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 3htn_1_B DATA FIRST_RESID 43 DATA SEQUENCE NXYSYKKIGN KYIVSINNHT EIVKALNAFC KEKGILSGSI NGIGAIGELT DATA SEQUENCE LRFFNPKXXX XDDKTFREQX EISNLTGNIS SXNEQVYLHL HITVGRSDYS DATA SEQUENCE ALAGHLLSAI QNGAGEFVVE DYSERISRTY NPDLGLNIYD FER 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 43 N HA 0.000 nan 4.740 nan 0.000 0.220 43 N C 0.000 175.416 175.510 -0.157 0.000 1.280 43 N CA 0.000 52.954 53.050 -0.161 0.000 0.885 43 N CB 0.000 38.422 38.487 -0.107 0.000 1.341 46 S N 0.446 116.384 115.700 0.397 0.000 2.634 46 S HA 0.865 5.334 4.470 -0.002 0.000 0.296 46 S C -1.672 173.174 174.600 0.410 0.000 1.104 46 S CA -0.706 57.683 58.200 0.314 0.000 0.920 46 S CB 2.107 65.382 63.200 0.125 0.000 1.111 46 S HN 1.054 nan 8.310 nan 0.000 0.493 47 Y N -0.933 119.491 120.300 0.207 0.000 2.689 47 Y HA 0.768 5.316 4.550 -0.004 0.000 0.333 47 Y C -1.355 174.654 175.900 0.181 0.000 1.208 47 Y CA -1.165 57.038 58.100 0.171 0.000 1.055 47 Y CB 1.220 39.813 38.460 0.222 0.000 1.304 47 Y HN 0.627 nan 8.280 nan 0.000 0.455 48 K N 2.423 123.006 120.400 0.305 0.000 2.507 48 K HA 0.364 4.683 4.320 -0.002 0.000 0.251 48 K C -1.715 175.091 176.600 0.343 0.000 0.943 48 K CA -0.854 55.554 56.287 0.201 0.000 0.794 48 K CB 1.876 34.434 32.500 0.095 0.000 1.188 48 K HN 0.827 nan 8.250 nan 0.000 0.428 49 K N 5.642 126.239 120.400 0.328 0.000 2.258 49 K HA 0.299 4.618 4.320 -0.002 0.000 0.284 49 K C -0.862 175.746 176.600 0.013 0.000 1.051 49 K CA -0.362 56.011 56.287 0.143 0.000 0.923 49 K CB 0.552 33.148 32.500 0.160 0.000 1.046 49 K HN 0.565 nan 8.250 nan 0.000 0.474 50 I N 5.171 125.702 120.570 -0.066 0.000 2.495 50 I HA 0.198 4.367 4.170 -0.002 0.000 0.277 50 I C 0.753 176.820 176.117 -0.082 0.000 1.045 50 I CA -0.476 60.797 61.300 -0.044 0.000 1.135 50 I CB 1.208 39.201 38.000 -0.012 0.000 1.241 50 I HN 1.078 nan 8.210 nan 0.000 0.469 51 G N 5.964 114.719 108.800 -0.075 0.000 2.629 51 G HA2 -0.402 3.556 3.960 -0.002 0.000 0.313 51 G HA3 -0.402 3.556 3.960 -0.002 0.000 0.313 51 G C 0.702 175.528 174.900 -0.123 0.000 1.217 51 G CA 0.824 45.882 45.100 -0.070 0.000 0.994 51 G HN 0.828 nan 8.290 nan 0.000 0.549 52 N N 1.601 120.251 118.700 -0.085 0.000 2.449 52 N HA 0.126 4.865 4.740 -0.002 0.000 0.191 52 N C 0.515 175.957 175.510 -0.113 0.000 1.161 52 N CA 1.089 54.092 53.050 -0.078 0.000 0.863 52 N CB 0.183 38.674 38.487 0.005 0.000 0.980 52 N HN 0.764 nan 8.380 nan 0.000 0.458 53 K N -0.367 119.934 120.400 -0.165 0.000 2.340 53 K HA 0.375 4.694 4.320 -0.002 0.000 0.244 53 K C -1.365 175.095 176.600 -0.233 0.000 0.973 53 K CA -0.677 55.544 56.287 -0.109 0.000 0.828 53 K CB 1.515 34.003 32.500 -0.020 0.000 1.226 53 K HN -0.077 nan 8.250 nan 0.000 0.437 54 Y N 1.179 121.529 120.300 0.083 0.000 2.376 54 Y HA 0.340 4.893 4.550 0.005 0.000 0.340 54 Y C -0.255 175.654 175.900 0.016 0.000 0.965 54 Y CA -1.166 56.997 58.100 0.106 0.000 1.078 54 Y CB 1.222 39.788 38.460 0.175 0.000 1.193 54 Y HN 0.228 nan 8.280 nan 0.000 0.452 55 I N 4.858 125.545 120.570 0.195 0.000 2.304 55 I HA 0.271 4.440 4.170 -0.002 0.000 0.291 55 I C -0.384 175.781 176.117 0.080 0.000 1.018 55 I CA -0.850 60.507 61.300 0.095 0.000 1.260 55 I CB 0.627 38.671 38.000 0.073 0.000 1.390 55 I HN 0.262 nan 8.210 nan 0.000 0.475 56 V N 5.267 125.168 119.914 -0.022 0.000 2.384 56 V HA 0.353 4.472 4.120 -0.002 0.000 0.287 56 V C 0.324 176.447 176.094 0.049 0.000 1.020 56 V CA -0.544 61.698 62.300 -0.096 0.000 0.850 56 V CB 1.764 33.300 31.823 -0.479 0.000 0.987 56 V HN 0.805 nan 8.190 nan 0.000 0.436 57 S N 6.105 121.864 115.700 0.099 0.000 2.520 57 S HA 0.599 5.067 4.470 -0.002 0.000 0.324 57 S C -0.331 174.370 174.600 0.169 0.000 1.069 57 S CA -0.544 57.721 58.200 0.109 0.000 1.121 57 S CB 0.036 63.281 63.200 0.076 0.000 0.971 57 S HN 0.541 nan 8.310 nan 0.000 0.463 58 I N 4.414 125.103 120.570 0.199 0.000 2.575 58 I HA 0.172 4.341 4.170 -0.002 0.000 0.285 58 I C 0.506 176.703 176.117 0.134 0.000 1.085 58 I CA -0.749 60.674 61.300 0.206 0.000 1.403 58 I CB 0.538 38.667 38.000 0.216 0.000 1.409 58 I HN 0.545 nan 8.210 nan 0.000 0.557 59 N N 4.182 122.952 118.700 0.116 0.000 2.441 59 N HA 0.007 4.746 4.740 -0.002 0.000 0.251 59 N C -0.071 175.446 175.510 0.013 0.000 1.242 59 N CA -0.048 53.036 53.050 0.055 0.000 0.898 59 N CB 0.074 38.591 38.487 0.049 0.000 1.100 59 N HN 0.476 nan 8.380 nan 0.000 0.443 60 N N 1.158 119.818 118.700 -0.067 0.000 2.416 60 N HA -0.062 4.677 4.740 -0.002 0.000 0.246 60 N C -0.025 175.371 175.510 -0.190 0.000 1.260 60 N CA 0.498 53.397 53.050 -0.251 0.000 0.897 60 N CB 0.057 38.253 38.487 -0.484 0.000 1.110 60 N HN 0.473 nan 8.380 nan 0.000 0.439 61 H N -1.791 117.301 119.070 0.037 0.000 3.080 61 H HA -0.153 4.402 4.556 -0.001 0.000 0.254 61 H C -0.453 174.894 175.328 0.030 0.000 1.179 61 H CA 1.164 57.230 56.048 0.030 0.000 1.144 61 H CB -2.309 27.466 29.762 0.021 0.000 1.261 61 H HN 0.376 nan 8.280 nan 0.000 0.333 62 T N 1.155 115.772 114.554 0.106 0.000 2.925 62 T HA 0.254 4.603 4.350 -0.002 0.000 0.285 62 T C 0.542 175.281 174.700 0.065 0.000 1.021 62 T CA -0.786 61.364 62.100 0.082 0.000 1.042 62 T CB 2.777 71.692 68.868 0.078 0.000 1.037 62 T HN 0.137 nan 8.240 nan 0.000 0.481 63 E N 2.826 123.056 120.200 0.050 0.000 2.180 63 E HA 0.089 4.438 4.350 -0.002 0.000 0.283 63 E C 1.229 177.838 176.600 0.014 0.000 1.061 63 E CA -0.296 56.122 56.400 0.030 0.000 0.861 63 E CB 0.503 30.216 29.700 0.021 0.000 1.056 63 E HN 0.695 nan 8.360 nan 0.000 0.407 64 I N 2.189 122.755 120.570 -0.007 0.000 2.394 64 I HA -0.180 3.989 4.170 -0.002 0.000 0.251 64 I C 1.494 177.539 176.117 -0.120 0.000 1.136 64 I CA 0.540 61.797 61.300 -0.071 0.000 1.425 64 I CB -0.168 37.766 38.000 -0.111 0.000 1.079 64 I HN 0.179 nan 8.210 nan 0.000 0.425 65 V N 1.829 121.691 119.914 -0.086 0.000 2.307 65 V HA -0.267 3.851 4.120 -0.002 0.000 0.245 65 V C 2.797 178.856 176.094 -0.059 0.000 1.045 65 V CA 2.398 64.646 62.300 -0.087 0.000 1.024 65 V CB -0.944 30.840 31.823 -0.066 0.000 0.651 65 V HN 0.478 nan 8.190 nan 0.000 0.449 66 K N 0.335 120.718 120.400 -0.028 0.000 2.063 66 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 66 K C 2.197 178.813 176.600 0.027 0.000 1.048 66 K CA 1.683 57.969 56.287 -0.002 0.000 0.928 66 K CB -0.351 32.155 32.500 0.010 0.000 0.713 66 K HN 0.422 nan 8.250 nan 0.000 0.442 67 A N 1.295 124.139 122.820 0.040 0.000 1.877 67 A HA -0.136 4.183 4.320 -0.002 0.000 0.216 67 A C 2.141 179.753 177.584 0.047 0.000 1.186 67 A CA 1.390 53.500 52.037 0.121 0.000 0.620 67 A CB -0.634 18.445 19.000 0.132 0.000 0.822 67 A HN 0.326 nan 8.150 nan 0.000 0.443 68 L N -0.297 120.877 121.223 -0.082 0.000 2.046 68 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 68 L C 2.460 179.302 176.870 -0.046 0.000 1.077 68 L CA 1.252 56.011 54.840 -0.136 0.000 0.747 68 L CB -0.646 41.275 42.059 -0.231 0.000 0.896 68 L HN 0.447 nan 8.230 nan 0.000 0.432 69 N N 0.142 118.821 118.700 -0.036 0.000 2.120 69 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 69 N C 1.874 177.383 175.510 -0.000 0.000 1.024 69 N CA 1.598 54.634 53.050 -0.023 0.000 0.852 69 N CB -0.063 38.407 38.487 -0.030 0.000 1.003 69 N HN 0.331 nan 8.380 nan 0.000 0.424 70 A N 0.831 123.682 122.820 0.050 0.000 1.902 70 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 70 A C 2.055 179.687 177.584 0.080 0.000 1.181 70 A CA 0.896 52.994 52.037 0.103 0.000 0.623 70 A CB -0.917 18.209 19.000 0.210 0.000 0.818 70 A HN 0.316 nan 8.150 nan 0.000 0.443 71 F N 0.586 120.436 119.950 -0.167 0.000 2.095 71 F HA -0.259 4.265 4.527 -0.004 0.000 0.298 71 F C 2.464 178.056 175.800 -0.346 0.000 1.104 71 F CA 1.841 59.549 58.000 -0.486 0.000 1.232 71 F CB -0.645 37.848 39.000 -0.846 0.000 0.987 71 F HN 0.305 nan 8.300 nan 0.000 0.475 72 C N 0.855 120.041 119.300 -0.190 0.000 2.425 72 C HA -0.142 4.316 4.460 -0.002 0.000 0.277 72 C C 2.687 177.541 174.990 -0.227 0.000 1.280 72 C CA 1.156 60.044 59.018 -0.216 0.000 1.744 72 C CB -1.122 26.581 27.740 -0.061 0.000 1.989 72 C HN 0.449 nan 8.230 nan 0.000 0.491 73 K N 0.709 121.017 120.400 -0.153 0.000 2.057 73 K HA -0.185 4.133 4.320 -0.002 0.000 0.206 73 K C 2.112 178.614 176.600 -0.162 0.000 1.050 73 K CA 1.357 57.575 56.287 -0.116 0.000 0.935 73 K CB -0.311 32.154 32.500 -0.059 0.000 0.715 73 K HN 0.593 nan 8.250 nan 0.000 0.439 74 E N 1.058 121.131 120.200 -0.211 0.000 2.110 74 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 74 E C 1.225 177.635 176.600 -0.316 0.000 0.988 74 E CA 1.131 57.402 56.400 -0.215 0.000 0.804 74 E CB 0.306 29.909 29.700 -0.162 0.000 0.745 74 E HN -0.001 nan 8.360 nan 0.000 0.458 75 K N -0.488 119.590 120.400 -0.536 0.000 2.404 75 K HA 0.088 4.407 4.320 -0.002 0.000 0.194 75 K C 0.768 177.199 176.600 -0.280 0.000 1.023 75 K CA 0.692 56.659 56.287 -0.532 0.000 1.094 75 K CB 0.594 32.477 32.500 -1.029 0.000 0.841 75 K HN 0.291 nan 8.250 nan 0.000 0.523 76 G N 2.498 111.169 108.800 -0.214 0.000 2.323 76 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.292 76 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.292 76 G C 0.069 174.921 174.900 -0.080 0.000 1.040 76 G CA 0.007 45.040 45.100 -0.111 0.000 0.942 76 G HN 0.315 nan 8.290 nan 0.000 0.506 77 I N 0.099 120.605 120.570 -0.106 0.000 2.452 77 I HA 0.149 4.318 4.170 -0.002 0.000 0.287 77 I C 1.897 178.008 176.117 -0.009 0.000 1.079 77 I CA -0.579 60.693 61.300 -0.045 0.000 1.387 77 I CB 0.909 38.877 38.000 -0.053 0.000 1.404 77 I HN 0.077 nan 8.210 nan 0.000 0.522 78 L N 5.025 126.261 121.223 0.022 0.000 2.095 78 L HA -0.008 4.331 4.340 -0.002 0.000 0.204 78 L C 0.882 177.794 176.870 0.070 0.000 1.080 78 L CA 0.775 55.643 54.840 0.047 0.000 0.759 78 L CB -0.300 41.795 42.059 0.060 0.000 0.914 78 L HN 0.809 nan 8.230 nan 0.000 0.439 79 S N -2.047 113.689 115.700 0.060 0.000 2.615 79 S HA 0.813 5.282 4.470 -0.002 0.000 0.269 79 S C -0.565 173.904 174.600 -0.217 0.000 1.161 79 S CA -0.178 58.054 58.200 0.053 0.000 0.817 79 S CB 2.086 65.419 63.200 0.222 0.000 1.131 79 S HN 0.290 nan 8.310 nan 0.000 0.467 80 G N 0.381 108.860 108.800 -0.534 0.000 2.345 80 G HA2 0.536 4.495 3.960 -0.002 0.000 0.285 80 G HA3 0.536 4.495 3.960 -0.002 0.000 0.285 80 G C -1.002 173.539 174.900 -0.598 0.000 1.297 80 G CA -0.031 44.353 45.100 -1.193 0.000 0.875 80 G HN 1.995 nan 8.290 nan 0.000 0.506 81 S N -1.227 114.233 115.700 -0.400 0.000 2.568 81 S HA 0.865 5.333 4.470 -0.002 0.000 0.293 81 S C -0.793 173.785 174.600 -0.037 0.000 1.089 81 S CA -0.803 57.344 58.200 -0.089 0.000 0.945 81 S CB 2.021 65.244 63.200 0.038 0.000 1.077 81 S HN 0.894 nan 8.310 nan 0.000 0.485 82 I N 1.943 122.516 120.570 0.005 0.000 2.533 82 I HA 0.496 4.665 4.170 -0.002 0.000 0.290 82 I C -0.929 175.230 176.117 0.070 0.000 1.056 82 I CA -0.669 60.645 61.300 0.024 0.000 1.057 82 I CB 1.988 39.975 38.000 -0.021 0.000 1.240 82 I HN 0.645 nan 8.210 nan 0.000 0.423 83 N N 4.041 122.813 118.700 0.120 0.000 2.287 83 N HA 0.764 5.503 4.740 -0.002 0.000 0.289 83 N C -0.651 174.976 175.510 0.196 0.000 1.066 83 N CA -0.461 52.671 53.050 0.137 0.000 0.841 83 N CB 3.082 41.615 38.487 0.078 0.000 1.599 83 N HN 0.896 nan 8.380 nan 0.000 0.476 84 G N 0.245 109.160 108.800 0.192 0.000 2.341 84 G HA2 0.554 4.513 3.960 -0.002 0.000 0.299 84 G HA3 0.554 4.513 3.960 -0.002 0.000 0.299 84 G C -1.663 173.138 174.900 -0.165 0.000 1.274 84 G CA -0.658 44.395 45.100 -0.079 0.000 0.853 84 G HN 0.571 nan 8.290 nan 0.000 0.493 85 I N -3.130 117.162 120.570 -0.463 0.000 3.191 85 I HA 1.011 5.180 4.170 -0.002 0.000 0.313 85 I C 0.170 176.065 176.117 -0.370 0.000 1.193 85 I CA -0.685 60.453 61.300 -0.269 0.000 0.968 85 I CB 2.052 39.955 38.000 -0.162 0.000 1.262 85 I HN 1.830 nan 8.210 nan 0.000 0.456 86 G N 1.050 109.753 108.800 -0.161 0.000 2.327 86 G HA2 0.637 4.596 3.960 -0.002 0.000 0.291 86 G HA3 0.637 4.596 3.960 -0.002 0.000 0.291 86 G C -2.189 172.694 174.900 -0.028 0.000 1.290 86 G CA -0.190 44.846 45.100 -0.106 0.000 0.857 86 G HN 1.295 nan 8.290 nan 0.000 0.520 87 A N -0.476 122.339 122.820 -0.009 0.000 2.386 87 A HA 0.940 5.259 4.320 -0.002 0.000 0.311 87 A C -0.303 177.292 177.584 0.019 0.000 1.068 87 A CA -0.271 51.767 52.037 0.000 0.000 0.743 87 A CB 1.071 20.064 19.000 -0.012 0.000 1.258 87 A HN 2.003 nan 8.150 nan 0.000 0.429 88 I N -1.590 118.993 120.570 0.023 0.000 3.074 88 I HA 0.875 5.043 4.170 -0.002 0.000 0.310 88 I C 0.381 176.519 176.117 0.035 0.000 1.153 88 I CA -0.873 60.449 61.300 0.037 0.000 0.993 88 I CB 2.445 40.474 38.000 0.048 0.000 1.237 88 I HN 0.595 nan 8.210 nan 0.000 0.443 89 G N 1.495 110.325 108.800 0.049 0.000 3.228 89 G HA2 0.293 4.252 3.960 -0.002 0.000 0.245 89 G HA3 0.293 4.252 3.960 -0.002 0.000 0.245 89 G C -0.074 174.862 174.900 0.060 0.000 1.051 89 G CA 0.112 45.243 45.100 0.052 0.000 0.809 89 G HN 0.746 nan 8.290 nan 0.000 0.531 90 E N -0.366 119.873 120.200 0.065 0.000 2.363 90 E HA 0.522 4.870 4.350 -0.002 0.000 0.281 90 E C -2.357 174.292 176.600 0.083 0.000 0.953 90 E CA -0.746 55.700 56.400 0.075 0.000 0.778 90 E CB 2.400 32.134 29.700 0.057 0.000 1.220 90 E HN 0.026 nan 8.360 nan 0.000 0.431 91 L N 2.408 123.704 121.223 0.122 0.000 2.493 91 L HA 0.546 4.885 4.340 -0.002 0.000 0.265 91 L C -1.595 175.374 176.870 0.164 0.000 0.954 91 L CA 0.003 54.920 54.840 0.128 0.000 0.844 91 L CB 2.396 44.536 42.059 0.135 0.000 1.302 91 L HN 0.493 nan 8.230 nan 0.000 0.405 92 T N 5.870 120.481 114.554 0.095 0.000 2.786 92 T HA 0.656 5.004 4.350 -0.002 0.000 0.283 92 T C -0.460 174.271 174.700 0.052 0.000 0.992 92 T CA -0.304 61.839 62.100 0.072 0.000 0.954 92 T CB 0.825 69.703 68.868 0.015 0.000 0.934 92 T HN 0.436 nan 8.240 nan 0.000 0.440 93 L N 2.734 124.018 121.223 0.103 0.000 2.330 93 L HA 0.697 5.036 4.340 -0.002 0.000 0.271 93 L C 0.226 177.134 176.870 0.063 0.000 1.013 93 L CA -1.131 53.752 54.840 0.073 0.000 0.816 93 L CB 2.009 44.169 42.059 0.167 0.000 1.287 93 L HN 0.413 nan 8.230 nan 0.000 0.435 94 R N 1.405 121.924 120.500 0.033 0.000 2.599 94 R HA 0.506 4.845 4.340 -0.002 0.000 0.295 94 R C -1.871 174.588 176.300 0.264 0.000 0.963 94 R CA -0.496 55.677 56.100 0.122 0.000 0.883 94 R CB 1.635 31.978 30.300 0.072 0.000 1.171 94 R HN 0.467 nan 8.270 nan 0.000 0.450 95 F N 5.090 125.122 119.950 0.138 0.000 2.460 95 F HA 0.397 4.923 4.527 -0.002 0.000 0.341 95 F C -1.524 174.392 175.800 0.192 0.000 1.130 95 F CA -0.934 57.156 58.000 0.151 0.000 0.962 95 F CB 1.026 40.081 39.000 0.092 0.000 1.171 95 F HN 0.500 nan 8.300 nan 0.000 0.436 96 F N 6.982 126.730 119.950 -0.337 0.000 2.411 96 F HA 0.357 4.883 4.527 -0.001 0.000 0.355 96 F C -0.158 175.478 175.800 -0.274 0.000 1.117 96 F CA -0.539 57.342 58.000 -0.197 0.000 1.139 96 F CB 0.377 39.280 39.000 -0.161 0.000 1.120 96 F HN 0.427 nan 8.300 nan 0.000 0.493 97 N N 8.007 126.375 118.700 -0.554 0.000 2.420 97 N HA 0.299 5.038 4.740 -0.002 0.000 0.249 97 N C -1.988 173.086 175.510 -0.726 0.000 1.033 97 N CA -2.181 50.629 53.050 -0.401 0.000 0.944 97 N CB 1.358 39.746 38.487 -0.164 0.000 1.113 97 N HN 0.332 nan 8.380 nan 0.000 0.502 98 P HA 0.012 nan 4.420 nan 0.000 0.226 98 P C 0.077 177.270 177.300 -0.178 0.000 1.153 98 P CA 1.253 64.195 63.100 -0.265 0.000 0.777 98 P CB 0.148 31.834 31.700 -0.023 0.000 0.794 105 D N 0.530 120.973 120.400 0.073 0.000 2.198 105 D HA 0.720 5.359 4.640 -0.002 0.000 0.247 105 D C -0.269 176.035 176.300 0.006 0.000 1.010 105 D CA -0.248 53.782 54.000 0.049 0.000 0.880 105 D CB 2.218 43.033 40.800 0.025 0.000 1.209 105 D HN 0.561 nan 8.370 nan 0.000 0.451 106 K N 0.125 120.520 120.400 -0.009 0.000 2.501 106 K HA 0.474 4.792 4.320 -0.002 0.000 0.252 106 K C -1.452 175.053 176.600 -0.160 0.000 0.934 106 K CA -0.509 55.699 56.287 -0.133 0.000 0.797 106 K CB 1.607 33.987 32.500 -0.201 0.000 1.270 106 K HN 0.243 nan 8.250 nan 0.000 0.431 107 T N 3.725 118.126 114.554 -0.256 0.000 2.779 107 T HA 0.470 4.819 4.350 -0.002 0.000 0.280 107 T C -0.996 173.493 174.700 -0.351 0.000 0.987 107 T CA -0.345 61.655 62.100 -0.166 0.000 0.966 107 T CB 0.155 68.977 68.868 -0.077 0.000 0.933 107 T HN 0.273 nan 8.240 nan 0.000 0.442 108 F N 2.441 122.388 119.950 -0.005 0.000 2.436 108 F HA 0.526 5.052 4.527 -0.002 0.000 0.340 108 F C 1.080 176.878 175.800 -0.003 0.000 1.113 108 F CA -1.000 56.997 58.000 -0.005 0.000 1.022 108 F CB 1.300 40.297 39.000 -0.006 0.000 1.128 108 F HN 0.212 nan 8.300 nan 0.000 0.466 109 R N 3.648 124.228 120.500 0.134 0.000 2.415 109 R HA 0.390 4.729 4.340 -0.002 0.000 0.292 109 R C -1.100 175.243 176.300 0.073 0.000 1.295 109 R CA -0.552 55.594 56.100 0.078 0.000 1.137 109 R CB 1.236 31.555 30.300 0.031 0.000 1.135 109 R HN 0.875 nan 8.270 nan 0.000 0.560 110 E N 0.852 121.096 120.200 0.074 0.000 2.417 110 E HA 0.087 4.436 4.350 -0.002 0.000 0.280 110 E C -1.408 175.212 176.600 0.033 0.000 1.112 110 E CA -1.068 55.361 56.400 0.049 0.000 0.863 110 E CB 0.766 30.499 29.700 0.055 0.000 1.346 110 E HN 0.053 nan 8.360 nan 0.000 0.443 114 I N 2.650 123.223 120.570 0.004 0.000 2.347 114 I HA -0.028 4.141 4.170 -0.002 0.000 0.294 114 I C 1.740 177.862 176.117 0.009 0.000 1.090 114 I CA 0.269 61.581 61.300 0.021 0.000 1.314 114 I CB 0.372 38.409 38.000 0.061 0.000 1.423 114 I HN 0.487 nan 8.210 nan 0.000 0.503 115 S N 4.319 120.025 115.700 0.011 0.000 2.436 115 S HA -0.032 4.437 4.470 -0.002 0.000 0.228 115 S C 0.593 175.202 174.600 0.016 0.000 1.014 115 S CA 0.191 58.397 58.200 0.010 0.000 0.950 115 S CB -0.115 63.094 63.200 0.015 0.000 0.784 115 S HN 0.763 nan 8.310 nan 0.000 0.504 116 N N -0.938 117.782 118.700 0.034 0.000 2.516 116 N HA 0.476 5.215 4.740 -0.002 0.000 0.268 116 N C -1.953 173.607 175.510 0.084 0.000 1.096 116 N CA -0.623 52.456 53.050 0.050 0.000 0.954 116 N CB 1.714 40.228 38.487 0.044 0.000 1.676 116 N HN 0.289 nan 8.380 nan 0.000 0.490 117 L N 2.537 123.835 121.223 0.124 0.000 2.356 117 L HA 0.773 5.112 4.340 -0.002 0.000 0.277 117 L C -1.192 175.753 176.870 0.125 0.000 0.996 117 L CA -0.181 54.751 54.840 0.153 0.000 0.822 117 L CB 1.890 44.107 42.059 0.262 0.000 1.256 117 L HN 0.631 nan 8.230 nan 0.000 0.413 118 T N 3.165 117.770 114.554 0.085 0.000 2.952 118 T HA 0.856 5.204 4.350 -0.002 0.000 0.305 118 T C -0.564 174.132 174.700 -0.007 0.000 1.064 118 T CA 0.055 62.184 62.100 0.048 0.000 1.008 118 T CB 1.513 70.404 68.868 0.038 0.000 1.078 118 T HN 0.956 nan 8.240 nan 0.000 0.459 119 G N 2.991 111.782 108.800 -0.016 0.000 2.548 119 G HA2 0.601 4.560 3.960 -0.002 0.000 0.301 119 G HA3 0.601 4.560 3.960 -0.002 0.000 0.301 119 G C -1.867 173.032 174.900 -0.002 0.000 1.349 119 G CA -0.840 44.226 45.100 -0.056 0.000 0.792 119 G HN 0.992 nan 8.290 nan 0.000 0.481 120 N N -1.790 116.927 118.700 0.028 0.000 2.571 120 N HA 0.749 5.488 4.740 -0.002 0.000 0.273 120 N C -1.280 174.303 175.510 0.122 0.000 1.340 120 N CA -0.882 52.227 53.050 0.099 0.000 0.789 120 N CB 1.966 40.578 38.487 0.208 0.000 1.514 120 N HN 0.549 nan 8.380 nan 0.000 0.499 121 I N 0.117 120.756 120.570 0.115 0.000 2.509 121 I HA 0.663 4.831 4.170 -0.002 0.000 0.293 121 I C -0.264 175.968 176.117 0.190 0.000 1.020 121 I CA -0.435 60.934 61.300 0.115 0.000 1.088 121 I CB 1.834 39.846 38.000 0.020 0.000 1.267 121 I HN 0.920 nan 8.210 nan 0.000 0.430 122 S N 3.061 118.895 115.700 0.224 0.000 2.873 122 S HA 0.817 5.286 4.470 -0.002 0.000 0.303 122 S C -0.656 174.051 174.600 0.178 0.000 1.222 122 S CA -0.462 57.873 58.200 0.225 0.000 0.923 122 S CB 1.679 65.059 63.200 0.301 0.000 1.286 122 S HN 0.714 nan 8.310 nan 0.000 0.571 126 E N -0.711 119.504 120.200 0.025 0.000 3.799 126 E HA -0.286 4.062 4.350 -0.002 0.000 0.320 126 E C -0.597 176.022 176.600 0.031 0.000 0.760 126 E CA 1.017 57.432 56.400 0.026 0.000 1.153 126 E CB -0.777 28.934 29.700 0.017 0.000 1.589 126 E HN 0.586 nan 8.360 nan 0.000 0.448 127 Q N 1.030 120.855 119.800 0.043 0.000 2.256 127 Q HA 0.402 4.740 4.340 -0.002 0.000 0.254 127 Q C 0.008 176.054 176.000 0.077 0.000 0.916 127 Q CA -0.479 55.353 55.803 0.048 0.000 0.932 127 Q CB 2.013 30.780 28.738 0.048 0.000 1.207 127 Q HN -0.064 nan 8.270 nan 0.000 0.426 128 V N 3.214 123.161 119.914 0.055 0.000 2.644 128 V HA -0.173 3.946 4.120 -0.002 0.000 0.305 128 V C -0.614 175.549 176.094 0.115 0.000 1.053 128 V CA 0.905 63.245 62.300 0.067 0.000 1.186 128 V CB -0.494 31.339 31.823 0.016 0.000 0.895 128 V HN 0.582 nan 8.190 nan 0.000 0.490 129 Y N 5.832 126.140 120.300 0.014 0.000 2.326 129 Y HA 0.584 5.132 4.550 -0.003 0.000 0.329 129 Y C -0.442 175.475 175.900 0.029 0.000 0.973 129 Y CA -0.809 57.300 58.100 0.014 0.000 1.162 129 Y CB 1.266 39.730 38.460 0.007 0.000 1.147 129 Y HN 0.499 nan 8.280 nan 0.000 0.456 130 L N 5.988 127.126 121.223 -0.143 0.000 2.309 130 L HA 0.438 4.776 4.340 -0.002 0.000 0.282 130 L C -0.611 176.246 176.870 -0.021 0.000 1.036 130 L CA -0.739 54.084 54.840 -0.027 0.000 0.806 130 L CB 1.525 43.552 42.059 -0.053 0.000 1.220 130 L HN 0.660 nan 8.230 nan 0.000 0.429 131 H N 4.674 123.750 119.070 0.010 0.000 2.860 131 H HA 0.543 5.097 4.556 -0.002 0.000 0.312 131 H C -1.507 173.845 175.328 0.040 0.000 0.995 131 H CA -0.708 55.355 56.048 0.025 0.000 1.311 131 H CB 1.066 30.840 29.762 0.019 0.000 1.478 131 H HN 0.451 nan 8.280 nan 0.000 0.508 132 L N 5.640 126.982 121.223 0.199 0.000 2.385 132 L HA 0.423 4.762 4.340 -0.002 0.000 0.273 132 L C -0.348 176.720 176.870 0.331 0.000 0.990 132 L CA -0.707 54.206 54.840 0.122 0.000 0.821 132 L CB 2.352 44.458 42.059 0.078 0.000 1.279 132 L HN 0.654 nan 8.230 nan 0.000 0.412 133 H N 2.953 122.021 119.070 -0.004 0.000 2.737 133 H HA 0.706 5.261 4.556 -0.001 0.000 0.358 133 H C -1.045 174.305 175.328 0.037 0.000 1.187 133 H CA -0.903 55.169 56.048 0.040 0.000 1.221 133 H CB 3.519 33.279 29.762 -0.005 0.000 1.799 133 H HN 0.410 nan 8.280 nan 0.000 0.568 134 I N 0.407 121.065 120.570 0.147 0.000 2.918 134 I HA 0.198 4.367 4.170 -0.002 0.000 0.301 134 I C -1.229 174.922 176.117 0.057 0.000 1.312 134 I CA -0.275 61.079 61.300 0.090 0.000 1.007 134 I CB 2.520 40.560 38.000 0.066 0.000 1.281 134 I HN 0.534 nan 8.210 nan 0.000 0.440 135 T N 5.644 120.225 114.554 0.046 0.000 2.841 135 T HA 0.611 4.960 4.350 -0.002 0.000 0.285 135 T C -0.826 173.875 174.700 0.002 0.000 0.991 135 T CA -0.527 61.584 62.100 0.019 0.000 0.966 135 T CB 1.623 70.507 68.868 0.028 0.000 0.962 135 T HN 0.476 nan 8.240 nan 0.000 0.438 136 V N 0.267 120.161 119.914 -0.033 0.000 3.001 136 V HA 1.069 5.188 4.120 -0.002 0.000 0.314 136 V C 0.040 176.099 176.094 -0.058 0.000 1.099 136 V CA -0.949 61.324 62.300 -0.045 0.000 0.989 136 V CB 1.885 33.664 31.823 -0.073 0.000 1.040 136 V HN 0.979 nan 8.190 nan 0.000 0.434 137 G N 1.924 110.696 108.800 -0.046 0.000 2.415 137 G HA2 0.678 4.637 3.960 -0.002 0.000 0.327 137 G HA3 0.678 4.637 3.960 -0.002 0.000 0.327 137 G C -0.522 174.322 174.900 -0.093 0.000 1.182 137 G CA -1.017 44.054 45.100 -0.048 0.000 0.924 137 G HN 0.887 nan 8.290 nan 0.000 0.470 138 R N 0.461 120.889 120.500 -0.119 0.000 2.541 138 R HA 0.344 4.683 4.340 -0.002 0.000 0.254 138 R C 1.853 178.010 176.300 -0.239 0.000 1.130 138 R CA -0.029 55.985 56.100 -0.144 0.000 1.152 138 R CB 0.752 30.982 30.300 -0.118 0.000 1.222 138 R HN 0.621 nan 8.270 nan 0.000 0.579 139 S N -0.080 115.487 115.700 -0.221 0.000 2.474 139 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 139 S C 0.971 175.306 174.600 -0.442 0.000 0.997 139 S CA 1.391 59.401 58.200 -0.316 0.000 0.949 139 S CB -0.261 62.837 63.200 -0.170 0.000 0.766 139 S HN 0.751 nan 8.310 nan 0.000 0.517 140 D N -0.738 119.498 120.400 -0.274 0.000 2.342 140 D HA 0.015 4.654 4.640 -0.002 0.000 0.221 140 D C 0.101 176.410 176.300 0.014 0.000 1.101 140 D CA -0.488 53.437 54.000 -0.124 0.000 0.837 140 D CB -0.863 39.930 40.800 -0.012 0.000 0.938 140 D HN 0.458 nan 8.370 nan 0.000 0.508 141 Y N -0.575 119.717 120.300 -0.014 0.000 4.929 141 Y HA -0.324 4.225 4.550 -0.002 0.000 0.253 141 Y C 0.914 176.802 175.900 -0.021 0.000 0.946 141 Y CA 0.603 58.693 58.100 -0.016 0.000 1.905 141 Y CB -2.622 35.832 38.460 -0.011 0.000 1.400 141 Y HN 0.234 nan 8.280 nan 0.000 0.531 142 S N 0.804 116.540 115.700 0.059 0.000 2.579 142 S HA 0.708 5.177 4.470 -0.002 0.000 0.275 142 S C 0.375 174.966 174.600 -0.016 0.000 1.345 142 S CA -0.362 57.851 58.200 0.023 0.000 1.031 142 S CB 1.832 65.034 63.200 0.003 0.000 0.892 142 S HN 0.894 nan 8.310 nan 0.000 0.529 143 A N 2.696 125.504 122.820 -0.019 0.000 2.312 143 A HA 0.736 5.054 4.320 -0.002 0.000 0.326 143 A C -0.322 177.216 177.584 -0.078 0.000 1.172 143 A CA -0.994 51.018 52.037 -0.041 0.000 0.821 143 A CB 0.384 19.378 19.000 -0.011 0.000 1.166 143 A HN 0.875 nan 8.150 nan 0.000 0.493 144 L N 1.115 122.260 121.223 -0.129 0.000 2.334 144 L HA 0.855 5.194 4.340 -0.002 0.000 0.273 144 L C 0.241 177.054 176.870 -0.096 0.000 1.013 144 L CA -0.530 54.208 54.840 -0.170 0.000 0.816 144 L CB 2.064 43.886 42.059 -0.395 0.000 1.278 144 L HN 0.842 nan 8.230 nan 0.000 0.431 145 A N 1.065 123.856 122.820 -0.048 0.000 2.574 145 A HA 0.961 5.280 4.320 -0.002 0.000 0.297 145 A C -0.484 177.117 177.584 0.029 0.000 1.062 145 A CA 0.139 52.176 52.037 -0.000 0.000 0.686 145 A CB 1.965 20.981 19.000 0.027 0.000 1.285 145 A HN 0.906 nan 8.150 nan 0.000 0.403 146 G N -0.333 108.472 108.800 0.008 0.000 2.336 146 G HA2 0.471 4.429 3.960 -0.002 0.000 0.286 146 G HA3 0.471 4.429 3.960 -0.002 0.000 0.286 146 G C -1.415 173.375 174.900 -0.185 0.000 1.269 146 G CA -0.285 44.798 45.100 -0.028 0.000 0.873 146 G HN 1.812 nan 8.290 nan 0.000 0.494 147 H N 0.095 118.962 119.070 -0.339 0.000 2.800 147 H HA 0.624 5.179 4.556 -0.002 0.000 0.291 147 H C -0.084 175.217 175.328 -0.045 0.000 1.076 147 H CA -0.581 55.261 56.048 -0.343 0.000 1.452 147 H CB 0.974 30.602 29.762 -0.223 0.000 1.461 147 H HN 0.542 nan 8.280 nan 0.000 0.488 148 L N 6.182 127.371 121.223 -0.056 0.000 2.360 148 L HA 0.136 4.475 4.340 -0.002 0.000 0.276 148 L C -0.199 176.522 176.870 -0.248 0.000 1.121 148 L CA 0.321 55.097 54.840 -0.107 0.000 0.845 148 L CB 0.209 42.276 42.059 0.013 0.000 1.143 148 L HN 0.894 nan 8.230 nan 0.000 0.452 149 L N 2.605 123.705 121.223 -0.205 0.000 2.433 149 L HA 0.345 4.684 4.340 -0.002 0.000 0.200 149 L C 0.655 177.480 176.870 -0.075 0.000 1.059 149 L CA 0.329 55.073 54.840 -0.160 0.000 0.835 149 L CB 0.084 42.058 42.059 -0.140 0.000 1.076 149 L HN 0.707 nan 8.230 nan 0.000 0.481 150 S N -0.773 114.903 115.700 -0.041 0.000 2.537 150 S HA 0.797 5.266 4.470 -0.002 0.000 0.270 150 S C -1.744 172.859 174.600 0.005 0.000 1.142 150 S CA -0.177 58.013 58.200 -0.018 0.000 0.870 150 S CB 2.109 65.302 63.200 -0.010 0.000 1.112 150 S HN 0.183 nan 8.310 nan 0.000 0.466 151 A N 3.518 126.344 122.820 0.010 0.000 2.517 151 A HA 0.692 5.011 4.320 -0.002 0.000 0.297 151 A C -1.544 176.062 177.584 0.037 0.000 1.050 151 A CA -0.595 51.461 52.037 0.032 0.000 0.694 151 A CB 1.094 20.116 19.000 0.038 0.000 1.277 151 A HN 0.694 nan 8.150 nan 0.000 0.400 152 I N 2.201 122.800 120.570 0.049 0.000 2.312 152 I HA 0.260 4.429 4.170 -0.002 0.000 0.290 152 I C 0.621 176.776 176.117 0.063 0.000 1.008 152 I CA -0.110 61.226 61.300 0.059 0.000 1.226 152 I CB 1.167 39.206 38.000 0.065 0.000 1.371 152 I HN 0.929 nan 8.210 nan 0.000 0.468 153 Q N 5.405 125.241 119.800 0.060 0.000 2.337 153 Q HA 0.043 4.382 4.340 -0.002 0.000 0.270 153 Q C -0.417 175.586 176.000 0.005 0.000 1.002 153 Q CA 0.442 56.269 55.803 0.040 0.000 0.888 153 Q CB 0.600 29.360 28.738 0.037 0.000 1.222 153 Q HN 0.538 nan 8.270 nan 0.000 0.400 154 N N 2.449 121.144 118.700 -0.009 0.000 2.726 154 N HA 0.411 5.150 4.740 -0.002 0.000 0.253 154 N C -0.950 174.536 175.510 -0.040 0.000 1.530 154 N CA 0.732 53.768 53.050 -0.023 0.000 0.772 154 N CB 0.925 39.440 38.487 0.047 0.000 1.220 154 N HN 0.824 nan 8.380 nan 0.000 0.508 155 G N 0.417 109.164 108.800 -0.087 0.000 2.286 155 G HA2 0.370 4.329 3.960 -0.002 0.000 0.118 155 G HA3 0.370 4.329 3.960 -0.002 0.000 0.118 155 G C -1.241 173.621 174.900 -0.064 0.000 1.267 155 G CA -0.144 44.919 45.100 -0.062 0.000 1.171 155 G HN 0.585 nan 8.290 nan 0.000 0.465 156 A N -0.687 122.105 122.820 -0.047 0.000 2.264 156 A HA 0.897 5.216 4.320 -0.002 0.000 0.304 156 A C 0.465 178.023 177.584 -0.043 0.000 1.100 156 A CA 0.444 52.452 52.037 -0.049 0.000 0.839 156 A CB 1.276 20.238 19.000 -0.063 0.000 1.121 156 A HN 2.408 nan 8.150 nan 0.000 0.496 157 G N 0.429 109.202 108.800 -0.046 0.000 2.564 157 G HA2 0.532 4.491 3.960 -0.002 0.000 0.282 157 G HA3 0.532 4.491 3.960 -0.002 0.000 0.282 157 G C -1.294 173.488 174.900 -0.196 0.000 1.469 157 G CA -0.365 44.718 45.100 -0.027 0.000 1.185 157 G HN 0.617 nan 8.290 nan 0.000 0.585 158 E N 1.847 121.637 120.200 -0.682 0.000 2.186 158 E HA 0.489 4.837 4.350 -0.002 0.000 0.255 158 E C -1.280 174.833 176.600 -0.811 0.000 0.881 158 E CA -0.473 55.630 56.400 -0.496 0.000 0.752 158 E CB 1.809 31.327 29.700 -0.303 0.000 1.176 158 E HN 0.358 nan 8.360 nan 0.000 0.421 159 F N 0.986 120.899 119.950 -0.062 0.000 2.551 159 F HA 0.413 4.939 4.527 -0.003 0.000 0.316 159 F C -0.160 175.591 175.800 -0.082 0.000 1.089 159 F CA -1.155 56.799 58.000 -0.076 0.000 0.915 159 F CB 1.499 40.432 39.000 -0.111 0.000 1.186 159 F HN 0.062 nan 8.300 nan 0.000 0.456 160 V N 3.634 123.612 119.914 0.107 0.000 2.370 160 V HA 0.481 4.600 4.120 -0.002 0.000 0.283 160 V C -0.573 175.560 176.094 0.066 0.000 1.023 160 V CA -0.765 61.574 62.300 0.064 0.000 0.857 160 V CB 1.514 33.364 31.823 0.045 0.000 0.985 160 V HN 0.526 nan 8.190 nan 0.000 0.443 161 V N 4.681 124.632 119.914 0.063 0.000 2.334 161 V HA 0.368 4.487 4.120 -0.002 0.000 0.281 161 V C 0.108 176.274 176.094 0.120 0.000 1.016 161 V CA -0.561 61.784 62.300 0.076 0.000 0.832 161 V CB 1.511 33.380 31.823 0.078 0.000 0.999 161 V HN 0.953 nan 8.190 nan 0.000 0.439 162 E N 3.459 123.680 120.200 0.035 0.000 2.200 162 E HA 0.250 4.599 4.350 -0.002 0.000 0.283 162 E C -1.009 175.544 176.600 -0.078 0.000 1.015 162 E CA -0.606 55.803 56.400 0.014 0.000 0.819 162 E CB 1.075 30.801 29.700 0.044 0.000 1.081 162 E HN 0.697 nan 8.360 nan 0.000 0.397 163 D N 4.108 124.521 120.400 0.023 0.000 2.317 163 D HA 0.048 4.687 4.640 -0.002 0.000 0.234 163 D C -0.244 176.117 176.300 0.103 0.000 1.112 163 D CA -0.289 53.729 54.000 0.030 0.000 0.840 163 D CB 0.480 41.369 40.800 0.148 0.000 1.078 163 D HN 0.449 nan 8.370 nan 0.000 0.486 164 Y N 1.751 122.084 120.300 0.056 0.000 2.544 164 Y HA 0.054 4.601 4.550 -0.004 0.000 0.286 164 Y C 1.578 177.490 175.900 0.020 0.000 1.141 164 Y CA -0.362 57.755 58.100 0.028 0.000 1.299 164 Y CB -0.519 37.952 38.460 0.020 0.000 1.030 164 Y HN 0.414 nan 8.280 nan 0.000 0.543 165 S N 0.596 116.396 115.700 0.166 0.000 3.587 165 S HA -0.175 4.294 4.470 -0.002 0.000 0.337 165 S C -0.362 174.292 174.600 0.090 0.000 1.119 165 S CA 0.794 59.055 58.200 0.102 0.000 0.976 165 S CB -1.336 61.910 63.200 0.076 0.000 0.922 165 S HN 0.479 nan 8.310 nan 0.000 0.503 166 E N 0.290 120.559 120.200 0.116 0.000 2.308 166 E HA 0.288 4.636 4.350 -0.002 0.000 0.275 166 E C 0.014 176.672 176.600 0.096 0.000 0.890 166 E CA -0.780 55.672 56.400 0.087 0.000 0.754 166 E CB 1.614 31.358 29.700 0.073 0.000 1.207 166 E HN 0.343 nan 8.360 nan 0.000 0.426 167 R N 2.990 123.532 120.500 0.070 0.000 2.449 167 R HA 0.285 4.624 4.340 -0.002 0.000 0.296 167 R C -0.396 175.961 176.300 0.095 0.000 1.047 167 R CA 0.359 56.504 56.100 0.075 0.000 1.018 167 R CB 0.227 30.560 30.300 0.054 0.000 0.962 167 R HN 0.452 nan 8.270 nan 0.000 0.428 168 I N 3.222 123.865 120.570 0.122 0.000 2.500 168 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 168 I C -0.558 175.641 176.117 0.137 0.000 1.063 168 I CA -0.480 60.914 61.300 0.158 0.000 1.062 168 I CB 2.229 40.348 38.000 0.198 0.000 1.223 168 I HN 0.604 nan 8.210 nan 0.000 0.435 169 S N 5.388 121.145 115.700 0.095 0.000 2.718 169 S HA 0.696 5.165 4.470 -0.002 0.000 0.300 169 S C -0.311 174.285 174.600 -0.007 0.000 1.117 169 S CA -0.767 57.453 58.200 0.034 0.000 1.002 169 S CB 1.998 65.205 63.200 0.012 0.000 1.092 169 S HN 0.503 nan 8.310 nan 0.000 0.542 170 R N -0.094 120.351 120.500 -0.092 0.000 2.854 170 R HA 0.688 5.026 4.340 -0.002 0.000 0.271 170 R C -1.261 174.956 176.300 -0.138 0.000 0.994 170 R CA -0.681 55.317 56.100 -0.169 0.000 0.945 170 R CB 2.035 32.117 30.300 -0.364 0.000 1.194 170 R HN 0.492 nan 8.270 nan 0.000 0.476 171 T N 1.197 115.672 114.554 -0.131 0.000 2.881 171 T HA 0.166 4.515 4.350 -0.002 0.000 0.290 171 T C -1.373 173.295 174.700 -0.054 0.000 1.000 171 T CA -0.574 61.485 62.100 -0.069 0.000 0.978 171 T CB 0.754 69.584 68.868 -0.063 0.000 0.997 171 T HN 0.380 nan 8.240 nan 0.000 0.443 172 Y N 4.149 124.380 120.300 -0.114 0.000 2.632 172 Y HA 0.201 4.750 4.550 -0.002 0.000 0.329 172 Y C 0.506 176.359 175.900 -0.078 0.000 1.174 172 Y CA -0.327 57.714 58.100 -0.099 0.000 1.469 172 Y CB 0.322 38.741 38.460 -0.067 0.000 1.242 172 Y HN 0.514 nan 8.280 nan 0.000 0.540 173 N N 8.990 127.308 118.700 -0.637 0.000 2.485 173 N HA 0.231 4.970 4.740 -0.002 0.000 0.243 173 N C -2.173 172.866 175.510 -0.786 0.000 0.987 173 N CA -2.365 50.379 53.050 -0.510 0.000 0.940 173 N CB 1.480 39.777 38.487 -0.316 0.000 1.122 173 N HN 0.406 nan 8.380 nan 0.000 0.509 174 P HA -0.013 nan 4.420 nan 0.000 0.225 174 P C 0.227 177.434 177.300 -0.155 0.000 1.156 174 P CA 0.744 63.655 63.100 -0.314 0.000 0.787 174 P CB 0.654 32.361 31.700 0.012 0.000 0.802 175 D N 0.048 120.365 120.400 -0.139 0.000 2.144 175 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 175 D C 2.047 178.312 176.300 -0.060 0.000 0.978 175 D CA 1.040 54.997 54.000 -0.073 0.000 0.833 175 D CB -0.434 40.329 40.800 -0.061 0.000 0.961 175 D HN 0.265 nan 8.370 nan 0.000 0.470 176 L N -0.994 120.162 121.223 -0.112 0.000 2.408 176 L HA 0.216 4.555 4.340 -0.002 0.000 0.215 176 L C 1.432 178.315 176.870 0.022 0.000 1.081 176 L CA 0.477 55.294 54.840 -0.040 0.000 0.840 176 L CB -0.036 41.970 42.059 -0.088 0.000 1.002 176 L HN 0.103 nan 8.230 nan 0.000 0.468 177 G N 1.291 110.008 108.800 -0.139 0.000 2.160 177 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.244 177 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.244 177 G C -0.158 174.699 174.900 -0.071 0.000 1.022 177 G CA 0.071 45.177 45.100 0.010 0.000 0.741 177 G HN 0.215 nan 8.290 nan 0.000 0.508 178 L N -0.546 120.499 121.223 -0.298 0.000 2.371 178 L HA 0.510 4.849 4.340 -0.002 0.000 0.262 178 L C -0.543 176.186 176.870 -0.235 0.000 1.006 178 L CA -1.299 53.373 54.840 -0.280 0.000 0.818 178 L CB 1.810 43.659 42.059 -0.350 0.000 1.354 178 L HN -0.037 nan 8.230 nan 0.000 0.415 179 N N 3.147 121.745 118.700 -0.171 0.000 2.420 179 N HA 0.396 5.135 4.740 -0.002 0.000 0.249 179 N C -0.858 174.456 175.510 -0.326 0.000 1.033 179 N CA -0.303 52.624 53.050 -0.204 0.000 0.944 179 N CB 1.537 39.867 38.487 -0.261 0.000 1.113 179 N HN 0.298 nan 8.380 nan 0.000 0.502 180 I N 2.555 122.959 120.570 -0.276 0.000 2.460 180 I HA 0.237 4.406 4.170 -0.002 0.000 0.298 180 I C 0.341 176.312 176.117 -0.243 0.000 0.989 180 I CA -0.776 60.362 61.300 -0.269 0.000 1.173 180 I CB 0.502 38.381 38.000 -0.201 0.000 1.338 180 I HN 0.295 nan 8.210 nan 0.000 0.456 181 Y N 3.320 123.427 120.300 -0.322 0.000 2.811 181 Y HA -0.048 4.501 4.550 -0.001 0.000 0.334 181 Y C 0.781 176.330 175.900 -0.585 0.000 1.247 181 Y CA 0.559 58.364 58.100 -0.493 0.000 1.526 181 Y CB -0.064 37.984 38.460 -0.688 0.000 1.284 181 Y HN 0.384 nan 8.280 nan 0.000 0.586 182 D N 3.306 123.494 120.400 -0.352 0.000 2.375 182 D HA 0.161 4.800 4.640 -0.002 0.000 0.259 182 D C -0.318 175.859 176.300 -0.205 0.000 1.235 182 D CA -0.380 53.457 54.000 -0.271 0.000 0.924 182 D CB -0.098 40.624 40.800 -0.130 0.000 1.143 182 D HN 0.233 nan 8.370 nan 0.000 0.529 183 F N 0.971 120.910 119.950 -0.019 0.000 2.661 183 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 183 F C 2.083 177.863 175.800 -0.033 0.000 1.137 183 F CA 0.364 58.333 58.000 -0.050 0.000 1.454 183 F CB 0.110 39.061 39.000 -0.081 0.000 1.103 183 F HN 0.307 nan 8.300 nan 0.000 0.577 184 E N 0.604 120.871 120.200 0.111 0.000 2.400 184 E HA 0.015 4.364 4.350 -0.002 0.000 0.195 184 E C 1.097 177.720 176.600 0.038 0.000 1.012 184 E CA 0.074 56.513 56.400 0.065 0.000 0.875 184 E CB -0.112 29.614 29.700 0.043 0.000 0.859 184 E HN 0.479 nan 8.360 nan 0.000 0.498 185 R N 0.000 120.515 120.500 0.026 0.000 2.786 185 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 185 R CA 0.000 56.109 56.100 0.015 0.000 0.921 185 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535