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_B DATA FIRST_RESID 27 DATA SEQUENCE LEENPAPDFT LNTLNGEVVK LSDLKGQVVI VNFWATWCPP CREEIPSXXR DATA SEQUENCE LNAAXAGKPF RXLCVSIDEG GKVAVEEFFR KTGFTLPVLL DADKRVGKLY DATA SEQUENCE GTTGVPETFV IDRHGVILKK VVGAXEWDHP EVIAFLNNEL S 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 27 L HA 0.000 nan 4.340 nan 0.000 0.249 27 L C 0.000 176.945 176.870 0.126 0.000 1.165 27 L CA 0.000 54.904 54.840 0.106 0.000 0.813 27 L CB 0.000 42.090 42.059 0.052 0.000 0.961 28 E N 1.915 122.195 120.200 0.133 0.000 2.373 28 E HA 0.491 4.880 4.350 0.066 0.000 0.263 28 E C -0.361 176.297 176.600 0.097 0.000 1.073 28 E CA 0.274 56.753 56.400 0.132 0.000 0.894 28 E CB 0.307 30.074 29.700 0.111 0.000 1.008 28 E HN 0.431 nan 8.360 nan 0.000 0.420 29 E N 0.776 121.038 120.200 0.104 0.000 2.586 29 E HA -0.237 4.153 4.350 0.066 0.000 0.259 29 E C -0.820 175.819 176.600 0.065 0.000 1.107 29 E CA 0.676 57.125 56.400 0.083 0.000 0.754 29 E CB -1.461 28.280 29.700 0.069 0.000 1.335 29 E HN 0.422 nan 8.360 nan 0.000 0.411 30 N N -0.560 118.181 118.700 0.068 0.000 2.405 30 N HA 0.325 5.104 4.740 0.066 0.000 0.274 30 N C -2.877 172.661 175.510 0.047 0.000 1.170 30 N CA -1.677 51.401 53.050 0.046 0.000 0.848 30 N CB 2.043 40.549 38.487 0.031 0.000 1.629 30 N HN -0.290 nan 8.380 nan 0.000 0.481 31 P HA 0.079 nan 4.420 nan 0.000 0.264 31 P C -0.701 176.611 177.300 0.019 0.000 1.193 31 P CA -0.061 63.061 63.100 0.037 0.000 0.763 31 P CB 0.221 31.938 31.700 0.027 0.000 0.810 32 A N 6.170 129.018 122.820 0.047 0.000 2.520 32 A HA 0.297 4.657 4.320 0.066 0.000 0.245 32 A C -1.907 175.695 177.584 0.029 0.000 1.072 32 A CA -0.825 51.237 52.037 0.042 0.000 0.761 32 A CB -1.147 17.957 19.000 0.175 0.000 1.004 32 A HN 0.400 nan 8.150 nan 0.000 0.499 33 P HA 0.167 nan 4.420 nan 0.000 0.271 33 P C -0.507 176.944 177.300 0.252 0.000 1.216 33 P CA -0.169 62.929 63.100 -0.003 0.000 0.776 33 P CB 0.567 32.168 31.700 -0.166 0.000 0.881 34 D N 1.902 122.410 120.400 0.181 0.000 2.341 34 D HA 0.435 5.115 4.640 0.066 0.000 0.245 34 D C -0.707 175.773 176.300 0.300 0.000 1.106 34 D CA 0.167 54.260 54.000 0.155 0.000 0.905 34 D CB 0.122 40.947 40.800 0.042 0.000 1.202 34 D HN 0.257 nan 8.370 nan 0.000 0.426 35 F N -1.400 118.579 119.950 0.049 0.000 2.693 35 F HA 0.527 5.092 4.527 0.063 0.000 0.309 35 F C -1.209 174.594 175.800 0.004 0.000 1.129 35 F CA -0.928 57.092 58.000 0.034 0.000 0.948 35 F CB 1.281 40.312 39.000 0.052 0.000 1.315 35 F HN 0.026 nan 8.300 nan 0.000 0.447 36 T N 3.460 118.107 114.554 0.155 0.000 2.812 36 T HA 0.761 5.151 4.350 0.066 0.000 0.282 36 T C -0.991 173.805 174.700 0.159 0.000 0.990 36 T CA -0.493 61.641 62.100 0.057 0.000 0.960 36 T CB 1.161 70.046 68.868 0.027 0.000 0.948 36 T HN 0.623 nan 8.240 nan 0.000 0.438 37 L N 3.097 124.400 121.223 0.134 0.000 2.445 37 L HA 0.494 4.873 4.340 0.066 0.000 0.262 37 L C 0.242 177.154 176.870 0.070 0.000 0.974 37 L CA -1.100 53.820 54.840 0.133 0.000 0.822 37 L CB 2.166 44.346 42.059 0.201 0.000 1.339 37 L HN 0.515 nan 8.230 nan 0.000 0.409 38 N N 0.512 119.243 118.700 0.052 0.000 2.453 38 N HA 0.198 4.978 4.740 0.066 0.000 0.253 38 N C -0.524 175.010 175.510 0.041 0.000 1.252 38 N CA 0.140 53.212 53.050 0.036 0.000 0.917 38 N CB 1.111 39.615 38.487 0.028 0.000 1.117 38 N HN 0.585 nan 8.380 nan 0.000 0.442 39 T N 0.367 114.943 114.554 0.037 0.000 2.880 39 T HA 0.240 4.629 4.350 0.066 0.000 0.279 39 T C 1.943 176.673 174.700 0.049 0.000 0.990 39 T CA -0.785 61.343 62.100 0.047 0.000 0.938 39 T CB 0.766 69.659 68.868 0.042 0.000 1.206 39 T HN 0.296 nan 8.240 nan 0.000 0.573 40 L N 0.590 121.854 121.223 0.067 0.000 2.083 40 L HA -0.088 4.292 4.340 0.066 0.000 0.209 40 L C 1.267 178.171 176.870 0.056 0.000 1.083 40 L CA 1.412 56.293 54.840 0.068 0.000 0.752 40 L CB -0.590 41.534 42.059 0.109 0.000 0.899 40 L HN 0.714 nan 8.230 nan 0.000 0.433 41 N N -0.435 118.297 118.700 0.053 0.000 2.378 41 N HA 0.220 5.000 4.740 0.066 0.000 0.243 41 N C 0.916 176.444 175.510 0.030 0.000 1.137 41 N CA 0.580 53.655 53.050 0.041 0.000 0.862 41 N CB 0.642 39.155 38.487 0.042 0.000 1.116 41 N HN 0.206 nan 8.380 nan 0.000 0.499 42 G N -0.630 108.187 108.800 0.028 0.000 2.179 42 G HA2 -0.360 3.640 3.960 0.066 0.000 0.260 42 G HA3 -0.360 3.640 3.960 0.066 0.000 0.260 42 G C 0.024 174.935 174.900 0.017 0.000 0.977 42 G CA 0.167 45.279 45.100 0.021 0.000 0.641 42 G HN 0.511 nan 8.290 nan 0.000 0.533 43 E N -0.638 119.573 120.200 0.018 0.000 2.376 43 E HA 0.556 4.946 4.350 0.066 0.000 0.254 43 E C -0.226 176.380 176.600 0.011 0.000 1.213 43 E CA -0.289 56.117 56.400 0.011 0.000 0.945 43 E CB 1.152 30.858 29.700 0.010 0.000 1.057 43 E HN 0.132 nan 8.360 nan 0.000 0.479 44 V N 1.918 121.833 119.914 0.003 0.000 2.656 44 V HA 0.312 4.472 4.120 0.066 0.000 0.307 44 V C -0.772 175.311 176.094 -0.017 0.000 1.051 44 V CA -0.716 61.585 62.300 0.001 0.000 0.893 44 V CB 2.045 33.869 31.823 0.002 0.000 0.999 44 V HN 0.386 nan 8.190 nan 0.000 0.426 45 V N 4.324 124.223 119.914 -0.026 0.000 2.555 45 V HA 0.553 4.713 4.120 0.066 0.000 0.302 45 V C -0.267 175.750 176.094 -0.128 0.000 1.038 45 V CA -0.908 61.350 62.300 -0.071 0.000 0.887 45 V CB 1.847 33.626 31.823 -0.074 0.000 0.991 45 V HN 0.852 nan 8.190 nan 0.000 0.434 46 K N 2.941 123.242 120.400 -0.165 0.000 2.323 46 K HA 0.467 4.826 4.320 0.066 0.000 0.259 46 K C 0.520 176.929 176.600 -0.318 0.000 0.947 46 K CA -0.730 55.417 56.287 -0.234 0.000 0.819 46 K CB 1.762 34.180 32.500 -0.136 0.000 1.109 46 K HN 0.511 nan 8.250 nan 0.000 0.429 47 L N 3.387 124.295 121.223 -0.525 0.000 2.046 47 L HA -0.110 4.270 4.340 0.066 0.000 0.208 47 L C 1.576 178.301 176.870 -0.242 0.000 1.077 47 L CA 1.956 56.514 54.840 -0.470 0.000 0.747 47 L CB -0.386 41.281 42.059 -0.653 0.000 0.896 47 L HN 0.818 nan 8.230 nan 0.000 0.432 48 S N -0.268 115.322 115.700 -0.182 0.000 2.402 48 S HA -0.204 4.306 4.470 0.066 0.000 0.233 48 S C 1.340 175.884 174.600 -0.093 0.000 1.030 48 S CA 1.429 59.566 58.200 -0.105 0.000 1.003 48 S CB -0.596 62.559 63.200 -0.074 0.000 0.813 48 S HN 0.536 nan 8.310 nan 0.000 0.477 49 D N 0.377 120.713 120.400 -0.106 0.000 2.371 49 D HA 0.077 4.757 4.640 0.066 0.000 0.234 49 D C 0.603 176.849 176.300 -0.089 0.000 1.049 49 D CA 0.353 54.302 54.000 -0.085 0.000 0.907 49 D CB 0.054 40.804 40.800 -0.083 0.000 0.891 49 D HN 0.222 nan 8.370 nan 0.000 0.531 50 L N -0.223 120.937 121.223 -0.105 0.000 2.858 50 L HA 0.059 4.438 4.340 0.066 0.000 0.251 50 L C 0.540 177.348 176.870 -0.103 0.000 1.149 50 L CA 0.026 54.799 54.840 -0.110 0.000 0.955 50 L CB 0.341 42.315 42.059 -0.141 0.000 1.289 50 L HN -0.364 nan 8.230 nan 0.000 0.542 51 K N -0.083 120.264 120.400 -0.088 0.000 2.561 51 K HA 0.327 4.686 4.320 0.066 0.000 0.280 51 K C 1.411 177.942 176.600 -0.115 0.000 0.975 51 K CA 0.773 57.005 56.287 -0.092 0.000 1.024 51 K CB -0.338 32.129 32.500 -0.056 0.000 0.883 51 K HN 0.609 nan 8.250 nan 0.000 0.496 52 G N 0.755 109.446 108.800 -0.181 0.000 2.195 52 G HA2 -0.261 3.739 3.960 0.066 0.000 0.246 52 G HA3 -0.261 3.739 3.960 0.066 0.000 0.246 52 G C -0.049 174.767 174.900 -0.140 0.000 0.984 52 G CA 0.467 45.461 45.100 -0.176 0.000 0.633 52 G HN 0.591 nan 8.290 nan 0.000 0.525 53 Q N -0.514 119.209 119.800 -0.128 0.000 2.377 53 Q HA 0.651 5.031 4.340 0.066 0.000 0.271 53 Q C -0.289 175.645 176.000 -0.109 0.000 1.077 53 Q CA -0.700 55.042 55.803 -0.101 0.000 0.820 53 Q CB 3.192 31.872 28.738 -0.097 0.000 1.347 53 Q HN 0.549 nan 8.270 nan 0.000 0.444 54 V N 2.019 121.885 119.914 -0.080 0.000 2.546 54 V HA 0.530 4.689 4.120 0.066 0.000 0.284 54 V C -0.938 175.016 176.094 -0.233 0.000 1.050 54 V CA -0.112 62.138 62.300 -0.084 0.000 0.981 54 V CB 1.148 32.975 31.823 0.007 0.000 0.990 54 V HN 0.541 nan 8.190 nan 0.000 0.474 55 V N 7.428 127.211 119.914 -0.217 0.000 2.638 55 V HA 0.506 4.666 4.120 0.066 0.000 0.306 55 V C -0.176 175.781 176.094 -0.228 0.000 1.052 55 V CA -0.621 61.481 62.300 -0.329 0.000 0.885 55 V CB 1.743 33.435 31.823 -0.218 0.000 0.999 55 V HN 0.760 nan 8.190 nan 0.000 0.424 56 I N 4.241 124.606 120.570 -0.342 0.000 2.315 56 I HA 0.354 4.564 4.170 0.066 0.000 0.291 56 I C -0.369 175.639 176.117 -0.182 0.000 1.006 56 I CA -0.459 60.723 61.300 -0.197 0.000 1.265 56 I CB 1.710 39.559 38.000 -0.252 0.000 1.387 56 I HN 0.290 nan 8.210 nan 0.000 0.475 57 V N 6.579 126.447 119.914 -0.077 0.000 2.294 57 V HA 0.187 4.346 4.120 0.066 0.000 0.272 57 V C 0.112 176.093 176.094 -0.188 0.000 1.027 57 V CA -0.583 61.614 62.300 -0.172 0.000 0.823 57 V CB 1.233 32.935 31.823 -0.202 0.000 1.030 57 V HN 0.746 nan 8.190 nan 0.000 0.457 58 N N 4.177 122.719 118.700 -0.264 0.000 2.456 58 N HA 0.546 5.326 4.740 0.066 0.000 0.288 58 N C -1.206 174.199 175.510 -0.175 0.000 1.059 58 N CA -0.263 52.702 53.050 -0.140 0.000 0.946 58 N CB 0.929 39.294 38.487 -0.202 0.000 1.150 58 N HN 0.332 nan 8.380 nan 0.000 0.479 59 F N 3.631 123.673 119.950 0.154 0.000 2.458 59 F HA 0.557 5.123 4.527 0.065 0.000 0.336 59 F C -0.343 175.566 175.800 0.182 0.000 1.114 59 F CA -0.516 57.565 58.000 0.136 0.000 0.987 59 F CB 1.001 40.040 39.000 0.065 0.000 1.130 59 F HN 0.420 nan 8.300 nan 0.000 0.458 60 W N 2.086 123.395 121.300 0.015 0.000 3.275 60 W HA 0.842 5.511 4.660 0.015 0.000 0.306 60 W C -2.118 174.220 176.519 -0.302 0.000 1.259 60 W CA -1.704 55.561 57.345 -0.134 0.000 1.194 60 W CB 0.957 30.343 29.460 -0.124 0.000 1.375 60 W HN 0.772 nan 8.180 nan 0.000 0.564 61 A N 1.160 123.538 122.820 -0.738 0.000 2.479 61 A HA 0.668 5.028 4.320 0.066 0.000 0.296 61 A C 0.799 177.743 177.584 -1.066 0.000 1.121 61 A CA 0.129 51.363 52.037 -1.339 0.000 0.743 61 A CB 1.314 19.185 19.000 -1.883 0.000 1.323 61 A HN 0.951 nan 8.150 nan 0.000 0.415 62 T N -2.212 111.655 114.554 -1.146 0.000 2.951 62 T HA -0.114 4.276 4.350 0.066 0.000 0.268 62 T C 1.186 175.591 174.700 -0.491 0.000 1.073 62 T CA 1.716 63.245 62.100 -0.951 0.000 1.134 62 T CB -0.394 67.954 68.868 -0.867 0.000 0.884 62 T HN 0.910 nan 8.240 nan 0.000 0.479 63 W N 1.008 122.191 121.300 -0.194 0.000 3.256 63 W HA 0.441 5.141 4.660 0.068 0.000 0.269 63 W C 0.421 176.929 176.519 -0.017 0.000 1.310 63 W CA -1.131 56.171 57.345 -0.071 0.000 1.673 63 W CB -1.093 28.327 29.460 -0.067 0.000 1.115 63 W HN 0.275 nan 8.180 nan 0.000 0.686 64 C N 4.864 124.115 119.300 -0.082 0.000 2.303 64 C HA 0.325 4.825 4.460 0.066 0.000 0.341 64 C C -0.417 174.645 174.990 0.119 0.000 1.244 64 C CA -2.123 56.944 59.018 0.082 0.000 1.765 64 C CB 0.744 28.386 27.740 -0.164 0.000 2.379 64 C HN -0.074 nan 8.230 nan 0.000 0.530 65 P HA -0.010 nan 4.420 nan 0.000 0.216 65 P C -1.540 175.836 177.300 0.126 0.000 1.153 65 P CA 1.921 65.110 63.100 0.148 0.000 0.848 65 P CB -0.824 30.957 31.700 0.135 0.000 0.787 66 P HA -0.076 nan 4.420 nan 0.000 0.220 66 P C 1.133 178.492 177.300 0.097 0.000 1.148 66 P CA 1.089 64.243 63.100 0.091 0.000 0.803 66 P CB -0.556 31.193 31.700 0.082 0.000 0.782 67 C N -0.624 118.739 119.300 0.105 0.000 2.462 67 C HA -0.065 4.435 4.460 0.066 0.000 0.278 67 C C 2.661 177.715 174.990 0.107 0.000 1.253 67 C CA 0.674 59.763 59.018 0.118 0.000 1.713 67 C CB -1.483 26.347 27.740 0.151 0.000 2.049 67 C HN 0.259 nan 8.230 nan 0.000 0.477 68 R N 0.758 121.357 120.500 0.165 0.000 2.105 68 R HA -0.149 4.231 4.340 0.066 0.000 0.239 68 R C 2.252 178.634 176.300 0.136 0.000 1.135 68 R CA 1.115 57.364 56.100 0.248 0.000 0.967 68 R CB -0.491 30.049 30.300 0.400 0.000 0.861 68 R HN 0.620 nan 8.270 nan 0.000 0.442 69 E N 1.304 121.577 120.200 0.122 0.000 2.130 69 E HA -0.235 4.155 4.350 0.066 0.000 0.196 69 E C 1.600 178.224 176.600 0.041 0.000 0.998 69 E CA 1.765 58.218 56.400 0.088 0.000 0.806 69 E CB 0.161 29.908 29.700 0.078 0.000 0.738 69 E HN 0.601 nan 8.360 nan 0.000 0.459 70 E N -0.472 119.745 120.200 0.027 0.000 2.400 70 E HA 0.007 4.397 4.350 0.066 0.000 0.195 70 E C 2.206 178.788 176.600 -0.031 0.000 1.012 70 E CA -0.032 56.395 56.400 0.044 0.000 0.875 70 E CB -0.273 29.518 29.700 0.150 0.000 0.859 70 E HN 0.212 nan 8.360 nan 0.000 0.498 71 I N 2.199 122.661 120.570 -0.180 0.000 2.113 71 I HA -0.244 3.966 4.170 0.066 0.000 0.242 71 I C -0.357 175.556 176.117 -0.341 0.000 1.064 71 I CA 1.539 62.597 61.300 -0.404 0.000 1.320 71 I CB -1.247 36.287 38.000 -0.777 0.000 1.028 71 I HN 0.173 nan 8.210 nan 0.000 0.406 72 P HA -0.128 nan 4.420 nan 0.000 0.216 72 P C 0.918 178.194 177.300 -0.039 0.000 1.153 72 P CA 1.394 64.443 63.100 -0.085 0.000 0.858 72 P CB -0.274 31.441 31.700 0.025 0.000 0.789 77 L N 2.218 123.429 121.223 -0.021 0.000 2.079 77 L HA -0.084 4.296 4.340 0.066 0.000 0.210 77 L C 1.765 178.528 176.870 -0.178 0.000 1.081 77 L CA 1.938 56.742 54.840 -0.060 0.000 0.752 77 L CB -0.296 41.776 42.059 0.022 0.000 0.896 77 L HN 0.161 nan 8.230 nan 0.000 0.433 78 N N 0.092 118.716 118.700 -0.126 0.000 2.039 78 N HA -0.160 4.619 4.740 0.066 0.000 0.193 78 N C 1.831 177.271 175.510 -0.117 0.000 1.044 78 N CA 1.842 54.822 53.050 -0.117 0.000 0.847 78 N CB -0.421 38.035 38.487 -0.051 0.000 1.030 78 N HN 0.479 nan 8.380 nan 0.000 0.422 79 A N 0.425 123.195 122.820 -0.083 0.000 1.972 79 A HA 0.210 4.570 4.320 0.066 0.000 0.219 79 A C 1.350 178.886 177.584 -0.081 0.000 1.169 79 A CA 1.261 53.259 52.037 -0.067 0.000 0.635 79 A CB -1.044 17.926 19.000 -0.050 0.000 0.810 79 A HN 0.469 nan 8.150 nan 0.000 0.446 83 G N 0.714 109.512 108.800 -0.003 0.000 2.234 83 G HA2 -0.226 3.773 3.960 0.066 0.000 0.260 83 G HA3 -0.226 3.773 3.960 0.066 0.000 0.260 83 G C 0.269 175.173 174.900 0.007 0.000 0.987 83 G CA 1.133 46.233 45.100 -0.001 0.000 0.625 83 G HN 0.945 nan 8.290 nan 0.000 0.532 84 K N 0.491 120.901 120.400 0.016 0.000 2.139 84 K HA 0.565 4.925 4.320 0.066 0.000 0.243 84 K C -2.448 174.194 176.600 0.070 0.000 0.983 84 K CA -1.901 54.405 56.287 0.032 0.000 0.890 84 K CB 1.365 33.878 32.500 0.021 0.000 1.090 84 K HN -0.100 nan 8.250 nan 0.000 0.445 85 P HA 0.090 nan 4.420 nan 0.000 0.225 85 P C -1.434 175.927 177.300 0.102 0.000 1.768 85 P CA 0.062 63.194 63.100 0.054 0.000 0.943 85 P CB -0.310 31.398 31.700 0.013 0.000 1.936 86 F N 1.051 120.979 119.950 -0.037 0.000 2.546 86 F HA 0.688 5.253 4.527 0.063 0.000 0.320 86 F C -0.202 175.571 175.800 -0.045 0.000 1.076 86 F CA -0.899 57.078 58.000 -0.038 0.000 0.928 86 F CB 1.701 40.683 39.000 -0.029 0.000 1.189 86 F HN -0.241 nan 8.300 nan 0.000 0.465 90 C N 2.989 122.233 119.300 -0.093 0.000 2.225 90 C HA 0.286 4.785 4.460 0.066 0.000 0.437 90 C C 1.025 176.172 174.990 0.262 0.000 1.039 90 C CA -0.581 58.400 59.018 -0.061 0.000 1.406 90 C CB -0.372 27.191 27.740 -0.295 0.000 1.548 90 C HN 0.425 nan 8.230 nan 0.000 0.515 91 V N 3.560 123.493 119.914 0.032 0.000 2.434 91 V HA 0.068 4.228 4.120 0.066 0.000 0.281 91 V C 0.807 176.879 176.094 -0.036 0.000 1.005 91 V CA 0.714 62.980 62.300 -0.058 0.000 1.089 91 V CB 0.660 32.202 31.823 -0.468 0.000 0.978 91 V HN 0.822 nan 8.190 nan 0.000 0.474 92 S N 4.900 120.502 115.700 -0.163 0.000 2.457 92 S HA 0.448 4.957 4.470 0.066 0.000 0.289 92 S C 0.515 174.869 174.600 -0.409 0.000 1.163 92 S CA -0.658 57.139 58.200 -0.672 0.000 1.078 92 S CB 0.817 63.551 63.200 -0.778 0.000 0.987 92 S HN 0.561 nan 8.310 nan 0.000 0.482 93 I N 3.570 123.875 120.570 -0.442 0.000 3.793 93 I HA 0.154 4.364 4.170 0.066 0.000 0.315 93 I C 0.110 176.122 176.117 -0.175 0.000 1.275 93 I CA 0.016 61.189 61.300 -0.212 0.000 1.214 93 I CB -0.088 37.840 38.000 -0.120 0.000 1.018 93 I HN 0.658 nan 8.210 nan 0.000 0.439 94 D N 1.109 121.323 120.400 -0.310 0.000 2.586 94 D HA -0.147 4.533 4.640 0.066 0.000 0.234 94 D C 1.471 177.736 176.300 -0.058 0.000 1.132 94 D CA 0.464 54.367 54.000 -0.161 0.000 0.860 94 D CB 0.673 41.306 40.800 -0.278 0.000 1.159 94 D HN 0.145 nan 8.370 nan 0.000 0.490 95 E N 2.140 122.356 120.200 0.027 0.000 2.086 95 E HA -0.185 4.204 4.350 0.066 0.000 0.200 95 E C 2.015 178.607 176.600 -0.014 0.000 1.012 95 E CA 1.865 58.269 56.400 0.007 0.000 0.812 95 E CB -0.360 29.351 29.700 0.018 0.000 0.743 95 E HN 0.586 nan 8.360 nan 0.000 0.453 96 G N -0.964 107.827 108.800 -0.015 0.000 2.882 96 G HA2 0.223 4.222 3.960 0.066 0.000 0.206 96 G HA3 0.223 4.222 3.960 0.066 0.000 0.206 96 G C 0.948 175.826 174.900 -0.038 0.000 1.155 96 G CA 0.509 45.597 45.100 -0.020 0.000 0.800 96 G HN 0.665 nan 8.290 nan 0.000 0.524 97 G N 0.677 109.441 108.800 -0.060 0.000 2.594 97 G HA2 -0.445 3.554 3.960 0.066 0.000 0.297 97 G HA3 -0.445 3.554 3.960 0.066 0.000 0.297 97 G C 1.174 176.033 174.900 -0.067 0.000 1.273 97 G CA 0.934 45.996 45.100 -0.063 0.000 0.974 97 G HN 0.579 nan 8.290 nan 0.000 0.552 98 K N -0.291 120.086 120.400 -0.039 0.000 2.044 98 K HA -0.071 4.289 4.320 0.066 0.000 0.210 98 K C 2.724 179.310 176.600 -0.022 0.000 1.049 98 K CA 2.760 59.031 56.287 -0.026 0.000 0.927 98 K CB -0.466 32.033 32.500 -0.002 0.000 0.713 98 K HN 0.458 nan 8.250 nan 0.000 0.443 99 V N 1.237 121.145 119.914 -0.011 0.000 2.332 99 V HA -0.284 3.875 4.120 0.066 0.000 0.248 99 V C 2.524 178.618 176.094 0.001 0.000 1.055 99 V CA 2.081 64.382 62.300 0.002 0.000 1.038 99 V CB -1.031 30.795 31.823 0.006 0.000 0.651 99 V HN 0.539 nan 8.190 nan 0.000 0.450 100 A N -0.185 122.624 122.820 -0.019 0.000 1.898 100 A HA -0.113 4.246 4.320 0.066 0.000 0.216 100 A C 2.388 179.948 177.584 -0.041 0.000 1.181 100 A CA 1.940 53.964 52.037 -0.021 0.000 0.620 100 A CB -0.637 18.335 19.000 -0.047 0.000 0.819 100 A HN 0.341 nan 8.150 nan 0.000 0.442 101 V N 0.322 120.167 119.914 -0.115 0.000 2.358 101 V HA -0.196 3.963 4.120 0.066 0.000 0.246 101 V C 2.537 178.485 176.094 -0.244 0.000 1.047 101 V CA 2.006 64.168 62.300 -0.231 0.000 1.035 101 V CB -0.751 30.907 31.823 -0.275 0.000 0.658 101 V HN 0.497 nan 8.190 nan 0.000 0.452 102 E N 0.119 120.268 120.200 -0.085 0.000 2.085 102 E HA -0.277 4.113 4.350 0.066 0.000 0.194 102 E C 2.190 178.847 176.600 0.095 0.000 0.994 102 E CA 1.694 58.116 56.400 0.036 0.000 0.801 102 E CB -0.191 29.541 29.700 0.055 0.000 0.743 102 E HN 0.785 nan 8.360 nan 0.000 0.453 103 E N -0.116 120.133 120.200 0.082 0.000 2.047 103 E HA -0.175 4.214 4.350 0.066 0.000 0.191 103 E C 2.042 178.745 176.600 0.171 0.000 0.987 103 E CA 0.744 57.209 56.400 0.109 0.000 0.799 103 E CB -0.251 29.504 29.700 0.093 0.000 0.752 103 E HN 0.173 nan 8.360 nan 0.000 0.449 104 F N 0.570 120.546 119.950 0.044 0.000 2.095 104 F HA -0.219 4.283 4.527 -0.041 0.000 0.298 104 F C 1.787 177.755 175.800 0.279 0.000 1.104 104 F CA 1.401 59.477 58.000 0.127 0.000 1.232 104 F CB -0.344 38.722 39.000 0.111 0.000 0.987 104 F HN 0.053 nan 8.300 nan 0.000 0.475 105 F N 1.108 121.122 119.950 0.106 0.000 2.202 105 F HA -0.146 4.491 4.527 0.183 0.000 0.301 105 F C 2.688 178.430 175.800 -0.097 0.000 1.082 105 F CA 1.573 59.563 58.000 -0.016 0.000 1.313 105 F CB -1.434 37.639 39.000 0.123 0.000 1.024 105 F HN 0.079 nan 8.300 nan 0.000 0.495 106 R N 0.767 121.357 120.500 0.151 0.000 2.075 106 R HA -0.107 4.272 4.340 0.066 0.000 0.232 106 R C 1.879 178.164 176.300 -0.025 0.000 1.126 106 R CA 1.341 57.476 56.100 0.058 0.000 0.963 106 R CB -0.093 30.247 30.300 0.067 0.000 0.858 106 R HN 0.128 nan 8.270 nan 0.000 0.435 107 K N -0.670 119.698 120.400 -0.053 0.000 2.426 107 K HA 0.020 4.379 4.320 0.066 0.000 0.193 107 K C 1.122 177.596 176.600 -0.210 0.000 1.028 107 K CA 1.301 57.531 56.287 -0.094 0.000 1.047 107 K CB 0.708 33.184 32.500 -0.039 0.000 0.821 107 K HN 0.393 nan 8.250 nan 0.000 0.513 108 T N -4.728 109.614 114.554 -0.352 0.000 2.954 108 T HA 0.172 4.562 4.350 0.066 0.000 0.252 108 T C 1.394 175.723 174.700 -0.619 0.000 0.983 108 T CA 0.375 62.093 62.100 -0.636 0.000 0.941 108 T CB 0.731 68.903 68.868 -1.161 0.000 1.141 108 T HN 0.172 nan 8.240 nan 0.000 0.500 109 G N 1.492 110.071 108.800 -0.368 0.000 2.153 109 G HA2 -0.236 3.764 3.960 0.066 0.000 0.252 109 G HA3 -0.236 3.764 3.960 0.066 0.000 0.252 109 G C 0.003 174.763 174.900 -0.234 0.000 0.994 109 G CA -0.082 44.865 45.100 -0.254 0.000 0.698 109 G HN 0.634 nan 8.290 nan 0.000 0.521 110 F N 0.134 119.900 119.950 -0.306 0.000 2.418 110 F HA 0.562 5.115 4.527 0.043 0.000 0.341 110 F C 1.035 176.275 175.800 -0.932 0.000 1.120 110 F CA 0.285 58.005 58.000 -0.467 0.000 1.232 110 F CB 1.607 40.390 39.000 -0.361 0.000 1.175 110 F HN 0.077 nan 8.300 nan 0.000 0.569 111 T N 3.981 118.173 114.554 -0.605 0.000 2.916 111 T HA 0.766 5.155 4.350 0.066 0.000 0.305 111 T C -1.151 173.257 174.700 -0.487 0.000 1.119 111 T CA -0.496 61.135 62.100 -0.782 0.000 1.008 111 T CB 1.100 69.752 68.868 -0.360 0.000 1.129 111 T HN 0.505 nan 8.240 nan 0.000 0.480 112 L N 3.051 124.092 121.223 -0.302 0.000 2.710 112 L HA 0.466 4.846 4.340 0.066 0.000 0.260 112 L C -2.516 174.370 176.870 0.026 0.000 0.993 112 L CA -2.054 52.714 54.840 -0.120 0.000 0.877 112 L CB 2.591 44.560 42.059 -0.149 0.000 1.461 112 L HN 0.466 nan 8.230 nan 0.000 0.413 113 P HA 0.173 nan 4.420 nan 0.000 0.268 113 P C -0.905 176.430 177.300 0.059 0.000 1.485 113 P CA -0.052 63.063 63.100 0.024 0.000 1.102 113 P CB 0.270 31.960 31.700 -0.017 0.000 1.501 114 V N 5.058 125.055 119.914 0.140 0.000 2.481 114 V HA 0.321 4.481 4.120 0.066 0.000 0.286 114 V C 0.324 176.495 176.094 0.129 0.000 1.042 114 V CA -0.522 61.895 62.300 0.194 0.000 0.928 114 V CB 1.381 33.386 31.823 0.304 0.000 0.986 114 V HN 0.316 nan 8.190 nan 0.000 0.462 115 L N 5.645 126.938 121.223 0.116 0.000 2.329 115 L HA 0.587 4.967 4.340 0.066 0.000 0.279 115 L C -0.649 176.248 176.870 0.045 0.000 1.014 115 L CA -0.606 54.279 54.840 0.076 0.000 0.814 115 L CB 1.780 43.887 42.059 0.078 0.000 1.257 115 L HN 0.389 nan 8.230 nan 0.000 0.424 116 L N 2.639 123.876 121.223 0.023 0.000 2.276 116 L HA 0.329 4.709 4.340 0.066 0.000 0.286 116 L C -0.441 176.414 176.870 -0.026 0.000 1.061 116 L CA 0.007 54.836 54.840 -0.018 0.000 0.807 116 L CB 1.075 43.127 42.059 -0.012 0.000 1.177 116 L HN 0.544 nan 8.230 nan 0.000 0.429 117 D N 2.159 122.524 120.400 -0.059 0.000 2.739 117 D HA 0.317 4.996 4.640 0.066 0.000 0.335 117 D C 0.796 177.065 176.300 -0.052 0.000 1.216 117 D CA -0.222 53.750 54.000 -0.047 0.000 0.808 117 D CB 1.284 42.057 40.800 -0.045 0.000 1.121 117 D HN 0.511 nan 8.370 nan 0.000 0.499 118 A N 1.107 123.900 122.820 -0.046 0.000 2.015 118 A HA -0.119 4.240 4.320 0.066 0.000 0.219 118 A C 1.464 179.033 177.584 -0.024 0.000 1.163 118 A CA 1.406 53.417 52.037 -0.043 0.000 0.646 118 A CB -0.090 18.887 19.000 -0.037 0.000 0.806 118 A HN 0.421 nan 8.150 nan 0.000 0.448 119 D N -1.929 118.460 120.400 -0.018 0.000 2.340 119 D HA 0.057 4.737 4.640 0.066 0.000 0.217 119 D C 0.609 176.901 176.300 -0.013 0.000 1.081 119 D CA 0.349 54.342 54.000 -0.012 0.000 0.842 119 D CB 0.118 40.913 40.800 -0.007 0.000 0.934 119 D HN 0.272 nan 8.370 nan 0.000 0.511 120 K N -0.439 119.951 120.400 -0.017 0.000 3.584 120 K HA -0.344 4.016 4.320 0.066 0.000 0.300 120 K C 1.450 178.034 176.600 -0.026 0.000 1.285 120 K CA 1.180 57.455 56.287 -0.020 0.000 1.008 120 K CB -1.925 30.564 32.500 -0.018 0.000 1.271 120 K HN 0.409 nan 8.250 nan 0.000 0.447 121 R N 1.540 122.029 120.500 -0.017 0.000 2.159 121 R HA -0.208 4.172 4.340 0.066 0.000 0.252 121 R C 1.997 178.287 176.300 -0.017 0.000 1.144 121 R CA 2.682 58.775 56.100 -0.012 0.000 0.961 121 R CB -0.231 30.070 30.300 0.001 0.000 0.877 121 R HN 0.214 nan 8.270 nan 0.000 0.444 122 V N -0.380 119.514 119.914 -0.033 0.000 2.488 122 V HA -0.045 4.114 4.120 0.066 0.000 0.246 122 V C 2.405 178.489 176.094 -0.018 0.000 1.046 122 V CA 1.633 63.896 62.300 -0.061 0.000 1.053 122 V CB -0.655 30.983 31.823 -0.308 0.000 0.679 122 V HN 0.646 nan 8.190 nan 0.000 0.458 123 G N 0.689 109.453 108.800 -0.060 0.000 2.476 123 G HA2 -0.305 3.694 3.960 0.066 0.000 0.218 123 G HA3 -0.305 3.694 3.960 0.066 0.000 0.218 123 G C 1.637 176.380 174.900 -0.261 0.000 1.164 123 G CA 1.253 46.126 45.100 -0.377 0.000 0.768 123 G HN 0.495 nan 8.290 nan 0.000 0.560 124 K N -0.255 120.076 120.400 -0.115 0.000 2.057 124 K HA 0.021 4.381 4.320 0.066 0.000 0.207 124 K C 2.375 178.946 176.600 -0.048 0.000 1.049 124 K CA 1.048 57.292 56.287 -0.072 0.000 0.931 124 K CB -0.355 32.120 32.500 -0.042 0.000 0.714 124 K HN 0.283 nan 8.250 nan 0.000 0.440 125 L N 0.045 121.260 121.223 -0.013 0.000 2.127 125 L HA -0.171 4.209 4.340 0.066 0.000 0.211 125 L C 1.556 178.388 176.870 -0.064 0.000 1.089 125 L CA 1.644 56.482 54.840 -0.003 0.000 0.757 125 L CB -0.234 41.866 42.059 0.067 0.000 0.899 125 L HN 0.141 nan 8.230 nan 0.000 0.434 126 Y N 0.537 120.717 120.300 -0.199 0.000 2.529 126 Y HA 0.299 4.892 4.550 0.070 0.000 0.290 126 Y C 1.809 177.646 175.900 -0.106 0.000 1.177 126 Y CA 0.161 58.115 58.100 -0.243 0.000 1.305 126 Y CB -0.450 37.740 38.460 -0.448 0.000 1.047 126 Y HN 0.284 nan 8.280 nan 0.000 0.522 127 G N 1.362 110.144 108.800 -0.029 0.000 2.283 127 G HA2 -0.333 3.667 3.960 0.066 0.000 0.280 127 G HA3 -0.333 3.667 3.960 0.066 0.000 0.280 127 G C 0.376 175.288 174.900 0.020 0.000 1.029 127 G CA 0.478 45.577 45.100 -0.003 0.000 0.840 127 G HN 0.472 nan 8.290 nan 0.000 0.505 128 T N -2.560 111.960 114.554 -0.056 0.000 2.918 128 T HA 0.527 4.916 4.350 0.066 0.000 0.302 128 T C 1.461 176.137 174.700 -0.040 0.000 1.045 128 T CA 0.828 62.892 62.100 -0.061 0.000 1.114 128 T CB 1.554 70.288 68.868 -0.224 0.000 0.965 128 T HN 0.968 nan 8.240 nan 0.000 0.540 129 T N -1.198 113.352 114.554 -0.007 0.000 3.010 129 T HA 0.580 4.970 4.350 0.066 0.000 0.257 129 T C 0.890 175.602 174.700 0.019 0.000 1.020 129 T CA 0.071 62.173 62.100 0.003 0.000 0.938 129 T CB 0.166 69.039 68.868 0.009 0.000 1.049 129 T HN 1.256 nan 8.240 nan 0.000 0.522 130 G N 0.872 109.690 108.800 0.029 0.000 2.341 130 G HA2 0.500 4.500 3.960 0.066 0.000 0.299 130 G HA3 0.500 4.500 3.960 0.066 0.000 0.299 130 G C -1.858 173.087 174.900 0.075 0.000 1.274 130 G CA -0.122 45.017 45.100 0.065 0.000 0.853 130 G HN 0.985 nan 8.290 nan 0.000 0.493 131 V N -2.397 117.578 119.914 0.102 0.000 2.841 131 V HA 0.894 5.053 4.120 0.066 0.000 0.310 131 V C -2.856 173.300 176.094 0.103 0.000 1.090 131 V CA -2.151 60.210 62.300 0.102 0.000 0.930 131 V CB 1.776 33.625 31.823 0.042 0.000 1.014 131 V HN 0.677 nan 8.190 nan 0.000 0.425 132 P HA 0.536 nan 4.420 nan 0.000 0.277 132 P C -0.907 176.492 177.300 0.165 0.000 1.240 132 P CA -0.102 63.099 63.100 0.168 0.000 0.798 132 P CB 0.545 32.353 31.700 0.179 0.000 0.979 133 E N 0.174 120.511 120.200 0.228 0.000 2.278 133 E HA 0.381 4.771 4.350 0.066 0.000 0.272 133 E C -1.137 175.631 176.600 0.281 0.000 0.890 133 E CA -0.548 55.964 56.400 0.187 0.000 0.770 133 E CB 1.991 31.795 29.700 0.174 0.000 1.212 133 E HN 0.274 nan 8.360 nan 0.000 0.415 134 T N 2.647 117.279 114.554 0.129 0.000 2.824 134 T HA 0.519 4.908 4.350 0.066 0.000 0.282 134 T C -0.912 173.809 174.700 0.036 0.000 0.993 134 T CA -0.547 61.652 62.100 0.166 0.000 0.967 134 T CB 0.418 69.377 68.868 0.152 0.000 0.960 134 T HN 0.170 nan 8.240 nan 0.000 0.441 135 F N 1.617 121.666 119.950 0.164 0.000 2.469 135 F HA 0.591 5.156 4.527 0.063 0.000 0.332 135 F C 0.039 175.916 175.800 0.129 0.000 1.103 135 F CA -1.186 56.929 58.000 0.191 0.000 0.979 135 F CB 1.384 40.552 39.000 0.281 0.000 1.137 135 F HN 0.173 nan 8.300 nan 0.000 0.463 136 V N 4.901 125.012 119.914 0.328 0.000 2.370 136 V HA 0.470 4.630 4.120 0.066 0.000 0.283 136 V C -0.055 176.191 176.094 0.253 0.000 1.023 136 V CA -0.667 61.793 62.300 0.267 0.000 0.857 136 V CB 1.115 33.143 31.823 0.342 0.000 0.985 136 V HN 0.550 nan 8.190 nan 0.000 0.443 137 I N 4.662 125.334 120.570 0.170 0.000 2.474 137 I HA 0.461 4.671 4.170 0.066 0.000 0.294 137 I C -0.280 175.879 176.117 0.070 0.000 1.005 137 I CA -0.656 60.723 61.300 0.132 0.000 1.113 137 I CB 2.092 40.155 38.000 0.106 0.000 1.289 137 I HN 0.712 nan 8.210 nan 0.000 0.436 138 D N 4.983 125.427 120.400 0.073 0.000 2.466 138 D HA 0.168 4.847 4.640 0.066 0.000 0.262 138 D C 1.029 177.313 176.300 -0.026 0.000 1.177 138 D CA -0.765 53.258 54.000 0.039 0.000 1.035 138 D CB 0.611 41.456 40.800 0.075 0.000 1.105 138 D HN 0.591 nan 8.370 nan 0.000 0.551 139 R N -0.571 119.873 120.500 -0.094 0.000 2.185 139 R HA -0.197 4.182 4.340 0.066 0.000 0.247 139 R C 0.862 176.891 176.300 -0.452 0.000 1.159 139 R CA 1.568 57.494 56.100 -0.291 0.000 0.988 139 R CB -0.976 29.099 30.300 -0.374 0.000 0.871 139 R HN 0.521 nan 8.270 nan 0.000 0.458 140 H N -0.950 118.120 119.070 0.001 0.000 2.586 140 H HA 0.297 4.893 4.556 0.067 0.000 0.273 140 H C 0.912 176.244 175.328 0.007 0.000 0.997 140 H CA 0.402 56.452 56.048 0.002 0.000 1.177 140 H CB 1.411 31.176 29.762 0.005 0.000 1.471 140 H HN 0.523 nan 8.280 nan 0.000 0.538 141 G N 0.315 109.156 108.800 0.067 0.000 2.163 141 G HA2 -0.246 3.754 3.960 0.066 0.000 0.213 141 G HA3 -0.246 3.754 3.960 0.066 0.000 0.213 141 G C -0.204 174.742 174.900 0.077 0.000 0.991 141 G CA 0.086 45.218 45.100 0.054 0.000 0.653 141 G HN 0.194 nan 8.290 nan 0.000 0.518 142 V N 2.057 122.030 119.914 0.098 0.000 2.427 142 V HA 0.516 4.675 4.120 0.066 0.000 0.286 142 V C 1.049 177.222 176.094 0.132 0.000 1.034 142 V CA -0.791 61.571 62.300 0.104 0.000 0.893 142 V CB 1.718 33.602 31.823 0.101 0.000 0.982 142 V HN 0.298 nan 8.190 nan 0.000 0.452 143 I N 5.095 125.755 120.570 0.151 0.000 2.471 143 I HA 0.059 4.269 4.170 0.066 0.000 0.286 143 I C 0.696 176.935 176.117 0.203 0.000 1.079 143 I CA -0.034 61.397 61.300 0.219 0.000 1.398 143 I CB 0.937 39.103 38.000 0.277 0.000 1.403 143 I HN 0.491 nan 8.210 nan 0.000 0.530 144 L N 5.058 126.417 121.223 0.228 0.000 2.515 144 L HA 0.235 4.615 4.340 0.066 0.000 0.223 144 L C 0.150 177.148 176.870 0.213 0.000 1.079 144 L CA 0.880 55.856 54.840 0.226 0.000 0.857 144 L CB -0.112 42.114 42.059 0.279 0.000 1.050 144 L HN 0.474 nan 8.230 nan 0.000 0.476 145 K N -0.364 120.156 120.400 0.199 0.000 2.600 145 K HA 0.268 4.628 4.320 0.066 0.000 0.262 145 K C -0.931 175.713 176.600 0.072 0.000 0.935 145 K CA -0.907 55.450 56.287 0.116 0.000 0.866 145 K CB 2.545 35.096 32.500 0.085 0.000 1.354 145 K HN 0.134 nan 8.250 nan 0.000 0.419 146 K N 1.487 121.862 120.400 -0.041 0.000 2.221 146 K HA 0.732 5.091 4.320 0.066 0.000 0.258 146 K C -1.115 175.394 176.600 -0.152 0.000 0.944 146 K CA -0.631 55.508 56.287 -0.248 0.000 0.823 146 K CB 1.762 34.022 32.500 -0.400 0.000 1.113 146 K HN 0.360 nan 8.250 nan 0.000 0.431 147 V N 4.664 124.500 119.914 -0.129 0.000 2.540 147 V HA 0.344 4.504 4.120 0.066 0.000 0.302 147 V C -0.471 175.605 176.094 -0.030 0.000 1.035 147 V CA -0.873 61.407 62.300 -0.034 0.000 0.873 147 V CB 1.656 33.540 31.823 0.102 0.000 0.992 147 V HN 0.653 nan 8.190 nan 0.000 0.428 148 V N 1.870 121.766 119.914 -0.029 0.000 2.630 148 V HA 1.074 5.234 4.120 0.066 0.000 0.305 148 V C 0.514 176.618 176.094 0.017 0.000 1.046 148 V CA 0.065 62.365 62.300 0.001 0.000 0.934 148 V CB 0.658 32.474 31.823 -0.010 0.000 1.003 148 V HN 1.657 nan 8.190 nan 0.000 0.451 149 G N 1.977 110.806 108.800 0.049 0.000 2.828 149 G HA2 0.318 4.317 3.960 0.066 0.000 0.463 149 G HA3 0.318 4.317 3.960 0.066 0.000 0.463 149 G C 0.122 175.057 174.900 0.058 0.000 1.394 149 G CA 0.056 45.184 45.100 0.047 0.000 0.862 149 G HN 2.148 nan 8.290 nan 0.000 0.540 153 W N 2.070 123.309 121.300 -0.101 0.000 2.467 153 W HA -0.100 4.600 4.660 0.067 0.000 0.275 153 W C 1.864 178.390 176.519 0.011 0.000 1.239 153 W CA 1.329 58.653 57.345 -0.035 0.000 1.266 153 W CB 0.148 29.595 29.460 -0.022 0.000 1.112 153 W HN 0.494 nan 8.180 nan 0.000 0.576 154 D N -1.031 119.496 120.400 0.212 0.000 2.384 154 D HA -0.154 4.526 4.640 0.066 0.000 0.222 154 D C 0.073 176.497 176.300 0.206 0.000 0.976 154 D CA 0.868 54.974 54.000 0.176 0.000 0.915 154 D CB -1.197 39.687 40.800 0.140 0.000 0.896 154 D HN 0.241 nan 8.370 nan 0.000 0.523 155 H N 0.771 119.848 119.070 0.011 0.000 2.683 155 H HA 0.059 4.654 4.556 0.066 0.000 0.339 155 H C -1.235 174.095 175.328 0.004 0.000 1.081 155 H CA -1.745 54.295 56.048 -0.013 0.000 1.432 155 H CB 1.577 31.307 29.762 -0.053 0.000 1.462 155 H HN -0.118 nan 8.280 nan 0.000 0.557 156 P HA -0.256 nan 4.420 nan 0.000 0.220 156 P C 1.508 178.845 177.300 0.061 0.000 1.155 156 P CA 1.133 64.250 63.100 0.028 0.000 0.880 156 P CB 0.199 31.886 31.700 -0.021 0.000 0.790 157 E N -1.076 119.164 120.200 0.067 0.000 2.085 157 E HA -0.126 4.264 4.350 0.066 0.000 0.194 157 E C 2.116 178.783 176.600 0.111 0.000 0.994 157 E CA 1.291 57.733 56.400 0.069 0.000 0.801 157 E CB -1.258 28.462 29.700 0.033 0.000 0.743 157 E HN 0.138 nan 8.360 nan 0.000 0.453 158 V N 0.621 120.607 119.914 0.120 0.000 2.725 158 V HA -0.108 4.051 4.120 0.066 0.000 0.247 158 V C 2.173 178.405 176.094 0.231 0.000 1.058 158 V CA 0.936 63.349 62.300 0.189 0.000 1.080 158 V CB -0.280 31.645 31.823 0.169 0.000 0.713 158 V HN 0.415 nan 8.190 nan 0.000 0.465 159 I N 1.063 121.725 120.570 0.153 0.000 2.163 159 I HA -0.217 3.993 4.170 0.066 0.000 0.243 159 I C 2.687 178.868 176.117 0.108 0.000 1.085 159 I CA 2.098 63.459 61.300 0.101 0.000 1.347 159 I CB -1.681 36.350 38.000 0.051 0.000 1.044 159 I HN 0.318 nan 8.210 nan 0.000 0.408 160 A N 0.307 123.198 122.820 0.119 0.000 1.969 160 A HA -0.209 4.150 4.320 0.066 0.000 0.218 160 A C 2.257 179.927 177.584 0.143 0.000 1.169 160 A CA 0.977 53.077 52.037 0.104 0.000 0.635 160 A CB -0.939 18.116 19.000 0.091 0.000 0.810 160 A HN 0.393 nan 8.150 nan 0.000 0.445 161 F N 0.271 120.257 119.950 0.060 0.000 2.259 161 F HA 0.022 4.588 4.527 0.065 0.000 0.298 161 F C 1.585 177.439 175.800 0.090 0.000 1.088 161 F CA 1.278 59.322 58.000 0.073 0.000 1.358 161 F CB -0.036 39.014 39.000 0.083 0.000 1.040 161 F HN 0.108 nan 8.300 nan 0.000 0.505 162 L N -0.164 121.133 121.223 0.123 0.000 2.558 162 L HA -0.028 4.351 4.340 0.066 0.000 0.225 162 L C 1.806 178.679 176.870 0.005 0.000 1.128 162 L CA 0.123 54.999 54.840 0.060 0.000 0.868 162 L CB -0.568 41.617 42.059 0.210 0.000 1.006 162 L HN 0.137 nan 8.230 nan 0.000 0.454 163 N N -0.321 118.378 118.700 -0.001 0.000 2.278 163 N HA -0.157 4.622 4.740 0.066 0.000 0.181 163 N C 1.733 177.221 175.510 -0.036 0.000 1.023 163 N CA 1.060 54.104 53.050 -0.009 0.000 0.862 163 N CB -0.203 38.286 38.487 0.004 0.000 1.003 163 N HN 0.153 nan 8.380 nan 0.000 0.431 164 N N 1.246 119.913 118.700 -0.055 0.000 2.060 164 N HA -0.209 4.571 4.740 0.066 0.000 0.195 164 N C 1.533 176.983 175.510 -0.100 0.000 1.028 164 N CA 1.510 54.518 53.050 -0.070 0.000 0.861 164 N CB -0.313 38.125 38.487 -0.082 0.000 1.029 164 N HN 0.295 nan 8.380 nan 0.000 0.428 165 E N -0.173 119.921 120.200 -0.177 0.000 2.333 165 E HA 0.041 4.431 4.350 0.066 0.000 0.198 165 E C 1.850 178.408 176.600 -0.070 0.000 1.007 165 E CA 0.614 56.913 56.400 -0.167 0.000 0.845 165 E CB -0.290 29.249 29.700 -0.269 0.000 0.766 165 E HN 0.554 nan 8.360 nan 0.000 0.507 166 L N -1.168 120.031 121.223 -0.041 0.000 2.249 166 L HA 0.133 4.513 4.340 0.066 0.000 0.207 166 L C 1.375 178.238 176.870 -0.012 0.000 1.090 166 L CA 0.683 55.516 54.840 -0.012 0.000 0.802 166 L CB -0.215 41.847 42.059 0.005 0.000 0.947 166 L HN 0.090 nan 8.230 nan 0.000 0.453 167 S N 0.000 115.691 115.700 -0.015 0.000 2.498 167 S HA 0.000 4.510 4.470 0.066 0.000 0.327 167 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 167 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 167 S HN 0.000 nan 8.310 nan 0.000 0.517