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 3kcm_1_C DATA FIRST_RESID 28 DATA SEQUENCE EENPAPDFTL NTLNGEVVKL SDLKGQVVIV NFWATWCPPC REEIPSXXRL DATA SEQUENCE NAAXAGKPFR XLCVSIDEGG KVAVEEFFRK TGFTLPVLLD ADKRVGKLYG DATA SEQUENCE TTGVPETFVI DRHGVILKKV VGAXEWDHPE VIAFLNNEL 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 28 E HA 0.000 nan 4.350 nan 0.000 0.291 28 E C 0.000 176.659 176.600 0.098 0.000 1.382 28 E CA 0.000 56.480 56.400 0.133 0.000 0.976 28 E CB 0.000 29.771 29.700 0.119 0.000 0.812 29 E N 1.261 121.526 120.200 0.109 0.000 2.604 29 E HA -0.263 4.088 4.350 0.002 0.000 0.255 29 E C -1.064 175.579 176.600 0.071 0.000 1.164 29 E CA 1.059 57.514 56.400 0.091 0.000 0.737 29 E CB -0.875 28.872 29.700 0.078 0.000 1.317 29 E HN 0.412 nan 8.360 nan 0.000 0.417 30 N N -0.266 118.476 118.700 0.071 0.000 2.265 30 N HA 0.457 5.199 4.740 0.002 0.000 0.300 30 N C -2.776 172.761 175.510 0.045 0.000 1.148 30 N CA -2.020 51.057 53.050 0.046 0.000 0.772 30 N CB 1.465 39.968 38.487 0.027 0.000 1.434 30 N HN -0.194 nan 8.380 nan 0.000 0.481 31 P HA 0.071 nan 4.420 nan 0.000 0.265 31 P C -0.825 176.472 177.300 -0.005 0.000 1.193 31 P CA -0.044 63.069 63.100 0.022 0.000 0.765 31 P CB 0.270 31.974 31.700 0.008 0.000 0.823 32 A N 5.702 128.530 122.820 0.014 0.000 2.425 32 A HA 0.411 4.732 4.320 0.002 0.000 0.249 32 A C -2.006 175.556 177.584 -0.037 0.000 1.084 32 A CA -1.093 50.937 52.037 -0.011 0.000 0.781 32 A CB -1.039 18.038 19.000 0.129 0.000 1.019 32 A HN 0.409 nan 8.150 nan 0.000 0.490 33 P HA 0.175 nan 4.420 nan 0.000 0.271 33 P C -0.571 176.798 177.300 0.115 0.000 1.216 33 P CA -0.070 63.010 63.100 -0.033 0.000 0.776 33 P CB 0.547 32.172 31.700 -0.125 0.000 0.881 34 D N 1.671 122.095 120.400 0.041 0.000 2.339 34 D HA 0.480 5.121 4.640 0.002 0.000 0.245 34 D C -0.780 175.584 176.300 0.107 0.000 1.115 34 D CA 0.226 54.201 54.000 -0.041 0.000 0.917 34 D CB 0.182 40.946 40.800 -0.060 0.000 1.192 34 D HN 0.217 nan 8.370 nan 0.000 0.428 35 F N -1.616 118.368 119.950 0.056 0.000 2.719 35 F HA 0.583 5.111 4.527 0.002 0.000 0.309 35 F C -1.568 174.243 175.800 0.018 0.000 1.138 35 F CA -0.942 57.085 58.000 0.046 0.000 0.943 35 F CB 1.084 40.123 39.000 0.066 0.000 1.304 35 F HN 0.087 nan 8.300 nan 0.000 0.445 36 T N 3.304 118.079 114.554 0.368 0.000 3.031 36 T HA 0.727 5.079 4.350 0.002 0.000 0.305 36 T C -1.146 173.672 174.700 0.196 0.000 0.985 36 T CA -0.451 61.779 62.100 0.216 0.000 1.008 36 T CB 1.209 70.138 68.868 0.101 0.000 1.005 36 T HN 0.756 nan 8.240 nan 0.000 0.444 37 L N 2.514 123.842 121.223 0.175 0.000 2.424 37 L HA 0.530 4.872 4.340 0.002 0.000 0.258 37 L C -0.190 176.715 176.870 0.058 0.000 0.995 37 L CA -1.131 53.761 54.840 0.087 0.000 0.821 37 L CB 2.330 44.401 42.059 0.020 0.000 1.383 37 L HN 0.526 nan 8.230 nan 0.000 0.410 38 N N 0.679 119.397 118.700 0.030 0.000 2.497 38 N HA 0.184 4.926 4.740 0.002 0.000 0.271 38 N C -0.514 175.013 175.510 0.028 0.000 1.142 38 N CA -0.146 52.921 53.050 0.027 0.000 0.965 38 N CB 1.314 39.813 38.487 0.019 0.000 1.077 38 N HN 0.548 nan 8.380 nan 0.000 0.462 39 T N 1.761 116.336 114.554 0.036 0.000 2.726 39 T HA 0.105 4.456 4.350 0.002 0.000 0.294 39 T C 1.985 176.716 174.700 0.051 0.000 1.013 39 T CA -0.407 61.720 62.100 0.045 0.000 0.996 39 T CB 0.663 69.556 68.868 0.042 0.000 1.016 39 T HN 0.337 nan 8.240 nan 0.000 0.529 40 L N 0.650 121.916 121.223 0.072 0.000 2.376 40 L HA 0.014 4.355 4.340 0.002 0.000 0.219 40 L C 0.911 177.818 176.870 0.061 0.000 1.133 40 L CA 0.768 55.655 54.840 0.077 0.000 0.816 40 L CB -0.564 41.569 42.059 0.124 0.000 0.933 40 L HN 0.665 nan 8.230 nan 0.000 0.449 41 N N -0.725 118.006 118.700 0.052 0.000 2.538 41 N HA 0.276 5.018 4.740 0.002 0.000 0.291 41 N C 0.897 176.426 175.510 0.031 0.000 1.323 41 N CA 0.277 53.351 53.050 0.041 0.000 0.934 41 N CB 0.689 39.200 38.487 0.039 0.000 1.255 41 N HN 0.078 nan 8.380 nan 0.000 0.509 42 G N -0.691 108.126 108.800 0.029 0.000 2.168 42 G HA2 -0.344 3.617 3.960 0.002 0.000 0.263 42 G HA3 -0.344 3.617 3.960 0.002 0.000 0.263 42 G C -0.174 174.739 174.900 0.022 0.000 0.977 42 G CA 0.326 45.440 45.100 0.024 0.000 0.659 42 G HN 0.522 nan 8.290 nan 0.000 0.533 43 E N -1.060 119.155 120.200 0.025 0.000 2.250 43 E HA 0.623 4.974 4.350 0.002 0.000 0.265 43 E C -0.296 176.320 176.600 0.027 0.000 1.033 43 E CA -0.796 55.617 56.400 0.023 0.000 0.888 43 E CB 2.134 31.847 29.700 0.021 0.000 1.151 43 E HN 0.054 nan 8.360 nan 0.000 0.412 44 V N 2.301 122.231 119.914 0.026 0.000 2.513 44 V HA 0.296 4.417 4.120 0.002 0.000 0.299 44 V C -0.527 175.586 176.094 0.033 0.000 1.035 44 V CA -0.603 61.717 62.300 0.034 0.000 0.889 44 V CB 1.820 33.662 31.823 0.032 0.000 0.988 44 V HN 0.356 nan 8.190 nan 0.000 0.440 45 V N 5.009 124.953 119.914 0.050 0.000 2.581 45 V HA 0.544 4.665 4.120 0.002 0.000 0.303 45 V C -0.202 175.918 176.094 0.042 0.000 1.041 45 V CA -0.851 61.472 62.300 0.039 0.000 0.907 45 V CB 1.916 33.769 31.823 0.048 0.000 0.994 45 V HN 0.864 nan 8.190 nan 0.000 0.442 46 K N 2.956 123.340 120.400 -0.027 0.000 2.345 46 K HA 0.475 4.796 4.320 0.002 0.000 0.255 46 K C 0.332 176.805 176.600 -0.210 0.000 0.934 46 K CA -0.702 55.531 56.287 -0.089 0.000 0.801 46 K CB 1.784 34.251 32.500 -0.056 0.000 1.137 46 K HN 0.462 nan 8.250 nan 0.000 0.424 47 L N 3.173 124.136 121.223 -0.434 0.000 2.056 47 L HA -0.105 4.236 4.340 0.002 0.000 0.207 47 L C 1.600 178.318 176.870 -0.253 0.000 1.078 47 L CA 1.884 56.431 54.840 -0.488 0.000 0.749 47 L CB -0.379 41.154 42.059 -0.877 0.000 0.901 47 L HN 0.888 nan 8.230 nan 0.000 0.433 48 S N -0.008 115.575 115.700 -0.196 0.000 2.390 48 S HA -0.284 4.187 4.470 0.002 0.000 0.234 48 S C 1.452 176.002 174.600 -0.083 0.000 1.063 48 S CA 1.816 59.951 58.200 -0.109 0.000 1.108 48 S CB -0.843 62.311 63.200 -0.077 0.000 0.975 48 S HN 0.538 nan 8.310 nan 0.000 0.442 49 D N 0.942 121.293 120.400 -0.082 0.000 2.403 49 D HA 0.034 4.675 4.640 0.002 0.000 0.227 49 D C 1.058 177.322 176.300 -0.061 0.000 0.995 49 D CA 0.497 54.461 54.000 -0.059 0.000 0.928 49 D CB -0.230 40.541 40.800 -0.049 0.000 0.887 49 D HN 0.383 nan 8.370 nan 0.000 0.529 50 L N -0.117 121.058 121.223 -0.081 0.000 2.728 50 L HA 0.117 4.458 4.340 0.002 0.000 0.238 50 L C 0.697 177.527 176.870 -0.067 0.000 1.143 50 L CA -0.240 54.552 54.840 -0.079 0.000 0.937 50 L CB 0.294 42.290 42.059 -0.105 0.000 1.225 50 L HN -0.253 nan 8.230 nan 0.000 0.507 51 K N 0.686 121.054 120.400 -0.053 0.000 2.561 51 K HA 0.078 4.400 4.320 0.002 0.000 0.280 51 K C 1.221 177.798 176.600 -0.038 0.000 0.975 51 K CA 1.045 57.311 56.287 -0.036 0.000 1.024 51 K CB 0.311 32.807 32.500 -0.006 0.000 0.883 51 K HN 0.279 nan 8.250 nan 0.000 0.496 52 G N 1.459 110.226 108.800 -0.055 0.000 2.317 52 G HA2 -0.257 3.704 3.960 0.002 0.000 0.227 52 G HA3 -0.257 3.704 3.960 0.002 0.000 0.227 52 G C -0.189 174.677 174.900 -0.057 0.000 1.042 52 G CA -0.229 44.840 45.100 -0.053 0.000 0.623 52 G HN 0.594 nan 8.290 nan 0.000 0.509 53 Q N 0.393 120.160 119.800 -0.055 0.000 2.226 53 Q HA 0.646 4.988 4.340 0.002 0.000 0.256 53 Q C -0.397 175.574 176.000 -0.048 0.000 0.962 53 Q CA -0.800 54.977 55.803 -0.044 0.000 0.887 53 Q CB 2.885 31.590 28.738 -0.055 0.000 1.282 53 Q HN 0.174 nan 8.270 nan 0.000 0.449 54 V N 2.390 122.303 119.914 -0.002 0.000 2.432 54 V HA 0.187 4.309 4.120 0.002 0.000 0.271 54 V C -0.128 175.922 176.094 -0.074 0.000 1.046 54 V CA -0.259 62.058 62.300 0.029 0.000 0.945 54 V CB 1.088 32.993 31.823 0.137 0.000 0.992 54 V HN 0.479 nan 8.190 nan 0.000 0.471 55 V N 6.712 126.568 119.914 -0.096 0.000 2.604 55 V HA 0.537 4.658 4.120 0.002 0.000 0.305 55 V C -0.195 175.827 176.094 -0.120 0.000 1.043 55 V CA -0.581 61.594 62.300 -0.209 0.000 0.888 55 V CB 2.187 33.933 31.823 -0.129 0.000 0.995 55 V HN 0.630 nan 8.190 nan 0.000 0.429 56 I N 3.929 124.366 120.570 -0.221 0.000 2.378 56 I HA 0.475 4.647 4.170 0.002 0.000 0.291 56 I C -0.879 175.157 176.117 -0.136 0.000 0.992 56 I CA -0.750 60.483 61.300 -0.112 0.000 1.154 56 I CB 2.164 40.085 38.000 -0.132 0.000 1.315 56 I HN 0.306 nan 8.210 nan 0.000 0.448 57 V N 5.683 125.563 119.914 -0.057 0.000 2.326 57 V HA 0.279 4.401 4.120 0.002 0.000 0.281 57 V C -0.277 175.688 176.094 -0.216 0.000 1.015 57 V CA -0.686 61.501 62.300 -0.189 0.000 0.823 57 V CB 1.324 33.020 31.823 -0.213 0.000 1.009 57 V HN 0.753 nan 8.190 nan 0.000 0.436 58 N N 3.981 122.484 118.700 -0.329 0.000 2.372 58 N HA 0.607 5.348 4.740 0.002 0.000 0.291 58 N C -1.313 174.058 175.510 -0.232 0.000 1.024 58 N CA -0.390 52.541 53.050 -0.198 0.000 0.873 58 N CB 1.178 39.518 38.487 -0.246 0.000 1.206 58 N HN 0.351 nan 8.380 nan 0.000 0.486 59 F N 3.747 123.772 119.950 0.125 0.000 2.427 59 F HA 0.565 5.094 4.527 0.003 0.000 0.346 59 F C -0.170 175.727 175.800 0.163 0.000 1.120 59 F CA -0.507 57.555 58.000 0.104 0.000 1.033 59 F CB 0.885 39.913 39.000 0.047 0.000 1.126 59 F HN 0.434 nan 8.300 nan 0.000 0.462 60 W N 1.831 123.127 121.300 -0.007 0.000 3.025 60 W HA 0.881 5.542 4.660 0.001 0.000 0.343 60 W C -2.057 174.283 176.519 -0.298 0.000 1.246 60 W CA -1.843 55.420 57.345 -0.136 0.000 1.178 60 W CB 1.154 30.537 29.460 -0.128 0.000 1.463 60 W HN 0.745 nan 8.180 nan 0.000 0.578 61 A N 0.350 122.794 122.820 -0.627 0.000 2.566 61 A HA 0.586 4.907 4.320 0.002 0.000 0.292 61 A C 0.245 177.222 177.584 -1.011 0.000 1.112 61 A CA -0.044 51.255 52.037 -1.230 0.000 0.707 61 A CB 1.507 19.399 19.000 -1.847 0.000 1.302 61 A HN 0.602 nan 8.150 nan 0.000 0.409 62 T N 0.677 114.562 114.554 -1.114 0.000 2.867 62 T HA -0.065 4.287 4.350 0.002 0.000 0.268 62 T C 0.976 175.343 174.700 -0.555 0.000 1.057 62 T CA 2.003 63.582 62.100 -0.870 0.000 1.136 62 T CB -0.276 68.213 68.868 -0.631 0.000 0.874 62 T HN 0.735 nan 8.240 nan 0.000 0.466 63 W N 0.025 121.194 121.300 -0.218 0.000 3.330 63 W HA 0.508 5.168 4.660 0.001 0.000 0.348 63 W C 0.062 176.550 176.519 -0.052 0.000 1.205 63 W CA -1.144 56.134 57.345 -0.111 0.000 1.841 63 W CB -1.074 28.331 29.460 -0.091 0.000 1.084 63 W HN 0.129 nan 8.180 nan 0.000 0.665 64 C N 4.540 123.743 119.300 -0.163 0.000 2.251 64 C HA 0.365 4.826 4.460 0.002 0.000 0.323 64 C C -0.488 174.536 174.990 0.057 0.000 1.241 64 C CA -2.178 56.836 59.018 -0.006 0.000 1.601 64 C CB 0.667 28.277 27.740 -0.217 0.000 2.251 64 C HN -0.091 nan 8.230 nan 0.000 0.488 65 P HA -0.093 nan 4.420 nan 0.000 0.215 65 P C -1.532 175.835 177.300 0.112 0.000 1.163 65 P CA 2.377 65.550 63.100 0.121 0.000 0.894 65 P CB -0.815 30.955 31.700 0.116 0.000 0.791 66 P HA -0.095 nan 4.420 nan 0.000 0.218 66 P C 1.159 178.519 177.300 0.100 0.000 1.149 66 P CA 1.129 64.283 63.100 0.090 0.000 0.817 66 P CB -0.659 31.091 31.700 0.083 0.000 0.785 67 C N -0.032 119.329 119.300 0.102 0.000 2.386 67 C HA -0.164 4.297 4.460 0.002 0.000 0.279 67 C C 2.641 177.706 174.990 0.125 0.000 1.208 67 C CA 0.919 60.008 59.018 0.119 0.000 1.747 67 C CB -1.744 26.078 27.740 0.136 0.000 2.046 67 C HN 0.258 nan 8.230 nan 0.000 0.453 68 R N 0.730 121.337 120.500 0.178 0.000 2.113 68 R HA -0.197 4.144 4.340 0.002 0.000 0.244 68 R C 2.270 178.682 176.300 0.187 0.000 1.142 68 R CA 1.651 57.929 56.100 0.297 0.000 0.953 68 R CB -0.572 29.953 30.300 0.375 0.000 0.860 68 R HN 0.611 nan 8.270 nan 0.000 0.438 69 E N 1.455 121.737 120.200 0.137 0.000 2.153 69 E HA -0.211 4.140 4.350 0.002 0.000 0.194 69 E C 1.613 178.236 176.600 0.038 0.000 0.988 69 E CA 1.571 58.028 56.400 0.094 0.000 0.811 69 E CB 0.142 29.890 29.700 0.080 0.000 0.746 69 E HN 0.623 nan 8.360 nan 0.000 0.466 70 E N -0.303 119.921 120.200 0.040 0.000 2.442 70 E HA -0.006 4.345 4.350 0.002 0.000 0.195 70 E C 2.190 178.772 176.600 -0.030 0.000 1.030 70 E CA 0.016 56.446 56.400 0.050 0.000 0.869 70 E CB -0.229 29.574 29.700 0.171 0.000 0.857 70 E HN 0.236 nan 8.360 nan 0.000 0.505 71 I N 1.777 122.245 120.570 -0.170 0.000 2.163 71 I HA -0.176 3.995 4.170 0.002 0.000 0.243 71 I C -0.333 175.518 176.117 -0.443 0.000 1.085 71 I CA 1.130 62.205 61.300 -0.374 0.000 1.347 71 I CB -1.175 36.486 38.000 -0.566 0.000 1.044 71 I HN 0.156 nan 8.210 nan 0.000 0.408 72 P HA -0.105 nan 4.420 nan 0.000 0.218 72 P C 0.852 178.055 177.300 -0.161 0.000 1.148 72 P CA 1.008 63.913 63.100 -0.325 0.000 0.822 72 P CB -0.107 31.474 31.700 -0.198 0.000 0.784 77 L N 2.371 123.588 121.223 -0.010 0.000 1.990 77 L HA -0.137 4.204 4.340 0.002 0.000 0.213 77 L C 1.829 178.657 176.870 -0.070 0.000 1.072 77 L CA 2.412 57.241 54.840 -0.018 0.000 0.755 77 L CB -0.473 41.618 42.059 0.055 0.000 0.889 77 L HN 0.170 nan 8.230 nan 0.000 0.432 78 N N -0.183 118.502 118.700 -0.026 0.000 2.149 78 N HA -0.192 4.550 4.740 0.002 0.000 0.188 78 N C 1.769 177.267 175.510 -0.021 0.000 1.019 78 N CA 1.613 54.675 53.050 0.021 0.000 0.857 78 N CB -0.305 38.204 38.487 0.038 0.000 0.997 78 N HN 0.564 nan 8.380 nan 0.000 0.426 79 A N 0.531 123.327 122.820 -0.040 0.000 1.877 79 A HA 0.187 4.508 4.320 0.002 0.000 0.216 79 A C 1.453 179.003 177.584 -0.058 0.000 1.186 79 A CA 1.320 53.332 52.037 -0.041 0.000 0.620 79 A CB -1.291 17.685 19.000 -0.040 0.000 0.822 79 A HN 0.474 nan 8.150 nan 0.000 0.443 83 G N 1.412 110.200 108.800 -0.019 0.000 2.604 83 G HA2 0.030 3.992 3.960 0.002 0.000 0.216 83 G HA3 0.030 3.992 3.960 0.002 0.000 0.216 83 G C 0.856 175.758 174.900 0.004 0.000 1.265 83 G CA 1.387 46.480 45.100 -0.011 0.000 0.804 83 G HN 0.588 nan 8.290 nan 0.000 0.579 84 K N 1.054 121.452 120.400 -0.003 0.000 2.143 84 K HA 0.311 4.632 4.320 0.002 0.000 0.239 84 K C -2.273 174.369 176.600 0.069 0.000 1.048 84 K CA -0.972 55.325 56.287 0.017 0.000 0.867 84 K CB -0.001 32.493 32.500 -0.010 0.000 1.088 84 K HN 0.100 nan 8.250 nan 0.000 0.510 85 P HA 0.153 nan 4.420 nan 0.000 0.241 85 P C -1.454 175.933 177.300 0.145 0.000 1.780 85 P CA -0.029 63.117 63.100 0.076 0.000 1.111 85 P CB -0.328 31.390 31.700 0.031 0.000 1.852 86 F N 2.907 122.839 119.950 -0.031 0.000 2.601 86 F HA 0.679 5.207 4.527 0.002 0.000 0.309 86 F C -1.112 174.670 175.800 -0.030 0.000 1.089 86 F CA -0.864 57.118 58.000 -0.030 0.000 0.940 86 F CB 1.988 40.972 39.000 -0.027 0.000 1.273 86 F HN -0.104 nan 8.300 nan 0.000 0.450 90 C N 2.807 122.035 119.300 -0.120 0.000 2.192 90 C HA 0.362 4.824 4.460 0.002 0.000 0.337 90 C C 1.023 176.102 174.990 0.149 0.000 1.103 90 C CA -0.651 58.324 59.018 -0.072 0.000 1.581 90 C CB -0.127 27.474 27.740 -0.232 0.000 2.070 90 C HN 0.437 nan 8.230 nan 0.000 0.485 91 V N 4.265 124.139 119.914 -0.066 0.000 2.415 91 V HA 0.134 4.255 4.120 0.002 0.000 0.267 91 V C 0.823 176.870 176.094 -0.079 0.000 1.042 91 V CA 0.482 62.697 62.300 -0.141 0.000 1.000 91 V CB 0.857 32.371 31.823 -0.516 0.000 1.015 91 V HN 0.902 nan 8.190 nan 0.000 0.478 92 S N 5.635 121.207 115.700 -0.214 0.000 2.528 92 S HA 0.335 4.807 4.470 0.002 0.000 0.277 92 S C 0.878 175.204 174.600 -0.458 0.000 1.297 92 S CA -0.654 57.073 58.200 -0.788 0.000 1.052 92 S CB 0.498 63.244 63.200 -0.757 0.000 0.917 92 S HN 0.707 nan 8.310 nan 0.000 0.492 93 I N 0.705 120.990 120.570 -0.476 0.000 3.956 93 I HA 0.397 4.568 4.170 0.002 0.000 0.333 93 I C -0.303 175.707 176.117 -0.178 0.000 1.302 93 I CA -0.565 60.598 61.300 -0.230 0.000 1.122 93 I CB -0.280 37.659 38.000 -0.102 0.000 1.013 93 I HN 0.375 nan 8.210 nan 0.000 0.405 94 D N 3.022 123.236 120.400 -0.309 0.000 2.586 94 D HA -0.085 4.556 4.640 0.002 0.000 0.234 94 D C 1.215 177.483 176.300 -0.053 0.000 1.132 94 D CA 0.600 54.514 54.000 -0.143 0.000 0.860 94 D CB 0.954 41.596 40.800 -0.263 0.000 1.159 94 D HN 0.263 nan 8.370 nan 0.000 0.490 95 E N 1.600 121.817 120.200 0.029 0.000 2.114 95 E HA -0.162 4.190 4.350 0.002 0.000 0.199 95 E C 2.151 178.741 176.600 -0.017 0.000 1.008 95 E CA 1.631 58.032 56.400 0.003 0.000 0.810 95 E CB -0.204 29.501 29.700 0.009 0.000 0.739 95 E HN 0.636 nan 8.360 nan 0.000 0.456 96 G N -1.186 107.605 108.800 -0.016 0.000 2.776 96 G HA2 0.145 4.106 3.960 0.002 0.000 0.209 96 G HA3 0.145 4.106 3.960 0.002 0.000 0.209 96 G C 1.027 175.903 174.900 -0.039 0.000 1.145 96 G CA 0.578 45.664 45.100 -0.022 0.000 0.791 96 G HN 0.600 nan 8.290 nan 0.000 0.530 97 G N 0.892 109.652 108.800 -0.066 0.000 2.651 97 G HA2 -0.467 3.494 3.960 0.002 0.000 0.315 97 G HA3 -0.467 3.494 3.960 0.002 0.000 0.315 97 G C 1.341 176.203 174.900 -0.063 0.000 1.258 97 G CA 1.059 46.116 45.100 -0.072 0.000 1.002 97 G HN 0.571 nan 8.290 nan 0.000 0.551 98 K N 0.048 120.429 120.400 -0.032 0.000 2.057 98 K HA 0.083 4.404 4.320 0.002 0.000 0.206 98 K C 2.771 179.368 176.600 -0.005 0.000 1.050 98 K CA 2.065 58.346 56.287 -0.011 0.000 0.935 98 K CB -0.352 32.153 32.500 0.008 0.000 0.715 98 K HN 0.371 nan 8.250 nan 0.000 0.439 99 V N 1.650 121.562 119.914 -0.003 0.000 2.295 99 V HA -0.249 3.872 4.120 0.002 0.000 0.246 99 V C 2.560 178.656 176.094 0.003 0.000 1.049 99 V CA 2.037 64.341 62.300 0.007 0.000 1.024 99 V CB -0.765 31.062 31.823 0.008 0.000 0.648 99 V HN 0.500 nan 8.190 nan 0.000 0.447 100 A N -0.323 122.487 122.820 -0.018 0.000 1.898 100 A HA -0.144 4.177 4.320 0.002 0.000 0.216 100 A C 2.383 179.951 177.584 -0.027 0.000 1.181 100 A CA 1.995 54.020 52.037 -0.019 0.000 0.620 100 A CB -0.672 18.301 19.000 -0.045 0.000 0.819 100 A HN 0.331 nan 8.150 nan 0.000 0.442 101 V N 0.427 120.288 119.914 -0.088 0.000 2.343 101 V HA -0.214 3.908 4.120 0.002 0.000 0.247 101 V C 2.563 178.567 176.094 -0.149 0.000 1.051 101 V CA 2.076 64.284 62.300 -0.153 0.000 1.036 101 V CB -0.720 30.992 31.823 -0.184 0.000 0.654 101 V HN 0.531 nan 8.190 nan 0.000 0.451 102 E N 0.272 120.461 120.200 -0.018 0.000 2.031 102 E HA -0.238 4.113 4.350 0.002 0.000 0.193 102 E C 2.177 178.828 176.600 0.085 0.000 0.994 102 E CA 1.457 57.900 56.400 0.072 0.000 0.800 102 E CB -0.335 29.410 29.700 0.075 0.000 0.752 102 E HN 0.712 nan 8.360 nan 0.000 0.447 103 E N 0.285 120.526 120.200 0.067 0.000 2.086 103 E HA -0.218 4.133 4.350 0.002 0.000 0.200 103 E C 1.958 178.624 176.600 0.110 0.000 1.012 103 E CA 1.281 57.727 56.400 0.078 0.000 0.812 103 E CB -0.373 29.370 29.700 0.071 0.000 0.743 103 E HN 0.156 nan 8.360 nan 0.000 0.453 104 F N 0.755 120.687 119.950 -0.030 0.000 2.134 104 F HA -0.207 4.321 4.527 0.003 0.000 0.299 104 F C 1.870 177.734 175.800 0.105 0.000 1.097 104 F CA 1.266 59.262 58.000 -0.006 0.000 1.264 104 F CB -0.163 38.806 39.000 -0.052 0.000 1.001 104 F HN -0.082 nan 8.300 nan 0.000 0.479 105 F N 0.638 120.524 119.950 -0.107 0.000 2.186 105 F HA -0.034 4.494 4.527 0.002 0.000 0.299 105 F C 2.659 178.337 175.800 -0.202 0.000 1.090 105 F CA 1.232 59.115 58.000 -0.195 0.000 1.307 105 F CB -1.365 37.643 39.000 0.013 0.000 1.019 105 F HN -0.087 nan 8.300 nan 0.000 0.489 106 R N 0.214 120.768 120.500 0.091 0.000 2.091 106 R HA -0.186 4.155 4.340 0.002 0.000 0.238 106 R C 2.117 178.377 176.300 -0.067 0.000 1.136 106 R CA 1.588 57.697 56.100 0.016 0.000 0.959 106 R CB -0.147 30.172 30.300 0.032 0.000 0.856 106 R HN 0.047 nan 8.270 nan 0.000 0.437 107 K N -1.182 119.152 120.400 -0.110 0.000 2.155 107 K HA -0.046 4.275 4.320 0.002 0.000 0.203 107 K C 1.821 178.267 176.600 -0.257 0.000 1.052 107 K CA 1.753 57.956 56.287 -0.141 0.000 0.948 107 K CB 0.244 32.686 32.500 -0.096 0.000 0.728 107 K HN 0.343 nan 8.250 nan 0.000 0.448 108 T N -4.359 109.918 114.554 -0.461 0.000 3.015 108 T HA 0.191 4.543 4.350 0.002 0.000 0.250 108 T C 1.380 175.706 174.700 -0.624 0.000 1.057 108 T CA 0.253 61.911 62.100 -0.736 0.000 1.066 108 T CB 0.430 68.430 68.868 -1.447 0.000 0.959 108 T HN 0.205 nan 8.240 nan 0.000 0.488 109 G N 1.376 109.960 108.800 -0.359 0.000 2.176 109 G HA2 -0.220 3.741 3.960 0.002 0.000 0.252 109 G HA3 -0.220 3.741 3.960 0.002 0.000 0.252 109 G C -0.023 174.825 174.900 -0.088 0.000 1.024 109 G CA -0.110 44.877 45.100 -0.188 0.000 0.755 109 G HN 0.621 nan 8.290 nan 0.000 0.507 110 F N -0.679 119.135 119.950 -0.226 0.000 2.380 110 F HA 0.709 5.237 4.527 0.002 0.000 0.321 110 F C 0.922 176.250 175.800 -0.788 0.000 1.103 110 F CA -0.268 57.526 58.000 -0.343 0.000 1.067 110 F CB 2.190 41.074 39.000 -0.193 0.000 1.265 110 F HN 0.098 nan 8.300 nan 0.000 0.517 111 T N 2.851 117.041 114.554 -0.607 0.000 3.097 111 T HA 0.592 4.943 4.350 0.002 0.000 0.332 111 T C -1.459 172.887 174.700 -0.591 0.000 1.269 111 T CA -0.511 61.032 62.100 -0.928 0.000 1.076 111 T CB 0.904 69.488 68.868 -0.474 0.000 1.209 111 T HN 0.461 nan 8.240 nan 0.000 0.474 112 L N 4.929 125.847 121.223 -0.508 0.000 2.466 112 L HA 0.556 4.897 4.340 0.002 0.000 0.258 112 L C -2.240 174.626 176.870 -0.006 0.000 0.973 112 L CA -2.273 52.466 54.840 -0.170 0.000 0.826 112 L CB 2.957 44.937 42.059 -0.132 0.000 1.372 112 L HN 0.492 nan 8.230 nan 0.000 0.409 113 P HA 0.141 nan 4.420 nan 0.000 0.268 113 P C -0.612 176.710 177.300 0.036 0.000 1.485 113 P CA -0.008 63.096 63.100 0.005 0.000 1.102 113 P CB 0.514 32.194 31.700 -0.034 0.000 1.501 114 V N 4.739 124.724 119.914 0.119 0.000 2.834 114 V HA 0.470 4.591 4.120 0.002 0.000 0.313 114 V C 0.608 176.765 176.094 0.105 0.000 1.060 114 V CA -0.726 61.681 62.300 0.179 0.000 0.989 114 V CB 1.905 33.924 31.823 0.326 0.000 1.041 114 V HN 0.343 nan 8.190 nan 0.000 0.459 115 L N 3.273 124.541 121.223 0.075 0.000 2.393 115 L HA 0.605 4.946 4.340 0.002 0.000 0.260 115 L C -1.260 175.596 176.870 -0.024 0.000 1.002 115 L CA -0.662 54.184 54.840 0.011 0.000 0.818 115 L CB 2.345 44.380 42.059 -0.040 0.000 1.369 115 L HN 0.389 nan 8.230 nan 0.000 0.412 116 L N 1.285 122.484 121.223 -0.041 0.000 2.307 116 L HA 0.432 4.773 4.340 0.002 0.000 0.284 116 L C -0.674 176.145 176.870 -0.086 0.000 1.023 116 L CA -0.121 54.679 54.840 -0.067 0.000 0.810 116 L CB 1.544 43.578 42.059 -0.042 0.000 1.231 116 L HN 0.496 nan 8.230 nan 0.000 0.423 117 D N 1.556 121.893 120.400 -0.104 0.000 2.952 117 D HA 0.308 4.949 4.640 0.002 0.000 0.373 117 D C 1.104 177.363 176.300 -0.068 0.000 1.360 117 D CA 0.007 53.958 54.000 -0.082 0.000 0.788 117 D CB 1.012 41.767 40.800 -0.076 0.000 1.192 117 D HN 0.524 nan 8.370 nan 0.000 0.462 118 A N 0.746 123.526 122.820 -0.067 0.000 1.958 118 A HA -0.238 4.083 4.320 0.002 0.000 0.221 118 A C 1.721 179.286 177.584 -0.031 0.000 1.178 118 A CA 2.120 54.125 52.037 -0.053 0.000 0.642 118 A CB -0.342 18.631 19.000 -0.044 0.000 0.816 118 A HN 0.473 nan 8.150 nan 0.000 0.453 119 D N -2.071 118.313 120.400 -0.026 0.000 2.349 119 D HA -0.027 4.614 4.640 0.002 0.000 0.224 119 D C 0.644 176.935 176.300 -0.015 0.000 1.029 119 D CA 0.677 54.667 54.000 -0.016 0.000 0.879 119 D CB -0.076 40.717 40.800 -0.011 0.000 0.906 119 D HN 0.380 nan 8.370 nan 0.000 0.528 120 K N -1.227 119.161 120.400 -0.020 0.000 3.529 120 K HA -0.293 4.029 4.320 0.002 0.000 0.313 120 K C 1.486 178.075 176.600 -0.019 0.000 1.316 120 K CA 1.055 57.329 56.287 -0.021 0.000 0.988 120 K CB -2.441 30.049 32.500 -0.017 0.000 1.252 120 K HN 0.334 nan 8.250 nan 0.000 0.438 121 R N 1.557 122.052 120.500 -0.008 0.000 2.103 121 R HA -0.086 4.255 4.340 0.002 0.000 0.242 121 R C 2.132 178.446 176.300 0.023 0.000 1.142 121 R CA 2.070 58.173 56.100 0.006 0.000 0.960 121 R CB -1.060 29.247 30.300 0.012 0.000 0.858 121 R HN 0.281 nan 8.270 nan 0.000 0.439 122 V N 0.167 120.094 119.914 0.022 0.000 2.591 122 V HA 0.137 4.258 4.120 0.002 0.000 0.249 122 V C 2.837 178.981 176.094 0.084 0.000 1.053 122 V CA 1.606 63.947 62.300 0.070 0.000 1.068 122 V CB -1.047 30.736 31.823 -0.067 0.000 0.689 122 V HN 0.726 nan 8.190 nan 0.000 0.462 123 G N 0.489 109.258 108.800 -0.052 0.000 2.459 123 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 123 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 123 G C 1.633 176.424 174.900 -0.182 0.000 1.183 123 G CA 1.076 45.972 45.100 -0.340 0.000 0.776 123 G HN 0.473 nan 8.290 nan 0.000 0.552 124 K N -0.466 119.889 120.400 -0.075 0.000 2.063 124 K HA -0.018 4.303 4.320 0.002 0.000 0.208 124 K C 2.351 178.936 176.600 -0.025 0.000 1.048 124 K CA 0.817 57.077 56.287 -0.045 0.000 0.928 124 K CB -0.366 32.120 32.500 -0.023 0.000 0.713 124 K HN 0.164 nan 8.250 nan 0.000 0.442 125 L N 0.158 121.390 121.223 0.016 0.000 2.081 125 L HA -0.198 4.143 4.340 0.002 0.000 0.212 125 L C 1.703 178.531 176.870 -0.069 0.000 1.080 125 L CA 1.774 56.627 54.840 0.021 0.000 0.754 125 L CB -0.532 41.600 42.059 0.122 0.000 0.893 125 L HN 0.201 nan 8.230 nan 0.000 0.433 126 Y N -0.283 119.924 120.300 -0.155 0.000 2.529 126 Y HA 0.266 4.817 4.550 0.002 0.000 0.290 126 Y C 1.787 177.609 175.900 -0.131 0.000 1.177 126 Y CA 0.359 58.314 58.100 -0.242 0.000 1.305 126 Y CB -0.371 37.822 38.460 -0.445 0.000 1.047 126 Y HN 0.278 nan 8.280 nan 0.000 0.522 127 G N 1.409 110.192 108.800 -0.027 0.000 2.273 127 G HA2 -0.315 3.647 3.960 0.002 0.000 0.280 127 G HA3 -0.315 3.647 3.960 0.002 0.000 0.280 127 G C 0.272 175.191 174.900 0.031 0.000 1.047 127 G CA 0.419 45.522 45.100 0.004 0.000 0.869 127 G HN 0.443 nan 8.290 nan 0.000 0.502 128 T N -3.117 111.413 114.554 -0.040 0.000 2.913 128 T HA 0.564 4.915 4.350 0.002 0.000 0.297 128 T C 1.229 175.922 174.700 -0.011 0.000 1.029 128 T CA 0.570 62.651 62.100 -0.032 0.000 1.104 128 T CB 1.893 70.644 68.868 -0.195 0.000 0.964 128 T HN 0.109 nan 8.240 nan 0.000 0.532 129 T N 1.649 116.217 114.554 0.024 0.000 3.037 129 T HA 0.494 4.845 4.350 0.002 0.000 0.251 129 T C 0.869 175.594 174.700 0.041 0.000 1.079 129 T CA 0.606 62.724 62.100 0.030 0.000 1.067 129 T CB -0.286 68.605 68.868 0.038 0.000 0.948 129 T HN 1.129 nan 8.240 nan 0.000 0.496 130 G N 0.465 109.297 108.800 0.052 0.000 2.323 130 G HA2 0.424 4.385 3.960 0.002 0.000 0.291 130 G HA3 0.424 4.385 3.960 0.002 0.000 0.291 130 G C -1.922 173.034 174.900 0.093 0.000 1.278 130 G CA -0.152 45.002 45.100 0.090 0.000 0.860 130 G HN 0.562 nan 8.290 nan 0.000 0.504 131 V N -2.613 117.367 119.914 0.110 0.000 2.971 131 V HA 0.893 5.014 4.120 0.002 0.000 0.309 131 V C -2.823 173.331 176.094 0.100 0.000 1.130 131 V CA -2.190 60.170 62.300 0.101 0.000 0.964 131 V CB 1.938 33.774 31.823 0.023 0.000 1.029 131 V HN 0.751 nan 8.190 nan 0.000 0.427 132 P HA 0.515 nan 4.420 nan 0.000 0.280 132 P C -0.921 176.486 177.300 0.178 0.000 1.244 132 P CA 0.024 63.229 63.100 0.174 0.000 0.784 132 P CB 0.636 32.445 31.700 0.182 0.000 0.913 133 E N 0.946 121.291 120.200 0.241 0.000 2.210 133 E HA 0.478 4.829 4.350 0.002 0.000 0.266 133 E C -0.780 175.996 176.600 0.293 0.000 0.883 133 E CA -0.740 55.791 56.400 0.218 0.000 0.761 133 E CB 1.785 31.604 29.700 0.199 0.000 1.156 133 E HN 0.236 nan 8.360 nan 0.000 0.412 134 T N 2.682 117.302 114.554 0.109 0.000 2.812 134 T HA 0.450 4.801 4.350 0.002 0.000 0.282 134 T C -1.014 173.663 174.700 -0.039 0.000 0.990 134 T CA -0.576 61.585 62.100 0.102 0.000 0.960 134 T CB 0.244 69.138 68.868 0.045 0.000 0.948 134 T HN 0.202 nan 8.240 nan 0.000 0.438 135 F N 1.973 122.014 119.950 0.152 0.000 2.436 135 F HA 0.546 5.074 4.527 0.002 0.000 0.340 135 F C 0.099 175.982 175.800 0.140 0.000 1.113 135 F CA -1.150 56.969 58.000 0.198 0.000 1.022 135 F CB 1.320 40.505 39.000 0.308 0.000 1.128 135 F HN 0.168 nan 8.300 nan 0.000 0.466 136 V N 5.434 125.538 119.914 0.316 0.000 2.350 136 V HA 0.415 4.536 4.120 0.002 0.000 0.276 136 V C 0.035 176.289 176.094 0.267 0.000 1.028 136 V CA -0.593 61.871 62.300 0.273 0.000 0.860 136 V CB 1.101 33.121 31.823 0.328 0.000 0.990 136 V HN 0.555 nan 8.190 nan 0.000 0.453 137 I N 4.708 125.398 120.570 0.199 0.000 2.433 137 I HA 0.410 4.581 4.170 0.002 0.000 0.292 137 I C -0.073 176.100 176.117 0.092 0.000 1.001 137 I CA -0.667 60.725 61.300 0.154 0.000 1.119 137 I CB 2.078 40.152 38.000 0.124 0.000 1.289 137 I HN 0.722 nan 8.210 nan 0.000 0.438 138 D N 5.379 125.825 120.400 0.076 0.000 2.433 138 D HA 0.144 4.785 4.640 0.002 0.000 0.255 138 D C 1.008 177.266 176.300 -0.070 0.000 1.226 138 D CA -0.511 53.493 54.000 0.007 0.000 1.015 138 D CB 0.606 41.416 40.800 0.016 0.000 1.091 138 D HN 0.511 nan 8.370 nan 0.000 0.527 139 R N -0.879 119.506 120.500 -0.191 0.000 2.241 139 R HA -0.117 4.224 4.340 0.002 0.000 0.224 139 R C 0.868 177.002 176.300 -0.278 0.000 1.101 139 R CA 1.183 57.126 56.100 -0.263 0.000 0.995 139 R CB -0.943 29.156 30.300 -0.334 0.000 0.870 139 R HN 0.579 nan 8.270 nan 0.000 0.463 140 H N -0.231 118.845 119.070 0.010 0.000 2.529 140 H HA 0.264 4.821 4.556 0.002 0.000 0.277 140 H C 0.891 176.222 175.328 0.005 0.000 1.004 140 H CA 0.144 56.195 56.048 0.006 0.000 1.167 140 H CB 0.975 30.743 29.762 0.010 0.000 1.445 140 H HN 0.495 nan 8.280 nan 0.000 0.554 141 G N 0.748 109.589 108.800 0.067 0.000 2.132 141 G HA2 -0.270 3.692 3.960 0.002 0.000 0.234 141 G HA3 -0.270 3.692 3.960 0.002 0.000 0.234 141 G C -0.144 174.798 174.900 0.071 0.000 0.989 141 G CA 0.161 45.289 45.100 0.046 0.000 0.676 141 G HN 0.237 nan 8.290 nan 0.000 0.522 142 V N 1.883 121.856 119.914 0.097 0.000 2.427 142 V HA 0.497 4.618 4.120 0.002 0.000 0.286 142 V C 1.094 177.270 176.094 0.135 0.000 1.034 142 V CA -0.822 61.544 62.300 0.111 0.000 0.893 142 V CB 1.595 33.492 31.823 0.124 0.000 0.982 142 V HN 0.316 nan 8.190 nan 0.000 0.452 143 I N 5.153 125.815 120.570 0.154 0.000 2.529 143 I HA 0.076 4.247 4.170 0.002 0.000 0.284 143 I C 0.562 176.800 176.117 0.202 0.000 1.082 143 I CA 0.046 61.477 61.300 0.218 0.000 1.406 143 I CB 0.955 39.121 38.000 0.277 0.000 1.405 143 I HN 0.498 nan 8.210 nan 0.000 0.548 144 L N 4.461 125.819 121.223 0.225 0.000 2.685 144 L HA 0.252 4.594 4.340 0.002 0.000 0.235 144 L C 0.125 177.107 176.870 0.187 0.000 1.070 144 L CA 0.847 55.816 54.840 0.215 0.000 0.888 144 L CB 0.229 42.451 42.059 0.271 0.000 1.203 144 L HN 0.413 nan 8.230 nan 0.000 0.499 145 K N -0.203 120.303 120.400 0.177 0.000 2.561 145 K HA 0.395 4.716 4.320 0.002 0.000 0.254 145 K C -1.023 175.610 176.600 0.055 0.000 0.942 145 K CA -0.824 55.514 56.287 0.086 0.000 0.818 145 K CB 2.605 35.131 32.500 0.043 0.000 1.306 145 K HN 0.069 nan 8.250 nan 0.000 0.435 146 K N 2.041 122.412 120.400 -0.048 0.000 2.244 146 K HA 0.682 5.003 4.320 0.002 0.000 0.260 146 K C -1.149 175.358 176.600 -0.154 0.000 0.951 146 K CA -0.607 55.525 56.287 -0.259 0.000 0.826 146 K CB 1.684 33.978 32.500 -0.345 0.000 1.108 146 K HN 0.368 nan 8.250 nan 0.000 0.433 147 V N 4.678 124.518 119.914 -0.123 0.000 2.540 147 V HA 0.356 4.477 4.120 0.002 0.000 0.302 147 V C -0.620 175.482 176.094 0.012 0.000 1.035 147 V CA -0.899 61.399 62.300 -0.003 0.000 0.873 147 V CB 1.783 33.698 31.823 0.152 0.000 0.992 147 V HN 0.624 nan 8.190 nan 0.000 0.428 148 V N 1.877 121.795 119.914 0.006 0.000 2.459 148 V HA 1.072 5.194 4.120 0.002 0.000 0.295 148 V C 0.308 176.431 176.094 0.049 0.000 1.029 148 V CA 0.100 62.419 62.300 0.032 0.000 0.874 148 V CB 0.609 32.440 31.823 0.013 0.000 0.985 148 V HN 1.750 nan 8.190 nan 0.000 0.438 149 G N 2.718 111.569 108.800 0.085 0.000 2.746 149 G HA2 0.359 4.320 3.960 0.002 0.000 0.685 149 G HA3 0.359 4.320 3.960 0.002 0.000 0.685 149 G C 0.181 175.138 174.900 0.095 0.000 1.350 149 G CA -0.041 45.106 45.100 0.078 0.000 0.837 149 G HN 2.253 nan 8.290 nan 0.000 0.564 153 W N 1.871 123.071 121.300 -0.167 0.000 3.003 153 W HA 0.187 4.848 4.660 0.002 0.000 0.257 153 W C 1.232 177.722 176.519 -0.049 0.000 1.308 153 W CA 0.038 57.333 57.345 -0.083 0.000 1.529 153 W CB 0.709 30.131 29.460 -0.063 0.000 1.115 153 W HN 0.504 nan 8.180 nan 0.000 0.659 154 D N -1.495 118.967 120.400 0.104 0.000 2.388 154 D HA 0.011 4.653 4.640 0.002 0.000 0.221 154 D C 0.021 176.402 176.300 0.134 0.000 1.133 154 D CA 0.056 54.114 54.000 0.096 0.000 0.831 154 D CB -0.210 40.625 40.800 0.058 0.000 0.962 154 D HN 0.085 nan 8.370 nan 0.000 0.502 155 H N -0.136 118.931 119.070 -0.004 0.000 2.815 155 H HA 0.038 4.595 4.556 0.002 0.000 0.350 155 H C -1.289 174.032 175.328 -0.012 0.000 1.080 155 H CA -1.574 54.457 56.048 -0.027 0.000 1.433 155 H CB 1.370 31.093 29.762 -0.066 0.000 1.432 155 H HN 0.029 nan 8.280 nan 0.000 0.592 156 P HA -0.238 nan 4.420 nan 0.000 0.218 156 P C 1.339 178.657 177.300 0.029 0.000 1.152 156 P CA 1.274 64.377 63.100 0.006 0.000 0.857 156 P CB 0.218 31.886 31.700 -0.054 0.000 0.787 157 E N -1.012 119.206 120.200 0.031 0.000 2.077 157 E HA -0.106 4.245 4.350 0.002 0.000 0.193 157 E C 2.192 178.849 176.600 0.095 0.000 0.989 157 E CA 1.165 57.591 56.400 0.045 0.000 0.800 157 E CB -1.512 28.197 29.700 0.015 0.000 0.746 157 E HN 0.152 nan 8.360 nan 0.000 0.452 158 V N 1.016 120.993 119.914 0.105 0.000 2.255 158 V HA -0.188 3.933 4.120 0.002 0.000 0.243 158 V C 2.348 178.554 176.094 0.186 0.000 1.038 158 V CA 1.536 63.935 62.300 0.165 0.000 1.008 158 V CB -0.485 31.428 31.823 0.150 0.000 0.645 158 V HN 0.385 nan 8.190 nan 0.000 0.449 159 I N 0.835 121.473 120.570 0.113 0.000 2.143 159 I HA -0.341 3.830 4.170 0.002 0.000 0.245 159 I C 2.736 178.882 176.117 0.048 0.000 1.068 159 I CA 2.283 63.614 61.300 0.050 0.000 1.326 159 I CB -1.698 36.312 38.000 0.016 0.000 1.028 159 I HN 0.353 nan 8.210 nan 0.000 0.412 160 A N 0.572 123.433 122.820 0.068 0.000 1.908 160 A HA -0.279 4.042 4.320 0.002 0.000 0.218 160 A C 2.304 179.943 177.584 0.092 0.000 1.181 160 A CA 1.798 53.872 52.037 0.062 0.000 0.627 160 A CB -1.137 17.901 19.000 0.064 0.000 0.818 160 A HN 0.429 nan 8.150 nan 0.000 0.445 161 F N 0.334 120.299 119.950 0.025 0.000 2.234 161 F HA -0.058 4.471 4.527 0.003 0.000 0.299 161 F C 1.816 177.646 175.800 0.049 0.000 1.087 161 F CA 1.418 59.442 58.000 0.040 0.000 1.340 161 F CB -0.110 38.922 39.000 0.055 0.000 1.031 161 F HN 0.136 nan 8.300 nan 0.000 0.500 162 L N -0.313 120.899 121.223 -0.019 0.000 2.049 162 L HA -0.175 4.166 4.340 0.002 0.000 0.203 162 L C 2.345 179.130 176.870 -0.143 0.000 1.074 162 L CA 0.894 55.674 54.840 -0.100 0.000 0.749 162 L CB -1.000 41.080 42.059 0.034 0.000 0.907 162 L HN 0.070 nan 8.230 nan 0.000 0.439 163 N N 0.681 119.322 118.700 -0.098 0.000 2.036 163 N HA -0.279 4.463 4.740 0.002 0.000 0.199 163 N C 1.654 177.103 175.510 -0.103 0.000 1.036 163 N CA 1.708 54.706 53.050 -0.087 0.000 0.870 163 N CB -0.794 37.656 38.487 -0.062 0.000 1.055 163 N HN 0.342 nan 8.380 nan 0.000 0.436 164 N N 1.352 119.978 118.700 -0.123 0.000 2.021 164 N HA -0.206 4.535 4.740 0.002 0.000 0.198 164 N C 1.324 176.732 175.510 -0.170 0.000 1.041 164 N CA 1.351 54.322 53.050 -0.131 0.000 0.862 164 N CB -0.180 38.228 38.487 -0.132 0.000 1.048 164 N HN 0.176 nan 8.380 nan 0.000 0.427 165 E N 0.867 120.890 120.200 -0.294 0.000 2.065 165 E HA -0.144 4.207 4.350 0.002 0.000 0.201 165 E C 1.078 177.597 176.600 -0.134 0.000 1.016 165 E CA 0.486 56.733 56.400 -0.255 0.000 0.818 165 E CB -0.619 28.863 29.700 -0.364 0.000 0.749 165 E HN 0.432 nan 8.360 nan 0.000 0.453 166 L N 0.000 121.163 121.223 -0.100 0.000 2.949 166 L HA 0.000 4.341 4.340 0.002 0.000 0.249 166 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 166 L CB 0.000 42.038 42.059 -0.034 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502