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 3klx_1_B DATA FIRST_RESID 15 DATA SEQUENCE TTTSSSTPYG LTKDEFSTLD SIIRTHHTFP XSPNTCTSLI AHRVDAPAHA DATA SEQUENCE IWRFVRDFAN PNKYKHFIKS CTIRVNXXXX XEIKVGTIRE VSVVSGLPAS DATA SEQUENCE TSVEILEVLD EEKRILSFRV LGGEHRLNNY RSVTSVNEFX VLXXXXKKRV DATA SEQUENCE YSVVLESYIV DIPQGNTEED TRMFVDTVVK SNLQNLAVIS TA 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 15 T HA 0.000 nan 4.350 nan 0.000 0.228 15 T C 0.000 174.735 174.700 0.059 0.000 1.109 15 T CA 0.000 62.135 62.100 0.059 0.000 1.349 15 T CB 0.000 68.893 68.868 0.042 0.000 0.612 16 T N 1.881 116.484 114.554 0.082 0.000 2.916 16 T HA 0.782 5.132 4.350 -0.001 0.000 0.305 16 T C -1.304 173.439 174.700 0.072 0.000 1.119 16 T CA -0.045 62.115 62.100 0.099 0.000 1.008 16 T CB 1.808 70.784 68.868 0.180 0.000 1.129 16 T HN 1.002 nan 8.240 nan 0.000 0.480 17 T N 1.191 115.755 114.554 0.017 0.000 2.921 17 T HA 0.766 5.116 4.350 -0.001 0.000 0.297 17 T C -0.672 173.920 174.700 -0.181 0.000 1.013 17 T CA -0.023 62.032 62.100 -0.075 0.000 0.990 17 T CB 1.177 70.017 68.868 -0.048 0.000 1.023 17 T HN 0.965 nan 8.240 nan 0.000 0.447 18 S N 2.567 118.064 115.700 -0.339 0.000 2.819 18 S HA 0.742 5.212 4.470 -0.001 0.000 0.299 18 S C -0.149 174.242 174.600 -0.348 0.000 1.192 18 S CA -0.554 57.400 58.200 -0.411 0.000 0.847 18 S CB 1.027 63.761 63.200 -0.777 0.000 1.224 18 S HN 1.182 nan 8.310 nan 0.000 0.537 19 S N 0.176 115.687 115.700 -0.316 0.000 2.572 19 S HA 0.266 4.736 4.470 -0.001 0.000 0.279 19 S C 0.759 175.192 174.600 -0.277 0.000 1.341 19 S CA -0.203 57.855 58.200 -0.236 0.000 1.043 19 S CB 0.286 63.381 63.200 -0.176 0.000 0.887 19 S HN 0.711 nan 8.310 nan 0.000 0.516 20 S N 2.264 117.851 115.700 -0.188 0.000 2.988 20 S HA 0.053 4.522 4.470 -0.001 0.000 0.237 20 S C 1.239 175.751 174.600 -0.146 0.000 0.989 20 S CA 0.791 58.895 58.200 -0.160 0.000 1.054 20 S CB -0.992 62.154 63.200 -0.091 0.000 0.818 20 S HN 0.886 nan 8.310 nan 0.000 0.526 21 T N -1.091 113.350 114.554 -0.189 0.000 3.451 21 T HA 0.284 4.634 4.350 -0.001 0.000 0.201 21 T C -2.053 172.510 174.700 -0.229 0.000 0.965 21 T CA -0.101 61.908 62.100 -0.150 0.000 1.088 21 T CB -0.865 67.956 68.868 -0.079 0.000 1.251 21 T HN 0.047 nan 8.240 nan 0.000 0.325 22 P HA 0.323 nan 4.420 nan 0.000 0.298 22 P C -0.397 176.760 177.300 -0.238 0.000 1.404 22 P CA 0.584 63.594 63.100 -0.151 0.000 0.795 22 P CB -0.051 31.593 31.700 -0.093 0.000 1.842 23 Y N -3.323 116.897 120.300 -0.135 0.000 4.852 23 Y HA -0.092 4.457 4.550 -0.001 0.000 0.289 23 Y C 1.196 177.079 175.900 -0.027 0.000 0.831 23 Y CA 1.293 59.356 58.100 -0.062 0.000 1.641 23 Y CB -1.858 36.596 38.460 -0.011 0.000 1.014 23 Y HN 0.555 nan 8.280 nan 0.000 0.467 24 G N -0.440 108.405 108.800 0.075 0.000 2.218 24 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 24 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 24 G C 0.170 175.070 174.900 -0.000 0.000 0.994 24 G CA -0.024 45.092 45.100 0.027 0.000 0.637 24 G HN 0.372 nan 8.290 nan 0.000 0.505 25 L N 1.452 122.699 121.223 0.040 0.000 2.448 25 L HA 0.684 5.024 4.340 -0.001 0.000 0.258 25 L C 1.535 178.415 176.870 0.016 0.000 1.104 25 L CA -0.314 54.546 54.840 0.032 0.000 0.800 25 L CB 0.878 43.018 42.059 0.135 0.000 1.241 25 L HN 0.338 nan 8.230 nan 0.000 0.472 26 T N -2.939 111.625 114.554 0.017 0.000 2.847 26 T HA 0.337 4.687 4.350 -0.001 0.000 0.279 26 T C 0.922 175.677 174.700 0.092 0.000 0.984 26 T CA -0.103 62.014 62.100 0.028 0.000 0.988 26 T CB 1.378 70.256 68.868 0.016 0.000 1.040 26 T HN 0.641 nan 8.240 nan 0.000 0.528 27 K N 0.681 121.130 120.400 0.082 0.000 2.057 27 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 27 K C 1.849 178.551 176.600 0.169 0.000 1.049 27 K CA 1.970 58.334 56.287 0.128 0.000 0.931 27 K CB -1.517 31.032 32.500 0.083 0.000 0.714 27 K HN 0.811 nan 8.250 nan 0.000 0.440 28 D N 0.384 120.861 120.400 0.127 0.000 2.106 28 D HA -0.165 4.475 4.640 -0.001 0.000 0.191 28 D C 1.989 178.408 176.300 0.198 0.000 0.997 28 D CA 1.649 55.733 54.000 0.140 0.000 0.834 28 D CB -0.139 40.732 40.800 0.118 0.000 0.956 28 D HN 0.696 nan 8.370 nan 0.000 0.448 29 E N -0.393 119.920 120.200 0.188 0.000 2.031 29 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 29 E C 2.056 178.841 176.600 0.308 0.000 0.994 29 E CA 0.580 57.119 56.400 0.233 0.000 0.800 29 E CB -0.265 29.434 29.700 -0.002 0.000 0.752 29 E HN 0.259 nan 8.360 nan 0.000 0.447 30 F N 1.091 121.124 119.950 0.139 0.000 2.171 30 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 30 F C 2.622 178.503 175.800 0.134 0.000 1.090 30 F CA 1.539 59.629 58.000 0.149 0.000 1.293 30 F CB -0.191 38.897 39.000 0.147 0.000 1.013 30 F HN -0.057 nan 8.300 nan 0.000 0.486 31 S N -0.958 114.809 115.700 0.112 0.000 2.359 31 S HA -0.289 4.181 4.470 -0.001 0.000 0.224 31 S C 2.241 176.814 174.600 -0.046 0.000 1.035 31 S CA 2.261 60.466 58.200 0.008 0.000 1.018 31 S CB -1.061 62.196 63.200 0.095 0.000 0.876 31 S HN 0.630 nan 8.310 nan 0.000 0.448 32 T N 0.065 114.642 114.554 0.038 0.000 2.904 32 T HA 0.050 4.399 4.350 -0.001 0.000 0.267 32 T C 1.590 176.268 174.700 -0.037 0.000 1.059 32 T CA 0.966 63.071 62.100 0.008 0.000 1.137 32 T CB -0.331 68.561 68.868 0.040 0.000 0.879 32 T HN 0.276 nan 8.240 nan 0.000 0.467 33 L N 1.741 122.957 121.223 -0.012 0.000 2.478 33 L HA 0.211 4.551 4.340 -0.001 0.000 0.223 33 L C 2.094 178.856 176.870 -0.180 0.000 1.140 33 L CA 0.972 55.787 54.840 -0.043 0.000 0.842 33 L CB -0.992 41.103 42.059 0.060 0.000 0.953 33 L HN 0.324 nan 8.230 nan 0.000 0.452 34 D N -0.796 119.411 120.400 -0.321 0.000 2.172 34 D HA -0.186 4.454 4.640 -0.001 0.000 0.196 34 D C 2.104 178.299 176.300 -0.175 0.000 0.999 34 D CA 1.549 55.316 54.000 -0.389 0.000 0.856 34 D CB 0.386 40.978 40.800 -0.347 0.000 0.934 34 D HN 0.237 nan 8.370 nan 0.000 0.453 35 S N -0.483 115.152 115.700 -0.108 0.000 2.345 35 S HA -0.138 4.332 4.470 -0.001 0.000 0.220 35 S C 2.542 177.137 174.600 -0.008 0.000 1.031 35 S CA 1.630 59.796 58.200 -0.056 0.000 0.996 35 S CB -0.900 62.273 63.200 -0.046 0.000 0.882 35 S HN 0.525 nan 8.310 nan 0.000 0.445 36 I N 1.557 122.142 120.570 0.024 0.000 2.335 36 I HA -0.055 4.114 4.170 -0.001 0.000 0.251 36 I C 2.239 178.464 176.117 0.181 0.000 1.129 36 I CA 1.589 62.964 61.300 0.125 0.000 1.402 36 I CB -1.391 36.661 38.000 0.087 0.000 1.069 36 I HN 0.348 nan 8.210 nan 0.000 0.424 37 I N 0.490 121.129 120.570 0.116 0.000 2.333 37 I HA -0.144 4.026 4.170 -0.001 0.000 0.246 37 I C 3.185 179.346 176.117 0.073 0.000 1.106 37 I CA 1.541 62.924 61.300 0.139 0.000 1.411 37 I CB -0.626 37.384 38.000 0.016 0.000 1.082 37 I HN 0.484 nan 8.210 nan 0.000 0.420 38 R N 0.632 121.139 120.500 0.011 0.000 2.092 38 R HA -0.107 4.233 4.340 -0.001 0.000 0.231 38 R C 2.137 178.385 176.300 -0.087 0.000 1.119 38 R CA 2.135 58.221 56.100 -0.023 0.000 0.970 38 R CB -2.053 28.230 30.300 -0.029 0.000 0.864 38 R HN 0.393 nan 8.270 nan 0.000 0.440 39 T N -0.423 114.063 114.554 -0.114 0.000 2.809 39 T HA -0.024 4.326 4.350 -0.001 0.000 0.260 39 T C 1.499 175.915 174.700 -0.474 0.000 1.039 39 T CA 1.234 63.158 62.100 -0.294 0.000 1.141 39 T CB -0.110 68.565 68.868 -0.323 0.000 0.869 39 T HN 0.702 nan 8.240 nan 0.000 0.437 40 H N -0.956 117.994 119.070 -0.199 0.000 2.788 40 H HA 0.234 4.789 4.556 -0.001 0.000 0.262 40 H C 1.667 176.721 175.328 -0.458 0.000 0.968 40 H CA 0.427 56.276 56.048 -0.332 0.000 1.218 40 H CB 0.502 30.035 29.762 -0.382 0.000 1.443 40 H HN 0.359 nan 8.280 nan 0.000 0.478 41 H N 0.711 119.731 119.070 -0.084 0.000 2.639 41 H HA 0.112 4.668 4.556 -0.001 0.000 0.267 41 H C 0.956 176.166 175.328 -0.198 0.000 0.958 41 H CA 0.723 56.700 56.048 -0.118 0.000 1.221 41 H CB 0.489 30.236 29.762 -0.026 0.000 1.446 41 H HN 0.304 nan 8.280 nan 0.000 0.512 42 T N 1.226 115.727 114.554 -0.089 0.000 2.799 42 T HA 0.341 4.691 4.350 -0.001 0.000 0.296 42 T C -0.181 174.400 174.700 -0.198 0.000 0.947 42 T CA 0.073 62.137 62.100 -0.059 0.000 1.141 42 T CB -0.386 68.466 68.868 -0.027 0.000 0.891 42 T HN -0.117 nan 8.240 nan 0.000 0.533 43 F N 2.692 122.636 119.950 -0.010 0.000 2.450 43 F HA 0.535 5.061 4.527 -0.000 0.000 0.328 43 F C -1.378 174.412 175.800 -0.018 0.000 1.068 43 F CA -1.862 56.123 58.000 -0.025 0.000 1.007 43 F CB 0.918 39.890 39.000 -0.047 0.000 1.251 43 F HN 0.445 nan 8.300 nan 0.000 0.492 47 P HA -0.123 nan 4.420 nan 0.000 0.209 47 P C -0.137 177.176 177.300 0.021 0.000 1.167 47 P CA 1.582 64.695 63.100 0.021 0.000 0.941 47 P CB -0.175 31.537 31.700 0.020 0.000 0.787 48 N N -0.591 118.123 118.700 0.023 0.000 3.271 48 N HA 0.227 4.967 4.740 -0.001 0.000 0.303 48 N C -0.747 174.780 175.510 0.028 0.000 1.415 48 N CA 0.068 53.132 53.050 0.025 0.000 1.159 48 N CB 0.253 38.755 38.487 0.024 0.000 1.432 48 N HN 0.040 nan 8.380 nan 0.000 0.521 49 T N 0.237 114.806 114.554 0.025 0.000 2.887 49 T HA 0.622 4.972 4.350 -0.001 0.000 0.288 49 T C -0.673 174.039 174.700 0.021 0.000 1.021 49 T CA -0.578 61.534 62.100 0.020 0.000 1.000 49 T CB 0.871 69.745 68.868 0.010 0.000 1.034 49 T HN 0.460 nan 8.240 nan 0.000 0.467 50 C N 1.149 120.464 119.300 0.026 0.000 2.712 50 C HA 0.966 5.425 4.460 -0.001 0.000 0.308 50 C C -0.122 174.840 174.990 -0.045 0.000 1.201 50 C CA -0.701 58.330 59.018 0.021 0.000 1.554 50 C CB 0.929 28.713 27.740 0.073 0.000 2.117 50 C HN 0.857 nan 8.230 nan 0.000 0.480 51 T N 0.787 115.260 114.554 -0.135 0.000 2.906 51 T HA 0.829 5.179 4.350 -0.001 0.000 0.295 51 T C -0.932 173.506 174.700 -0.435 0.000 1.075 51 T CA -0.013 61.877 62.100 -0.351 0.000 1.005 51 T CB 1.812 70.565 68.868 -0.191 0.000 1.136 51 T HN 1.579 nan 8.240 nan 0.000 0.498 52 S N 2.280 117.538 115.700 -0.736 0.000 2.537 52 S HA 0.642 5.112 4.470 -0.001 0.000 0.271 52 S C -2.122 172.285 174.600 -0.322 0.000 1.148 52 S CA -0.771 57.148 58.200 -0.469 0.000 0.868 52 S CB 1.277 64.196 63.200 -0.468 0.000 1.115 52 S HN 0.763 nan 8.310 nan 0.000 0.461 53 L N 4.966 126.134 121.223 -0.093 0.000 2.349 53 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 53 L C -1.563 175.281 176.870 -0.043 0.000 0.996 53 L CA -0.784 53.987 54.840 -0.115 0.000 0.825 53 L CB 1.172 43.064 42.059 -0.278 0.000 1.243 53 L HN 0.641 nan 8.230 nan 0.000 0.412 54 I N 4.147 124.708 120.570 -0.015 0.000 2.406 54 I HA 0.520 4.690 4.170 -0.001 0.000 0.290 54 I C 0.307 176.438 176.117 0.024 0.000 0.999 54 I CA -0.498 60.839 61.300 0.060 0.000 1.124 54 I CB 1.510 39.588 38.000 0.129 0.000 1.289 54 I HN 0.580 nan 8.210 nan 0.000 0.441 55 A N 6.155 129.011 122.820 0.060 0.000 2.340 55 A HA 0.687 5.007 4.320 -0.001 0.000 0.331 55 A C -0.870 176.804 177.584 0.150 0.000 1.140 55 A CA -0.406 51.672 52.037 0.068 0.000 0.801 55 A CB 1.231 20.263 19.000 0.053 0.000 1.234 55 A HN 0.844 nan 8.150 nan 0.000 0.469 56 H N 1.939 121.024 119.070 0.025 0.000 3.181 56 H HA 0.246 4.802 4.556 -0.001 0.000 0.331 56 H C -0.781 174.544 175.328 -0.006 0.000 0.988 56 H CA -0.462 55.594 56.048 0.014 0.000 1.449 56 H CB 0.868 30.650 29.762 0.034 0.000 1.749 56 H HN 0.855 nan 8.280 nan 0.000 0.501 57 R N 3.971 124.277 120.500 -0.324 0.000 2.449 57 R HA 0.295 4.635 4.340 -0.001 0.000 0.296 57 R C -1.050 175.097 176.300 -0.256 0.000 1.047 57 R CA -0.181 55.740 56.100 -0.297 0.000 1.018 57 R CB 0.373 30.413 30.300 -0.432 0.000 0.962 57 R HN 0.223 nan 8.270 nan 0.000 0.428 58 V N 4.389 124.260 119.914 -0.070 0.000 2.531 58 V HA 0.060 4.180 4.120 -0.001 0.000 0.301 58 V C 0.028 176.144 176.094 0.037 0.000 1.034 58 V CA -0.664 61.646 62.300 0.016 0.000 0.865 58 V CB 1.751 33.641 31.823 0.112 0.000 0.995 58 V HN 0.808 nan 8.190 nan 0.000 0.424 59 D N 3.975 124.385 120.400 0.016 0.000 2.885 59 D HA 0.439 5.079 4.640 -0.001 0.000 0.234 59 D C 0.043 176.395 176.300 0.086 0.000 1.129 59 D CA 0.417 54.452 54.000 0.059 0.000 0.991 59 D CB 0.448 41.259 40.800 0.018 0.000 1.137 59 D HN 0.732 nan 8.370 nan 0.000 0.459 60 A N 1.667 124.548 122.820 0.102 0.000 2.609 60 A HA 0.618 4.937 4.320 -0.001 0.000 0.291 60 A C -2.771 174.832 177.584 0.031 0.000 1.096 60 A CA -1.148 50.921 52.037 0.054 0.000 0.684 60 A CB 1.760 20.778 19.000 0.031 0.000 1.282 60 A HN 0.010 nan 8.150 nan 0.000 0.412 61 P HA 0.255 nan 4.420 nan 0.000 0.269 61 P C 0.856 178.043 177.300 -0.188 0.000 1.215 61 P CA 0.650 63.660 63.100 -0.149 0.000 0.780 61 P CB 0.957 32.465 31.700 -0.320 0.000 0.898 62 A N 2.762 125.548 122.820 -0.058 0.000 1.940 62 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 62 A C 2.141 179.763 177.584 0.063 0.000 1.176 62 A CA 1.735 53.785 52.037 0.023 0.000 0.631 62 A CB -1.812 17.206 19.000 0.031 0.000 0.814 62 A HN 0.809 nan 8.150 nan 0.000 0.446 63 H N -1.223 117.919 119.070 0.121 0.000 2.319 63 H HA -0.027 4.529 4.556 -0.001 0.000 0.299 63 H C 2.175 177.587 175.328 0.139 0.000 1.092 63 H CA 1.532 57.674 56.048 0.156 0.000 1.302 63 H CB -0.838 28.981 29.762 0.095 0.000 1.373 63 H HN 0.386 nan 8.280 nan 0.000 0.497 64 A N 1.707 124.378 122.820 -0.249 0.000 1.940 64 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 64 A C 2.715 180.349 177.584 0.083 0.000 1.176 64 A CA 1.623 53.640 52.037 -0.032 0.000 0.631 64 A CB -0.751 18.181 19.000 -0.114 0.000 0.814 64 A HN 0.444 nan 8.150 nan 0.000 0.446 65 I N -2.209 118.425 120.570 0.107 0.000 2.277 65 I HA -0.218 3.952 4.170 -0.001 0.000 0.243 65 I C 2.473 178.708 176.117 0.196 0.000 1.094 65 I CA 1.063 62.476 61.300 0.187 0.000 1.393 65 I CB -0.443 37.641 38.000 0.140 0.000 1.078 65 I HN 0.702 nan 8.210 nan 0.000 0.417 66 W N 3.231 124.536 121.300 0.008 0.000 2.387 66 W HA -0.246 4.414 4.660 -0.001 0.000 0.272 66 W C 2.575 179.075 176.519 -0.032 0.000 1.224 66 W CA 1.220 58.569 57.345 0.007 0.000 1.210 66 W CB -0.147 29.327 29.460 0.023 0.000 1.125 66 W HN 0.163 nan 8.180 nan 0.000 0.572 67 R N 0.077 120.466 120.500 -0.185 0.000 2.091 67 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 67 R C 2.048 178.021 176.300 -0.546 0.000 1.136 67 R CA 2.245 58.072 56.100 -0.455 0.000 0.959 67 R CB -0.983 28.973 30.300 -0.574 0.000 0.856 67 R HN 0.163 nan 8.270 nan 0.000 0.437 68 F N -0.596 119.256 119.950 -0.165 0.000 2.317 68 F HA -0.005 4.522 4.527 -0.001 0.000 0.293 68 F C 2.289 178.005 175.800 -0.141 0.000 1.085 68 F CA 0.348 58.266 58.000 -0.137 0.000 1.390 68 F CB -0.474 38.430 39.000 -0.160 0.000 1.077 68 F HN -0.205 nan 8.300 nan 0.000 0.517 69 V N 1.676 121.537 119.914 -0.089 0.000 2.343 69 V HA -0.281 3.839 4.120 -0.001 0.000 0.247 69 V C 2.530 178.525 176.094 -0.165 0.000 1.051 69 V CA 2.248 64.526 62.300 -0.035 0.000 1.036 69 V CB -0.814 31.061 31.823 0.087 0.000 0.654 69 V HN 0.361 nan 8.190 nan 0.000 0.451 70 R N 0.528 120.624 120.500 -0.674 0.000 2.189 70 R HA -0.088 4.252 4.340 -0.001 0.000 0.218 70 R C 0.869 177.022 176.300 -0.245 0.000 1.074 70 R CA 1.283 56.929 56.100 -0.756 0.000 0.991 70 R CB -0.523 28.972 30.300 -1.343 0.000 0.883 70 R HN 0.364 nan 8.270 nan 0.000 0.457 71 D N 1.226 121.540 120.400 -0.143 0.000 2.597 71 D HA -0.069 4.571 4.640 -0.001 0.000 0.228 71 D C 0.253 176.589 176.300 0.060 0.000 1.120 71 D CA -0.315 53.669 54.000 -0.028 0.000 1.083 71 D CB -0.300 40.492 40.800 -0.013 0.000 1.116 71 D HN 0.174 nan 8.370 nan 0.000 0.487 72 F N 2.289 122.196 119.950 -0.071 0.000 2.202 72 F HA -0.171 4.356 4.527 -0.001 0.000 0.301 72 F C 2.049 177.808 175.800 -0.069 0.000 1.082 72 F CA 1.360 59.322 58.000 -0.063 0.000 1.313 72 F CB 0.051 39.027 39.000 -0.040 0.000 1.024 72 F HN 0.348 nan 8.300 nan 0.000 0.495 73 A N -0.750 122.040 122.820 -0.050 0.000 2.119 73 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 73 A C 0.737 178.240 177.584 -0.136 0.000 1.152 73 A CA 0.869 52.833 52.037 -0.121 0.000 0.708 73 A CB -0.411 18.574 19.000 -0.025 0.000 0.805 73 A HN 0.417 nan 8.150 nan 0.000 0.460 74 N N -0.213 118.427 118.700 -0.099 0.000 2.765 74 N HA 0.167 4.907 4.740 -0.001 0.000 0.277 74 N C -2.485 172.985 175.510 -0.067 0.000 1.750 74 N CA -0.958 52.050 53.050 -0.070 0.000 0.827 74 N CB 1.192 39.674 38.487 -0.009 0.000 1.200 74 N HN 0.198 nan 8.380 nan 0.000 0.494 75 P HA -0.116 nan 4.420 nan 0.000 0.219 75 P C 1.016 178.156 177.300 -0.266 0.000 1.150 75 P CA 1.119 64.075 63.100 -0.239 0.000 0.814 75 P CB 0.202 31.703 31.700 -0.330 0.000 0.787 76 N N 0.594 119.186 118.700 -0.181 0.000 2.513 76 N HA -0.169 4.571 4.740 -0.001 0.000 0.187 76 N C 1.399 176.838 175.510 -0.118 0.000 1.056 76 N CA 0.942 53.899 53.050 -0.154 0.000 0.907 76 N CB -0.553 37.871 38.487 -0.105 0.000 0.954 76 N HN 0.058 nan 8.380 nan 0.000 0.445 77 K N 0.756 121.130 120.400 -0.042 0.000 2.063 77 K HA -0.170 4.149 4.320 -0.001 0.000 0.208 77 K C 1.566 178.156 176.600 -0.017 0.000 1.048 77 K CA 1.860 58.168 56.287 0.035 0.000 0.928 77 K CB -0.295 32.343 32.500 0.230 0.000 0.713 77 K HN 0.696 nan 8.250 nan 0.000 0.442 78 Y N -2.914 117.277 120.300 -0.181 0.000 2.441 78 Y HA 0.417 4.966 4.550 -0.001 0.000 0.266 78 Y C -0.292 175.426 175.900 -0.303 0.000 1.093 78 Y CA -0.871 57.069 58.100 -0.268 0.000 1.246 78 Y CB 0.226 38.537 38.460 -0.249 0.000 1.262 78 Y HN -0.341 nan 8.280 nan 0.000 0.518 79 K N 1.786 121.742 120.400 -0.740 0.000 2.270 79 K HA 0.086 4.406 4.320 -0.001 0.000 0.276 79 K C 0.182 176.565 176.600 -0.361 0.000 1.023 79 K CA -0.286 55.665 56.287 -0.561 0.000 0.955 79 K CB 0.636 32.830 32.500 -0.510 0.000 0.975 79 K HN 0.273 nan 8.250 nan 0.000 0.471 80 H N 1.707 120.632 119.070 -0.241 0.000 2.307 80 H HA -0.047 4.508 4.556 -0.001 0.000 0.303 80 H C 0.730 175.762 175.328 -0.494 0.000 1.073 80 H CA 1.586 57.373 56.048 -0.435 0.000 1.338 80 H CB 0.113 29.469 29.762 -0.677 0.000 1.389 80 H HN 0.476 nan 8.280 nan 0.000 0.503 81 F N 0.938 120.908 119.950 0.033 0.000 2.798 81 F HA 0.176 4.703 4.527 -0.001 0.000 0.291 81 F C 0.186 175.969 175.800 -0.029 0.000 1.174 81 F CA -0.179 57.823 58.000 0.003 0.000 1.392 81 F CB 0.335 39.337 39.000 0.003 0.000 0.966 81 F HN -0.086 nan 8.300 nan 0.000 0.509 82 I N 1.271 121.860 120.570 0.032 0.000 2.297 82 I HA 0.103 4.273 4.170 -0.001 0.000 0.291 82 I C 1.225 177.329 176.117 -0.021 0.000 1.033 82 I CA -0.244 61.048 61.300 -0.013 0.000 1.253 82 I CB 1.207 39.156 38.000 -0.086 0.000 1.396 82 I HN 0.252 nan 8.210 nan 0.000 0.476 83 K N 4.606 125.003 120.400 -0.005 0.000 2.031 83 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 83 K C 0.415 176.998 176.600 -0.029 0.000 1.049 83 K CA 0.978 57.258 56.287 -0.011 0.000 0.939 83 K CB 0.436 32.937 32.500 0.000 0.000 0.717 83 K HN 0.810 nan 8.250 nan 0.000 0.438 84 S N -1.965 113.710 115.700 -0.040 0.000 2.587 84 S HA 0.378 4.848 4.470 -0.001 0.000 0.269 84 S C -1.527 173.028 174.600 -0.075 0.000 1.154 84 S CA -1.201 56.968 58.200 -0.053 0.000 0.824 84 S CB 1.724 64.900 63.200 -0.040 0.000 1.118 84 S HN 0.191 nan 8.310 nan 0.000 0.462 85 C N 2.693 121.940 119.300 -0.088 0.000 2.505 85 C HA 0.840 5.300 4.460 -0.001 0.000 0.342 85 C C -0.288 174.642 174.990 -0.100 0.000 1.121 85 C CA 0.473 59.418 59.018 -0.121 0.000 1.306 85 C CB 0.071 27.705 27.740 -0.176 0.000 1.897 85 C HN 1.225 nan 8.230 nan 0.000 0.446 86 T N 4.562 119.064 114.554 -0.087 0.000 2.888 86 T HA 0.649 4.999 4.350 -0.001 0.000 0.284 86 T C -0.368 174.295 174.700 -0.061 0.000 1.017 86 T CA -0.737 61.327 62.100 -0.061 0.000 1.022 86 T CB 1.165 70.011 68.868 -0.038 0.000 1.013 86 T HN 0.531 nan 8.240 nan 0.000 0.465 87 I N 3.551 124.099 120.570 -0.036 0.000 2.352 87 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 87 I C 1.435 177.558 176.117 0.011 0.000 1.036 87 I CA -0.433 60.864 61.300 -0.005 0.000 1.336 87 I CB 1.162 39.175 38.000 0.023 0.000 1.407 87 I HN 0.714 nan 8.210 nan 0.000 0.497 88 R N 4.281 124.796 120.500 0.025 0.000 2.057 88 R HA 0.135 4.474 4.340 -0.001 0.000 0.224 88 R C 0.238 176.560 176.300 0.035 0.000 1.136 88 R CA 0.908 57.023 56.100 0.026 0.000 0.968 88 R CB 0.156 30.474 30.300 0.030 0.000 0.863 88 R HN 0.500 nan 8.270 nan 0.000 0.433 89 V N 1.729 121.674 119.914 0.053 0.000 2.709 89 V HA 0.391 4.510 4.120 -0.001 0.000 0.308 89 V C -1.126 175.007 176.094 0.064 0.000 1.062 89 V CA -0.879 61.451 62.300 0.050 0.000 0.901 89 V CB 2.091 33.941 31.823 0.046 0.000 1.003 89 V HN 0.185 nan 8.190 nan 0.000 0.425 97 I N 2.576 123.169 120.570 0.039 0.000 2.517 97 I HA 0.585 4.755 4.170 -0.001 0.000 0.285 97 I C 0.583 176.714 176.117 0.023 0.000 1.106 97 I CA 1.400 62.734 61.300 0.057 0.000 1.402 97 I CB 0.662 38.717 38.000 0.092 0.000 1.399 97 I HN 0.885 nan 8.210 nan 0.000 0.535 98 K N 4.350 124.753 120.400 0.004 0.000 2.509 98 K HA 0.713 5.032 4.320 -0.001 0.000 0.266 98 K C -0.833 175.732 176.600 -0.059 0.000 0.987 98 K CA -0.716 55.560 56.287 -0.018 0.000 0.868 98 K CB 0.853 33.354 32.500 0.002 0.000 1.421 98 K HN 0.223 nan 8.250 nan 0.000 0.444 99 V N 1.575 121.457 119.914 -0.054 0.000 2.583 99 V HA 0.324 4.444 4.120 -0.001 0.000 0.302 99 V C 1.799 177.874 176.094 -0.032 0.000 1.033 99 V CA 2.136 64.401 62.300 -0.058 0.000 1.194 99 V CB -0.056 31.753 31.823 -0.025 0.000 0.879 99 V HN 1.928 nan 8.190 nan 0.000 0.482 100 G N 3.561 112.341 108.800 -0.034 0.000 2.253 100 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.209 100 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.209 100 G C 0.297 175.217 174.900 0.033 0.000 0.997 100 G CA -0.080 45.025 45.100 0.009 0.000 0.640 100 G HN 0.757 nan 8.290 nan 0.000 0.496 101 T N 1.810 116.377 114.554 0.022 0.000 2.934 101 T HA 0.450 4.800 4.350 -0.001 0.000 0.306 101 T C 0.557 175.390 174.700 0.220 0.000 1.042 101 T CA 0.601 62.766 62.100 0.108 0.000 1.145 101 T CB 1.047 69.996 68.868 0.136 0.000 0.982 101 T HN 0.339 nan 8.240 nan 0.000 0.544 102 I N 4.162 124.856 120.570 0.206 0.000 2.378 102 I HA 0.423 4.593 4.170 -0.001 0.000 0.291 102 I C 0.552 176.767 176.117 0.163 0.000 0.992 102 I CA -0.901 60.525 61.300 0.209 0.000 1.154 102 I CB 1.262 39.337 38.000 0.126 0.000 1.315 102 I HN 0.615 nan 8.210 nan 0.000 0.448 103 R N 4.388 124.960 120.500 0.119 0.000 2.787 103 R HA 0.654 4.994 4.340 -0.001 0.000 0.271 103 R C -0.902 175.358 176.300 -0.066 0.000 0.993 103 R CA -0.851 55.202 56.100 -0.078 0.000 0.993 103 R CB 2.004 32.053 30.300 -0.419 0.000 1.155 103 R HN 0.548 nan 8.270 nan 0.000 0.486 104 E N 2.352 122.501 120.200 -0.084 0.000 2.186 104 E HA 0.262 4.612 4.350 -0.001 0.000 0.255 104 E C -1.042 175.505 176.600 -0.088 0.000 0.881 104 E CA -0.990 55.374 56.400 -0.060 0.000 0.752 104 E CB 1.728 31.408 29.700 -0.034 0.000 1.176 104 E HN 0.553 nan 8.360 nan 0.000 0.421 105 V N 2.013 121.874 119.914 -0.088 0.000 2.427 105 V HA 0.607 4.727 4.120 -0.001 0.000 0.286 105 V C -0.132 175.935 176.094 -0.045 0.000 1.034 105 V CA -0.768 61.476 62.300 -0.093 0.000 0.893 105 V CB 1.519 33.262 31.823 -0.134 0.000 0.982 105 V HN 0.536 nan 8.190 nan 0.000 0.452 106 S N 4.280 119.956 115.700 -0.039 0.000 2.438 106 S HA 0.676 5.146 4.470 -0.001 0.000 0.316 106 S C -0.435 174.168 174.600 0.004 0.000 1.084 106 S CA -0.187 58.003 58.200 -0.016 0.000 1.107 106 S CB 0.929 64.118 63.200 -0.020 0.000 0.981 106 S HN 1.958 nan 8.310 nan 0.000 0.466 107 V N 4.472 124.404 119.914 0.030 0.000 2.667 107 V HA 0.893 5.013 4.120 -0.001 0.000 0.308 107 V C -0.183 175.951 176.094 0.068 0.000 1.048 107 V CA -0.723 61.615 62.300 0.065 0.000 0.928 107 V CB 1.486 33.358 31.823 0.081 0.000 1.004 107 V HN 0.805 nan 8.190 nan 0.000 0.444 108 V N 3.234 123.214 119.914 0.111 0.000 2.539 108 V HA 0.976 5.095 4.120 -0.001 0.000 0.292 108 V C 0.258 176.400 176.094 0.079 0.000 1.045 108 V CA 0.579 62.939 62.300 0.100 0.000 0.945 108 V CB 0.422 32.318 31.823 0.122 0.000 0.993 108 V HN 1.589 nan 8.190 nan 0.000 0.464 109 S N 2.199 117.910 115.700 0.020 0.000 2.973 109 S HA 0.688 5.157 4.470 -0.001 0.000 0.317 109 S C 1.150 175.739 174.600 -0.019 0.000 1.196 109 S CA -0.099 58.075 58.200 -0.043 0.000 0.894 109 S CB 0.841 63.986 63.200 -0.091 0.000 1.292 109 S HN 1.371 nan 8.310 nan 0.000 0.614 110 G N 0.534 109.308 108.800 -0.042 0.000 2.476 110 G HA2 0.192 4.152 3.960 -0.001 0.000 0.218 110 G HA3 0.192 4.152 3.960 -0.001 0.000 0.218 110 G C 1.097 175.983 174.900 -0.023 0.000 1.164 110 G CA 1.470 46.552 45.100 -0.029 0.000 0.768 110 G HN 1.324 nan 8.290 nan 0.000 0.560 111 L N -0.038 121.166 121.223 -0.030 0.000 2.479 111 L HA 0.667 5.007 4.340 -0.001 0.000 0.248 111 L C -1.522 175.341 176.870 -0.013 0.000 1.205 111 L CA -1.492 53.334 54.840 -0.024 0.000 0.817 111 L CB -0.955 41.086 42.059 -0.031 0.000 1.162 111 L HN 0.098 nan 8.230 nan 0.000 0.486 112 P HA 0.338 nan 4.420 nan 0.000 0.268 112 P C -0.016 177.281 177.300 -0.004 0.000 1.208 112 P CA 0.480 63.576 63.100 -0.007 0.000 0.777 112 P CB 0.249 31.942 31.700 -0.011 0.000 0.875 113 A N 2.425 125.245 122.820 0.002 0.000 2.580 113 A HA 0.323 4.643 4.320 -0.001 0.000 0.244 113 A C 0.648 178.229 177.584 -0.005 0.000 1.045 113 A CA 0.548 52.588 52.037 0.005 0.000 0.761 113 A CB -0.843 18.161 19.000 0.006 0.000 0.962 113 A HN 0.551 nan 8.150 nan 0.000 0.512 114 S N 1.965 117.663 115.700 -0.003 0.000 2.568 114 S HA 0.767 5.236 4.470 -0.001 0.000 0.302 114 S C -0.161 174.423 174.600 -0.028 0.000 1.082 114 S CA -0.600 57.586 58.200 -0.024 0.000 1.009 114 S CB 1.679 64.863 63.200 -0.027 0.000 1.069 114 S HN 0.645 nan 8.310 nan 0.000 0.500 115 T N 1.935 116.449 114.554 -0.067 0.000 2.829 115 T HA 0.611 4.961 4.350 -0.001 0.000 0.282 115 T C -0.501 174.137 174.700 -0.102 0.000 0.990 115 T CA -0.397 61.666 62.100 -0.062 0.000 1.028 115 T CB 1.369 70.205 68.868 -0.054 0.000 0.951 115 T HN 0.662 nan 8.240 nan 0.000 0.460 116 S N 2.284 117.966 115.700 -0.030 0.000 2.552 116 S HA 0.567 5.037 4.470 -0.001 0.000 0.314 116 S C -0.519 174.100 174.600 0.033 0.000 1.099 116 S CA -0.707 57.510 58.200 0.029 0.000 1.070 116 S CB 0.875 64.200 63.200 0.207 0.000 0.998 116 S HN 0.631 nan 8.310 nan 0.000 0.474 117 V N 4.913 124.855 119.914 0.047 0.000 2.394 117 V HA 0.739 4.859 4.120 -0.001 0.000 0.282 117 V C -0.834 175.342 176.094 0.137 0.000 1.031 117 V CA -0.098 62.241 62.300 0.065 0.000 0.881 117 V CB 1.178 33.029 31.823 0.046 0.000 0.982 117 V HN 0.963 nan 8.190 nan 0.000 0.451 118 E N 5.805 126.100 120.200 0.157 0.000 2.314 118 E HA 0.539 4.888 4.350 -0.001 0.000 0.272 118 E C -1.172 175.644 176.600 0.360 0.000 0.884 118 E CA -0.690 55.880 56.400 0.283 0.000 0.753 118 E CB 3.196 33.047 29.700 0.252 0.000 1.213 118 E HN 0.790 nan 8.360 nan 0.000 0.432 119 I N 2.464 123.277 120.570 0.404 0.000 2.530 119 I HA 0.290 4.460 4.170 -0.001 0.000 0.297 119 I C -1.250 175.019 176.117 0.254 0.000 1.011 119 I CA -1.249 60.242 61.300 0.318 0.000 1.107 119 I CB 1.323 39.434 38.000 0.186 0.000 1.285 119 I HN 0.425 nan 8.210 nan 0.000 0.436 120 L N 7.009 128.170 121.223 -0.103 0.000 2.319 120 L HA 0.286 4.625 4.340 -0.001 0.000 0.280 120 L C 0.490 177.285 176.870 -0.124 0.000 1.099 120 L CA 0.849 55.423 54.840 -0.444 0.000 0.828 120 L CB 0.626 42.081 42.059 -1.005 0.000 1.150 120 L HN 0.715 nan 8.230 nan 0.000 0.442 121 E N 2.993 123.176 120.200 -0.030 0.000 2.332 121 E HA 0.218 4.568 4.350 -0.001 0.000 0.202 121 E C -0.755 175.851 176.600 0.009 0.000 0.877 121 E CA 0.200 56.609 56.400 0.016 0.000 0.979 121 E CB 1.005 30.741 29.700 0.062 0.000 0.969 121 E HN 0.414 nan 8.360 nan 0.000 0.495 122 V N 2.044 121.970 119.914 0.021 0.000 2.668 122 V HA 0.287 4.407 4.120 -0.001 0.000 0.304 122 V C -1.444 174.687 176.094 0.063 0.000 1.071 122 V CA -0.784 61.538 62.300 0.036 0.000 0.894 122 V CB 2.304 34.156 31.823 0.047 0.000 1.008 122 V HN 0.051 nan 8.190 nan 0.000 0.425 123 L N 4.261 125.525 121.223 0.068 0.000 2.442 123 L HA 0.646 4.985 4.340 -0.001 0.000 0.261 123 L C -0.896 176.065 176.870 0.152 0.000 1.000 123 L CA 0.143 55.075 54.840 0.153 0.000 0.882 123 L CB 1.323 43.437 42.059 0.092 0.000 1.207 123 L HN 0.684 nan 8.230 nan 0.000 0.443 124 D N 3.131 123.617 120.400 0.144 0.000 2.460 124 D HA 0.187 4.826 4.640 -0.001 0.000 0.232 124 D C 0.561 176.821 176.300 -0.067 0.000 1.079 124 D CA -0.128 53.876 54.000 0.008 0.000 0.864 124 D CB 1.299 42.039 40.800 -0.099 0.000 1.048 124 D HN 0.517 nan 8.370 nan 0.000 0.523 125 E N 2.386 122.613 120.200 0.045 0.000 2.208 125 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 125 E C 0.968 177.438 176.600 -0.217 0.000 0.988 125 E CA 0.895 57.335 56.400 0.066 0.000 0.828 125 E CB 0.532 30.355 29.700 0.204 0.000 0.763 125 E HN 0.671 nan 8.360 nan 0.000 0.478 126 E N 0.917 121.005 120.200 -0.188 0.000 2.042 126 E HA -0.025 4.324 4.350 -0.001 0.000 0.189 126 E C 1.781 178.208 176.600 -0.288 0.000 0.974 126 E CA 0.594 56.876 56.400 -0.196 0.000 0.806 126 E CB -0.057 29.570 29.700 -0.122 0.000 0.769 126 E HN 0.026 nan 8.360 nan 0.000 0.451 127 K N 0.704 120.919 120.400 -0.308 0.000 2.486 127 K HA 0.094 4.413 4.320 -0.001 0.000 0.194 127 K C -0.281 176.023 176.600 -0.494 0.000 1.033 127 K CA 0.042 56.120 56.287 -0.349 0.000 1.004 127 K CB 0.019 32.308 32.500 -0.353 0.000 0.798 127 K HN 0.030 nan 8.250 nan 0.000 0.495 128 R N 0.856 120.893 120.500 -0.771 0.000 3.059 128 R HA -0.172 4.168 4.340 -0.001 0.000 0.251 128 R C -0.922 174.815 176.300 -0.938 0.000 0.886 128 R CA 0.548 55.768 56.100 -1.466 0.000 0.634 128 R CB -2.004 27.618 30.300 -1.130 0.000 1.282 128 R HN 0.259 nan 8.270 nan 0.000 0.487 129 I N 1.516 121.707 120.570 -0.631 0.000 2.499 129 I HA 0.419 4.589 4.170 -0.001 0.000 0.288 129 I C -0.255 176.010 176.117 0.246 0.000 1.048 129 I CA -0.904 60.319 61.300 -0.130 0.000 1.062 129 I CB 2.049 39.900 38.000 -0.249 0.000 1.238 129 I HN 0.149 nan 8.210 nan 0.000 0.426 130 L N 5.178 126.639 121.223 0.397 0.000 2.362 130 L HA 0.703 5.043 4.340 -0.001 0.000 0.271 130 L C -0.852 176.193 176.870 0.292 0.000 1.002 130 L CA 0.116 55.180 54.840 0.374 0.000 0.818 130 L CB 1.949 44.258 42.059 0.417 0.000 1.298 130 L HN 0.601 nan 8.230 nan 0.000 0.420 131 S N 3.587 119.431 115.700 0.239 0.000 2.549 131 S HA 0.789 5.259 4.470 -0.001 0.000 0.280 131 S C -1.204 173.578 174.600 0.303 0.000 1.109 131 S CA -0.471 57.864 58.200 0.226 0.000 0.905 131 S CB 1.723 64.993 63.200 0.116 0.000 1.081 131 S HN 0.562 nan 8.310 nan 0.000 0.477 132 F N 0.007 120.069 119.950 0.187 0.000 2.685 132 F HA 0.817 5.343 4.527 -0.001 0.000 0.315 132 F C -0.983 174.948 175.800 0.218 0.000 1.126 132 F CA -1.179 56.946 58.000 0.209 0.000 0.950 132 F CB 1.405 40.629 39.000 0.373 0.000 1.360 132 F HN 0.556 nan 8.300 nan 0.000 0.469 133 R N 1.746 122.469 120.500 0.373 0.000 2.621 133 R HA 0.677 5.017 4.340 -0.001 0.000 0.284 133 R C -2.157 174.380 176.300 0.395 0.000 0.998 133 R CA -0.843 55.394 56.100 0.229 0.000 0.895 133 R CB 2.372 32.771 30.300 0.165 0.000 1.195 133 R HN 0.766 nan 8.270 nan 0.000 0.450 134 V N 6.839 126.969 119.914 0.360 0.000 2.405 134 V HA 0.105 4.225 4.120 -0.001 0.000 0.264 134 V C 1.352 177.590 176.094 0.238 0.000 1.048 134 V CA -0.018 62.492 62.300 0.351 0.000 0.966 134 V CB 1.101 33.152 31.823 0.381 0.000 1.015 134 V HN 0.809 nan 8.190 nan 0.000 0.477 135 L N 4.084 125.428 121.223 0.203 0.000 2.209 135 L HA 0.378 4.718 4.340 -0.001 0.000 0.207 135 L C 1.127 178.066 176.870 0.115 0.000 1.094 135 L CA 1.024 55.950 54.840 0.143 0.000 0.790 135 L CB -0.073 42.062 42.059 0.126 0.000 0.932 135 L HN 0.805 nan 8.230 nan 0.000 0.447 136 G N -1.469 107.399 108.800 0.114 0.000 2.519 136 G HA2 0.530 4.490 3.960 -0.001 0.000 0.292 136 G HA3 0.530 4.490 3.960 -0.001 0.000 0.292 136 G C -1.425 173.478 174.900 0.005 0.000 1.507 136 G CA 0.039 45.177 45.100 0.063 0.000 0.806 136 G HN 0.114 nan 8.290 nan 0.000 0.523 137 G N -1.036 107.693 108.800 -0.118 0.000 2.489 137 G HA2 0.506 4.466 3.960 -0.001 0.000 0.291 137 G HA3 0.506 4.466 3.960 -0.001 0.000 0.291 137 G C -0.116 174.506 174.900 -0.463 0.000 1.487 137 G CA -0.385 44.478 45.100 -0.395 0.000 0.795 137 G HN 0.535 nan 8.290 nan 0.000 0.513 138 E N -0.377 119.556 120.200 -0.445 0.000 2.502 138 E HA 0.022 4.372 4.350 -0.001 0.000 0.194 138 E C 0.554 177.038 176.600 -0.194 0.000 1.062 138 E CA 0.321 56.575 56.400 -0.243 0.000 0.867 138 E CB 0.004 29.618 29.700 -0.143 0.000 0.888 138 E HN 0.679 nan 8.360 nan 0.000 0.510 139 H N -1.158 117.903 119.070 -0.015 0.000 2.437 139 H HA 0.533 5.089 4.556 -0.001 0.000 0.338 139 H C 1.236 176.552 175.328 -0.020 0.000 1.495 139 H CA -0.169 55.863 56.048 -0.027 0.000 1.453 139 H CB 0.179 29.927 29.762 -0.024 0.000 1.707 139 H HN -0.093 nan 8.280 nan 0.000 0.655 140 R N 0.342 120.952 120.500 0.183 0.000 2.393 140 R HA 0.333 4.673 4.340 -0.001 0.000 0.244 140 R C 0.145 176.510 176.300 0.109 0.000 0.920 140 R CA 0.044 56.202 56.100 0.097 0.000 1.076 140 R CB -1.077 29.231 30.300 0.013 0.000 1.119 140 R HN 0.600 nan 8.270 nan 0.000 0.524 141 L N 2.552 123.866 121.223 0.152 0.000 2.314 141 L HA 0.319 4.659 4.340 -0.001 0.000 0.275 141 L C -0.845 176.118 176.870 0.155 0.000 1.068 141 L CA -0.607 54.279 54.840 0.077 0.000 0.894 141 L CB 0.990 43.014 42.059 -0.059 0.000 1.275 141 L HN 0.405 nan 8.230 nan 0.000 0.432 142 N N 1.781 120.568 118.700 0.146 0.000 2.515 142 N HA 0.217 4.956 4.740 -0.001 0.000 0.279 142 N C 0.174 175.765 175.510 0.134 0.000 1.164 142 N CA -0.707 52.432 53.050 0.148 0.000 0.982 142 N CB 0.379 38.928 38.487 0.104 0.000 1.170 142 N HN 0.411 nan 8.380 nan 0.000 0.474 143 N N -0.669 118.111 118.700 0.134 0.000 2.693 143 N HA -0.278 4.462 4.740 -0.001 0.000 0.249 143 N C -1.274 174.285 175.510 0.082 0.000 1.119 143 N CA 0.462 53.572 53.050 0.100 0.000 0.717 143 N CB -1.430 37.094 38.487 0.061 0.000 1.071 143 N HN 0.515 nan 8.380 nan 0.000 0.555 144 Y N 1.221 121.521 120.300 0.001 0.000 2.721 144 Y HA 0.127 4.676 4.550 -0.001 0.000 0.329 144 Y C 0.792 176.630 175.900 -0.104 0.000 1.211 144 Y CA 0.313 58.372 58.100 -0.068 0.000 1.512 144 Y CB 0.355 38.765 38.460 -0.083 0.000 1.249 144 Y HN 0.094 nan 8.280 nan 0.000 0.549 145 R N 3.877 124.004 120.500 -0.622 0.000 2.575 145 R HA 0.527 4.866 4.340 -0.001 0.000 0.293 145 R C -1.460 174.405 176.300 -0.725 0.000 0.983 145 R CA -0.584 55.222 56.100 -0.489 0.000 0.887 145 R CB 1.616 31.807 30.300 -0.183 0.000 1.184 145 R HN 0.663 nan 8.270 nan 0.000 0.445 146 S N 2.544 117.898 115.700 -0.576 0.000 2.526 146 S HA 0.668 5.138 4.470 -0.001 0.000 0.293 146 S C -1.459 173.149 174.600 0.013 0.000 1.092 146 S CA -0.550 57.442 58.200 -0.347 0.000 0.980 146 S CB 1.702 64.583 63.200 -0.533 0.000 1.048 146 S HN 0.265 nan 8.310 nan 0.000 0.483 147 V N 3.905 123.953 119.914 0.222 0.000 2.577 147 V HA 0.597 4.717 4.120 -0.001 0.000 0.303 147 V C -0.482 175.818 176.094 0.343 0.000 1.042 147 V CA -0.507 61.928 62.300 0.224 0.000 0.872 147 V CB 1.978 33.861 31.823 0.099 0.000 0.998 147 V HN 0.986 nan 8.190 nan 0.000 0.423 148 T N 2.935 117.685 114.554 0.328 0.000 2.876 148 T HA 0.645 4.995 4.350 -0.001 0.000 0.289 148 T C -0.467 174.423 174.700 0.317 0.000 1.014 148 T CA -0.602 61.732 62.100 0.389 0.000 0.986 148 T CB 1.704 70.811 68.868 0.398 0.000 1.021 148 T HN 0.770 nan 8.240 nan 0.000 0.458 149 S N 1.874 117.768 115.700 0.323 0.000 2.614 149 S HA 0.643 5.112 4.470 -0.001 0.000 0.288 149 S C -1.093 173.606 174.600 0.164 0.000 1.137 149 S CA -0.628 57.688 58.200 0.192 0.000 0.992 149 S CB 1.003 64.387 63.200 0.306 0.000 1.026 149 S HN 0.464 nan 8.310 nan 0.000 0.486 150 V N 5.493 125.454 119.914 0.078 0.000 2.370 150 V HA 0.557 4.677 4.120 -0.001 0.000 0.283 150 V C -0.457 175.642 176.094 0.009 0.000 1.023 150 V CA -0.757 61.599 62.300 0.093 0.000 0.857 150 V CB 1.152 33.075 31.823 0.165 0.000 0.985 150 V HN 0.913 nan 8.190 nan 0.000 0.443 151 N N 3.305 122.050 118.700 0.074 0.000 2.258 151 N HA 0.611 5.351 4.740 -0.001 0.000 0.299 151 N C -0.268 175.290 175.510 0.080 0.000 1.047 151 N CA -0.360 52.705 53.050 0.024 0.000 0.814 151 N CB 2.505 41.024 38.487 0.055 0.000 1.413 151 N HN 0.759 nan 8.380 nan 0.000 0.478 152 E N 1.378 121.535 120.200 -0.072 0.000 2.242 152 E HA 0.677 5.026 4.350 -0.001 0.000 0.275 152 E C -1.286 175.164 176.600 -0.250 0.000 1.002 152 E CA -0.398 55.985 56.400 -0.028 0.000 0.841 152 E CB 1.344 31.015 29.700 -0.048 0.000 1.109 152 E HN 0.440 nan 8.360 nan 0.000 0.394 162 K N 1.092 121.496 120.400 0.007 0.000 1.925 162 K HA 0.514 4.833 4.320 -0.001 0.000 0.216 162 K C 0.739 177.340 176.600 0.002 0.000 1.159 162 K CA 0.758 57.045 56.287 0.000 0.000 1.219 162 K CB -1.334 31.165 32.500 -0.002 0.000 1.143 162 K HN 1.862 nan 8.250 nan 0.000 0.258 163 R N 1.159 121.662 120.500 0.005 0.000 2.457 163 R HA 0.431 4.771 4.340 -0.001 0.000 0.335 163 R C -0.095 176.196 176.300 -0.015 0.000 1.003 163 R CA 0.206 56.316 56.100 0.017 0.000 1.003 163 R CB -0.368 29.953 30.300 0.034 0.000 0.950 163 R HN 0.562 nan 8.270 nan 0.000 0.428 164 V N 3.304 123.220 119.914 0.002 0.000 2.769 164 V HA 0.876 4.996 4.120 -0.001 0.000 0.312 164 V C -0.408 175.716 176.094 0.050 0.000 1.058 164 V CA -0.528 61.745 62.300 -0.045 0.000 0.952 164 V CB 1.582 33.398 31.823 -0.011 0.000 1.019 164 V HN 0.994 nan 8.190 nan 0.000 0.445 165 Y N 0.589 120.943 120.300 0.090 0.000 2.905 165 Y HA 0.856 5.406 4.550 -0.000 0.000 0.322 165 Y C -0.587 175.404 175.900 0.151 0.000 1.455 165 Y CA -0.979 57.167 58.100 0.077 0.000 1.083 165 Y CB 1.483 39.958 38.460 0.024 0.000 1.473 165 Y HN 0.527 nan 8.280 nan 0.000 0.449 166 S N -0.152 115.856 115.700 0.514 0.000 2.588 166 S HA 0.739 5.209 4.470 -0.001 0.000 0.275 166 S C -1.873 172.940 174.600 0.355 0.000 1.130 166 S CA -0.919 57.552 58.200 0.451 0.000 0.855 166 S CB 1.896 65.242 63.200 0.245 0.000 1.116 166 S HN 0.706 nan 8.310 nan 0.000 0.472 167 V N 1.897 122.041 119.914 0.382 0.000 2.378 167 V HA 0.411 4.531 4.120 -0.001 0.000 0.288 167 V C -0.539 175.675 176.094 0.199 0.000 1.016 167 V CA -0.659 61.776 62.300 0.226 0.000 0.840 167 V CB 1.515 33.473 31.823 0.224 0.000 0.994 167 V HN 0.795 nan 8.190 nan 0.000 0.431 168 V N 7.144 127.158 119.914 0.165 0.000 2.408 168 V HA 0.361 4.481 4.120 -0.001 0.000 0.267 168 V C 0.052 176.223 176.094 0.128 0.000 1.047 168 V CA -0.213 62.185 62.300 0.163 0.000 0.937 168 V CB 1.079 33.005 31.823 0.171 0.000 0.999 168 V HN 0.593 nan 8.190 nan 0.000 0.472 169 L N 5.066 126.347 121.223 0.095 0.000 2.307 169 L HA 0.654 4.993 4.340 -0.001 0.000 0.284 169 L C -0.058 176.826 176.870 0.023 0.000 1.023 169 L CA -0.249 54.557 54.840 -0.057 0.000 0.810 169 L CB 1.705 43.590 42.059 -0.289 0.000 1.231 169 L HN 0.684 nan 8.230 nan 0.000 0.423 170 E N 2.614 122.821 120.200 0.011 0.000 2.265 170 E HA 0.418 4.768 4.350 -0.001 0.000 0.262 170 E C -1.219 175.462 176.600 0.134 0.000 0.889 170 E CA -0.435 56.066 56.400 0.169 0.000 0.789 170 E CB 1.641 31.486 29.700 0.241 0.000 1.221 170 E HN 0.621 nan 8.360 nan 0.000 0.414 171 S N 3.018 118.863 115.700 0.242 0.000 2.607 171 S HA 0.770 5.239 4.470 -0.001 0.000 0.303 171 S C -0.863 173.900 174.600 0.270 0.000 1.086 171 S CA -0.690 57.635 58.200 0.208 0.000 0.995 171 S CB 1.004 64.386 63.200 0.302 0.000 1.084 171 S HN 0.552 nan 8.310 nan 0.000 0.507 172 Y N -0.665 119.605 120.300 -0.050 0.000 2.597 172 Y HA 0.808 5.357 4.550 -0.001 0.000 0.340 172 Y C -1.440 173.921 175.900 -0.898 0.000 1.097 172 Y CA -1.548 56.240 58.100 -0.520 0.000 1.037 172 Y CB 0.938 39.088 38.460 -0.517 0.000 1.305 172 Y HN 0.850 nan 8.280 nan 0.000 0.463 173 I N 2.562 122.486 120.570 -1.076 0.000 2.689 173 I HA 0.812 4.982 4.170 -0.001 0.000 0.299 173 I C -1.596 174.328 176.117 -0.321 0.000 1.059 173 I CA -1.176 59.697 61.300 -0.712 0.000 1.055 173 I CB 1.998 39.435 38.000 -0.937 0.000 1.243 173 I HN 0.768 nan 8.210 nan 0.000 0.425 174 V N 5.303 125.178 119.914 -0.065 0.000 3.120 174 V HA 0.416 4.536 4.120 -0.001 0.000 0.303 174 V C -1.897 174.226 176.094 0.049 0.000 1.238 174 V CA -0.562 61.758 62.300 0.033 0.000 1.008 174 V CB 2.563 34.490 31.823 0.174 0.000 1.064 174 V HN 0.875 nan 8.190 nan 0.000 0.434 175 D N 3.941 124.376 120.400 0.059 0.000 2.175 175 D HA 0.418 5.058 4.640 -0.001 0.000 0.248 175 D C -0.038 176.300 176.300 0.063 0.000 1.047 175 D CA -0.332 53.699 54.000 0.052 0.000 0.883 175 D CB 1.094 41.919 40.800 0.043 0.000 1.180 175 D HN 0.525 nan 8.370 nan 0.000 0.438 176 I N 2.091 122.693 120.570 0.054 0.000 2.587 176 I HA 0.125 4.295 4.170 -0.001 0.000 0.284 176 I C -1.794 174.346 176.117 0.038 0.000 1.134 176 I CA -1.500 59.831 61.300 0.051 0.000 1.410 176 I CB -0.006 38.021 38.000 0.044 0.000 1.392 176 I HN 0.209 nan 8.210 nan 0.000 0.545 177 P HA 0.129 nan 4.420 nan 0.000 0.270 177 P C -0.217 177.091 177.300 0.013 0.000 1.223 177 P CA -0.222 62.891 63.100 0.021 0.000 0.785 177 P CB 0.395 32.100 31.700 0.008 0.000 0.923 178 Q N 0.908 120.714 119.800 0.010 0.000 2.361 178 Q HA 0.407 4.747 4.340 -0.001 0.000 0.276 178 Q C 1.429 177.428 176.000 -0.002 0.000 1.022 178 Q CA 0.210 56.016 55.803 0.005 0.000 0.898 178 Q CB -0.988 27.753 28.738 0.005 0.000 1.246 178 Q HN 0.965 nan 8.270 nan 0.000 0.410 179 G N 1.095 109.894 108.800 -0.001 0.000 2.189 179 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.267 179 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.267 179 G C 0.305 175.200 174.900 -0.008 0.000 0.975 179 G CA 0.353 45.449 45.100 -0.006 0.000 0.644 179 G HN 0.872 nan 8.290 nan 0.000 0.537 180 N N 0.662 119.360 118.700 -0.005 0.000 2.430 180 N HA 0.543 5.283 4.740 -0.001 0.000 0.298 180 N C 0.273 175.789 175.510 0.009 0.000 1.130 180 N CA 0.332 53.380 53.050 -0.004 0.000 0.894 180 N CB 1.447 39.928 38.487 -0.009 0.000 1.209 180 N HN 0.400 nan 8.380 nan 0.000 0.503 181 T N -2.636 111.926 114.554 0.013 0.000 2.928 181 T HA 0.163 4.513 4.350 -0.001 0.000 0.284 181 T C 1.108 175.829 174.700 0.036 0.000 1.008 181 T CA -0.657 61.456 62.100 0.022 0.000 1.057 181 T CB 2.141 71.020 68.868 0.019 0.000 1.018 181 T HN 0.579 nan 8.240 nan 0.000 0.493 182 E N 1.054 121.277 120.200 0.039 0.000 2.085 182 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 182 E C 2.388 179.026 176.600 0.064 0.000 0.994 182 E CA 1.832 58.264 56.400 0.052 0.000 0.801 182 E CB -0.521 29.204 29.700 0.043 0.000 0.743 182 E HN 0.894 nan 8.360 nan 0.000 0.453 183 E N 1.137 121.368 120.200 0.051 0.000 2.038 183 E HA -0.261 4.088 4.350 -0.001 0.000 0.195 183 E C 1.776 178.418 176.600 0.069 0.000 1.000 183 E CA 1.773 58.206 56.400 0.055 0.000 0.803 183 E CB -0.999 28.724 29.700 0.039 0.000 0.750 183 E HN 0.355 nan 8.360 nan 0.000 0.448 184 D N -0.369 120.065 120.400 0.058 0.000 2.178 184 D HA -0.068 4.571 4.640 -0.001 0.000 0.202 184 D C 2.148 178.506 176.300 0.098 0.000 0.974 184 D CA 1.742 55.779 54.000 0.062 0.000 0.841 184 D CB -0.458 40.359 40.800 0.028 0.000 0.953 184 D HN 0.463 nan 8.370 nan 0.000 0.478 185 T N 0.206 114.820 114.554 0.100 0.000 2.812 185 T HA -0.042 4.307 4.350 -0.001 0.000 0.264 185 T C 1.979 176.796 174.700 0.196 0.000 1.042 185 T CA 0.656 62.842 62.100 0.142 0.000 1.140 185 T CB 0.086 69.021 68.868 0.113 0.000 0.870 185 T HN 0.108 nan 8.240 nan 0.000 0.445 186 R N 0.419 121.025 120.500 0.176 0.000 2.092 186 R HA 0.083 4.423 4.340 -0.001 0.000 0.231 186 R C 2.520 178.928 176.300 0.181 0.000 1.119 186 R CA 1.077 57.304 56.100 0.212 0.000 0.970 186 R CB -0.349 30.047 30.300 0.160 0.000 0.864 186 R HN 0.372 nan 8.270 nan 0.000 0.440 187 M N -0.099 119.589 119.600 0.147 0.000 2.117 187 M HA -0.194 4.285 4.480 -0.001 0.000 0.262 187 M C 1.913 178.300 176.300 0.145 0.000 1.065 187 M CA 1.608 56.985 55.300 0.129 0.000 1.114 187 M CB -0.121 32.544 32.600 0.108 0.000 1.361 187 M HN 0.085 nan 8.290 nan 0.000 0.408 188 F N 0.233 120.192 119.950 0.014 0.000 2.060 188 F HA -0.158 4.369 4.527 -0.001 0.000 0.295 188 F C 1.838 177.614 175.800 -0.040 0.000 1.120 188 F CA 1.809 59.792 58.000 -0.027 0.000 1.205 188 F CB -0.762 38.203 39.000 -0.059 0.000 0.986 188 F HN -0.084 nan 8.300 nan 0.000 0.470 189 V N 0.598 120.380 119.914 -0.220 0.000 2.307 189 V HA -0.260 3.860 4.120 -0.001 0.000 0.245 189 V C 2.106 178.067 176.094 -0.221 0.000 1.045 189 V CA 2.044 64.084 62.300 -0.433 0.000 1.024 189 V CB -0.909 30.603 31.823 -0.519 0.000 0.651 189 V HN 0.217 nan 8.190 nan 0.000 0.449 190 D N 0.508 120.946 120.400 0.063 0.000 2.133 190 D HA -0.186 4.454 4.640 -0.001 0.000 0.192 190 D C 2.289 178.617 176.300 0.048 0.000 1.001 190 D CA 2.192 56.286 54.000 0.157 0.000 0.844 190 D CB -0.528 40.374 40.800 0.171 0.000 0.944 190 D HN 0.422 nan 8.370 nan 0.000 0.447 191 T N 0.011 114.554 114.554 -0.018 0.000 2.777 191 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 191 T C 2.230 176.899 174.700 -0.053 0.000 1.040 191 T CA 0.797 62.885 62.100 -0.020 0.000 1.141 191 T CB -0.390 68.473 68.868 -0.009 0.000 0.868 191 T HN -0.027 nan 8.240 nan 0.000 0.444 192 V N 1.313 121.108 119.914 -0.199 0.000 2.233 192 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 192 V C 2.684 178.759 176.094 -0.033 0.000 1.050 192 V CA 1.502 63.706 62.300 -0.159 0.000 1.010 192 V CB -0.831 30.748 31.823 -0.407 0.000 0.637 192 V HN 0.298 nan 8.190 nan 0.000 0.444 193 V N -0.313 119.579 119.914 -0.036 0.000 2.255 193 V HA -0.276 3.843 4.120 -0.001 0.000 0.247 193 V C 2.618 178.752 176.094 0.068 0.000 1.051 193 V CA 2.120 64.458 62.300 0.063 0.000 1.018 193 V CB -0.756 31.154 31.823 0.145 0.000 0.641 193 V HN 0.431 nan 8.190 nan 0.000 0.445 194 K N 0.849 121.286 120.400 0.062 0.000 2.044 194 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 194 K C 2.549 179.151 176.600 0.003 0.000 1.049 194 K CA 2.276 58.591 56.287 0.046 0.000 0.927 194 K CB -0.773 31.769 32.500 0.070 0.000 0.713 194 K HN 0.653 nan 8.250 nan 0.000 0.443 195 S N -0.126 115.604 115.700 0.051 0.000 2.406 195 S HA -0.078 4.391 4.470 -0.001 0.000 0.228 195 S C 1.729 176.387 174.600 0.096 0.000 1.020 195 S CA 1.292 59.551 58.200 0.098 0.000 0.965 195 S CB -0.435 62.860 63.200 0.158 0.000 0.798 195 S HN 0.392 nan 8.310 nan 0.000 0.488 196 N N 1.292 120.028 118.700 0.060 0.000 2.166 196 N HA 0.041 4.780 4.740 -0.001 0.000 0.186 196 N C 1.677 177.198 175.510 0.019 0.000 1.019 196 N CA 1.498 54.539 53.050 -0.015 0.000 0.856 196 N CB -0.332 38.161 38.487 0.011 0.000 0.993 196 N HN 0.388 nan 8.380 nan 0.000 0.426 197 L N 0.882 122.073 121.223 -0.053 0.000 2.156 197 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 197 L C 2.252 178.841 176.870 -0.469 0.000 1.095 197 L CA 0.860 55.572 54.840 -0.213 0.000 0.770 197 L CB -0.377 41.527 42.059 -0.260 0.000 0.914 197 L HN 0.247 nan 8.230 nan 0.000 0.439 198 Q N -0.021 119.531 119.800 -0.412 0.000 2.050 198 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 198 Q C 1.920 177.864 176.000 -0.092 0.000 0.980 198 Q CA 1.779 57.452 55.803 -0.218 0.000 0.840 198 Q CB -0.195 28.518 28.738 -0.042 0.000 0.898 198 Q HN 0.395 nan 8.270 nan 0.000 0.424 199 N N 0.535 119.176 118.700 -0.098 0.000 2.188 199 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 199 N C 1.526 176.958 175.510 -0.131 0.000 1.018 199 N CA 0.489 53.455 53.050 -0.140 0.000 0.858 199 N CB -0.101 38.149 38.487 -0.396 0.000 0.989 199 N HN 0.115 nan 8.380 nan 0.000 0.426 200 L N 0.531 121.702 121.223 -0.086 0.000 2.046 200 L HA 0.014 4.354 4.340 -0.001 0.000 0.208 200 L C 2.041 178.825 176.870 -0.143 0.000 1.077 200 L CA 1.901 56.643 54.840 -0.162 0.000 0.747 200 L CB -1.107 40.826 42.059 -0.209 0.000 0.896 200 L HN 0.183 nan 8.230 nan 0.000 0.432 201 A N -1.154 121.630 122.820 -0.061 0.000 1.877 201 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 201 A C 2.268 179.844 177.584 -0.013 0.000 1.186 201 A CA 2.075 54.127 52.037 0.025 0.000 0.620 201 A CB -1.158 17.944 19.000 0.170 0.000 0.822 201 A HN 0.299 nan 8.150 nan 0.000 0.443 202 V N 0.614 120.506 119.914 -0.037 0.000 2.287 202 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 202 V C 2.413 178.455 176.094 -0.086 0.000 1.053 202 V CA 1.869 64.143 62.300 -0.044 0.000 1.027 202 V CB -0.628 31.170 31.823 -0.040 0.000 0.646 202 V HN 0.529 nan 8.190 nan 0.000 0.447 203 I N -0.040 120.424 120.570 -0.178 0.000 2.353 203 I HA -0.103 4.067 4.170 -0.001 0.000 0.248 203 I C 2.404 178.366 176.117 -0.257 0.000 1.119 203 I CA 1.359 62.474 61.300 -0.308 0.000 1.417 203 I CB -1.147 36.507 38.000 -0.576 0.000 1.078 203 I HN 0.293 nan 8.210 nan 0.000 0.421 204 S N -0.201 115.406 115.700 -0.155 0.000 2.481 204 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 204 S C 1.945 176.589 174.600 0.074 0.000 0.996 204 S CA 1.117 59.361 58.200 0.075 0.000 0.942 204 S CB -0.081 63.169 63.200 0.084 0.000 0.768 204 S HN 0.424 nan 8.310 nan 0.000 0.520 205 T N 1.198 115.767 114.554 0.025 0.000 3.014 205 T HA 0.483 4.832 4.350 -0.001 0.000 0.250 205 T C 0.740 175.459 174.700 0.033 0.000 1.060 205 T CA 0.341 62.461 62.100 0.033 0.000 1.040 205 T CB -0.043 68.839 68.868 0.023 0.000 0.971 205 T HN 0.381 nan 8.240 nan 0.000 0.497 206 A N 0.000 122.835 122.820 0.025 0.000 2.254 206 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 206 A CA 0.000 52.053 52.037 0.026 0.000 0.836 206 A CB 0.000 19.005 19.000 0.009 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486