 4.706 4.350 0.001 0.000 0.318 80 T C 0.385 175.180 174.700 0.160 0.000 1.265 80 T CA -0.732 61.488 62.100 0.200 0.000 1.036 80 T CB 1.115 70.025 68.868 0.070 0.000 1.209 80 T HN 0.506 nan 8.240 nan 0.000 0.484 81 R N 1.378 121.985 120.500 0.177 0.000 2.140 81 R HA -0.134 4.207 4.340 0.001 0.000 0.250 81 R C 2.486 178.797 176.300 0.019 0.000 1.150 81 R CA 2.169 58.316 56.100 0.080 0.000 0.966 81 R CB -1.475 28.865 30.300 0.067 0.000 0.869 81 R HN 0.948 nan 8.270 nan 0.000 0.445 82 G N 1.321 110.126 108.800 0.008 0.000 2.513 82 G HA2 -0.294 3.666 3.960 0.001 0.000 0.219 82 G HA3 -0.294 3.666 3.960 0.001 0.000 0.219 82 G C 1.278 176.112 174.900 -0.110 0.000 1.160 82 G CA 0.976 46.049 45.100 -0.044 0.000 0.767 82 G HN 0.442 nan 8.290 nan 0.000 0.571 83 E N -0.044 120.097 120.200 -0.099 0.000 2.170 83 E HA 0.106 4.456 4.350 0.001 0.000 0.191 83 E C 2.616 179.118 176.600 -0.164 0.000 0.981 83 E CA 0.024 56.277 56.400 -0.244 0.000 0.830 83 E CB -0.122 29.551 29.700 -0.045 0.000 0.775 83 E HN 0.381 nan 8.360 nan 0.000 0.470 84 L N 1.282 122.513 121.223 0.014 0.000 2.079 84 L HA -0.195 4.145 4.340 0.001 0.000 0.210 84 L C 2.745 179.631 176.870 0.027 0.000 1.081 84 L CA 1.480 56.359 54.840 0.064 0.000 0.752 84 L CB -0.644 41.427 42.059 0.021 0.000 0.896 84 L HN 0.218 nan 8.230 nan 0.000 0.433 85 S N -0.152 115.530 115.700 -0.031 0.000 2.406 85 S HA -0.188 4.283 4.470 0.001 0.000 0.224 85 S C 1.968 176.542 174.600 -0.044 0.000 1.030 85 S CA 0.692 58.878 58.200 -0.023 0.000 0.958 85 S CB -0.178 63.005 63.200 -0.029 0.000 0.811 85 S HN 0.309 nan 8.310 nan 0.000 0.489 86 K N 0.216 120.514 120.400 -0.171 0.000 2.442 86 K HA -0.006 4.315 4.320 0.001 0.000 0.198 86 K C 0.704 177.226 176.600 -0.131 0.000 1.044 86 K CA 1.117 57.264 56.287 -0.232 0.000 0.948 86 K CB -0.283 31.931 32.500 -0.478 0.000 0.762 86 K HN 0.701 nan 8.250 nan 0.000 0.472 87 Y N 0.004 120.349 120.300 0.075 0.000 2.500 87 Y HA 0.295 4.845 4.550 0.000 0.000 0.246 87 Y C -0.405 175.558 175.900 0.105 0.000 1.146 87 Y CA -0.910 57.266 58.100 0.127 0.000 1.230 87 Y CB 0.633 39.158 38.460 0.109 0.000 1.214 87 Y HN -0.098 nan 8.280 nan 0.000 0.526 88 R N 0.294 120.908 120.500 0.190 0.000 3.261 88 R HA -0.132 4.209 4.340 0.001 0.000 0.257 88 R C -0.775 175.576 176.300 0.086 0.000 1.014 88 R CA 0.675 56.843 56.100 0.114 0.000 0.681 88 R CB -2.548 27.822 30.300 0.117 0.000 1.155 88 R HN 0.212 nan 8.270 nan 0.000 0.424 89 V N -4.972 114.986 119.914 0.074 0.000 2.793 89 V HA 0.182 4.302 4.120 0.001 0.000 0.361 89 V C -1.974 174.113 176.094 -0.011 0.000 1.298 89 V CA -1.211 61.101 62.300 0.020 0.000 1.343 89 V CB 1.283 33.122 31.823 0.027 0.000 1.410 89 V HN -0.061 nan 8.190 nan 0.000 0.656 90 P HA -0.148 nan 4.420 nan 0.000 0.214 90 P C 1.572 178.837 177.300 -0.057 0.000 1.163 90 P CA 2.116 65.200 63.100 -0.026 0.000 0.889 90 P CB 0.001 31.691 31.700 -0.017 0.000 0.790 91 N N -0.076 118.586 118.700 -0.064 0.000 2.571 91 N HA -0.088 4.652 4.740 0.001 0.000 0.189 91 N C 1.579 177.002 175.510 -0.146 0.000 1.154 91 N CA 0.327 53.327 53.050 -0.084 0.000 0.907 91 N CB -1.032 37.416 38.487 -0.065 0.000 0.977 91 N HN 0.018 nan 8.380 nan 0.000 0.449 92 L N 1.100 122.210 121.223 -0.189 0.000 2.026 92 L HA -0.268 4.072 4.340 0.001 0.000 0.231 92 L C 2.054 178.640 176.870 -0.473 0.000 1.095 92 L CA 1.652 56.270 54.840 -0.370 0.000 0.810 92 L CB -1.215 40.656 42.059 -0.312 0.000 0.909 92 L HN 0.121 nan 8.230 nan 0.000 0.444 93 L N -0.456 120.603 121.223 -0.274 0.000 2.051 93 L HA -0.278 4.062 4.340 0.001 0.000 0.214 93 L C 2.448 179.281 176.870 -0.062 0.000 1.076 93 L CA 2.004 56.770 54.840 -0.124 0.000 0.758 93 L CB -1.613 40.370 42.059 -0.127 0.000 0.890 93 L HN 0.472 nan 8.230 nan 0.000 0.433 94 D N -0.971 119.374 120.400 -0.091 0.000 2.091 94 D HA -0.112 4.528 4.640 0.001 0.000 0.199 94 D C 2.414 178.690 176.300 -0.039 0.000 0.980 94 D CA 0.765 54.737 54.000 -0.046 0.000 0.831 94 D CB 0.009 40.781 40.800 -0.047 0.000 0.987 94 D HN 0.239 nan 8.370 nan 0.000 0.460 95 L N 0.033 121.196 121.223 -0.100 0.000 2.089 95 L HA -0.250 4.091 4.340 0.001 0.000 0.213 95 L C 2.541 179.429 176.870 0.029 0.000 1.079 95 L CA 1.309 56.104 54.840 -0.075 0.000 0.758 95 L CB -0.637 41.331 42.059 -0.151 0.000 0.891 95 L HN 0.217 nan 8.230 nan 0.000 0.433 96 Y N -0.519 119.770 120.300 -0.019 0.000 2.200 96 Y HA -0.300 4.251 4.550 0.001 0.000 0.290 96 Y C 2.888 178.777 175.900 -0.017 0.000 1.137 96 Y CA 0.354 58.445 58.100 -0.015 0.000 1.163 96 Y CB -0.048 38.401 38.460 -0.017 0.000 0.988 96 Y HN 0.156 nan 8.280 nan 0.000 0.518 97 Q N 0.685 120.569 119.800 0.141 0.000 1.998 97 Q HA -0.251 4.090 4.340 0.001 0.000 0.209 97 Q C 1.526 177.554 176.000 0.047 0.000 1.002 97 Q CA 2.014 57.855 55.803 0.063 0.000 0.858 97 Q CB -0.370 28.383 28.738 0.026 0.000 0.932 97 Q HN 0.494 nan 8.270 nan 0.000 0.416 98 Q N -1.040 118.783 119.800 0.037 0.000 2.642 98 Q HA 0.109 4.450 4.340 0.001 0.000 0.319 98 Q C 0.102 176.124 176.000 0.037 0.000 1.030 98 Q CA 0.170 55.989 55.803 0.027 0.000 0.943 98 Q CB 0.063 28.809 28.738 0.013 0.000 1.323 98 Q HN 0.310 nan 8.270 nan 0.000 0.419 99 C N -1.135 118.197 119.300 0.054 0.000 4.015 99 C HA 0.475 4.935 4.460 0.001 0.000 0.323 99 C C 1.373 176.391 174.990 0.047 0.000 1.724 99 C CA 0.652 59.705 59.018 0.058 0.000 1.828 99 C CB 0.054 27.852 27.740 0.096 0.000 3.083 99 C HN 0.852 nan 8.230 nan 0.000 0.640 100 G N 1.657 110.480 108.800 0.038 0.000 2.176 100 G HA2 -0.184 3.777 3.960 0.001 0.000 0.232 100 G HA3 -0.184 3.777 3.960 0.001 0.000 0.232 100 G C -0.323 174.589 174.900 0.020 0.000 0.986 100 G CA 0.344 45.459 45.100 0.026 0.000 0.643 100 G HN 0.416 nan 8.290 nan 0.000 0.522 101 I N 1.384 121.966 120.570 0.021 0.000 2.342 101 I HA 0.491 4.662 4.170 0.001 0.000 0.291 101 I C 0.454 176.561 176.117 -0.016 0.000 1.010 101 I CA -1.149 60.143 61.300 -0.014 0.000 1.308 101 I CB 1.299 39.248 38.000 -0.085 0.000 1.400 101 I HN 0.051 nan 8.210 nan 0.000 0.488 102 I N 6.291 126.849 120.570 -0.019 0.000 2.363 102 I HA 0.177 4.348 4.170 0.001 0.000 0.292 102 I C 0.645 176.736 176.117 -0.044 0.000 1.075 102 I CA 0.045 61.315 61.300 -0.051 0.000 1.333 102 I CB 0.200 38.171 38.000 -0.048 0.000 1.415 102 I HN 0.621 nan 8.210 nan 0.000 0.502 103 T N 2.671 117.183 114.554 -0.070 0.000 2.867 103 T HA 0.495 4.846 4.350 0.001 0.000 0.282 103 T C -0.310 174.342 174.700 -0.080 0.000 1.000 103 T CA -0.742 61.345 62.100 -0.022 0.000 1.042 103 T CB 0.750 69.630 68.868 0.020 0.000 0.973 103 T HN 0.539 nan 8.240 nan 0.000 0.465 104 H N 1.603 120.471 119.070 -0.337 0.000 2.792 104 H HA 0.248 4.804 4.556 0.000 0.000 0.298 104 H C -0.453 174.862 175.328 -0.021 0.000 1.042 104 H CA -0.688 55.209 56.048 -0.253 0.000 1.300 104 H CB 0.770 30.186 29.762 -0.577 0.000 1.431 104 H HN 0.763 nan 8.280 nan 0.000 0.496 105 H N 3.115 122.144 119.070 -0.068 0.000 2.742 105 H HA 0.083 4.640 4.556 0.000 0.000 0.302 105 H C -0.583 174.611 175.328 -0.223 0.000 1.069 105 H CA -0.411 55.594 56.048 -0.071 0.000 1.446 105 H CB 0.473 30.187 29.762 -0.079 0.000 1.462 105 H HN 0.734 nan 8.280 nan 0.000 0.499 106 H N 5.412 124.590 119.070 0.180 0.000 2.514 106 H HA 0.168 4.725 4.556 0.001 0.000 0.226 106 H C -2.403 172.991 175.328 0.109 0.000 1.421 106 H CA -1.463 54.671 56.048 0.142 0.000 1.394 106 H CB 0.556 30.527 29.762 0.347 0.000 1.701 106 H HN 0.621 nan 8.280 nan 0.000 0.515 107 P HA -0.024 nan 4.420 nan 0.000 0.265 107 P C -0.162 177.155 177.300 0.028 0.000 1.187 107 P CA 0.552 63.617 63.100 -0.058 0.000 0.766 107 P CB 1.574 33.129 31.700 -0.242 0.000 0.820 108 I N 1.656 122.258 120.570 0.055 0.000 2.499 108 I HA 0.311 4.481 4.170 0.001 0.000 0.288 108 I C 0.503 176.619 176.117 -0.003 0.000 1.048 108 I CA -1.245 60.048 61.300 -0.011 0.000 1.062 108 I CB 2.031 39.979 38.000 -0.086 0.000 1.238 108 I HN 0.357 nan 8.210 nan 0.000 0.426 109 A N 4.316 127.126 122.820 -0.018 0.000 2.587 109 A HA -0.057 4.263 4.320 0.001 0.000 0.235 109 A C 0.034 177.612 177.584 -0.011 0.000 1.044 109 A CA 0.226 52.256 52.037 -0.011 0.000 0.754 109 A CB -0.063 18.929 19.000 -0.013 0.000 0.968 109 A HN 0.752 nan 8.150 nan 0.000 0.509 110 D N 1.578 121.976 120.400 -0.004 0.000 2.450 110 D HA 0.367 5.008 4.640 0.001 0.000 0.247 110 D C 1.368 177.660 176.300 -0.014 0.000 1.162 110 D CA 1.651 55.648 54.000 -0.004 0.000 0.879 110 D CB 0.202 40.992 40.800 -0.017 0.000 1.163 110 D HN 1.332 nan 8.370 nan 0.000 0.472 111 G N 2.235 111.027 108.800 -0.013 0.000 2.148 111 G HA2 -0.138 3.822 3.960 0.001 0.000 0.254 111 G HA3 -0.138 3.822 3.960 0.001 0.000 0.254 111 G C 0.594 175.484 174.900 -0.016 0.000 0.981 111 G CA 0.356 45.449 45.100 -0.012 0.000 0.670 111 G HN 0.894 nan 8.290 nan 0.000 0.528 112 G N -1.465 107.316 108.800 -0.031 0.000 3.075 112 G HA2 0.948 4.908 3.960 0.001 0.000 0.253 112 G HA3 0.948 4.908 3.960 0.001 0.000 0.253 112 G C -0.128 174.712 174.900 -0.100 0.000 1.353 112 G CA 0.603 45.679 45.100 -0.040 0.000 1.051 112 G HN 1.401 nan 8.290 nan 0.000 0.553 113 T N -1.056 113.428 114.554 -0.116 0.000 2.906 113 T HA 0.748 5.099 4.350 0.001 0.000 0.295 113 T C -2.896 171.693 174.700 -0.184 0.000 1.061 113 T CA -1.421 60.507 62.100 -0.287 0.000 1.000 113 T CB 2.359 71.033 68.868 -0.323 0.000 1.103 113 T HN 0.514 nan 8.240 nan 0.000 0.486 114 P HA 0.308 nan 4.420 nan 0.000 0.277 114 P C -0.857 176.484 177.300 0.069 0.000 1.240 114 P CA -0.336 62.709 63.100 -0.092 0.000 0.798 114 P CB 0.472 32.078 31.700 -0.156 0.000 0.979 115 D N 0.461 120.902 120.400 0.067 0.000 2.372 115 D HA 0.034 4.674 4.640 0.001 0.000 0.243 115 D C 1.422 177.776 176.300 0.090 0.000 1.121 115 D CA -0.507 53.551 54.000 0.097 0.000 0.898 115 D CB 0.256 41.096 40.800 0.068 0.000 1.202 115 D HN 0.301 nan 8.370 nan 0.000 0.428 116 I N 0.346 120.961 120.570 0.075 0.000 2.315 116 I HA -0.296 3.874 4.170 0.001 0.000 0.251 116 I C 2.183 178.176 176.117 -0.207 0.000 1.125 116 I CA 1.622 62.908 61.300 -0.023 0.000 1.392 116 I CB -0.603 37.334 38.000 -0.106 0.000 1.065 116 I HN 0.528 nan 8.210 nan 0.000 0.424 117 A N -0.181 122.564 122.820 -0.126 0.000 2.016 117 A HA -0.101 4.220 4.320 0.001 0.000 0.217 117 A C 2.476 180.072 177.584 0.019 0.000 1.162 117 A CA 1.612 53.601 52.037 -0.080 0.000 0.662 117 A CB -0.373 18.750 19.000 0.206 0.000 0.812 117 A HN 0.400 nan 8.150 nan 0.000 0.450 118 S N -1.363 114.361 115.700 0.039 0.000 2.371 118 S HA -0.149 4.321 4.470 0.001 0.000 0.221 118 S C 2.041 176.663 174.600 0.036 0.000 1.036 118 S CA 1.181 59.428 58.200 0.078 0.000 0.965 118 S CB -0.817 62.428 63.200 0.074 0.000 0.845 118 S HN 0.713 nan 8.310 nan 0.000 0.475 119 C N 1.186 120.490 119.300 0.008 0.000 2.403 119 C HA -0.078 4.382 4.460 0.001 0.000 0.279 119 C C 3.058 178.036 174.990 -0.019 0.000 1.269 119 C CA 1.096 60.097 59.018 -0.027 0.000 1.774 119 C CB -2.008 25.788 27.740 0.093 0.000 1.993 119 C HN 0.817 nan 8.230 nan 0.000 0.496 120 C N 0.768 120.071 119.300 0.006 0.000 2.446 120 C HA -0.059 4.402 4.460 0.001 0.000 0.277 120 C C 2.616 177.604 174.990 -0.003 0.000 1.275 120 C CA 1.730 60.757 59.018 0.015 0.000 1.727 120 C CB -1.428 26.287 27.740 -0.042 0.000 2.010 120 C HN 0.674 nan 8.230 nan 0.000 0.486 121 E N 0.421 120.640 120.200 0.033 0.000 2.058 121 E HA -0.208 4.143 4.350 0.001 0.000 0.194 121 E C 1.965 178.544 176.600 -0.035 0.000 0.997 121 E CA 1.718 58.159 56.400 0.068 0.000 0.801 121 E CB -0.286 29.527 29.700 0.189 0.000 0.746 121 E HN 0.702 nan 8.360 nan 0.000 0.450 122 I N 1.021 121.490 120.570 -0.169 0.000 2.091 122 I HA -0.349 3.821 4.170 0.001 0.000 0.239 122 I C 2.541 178.469 176.117 -0.315 0.000 1.061 122 I CA 1.106 62.235 61.300 -0.286 0.000 1.317 122 I CB -0.315 37.489 38.000 -0.326 0.000 1.031 122 I HN 0.158 nan 8.210 nan 0.000 0.401 123 M N 0.142 119.515 119.600 -0.379 0.000 2.082 123 M HA -0.224 4.256 4.480 0.001 0.000 0.258 123 M C 2.110 178.095 176.300 -0.526 0.000 1.069 123 M CA 1.800 56.706 55.300 -0.656 0.000 1.102 123 M CB -1.520 30.407 32.600 -1.122 0.000 1.336 123 M HN 0.296 nan 8.290 nan 0.000 0.404 124 E N 0.457 120.494 120.200 -0.271 0.000 1.997 124 E HA -0.205 4.146 4.350 0.001 0.000 0.201 124 E C 1.948 178.547 176.600 -0.001 0.000 1.011 124 E CA 1.526 57.893 56.400 -0.055 0.000 0.847 124 E CB -0.359 29.372 29.700 0.052 0.000 0.787 124 E HN 0.563 nan 8.360 nan 0.000 0.472 125 E N 0.986 121.237 120.200 0.084 0.000 2.113 125 E HA -0.266 4.084 4.350 0.001 0.000 0.210 125 E C 2.315 179.018 176.600 0.173 0.000 1.040 125 E CA 1.286 57.822 56.400 0.227 0.000 0.847 125 E CB -0.398 29.570 29.700 0.447 0.000 0.755 125 E HN 0.232 nan 8.360 nan 0.000 0.459 126 L N 0.749 121.918 121.223 -0.091 0.000 2.013 126 L HA -0.230 4.110 4.340 0.001 0.000 0.212 126 L C 2.681 179.466 176.870 -0.141 0.000 1.073 126 L CA 1.686 56.315 54.840 -0.352 0.000 0.753 126 L CB -0.810 40.887 42.059 -0.603 0.000 0.890 126 L HN 0.248 nan 8.230 nan 0.000 0.432 127 T N -1.432 113.056 114.554 -0.111 0.000 2.652 127 T HA -0.215 4.136 4.350 0.001 0.000 0.267 127 T C 1.852 176.567 174.700 0.026 0.000 1.039 127 T CA 1.942 64.033 62.100 -0.014 0.000 1.153 127 T CB -0.404 68.501 68.868 0.062 0.000 0.863 127 T HN 0.329 nan 8.240 nan 0.000 0.428 128 T N 1.533 116.115 114.554 0.048 0.000 2.570 128 T HA -0.222 4.128 4.350 0.001 0.000 0.266 128 T C 2.294 177.025 174.700 0.051 0.000 1.071 128 T CA 1.692 63.826 62.100 0.056 0.000 1.172 128 T CB -0.922 67.999 68.868 0.088 0.000 0.864 128 T HN 0.472 nan 8.240 nan 0.000 0.421 129 C N 0.933 120.293 119.300 0.100 0.000 2.375 129 C HA -0.142 4.319 4.460 0.001 0.000 0.274 129 C C 2.692 177.730 174.990 0.079 0.000 1.190 129 C CA 0.860 59.949 59.018 0.118 0.000 1.775 129 C CB -1.628 26.218 27.740 0.177 0.000 2.067 129 C HN 0.533 nan 8.230 nan 0.000 0.463 130 L N 0.005 121.264 121.223 0.060 0.000 2.005 130 L HA -0.130 4.210 4.340 0.001 0.000 0.207 130 L C 2.591 179.469 176.870 0.014 0.000 1.072 130 L CA 1.490 56.375 54.840 0.075 0.000 0.744 130 L CB -0.805 41.288 42.059 0.057 0.000 0.895 130 L HN 0.174 nan 8.230 nan 0.000 0.433 131 K N 0.566 120.944 120.400 -0.036 0.000 2.089 131 K HA -0.145 4.175 4.320 0.001 0.000 0.210 131 K C 1.120 177.498 176.600 -0.369 0.000 1.048 131 K CA 1.256 57.463 56.287 -0.133 0.000 0.926 131 K CB -0.163 32.296 32.500 -0.070 0.000 0.714 131 K HN 0.265 nan 8.250 nan 0.000 0.448 132 N N 0.574 119.126 118.700 -0.247 0.000 2.575 132 N HA 0.032 4.772 4.740 0.001 0.000 0.275 132 N C -0.831 174.585 175.510 -0.157 0.000 1.202 132 N CA -0.027 52.859 53.050 -0.274 0.000 0.945 132 N CB 0.134 38.571 38.487 -0.084 0.000 1.247 132 N HN 0.258 nan 8.380 nan 0.000 0.510 133 Y N 0.016 120.348 120.300 0.055 0.000 3.140 133 Y HA -0.313 4.237 4.550 0.000 0.000 0.216 133 Y C 0.253 176.190 175.900 0.062 0.000 1.147 133 Y CA 0.101 58.234 58.100 0.055 0.000 1.214 133 Y CB -1.299 37.185 38.460 0.040 0.000 1.280 133 Y HN 0.113 nan 8.280 nan 0.000 0.588 134 R N 1.015 121.630 120.500 0.191 0.000 2.357 134 R HA 0.252 4.592 4.340 0.001 0.000 0.296 134 R C 0.201 176.605 176.300 0.174 0.000 1.052 134 R CA -1.071 55.125 56.100 0.161 0.000 0.988 134 R CB 0.999 31.387 30.300 0.146 0.000 1.025 134 R HN 0.014 nan 8.270 nan 0.000 0.469 135 K N 1.944 122.438 120.400 0.157 0.000 2.166 135 K HA 0.070 4.390 4.320 0.001 0.000 0.273 135 K C -0.731 175.996 176.600 0.211 0.000 1.095 135 K CA 0.295 56.694 56.287 0.187 0.000 0.985 135 K CB 0.018 32.598 32.500 0.134 0.000 1.172 135 K HN 0.421 nan 8.250 nan 0.000 0.401 136 T N 4.036 118.733 114.554 0.239 0.000 2.799 136 T HA 0.481 4.831 4.350 0.001 0.000 0.286 136 T C -0.784 173.991 174.700 0.126 0.000 0.973 136 T CA -0.729 61.483 62.100 0.187 0.000 1.035 136 T CB 0.988 69.950 68.868 0.157 0.000 0.932 136 T HN 0.344 nan 8.240 nan 0.000 0.469 137 L N 4.390 125.654 121.223 0.069 0.000 2.401 137 L HA 0.798 5.138 4.340 0.001 0.000 0.266 137 L C -1.091 175.784 176.870 0.008 0.000 0.991 137 L CA -0.884 53.928 54.840 -0.046 0.000 0.818 137 L CB 1.518 43.523 42.059 -0.091 0.000 1.321 137 L HN 0.794 nan 8.230 nan 0.000 0.413 138 I N 1.035 121.584 120.570 -0.034 0.000 2.785 138 I HA 0.860 5.031 4.170 0.001 0.000 0.302 138 I C -1.323 174.802 176.117 0.013 0.000 1.069 138 I CA -0.371 60.902 61.300 -0.046 0.000 1.045 138 I CB 2.181 40.184 38.000 0.005 0.000 1.236 138 I HN 0.961 nan 8.210 nan 0.000 0.429 139 H N 1.867 120.778 119.070 -0.266 0.000 2.950 139 H HA 0.717 5.273 4.556 0.000 0.000 0.307 139 H C -1.303 173.975 175.328 -0.084 0.000 1.403 139 H CA -0.095 55.885 56.048 -0.113 0.000 1.145 139 H CB 0.934 30.641 29.762 -0.091 0.000 1.844 139 H HN 0.803 nan 8.280 nan 0.000 0.515 140 S N 0.146 115.924 115.700 0.130 0.000 4.353 140 S HA 0.202 4.673 4.470 0.001 0.000 0.229 140 S C 0.407 175.167 174.600 0.266 0.000 1.098 140 S CA -0.025 58.285 58.200 0.183 0.000 1.695 140 S CB 0.225 63.597 63.200 0.286 0.000 1.097 140 S HN 0.710 nan 8.310 nan 0.000 0.745 141 Y N 1.480 121.839 120.300 0.098 0.000 2.226 141 Y HA 0.438 4.988 4.550 0.001 0.000 0.281 141 Y C 2.397 178.265 175.900 -0.053 0.000 1.107 141 Y CA 1.656 59.734 58.100 -0.037 0.000 1.109 141 Y CB -0.867 37.514 38.460 -0.131 0.000 1.047 141 Y HN 0.614 nan 8.280 nan 0.000 0.494 142 G N -0.643 108.333 108.800 0.292 0.000 2.572 142 G HA2 0.138 4.099 3.960 0.001 0.000 0.216 142 G HA3 0.138 4.099 3.960 0.001 0.000 0.216 142 G C 0.973 175.898 174.900 0.041 0.000 1.133 142 G CA 0.262 45.441 45.100 0.132 0.000 0.791 142 G HN 1.013 nan 8.290 nan 0.000 0.538 143 G N -0.529 108.313 108.800 0.071 0.000 2.370 143 G HA2 -0.039 3.922 3.960 0.001 0.000 0.293 143 G HA3 -0.039 3.922 3.960 0.001 0.000 0.293 143 G C 0.315 175.239 174.900 0.041 0.000 0.992 143 G CA 0.591 45.721 45.100 0.050 0.000 1.247 143 G HN 1.097 nan 8.290 nan 0.000 0.505 144 L N -1.453 119.802 121.223 0.053 0.000 5.022 144 L HA 0.451 4.791 4.340 0.001 0.000 0.506 144 L C 1.473 178.366 176.870 0.038 0.000 0.878 144 L CA 1.703 56.568 54.840 0.042 0.000 1.998 144 L CB -0.449 41.638 42.059 0.048 0.000 1.806 144 L HN 0.686 nan 8.230 nan 0.000 0.606 145 G N -0.777 108.049 108.800 0.043 0.000 2.665 145 G HA2 0.158 4.118 3.960 0.001 0.000 0.204 145 G HA3 0.158 4.118 3.960 0.001 0.000 0.204 145 G C 0.897 175.790 174.900 -0.013 0.000 1.883 145 G CA 0.284 45.396 45.100 0.020 0.000 0.734 145 G HN -0.024 nan 8.290 nan 0.000 0.811 146 R N 0.579 121.073 120.500 -0.009 0.000 2.159 146 R HA -0.136 4.205 4.340 0.001 0.000 0.249 146 R C 2.841 179.081 176.300 -0.100 0.000 1.136 146 R CA 2.484 58.542 56.100 -0.071 0.000 0.951 146 R CB -0.513 29.791 30.300 0.006 0.000 0.876 146 R HN 0.356 nan 8.270 nan 0.000 0.440 147 S N -1.052 114.685 115.700 0.061 0.000 2.428 147 S HA -0.101 4.369 4.470 0.001 0.000 0.230 147 S C 2.003 176.600 174.600 -0.004 0.000 1.014 147 S CA 1.004 59.273 58.200 0.115 0.000 0.957 147 S CB -0.103 63.222 63.200 0.207 0.000 0.784 147 S HN 0.443 nan 8.310 nan 0.000 0.499 148 C N 0.932 120.219 119.300 -0.022 0.000 2.457 148 C HA 0.131 4.591 4.460 0.001 0.000 0.278 148 C C 2.451 177.385 174.990 -0.092 0.000 1.309 148 C CA 0.040 59.035 59.018 -0.039 0.000 1.735 148 C CB -1.245 26.486 27.740 -0.013 0.000 1.992 148 C HN 0.520 nan 8.230 nan 0.000 0.493 149 L N 1.200 122.343 121.223 -0.133 0.000 1.955 149 L HA -0.124 4.217 4.340 0.001 0.000 0.213 149 L C 2.552 179.252 176.870 -0.282 0.000 1.072 149 L CA 2.093 56.810 54.840 -0.205 0.000 0.755 149 L CB -0.976 40.914 42.059 -0.280 0.000 0.888 149 L HN 0.197 nan 8.230 nan 0.000 0.432 150 V N 0.290 119.988 119.914 -0.360 0.000 2.370 150 V HA -0.364 3.756 4.120 0.001 0.000 0.252 150 V C 2.751 178.661 176.094 -0.305 0.000 1.068 150 V CA 1.839 63.881 62.300 -0.429 0.000 1.061 150 V CB -1.577 29.880 31.823 -0.611 0.000 0.656 150 V HN 0.659 nan 8.190 nan 0.000 0.455 151 A N -0.319 122.385 122.820 -0.194 0.000 1.897 151 A HA 0.030 4.351 4.320 0.001 0.000 0.215 151 A C 2.440 179.939 177.584 -0.141 0.000 1.181 151 A CA 1.716 53.667 52.037 -0.144 0.000 0.620 151 A CB -0.701 18.248 19.000 -0.085 0.000 0.821 151 A HN 0.559 nan 8.150 nan 0.000 0.443 152 A N -0.570 122.166 122.820 -0.140 0.000 1.883 152 A HA -0.213 4.107 4.320 0.001 0.000 0.217 152 A C 2.321 179.805 177.584 -0.167 0.000 1.186 152 A CA 1.784 53.749 52.037 -0.121 0.000 0.624 152 A CB -1.416 17.521 19.000 -0.106 0.000 0.822 152 A HN 0.602 nan 8.150 nan 0.000 0.444 153 C N -1.367 117.757 119.300 -0.292 0.000 2.393 153 C HA -0.140 4.320 4.460 0.001 0.000 0.276 153 C C 2.518 177.359 174.990 -0.248 0.000 1.215 153 C CA 1.213 59.938 59.018 -0.489 0.000 1.743 153 C CB -1.599 25.590 27.740 -0.919 0.000 2.044 153 C HN 0.683 nan 8.230 nan 0.000 0.464 154 L N 0.475 121.572 121.223 -0.211 0.000 2.189 154 L HA -0.164 4.177 4.340 0.001 0.000 0.214 154 L C 2.262 179.157 176.870 0.042 0.000 1.097 154 L CA 1.712 56.502 54.840 -0.083 0.000 0.764 154 L CB -0.486 41.483 42.059 -0.150 0.000 0.900 154 L HN 0.360 nan 8.230 nan 0.000 0.436 155 L N -2.014 119.207 121.223 -0.003 0.000 2.005 155 L HA -0.203 4.138 4.340 0.001 0.000 0.207 155 L C 2.309 179.220 176.870 0.069 0.000 1.072 155 L CA 0.651 55.502 54.840 0.019 0.000 0.744 155 L CB -0.681 41.369 42.059 -0.015 0.000 0.895 155 L HN 0.252 nan 8.230 nan 0.000 0.433 156 L N -1.078 120.203 121.223 0.095 0.000 2.265 156 L HA -0.232 4.108 4.340 0.001 0.000 0.215 156 L C 2.237 179.248 176.870 0.234 0.000 1.117 156 L CA 1.660 56.595 54.840 0.159 0.000 0.782 156 L CB -1.258 40.956 42.059 0.259 0.000 0.914 156 L HN 0.239 nan 8.230 nan 0.000 0.441 157 Y N -1.022 119.377 120.300 0.166 0.000 2.448 157 Y HA 0.006 4.557 4.550 0.000 0.000 0.289 157 Y C 2.039 177.973 175.900 0.056 0.000 1.114 157 Y CA 0.889 59.084 58.100 0.159 0.000 1.235 157 Y CB 0.277 38.855 38.460 0.196 0.000 1.045 157 Y HN 0.042 nan 8.280 nan 0.000 0.554 158 L N -0.403 120.935 121.223 0.192 0.000 2.592 158 L HA 0.178 4.518 4.340 0.001 0.000 0.227 158 L C 0.231 177.104 176.870 0.004 0.000 1.127 158 L CA 0.184 55.080 54.840 0.092 0.000 0.884 158 L CB 0.194 42.319 42.059 0.109 0.000 1.065 158 L HN 0.044 nan 8.230 nan 0.000 0.457 159 S N -0.472 115.224 115.700 -0.007 0.000 2.562 159 S HA 0.204 4.675 4.470 0.001 0.000 0.274 159 S C -0.516 174.065 174.600 -0.033 0.000 1.160 159 S CA -0.722 57.464 58.200 -0.023 0.000 0.933 159 S CB 1.303 64.498 63.200 -0.008 0.000 1.100 159 S HN 0.296 nan 8.310 nan 0.000 0.468 160 D N 2.254 122.625 120.400 -0.048 0.000 2.349 160 D HA 0.077 4.717 4.640 0.001 0.000 0.214 160 D C 1.450 177.728 176.300 -0.036 0.000 1.063 160 D CA 0.716 54.685 54.000 -0.051 0.000 0.847 160 D CB 0.105 40.865 40.800 -0.066 0.000 0.933 160 D HN 0.527 nan 8.370 nan 0.000 0.513 161 T N -2.366 112.172 114.554 -0.027 0.000 3.015 161 T HA 0.192 4.542 4.350 0.001 0.000 0.250 161 T C 0.850 175.541 174.700 -0.015 0.000 1.057 161 T CA -0.501 61.587 62.100 -0.020 0.000 1.066 161 T CB -0.137 68.721 68.868 -0.017 0.000 0.959 161 T HN 0.186 nan 8.240 nan 0.000 0.488 162 I N 3.749 124.311 120.570 -0.014 0.000 2.529 162 I HA 0.340 4.511 4.170 0.001 0.000 0.284 162 I C 0.220 176.325 176.117 -0.021 0.000 1.082 162 I CA -0.488 60.804 61.300 -0.013 0.000 1.406 162 I CB 0.978 38.972 38.000 -0.009 0.000 1.405 162 I HN 0.372 nan 8.210 nan 0.000 0.548 163 S N 6.876 122.562 115.700 -0.023 0.000 2.525 163 S HA 0.439 4.909 4.470 0.001 0.000 0.278 163 S C -1.826 172.726 174.600 -0.079 0.000 1.234 163 S CA -1.156 57.021 58.200 -0.039 0.000 1.058 163 S CB 1.512 64.705 63.200 -0.011 0.000 0.983 163 S HN 0.501 nan 8.310 nan 0.000 0.495 164 P HA -0.221 nan 4.420 nan 0.000 0.218 164 P C 1.461 178.631 177.300 -0.217 0.000 1.154 164 P CA 1.707 64.604 63.100 -0.339 0.000 0.872 164 P CB 0.073 31.246 31.700 -0.879 0.000 0.790 165 E N 0.200 120.343 120.200 -0.096 0.000 2.038 165 E HA -0.261 4.089 4.350 0.001 0.000 0.195 165 E C 2.037 178.655 176.600 0.031 0.000 1.000 165 E CA 1.828 58.260 56.400 0.054 0.000 0.803 165 E CB -0.958 28.803 29.700 0.102 0.000 0.750 165 E HN 0.267 nan 8.360 nan 0.000 0.448 166 Q N -0.062 119.741 119.800 0.006 0.000 1.993 166 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 166 Q C 2.380 178.380 176.000 -0.001 0.000 0.984 166 Q CA 1.642 57.449 55.803 0.007 0.000 0.837 166 Q CB -0.433 28.305 28.738 0.000 0.000 0.902 166 Q HN 0.449 nan 8.270 nan 0.000 0.423 167 A N 1.127 123.933 122.820 -0.023 0.000 1.958 167 A HA -0.227 4.093 4.320 0.001 0.000 0.221 167 A C 2.055 179.630 177.584 -0.014 0.000 1.178 167 A CA 1.418 53.440 52.037 -0.026 0.000 0.642 167 A CB -0.841 18.131 19.000 -0.047 0.000 0.816 167 A HN 0.342 nan 8.150 nan 0.000 0.453 168 I N -0.142 120.424 120.570 -0.006 0.000 2.142 168 I HA -0.249 3.922 4.170 0.001 0.000 0.240 168 I C 1.885 178.024 176.117 0.036 0.000 1.078 168 I CA 1.762 63.079 61.300 0.028 0.000 1.343 168 I CB -0.782 37.267 38.000 0.082 0.000 1.046 168 I HN 0.303 nan 8.210 nan 0.000 0.405 169 D N 0.674 121.098 120.400 0.040 0.000 2.182 169 D HA -0.154 4.486 4.640 0.001 0.000 0.201 169 D C 2.312 178.629 176.300 0.029 0.000 0.986 169 D CA 1.194 55.216 54.000 0.038 0.000 0.847 169 D CB -0.177 40.645 40.800 0.037 0.000 0.942 169 D HN 0.191 nan 8.370 nan 0.000 0.467 170 S N 0.209 115.921 115.700 0.020 0.000 2.359 170 S HA -0.102 4.369 4.470 0.001 0.000 0.224 170 S C 1.945 176.558 174.600 0.022 0.000 1.035 170 S CA 0.546 58.757 58.200 0.018 0.000 1.018 170 S CB -0.036 63.167 63.200 0.007 0.000 0.876 170 S HN 0.199 nan 8.310 nan 0.000 0.448 171 L N 1.355 122.587 121.223 0.015 0.000 2.056 171 L HA 0.022 4.363 4.340 0.001 0.000 0.207 171 L C 2.509 179.394 176.870 0.024 0.000 1.078 171 L CA 1.431 56.280 54.840 0.014 0.000 0.749 171 L CB -1.300 40.761 42.059 0.003 0.000 0.901 171 L HN 0.282 nan 8.230 nan 0.000 0.433 172 R N 0.174 120.691 120.500 0.029 0.000 2.127 172 R HA -0.221 4.119 4.340 0.001 0.000 0.238 172 R C 1.804 178.123 176.300 0.032 0.000 1.134 172 R CA 1.688 57.807 56.100 0.032 0.000 0.975 172 R CB -0.668 29.654 30.300 0.036 0.000 0.865 172 R HN 0.452 nan 8.270 nan 0.000 0.447 173 D N 0.381 120.802 120.400 0.034 0.000 2.183 173 D HA -0.090 4.551 4.640 0.001 0.000 0.203 173 D C 1.865 178.193 176.300 0.045 0.000 0.969 173 D CA 0.513 54.537 54.000 0.039 0.000 0.842 173 D CB 0.141 40.966 40.800 0.042 0.000 0.957 173 D HN 0.075 nan 8.370 nan 0.000 0.484 174 L N -0.293 120.957 121.223 0.045 0.000 2.102 174 L HA 0.079 4.419 4.340 0.001 0.000 0.202 174 L C 1.562 178.459 176.870 0.045 0.000 1.076 174 L CA 1.009 55.880 54.840 0.053 0.000 0.761 174 L CB -0.088 41.999 42.059 0.045 0.000 0.921 174 L HN 0.078 nan 8.230 nan 0.000 0.444 175 R N -0.366 120.153 120.500 0.032 0.000 2.437 175 R HA 0.333 4.674 4.340 0.001 0.000 0.257 175 R C 0.299 176.611 176.300 0.021 0.000 0.927 175 R CA 0.685 56.800 56.100 0.026 0.000 1.078 175 R CB 0.958 31.270 30.300 0.021 0.000 1.161 175 R HN 0.403 nan 8.270 nan 0.000 0.529 176 G N 0.427 109.240 108.800 0.022 0.000 2.459 176 G HA2 -0.227 3.734 3.960 0.001 0.000 0.685 176 G HA3 -0.227 3.734 3.960 0.001 0.000 0.685 176 G C 0.228 175.141 174.900 0.022 0.000 1.303 176 G CA -0.208 44.903 45.100 0.019 0.000 0.907 176 G HN 0.018 nan 8.290 nan 0.000 0.632 177 S N -0.933 114.779 115.700 0.020 0.000 2.595 177 S HA 0.250 4.720 4.470 0.001 0.000 0.235 177 S C 1.884 176.498 174.600 0.024 0.000 0.974 177 S CA 1.531 59.744 58.200 0.022 0.000 0.942 177 S CB 0.170 63.381 63.200 0.019 0.000 0.766 177 S HN 2.072 nan 8.310 nan 0.000 0.536 178 G N 0.096 108.911 108.800 0.024 0.000 3.284 178 G HA2 0.535 4.496 3.960 0.001 0.000 0.236 178 G HA3 0.535 4.496 3.960 0.001 0.000 0.236 178 G C 1.005 175.923 174.900 0.031 0.000 1.158 178 G CA 0.136 45.252 45.100 0.026 0.000 0.774 178 G HN 0.647 nan 8.290 nan 0.000 0.545 179 A N 1.625 124.465 122.820 0.032 0.000 3.014 179 A HA -0.141 4.179 4.320 0.001 0.000 0.215 179 A C 0.995 178.602 177.584 0.038 0.000 0.835 179 A CA 0.840 52.897 52.037 0.034 0.000 1.139 179 A CB -0.669 18.354 19.000 0.038 0.000 0.674 179 A HN 0.258 nan 8.150 nan 0.000 0.498 180 I N 0.538 121.138 120.570 0.051 0.000 2.494 180 I HA 0.072 4.242 4.170 0.001 0.000 0.289 180 I C 1.213 177.370 176.117 0.067 0.000 1.106 180 I CA 0.592 61.929 61.300 0.061 0.000 1.369 180 I CB 0.121 38.180 38.000 0.099 0.000 1.410 180 I HN 0.723 nan 8.210 nan 0.000 0.523 181 Q N 5.787 125.616 119.800 0.049 0.000 1.984 181 Q HA -0.057 4.283 4.340 0.001 0.000 0.196 181 Q C 1.100 177.125 176.000 0.042 0.000 0.975 181 Q CA 1.316 57.143 55.803 0.041 0.000 0.827 181 Q CB -0.123 28.636 28.738 0.035 0.000 0.894 181 Q HN 0.792 nan 8.270 nan 0.000 0.438 182 T N -1.795 112.786 114.554 0.046 0.000 2.663 182 T HA 0.037 4.388 4.350 0.001 0.000 0.325 182 T C 1.388 176.135 174.700 0.080 0.000 1.059 182 T CA 0.284 62.413 62.100 0.049 0.000 1.039 182 T CB 0.238 69.132 68.868 0.043 0.000 0.996 182 T HN 0.299 nan 8.240 nan 0.000 0.539 183 I N 0.303 120.918 120.570 0.075 0.000 2.927 183 I HA 0.032 4.202 4.170 0.001 0.000 0.268 183 I C 2.679 178.894 176.117 0.163 0.000 1.153 183 I CA 0.260 61.625 61.300 0.107 0.000 1.459 183 I CB -0.202 37.828 38.000 0.050 0.000 1.149 183 I HN 0.705 nan 8.210 nan 0.000 0.443 184 K N 0.893 121.363 120.400 0.117 0.000 2.063 184 K HA -0.241 4.079 4.320 0.001 0.000 0.208 184 K C 2.049 178.752 176.600 0.172 0.000 1.048 184 K CA 1.521 57.885 56.287 0.129 0.000 0.928 184 K CB -0.206 32.346 32.500 0.087 0.000 0.713 184 K HN 0.405 nan 8.250 nan 0.000 0.442 185 Q N -0.279 119.603 119.800 0.136 0.000 2.050 185 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 185 Q C 2.014 178.141 176.000 0.211 0.000 0.980 185 Q CA 1.660 57.536 55.803 0.121 0.000 0.840 185 Q CB -0.277 28.497 28.738 0.060 0.000 0.898 185 Q HN 0.349 nan 8.270 nan 0.000 0.424 186 Y N 1.745 122.117 120.300 0.121 0.000 2.128 186 Y HA -0.289 4.261 4.550 0.001 0.000 0.284 186 Y C 1.632 177.690 175.900 0.264 0.000 1.154 186 Y CA 2.023 60.229 58.100 0.177 0.000 1.149 186 Y CB -0.292 38.242 38.460 0.125 0.000 0.976 186 Y HN 0.147 nan 8.280 nan 0.000 0.505 187 N N -1.375 117.501 118.700 0.293 0.000 2.069 187 N HA -0.298 4.442 4.740 0.001 0.000 0.191 187 N C 1.748 177.337 175.510 0.132 0.000 1.031 187 N CA 1.330 54.486 53.050 0.177 0.000 0.852 187 N CB -0.610 37.977 38.487 0.167 0.000 1.018 187 N HN 0.426 nan 8.380 nan 0.000 0.423 188 Y N 1.291 121.626 120.300 0.059 0.000 2.193 188 Y HA -0.226 4.325 4.550 0.000 0.000 0.285 188 Y C 2.067 177.984 175.900 0.028 0.000 1.166 188 Y CA 1.176 59.300 58.100 0.040 0.000 1.181 188 Y CB -0.115 38.351 38.460 0.011 0.000 0.976 188 Y HN 0.041 nan 8.280 nan 0.000 0.520 189 L N -0.490 120.847 121.223 0.189 0.000 2.109 189 L HA -0.192 4.148 4.340 0.001 0.000 0.207 189 L C 1.954 178.760 176.870 -0.106 0.000 1.086 189 L CA 1.890 56.753 54.840 0.039 0.000 0.760 189 L CB -1.031 40.972 42.059 -0.092 0.000 0.910 189 L HN 0.265 nan 8.230 nan 0.000 0.437 190 H N -0.883 118.097 119.070 -0.150 0.000 2.559 190 H HA 0.016 4.573 4.556 0.001 0.000 0.273 190 H C 1.122 176.392 175.328 -0.097 0.000 1.000 190 H CA 0.893 56.852 56.048 -0.148 0.000 1.195 190 H CB 0.191 29.822 29.762 -0.218 0.000 1.368 190 H HN 0.461 nan 8.280 nan 0.000 0.592 191 E N -1.054 119.129 120.200 -0.028 0.000 2.601 191 E HA 0.018 4.369 4.350 0.001 0.000 0.219 191 E C 0.714 177.220 176.600 -0.156 0.000 0.964 191 E CA -0.241 56.103 56.400 -0.094 0.000 1.050 191 E CB 0.207 29.832 29.700 -0.124 0.000 1.068 191 E HN 0.396 nan 8.360 nan 0.000 0.496 192 F N 2.623 122.407 119.950 -0.277 0.000 2.102 192 F HA -0.144 4.383 4.527 0.000 0.000 0.298 192 F C 2.250 177.968 175.800 -0.136 0.000 1.105 192 F CA 1.299 59.142 58.000 -0.261 0.000 1.239 192 F CB 0.276 39.202 39.000 -0.124 0.000 0.991 192 F HN -0.149 nan 8.300 nan 0.000 0.474 193 R N 0.837 121.151 120.500 -0.310 0.000 2.096 193 R HA -0.179 4.161 4.340 0.001 0.000 0.240 193 R C 1.820 177.935 176.300 -0.309 0.000 1.139 193 R CA 1.852 57.733 56.100 -0.364 0.000 0.952 193 R CB -1.099 29.106 30.300 -0.157 0.000 0.854 193 R HN 0.420 nan 8.270 nan 0.000 0.436 194 D N 0.714 120.990 120.400 -0.207 0.000 2.077 194 D HA -0.118 4.523 4.640 0.001 0.000 0.193 194 D C 1.895 178.097 176.300 -0.164 0.000 0.989 194 D CA 1.194 55.104 54.000 -0.151 0.000 0.831 194 D CB -0.171 40.568 40.800 -0.103 0.000 0.979 194 D HN 0.213 nan 8.370 nan 0.000 0.449 195 K N 0.669 120.959 120.400 -0.182 0.000 2.113 195 K HA -0.116 4.204 4.320 0.001 0.000 0.208 195 K C 2.228 178.730 176.600 -0.163 0.000 1.047 195 K CA 0.415 56.613 56.287 -0.148 0.000 0.928 195 K CB -0.150 32.254 32.500 -0.161 0.000 0.716 195 K HN 0.160 nan 8.250 nan 0.000 0.446 196 L N 0.685 121.711 121.223 -0.329 0.000 2.056 196 L HA -0.171 4.170 4.340 0.001 0.000 0.207 196 L C 2.367 179.152 176.870 -0.140 0.000 1.078 196 L CA 1.508 56.144 54.840 -0.339 0.000 0.749 196 L CB -0.513 41.107 42.059 -0.731 0.000 0.901 196 L HN 0.181 nan 8.230 nan 0.000 0.433 197 A N -0.014 122.710 122.820 -0.160 0.000 1.855 197 A HA -0.134 4.186 4.320 0.001 0.000 0.215 197 A C 2.402 179.969 177.584 -0.028 0.000 1.191 197 A CA 1.504 53.489 52.037 -0.087 0.000 0.613 197 A CB -0.935 18.003 19.000 -0.103 0.000 0.829 197 A HN 0.532 nan 8.150 nan 0.000 0.442 198 A N -1.445 121.356 122.820 -0.033 0.000 2.204 198 A HA -0.235 4.086 4.320 0.001 0.000 0.220 198 A C 1.635 179.250 177.584 0.051 0.000 1.165 198 A CA 1.480 53.515 52.037 -0.003 0.000 0.671 198 A CB -0.996 17.997 19.000 -0.013 0.000 0.792 198 A HN 0.716 nan 8.150 nan 0.000 0.473 199 H N 0.465 119.504 119.070 -0.052 0.000 2.813 199 H HA 0.269 4.825 4.556 0.000 0.000 0.312 199 H C 1.290 176.603 175.328 -0.025 0.000 1.228 199 H CA 0.289 56.322 56.048 -0.026 0.000 1.154 199 H CB -0.175 29.576 29.762 -0.019 0.000 1.418 199 H HN 0.652 nan 8.280 nan 0.000 0.525 200 L N -1.447 119.770 121.223 -0.011 0.000 2.341 200 L HA 0.160 4.500 4.340 0.001 0.000 0.214 200 L C 0.720 177.553 176.870 -0.062 0.000 1.115 200 L CA 0.087 54.907 54.840 -0.034 0.000 0.820 200 L CB -0.235 41.807 42.059 -0.028 0.000 0.944 200 L HN 0.025 nan 8.230 nan 0.000 0.452 201 S N 1.414 117.061 115.700 -0.088 0.000 3.638 201 S HA -0.050 4.421 4.470 0.001 0.000 0.225 201 S C 1.544 176.076 174.600 -0.113 0.000 1.069 201 S CA 0.597 58.740 58.200 -0.094 0.000 1.170 201 S CB -0.057 63.081 63.200 -0.104 0.000 1.603 201 S HN 0.587 nan 8.310 nan 0.000 0.518 202 S N 2.082 117.735 115.700 -0.077 0.000 2.389 202 S HA -0.209 4.261 4.470 0.001 0.000 0.231 202 S C 0.965 175.528 174.600 -0.063 0.000 1.052 202 S CA 1.502 59.664 58.200 -0.063 0.000 1.053 202 S CB -0.351 62.826 63.200 -0.037 0.000 0.886 202 S HN 0.826 nan 8.310 nan 0.000 0.456 203 R N 0.000 120.468 120.500 -0.054 0.000 2.786 203 R HA 0.000 4.340 4.340 0.001 0.000 0.208 203 R CA 0.000 56.074 56.100 -0.043 0.000 0.921 203 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535