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 1bch_1_2 DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDQPDDWYGH GLGGGEDcVH IVDNGLWNDI ScQASHTAVc DATA SEQUENCE EFPA 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 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N -0.415 120.154 120.570 -0.002 0.000 2.361 74 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 74 I C 1.507 177.622 176.117 -0.002 0.000 1.133 74 I CA 2.080 63.379 61.300 -0.002 0.000 1.413 74 I CB -0.254 37.745 38.000 -0.002 0.000 1.073 74 I HN 0.696 nan 8.210 nan 0.000 0.424 75 E N 1.651 121.849 120.200 -0.002 0.000 2.072 75 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 75 E C 2.340 178.939 176.600 -0.002 0.000 0.985 75 E CA 1.492 57.891 56.400 -0.002 0.000 0.801 75 E CB -0.296 29.403 29.700 -0.002 0.000 0.750 75 E HN 0.394 nan 8.360 nan 0.000 0.452 76 V N 1.105 121.017 119.914 -0.002 0.000 2.358 76 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 76 V C 2.285 178.377 176.094 -0.003 0.000 1.047 76 V CA 1.804 64.102 62.300 -0.003 0.000 1.035 76 V CB -0.407 31.415 31.823 -0.003 0.000 0.658 76 V HN 0.195 nan 8.190 nan 0.000 0.452 77 K N -0.329 120.069 120.400 -0.003 0.000 2.063 77 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 77 K C 2.149 178.747 176.600 -0.003 0.000 1.048 77 K CA 1.621 57.906 56.287 -0.003 0.000 0.928 77 K CB -0.228 32.271 32.500 -0.003 0.000 0.713 77 K HN 0.303 nan 8.250 nan 0.000 0.442 78 L N 0.814 122.035 121.223 -0.003 0.000 2.056 78 L HA -0.083 4.257 4.340 -0.000 0.000 0.207 78 L C 2.198 179.066 176.870 -0.003 0.000 1.078 78 L CA 1.999 56.837 54.840 -0.003 0.000 0.749 78 L CB -0.721 41.337 42.059 -0.003 0.000 0.901 78 L HN 0.229 nan 8.230 nan 0.000 0.433 79 A N -0.598 122.220 122.820 -0.003 0.000 1.902 79 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 79 A C 2.107 179.689 177.584 -0.004 0.000 1.181 79 A CA 2.122 54.157 52.037 -0.003 0.000 0.623 79 A CB -0.977 18.021 19.000 -0.003 0.000 0.818 79 A HN 0.673 nan 8.150 nan 0.000 0.443 80 N N -0.713 117.984 118.700 -0.004 0.000 2.120 80 N HA -0.140 4.600 4.740 -0.000 0.000 0.188 80 N C 1.835 177.342 175.510 -0.004 0.000 1.024 80 N CA 1.641 54.689 53.050 -0.004 0.000 0.852 80 N CB -0.252 38.233 38.487 -0.004 0.000 1.003 80 N HN 0.479 nan 8.380 nan 0.000 0.424 81 M N 0.690 120.287 119.600 -0.004 0.000 2.254 81 M HA -0.098 4.382 4.480 -0.000 0.000 0.265 81 M C 1.703 178.000 176.300 -0.005 0.000 1.066 81 M CA 1.244 56.541 55.300 -0.004 0.000 1.123 81 M CB -0.069 32.528 32.600 -0.004 0.000 1.388 81 M HN 0.142 nan 8.290 nan 0.000 0.425 82 E N 0.591 120.788 120.200 -0.004 0.000 2.077 82 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 82 E C 2.124 178.721 176.600 -0.005 0.000 0.989 82 E CA 1.313 57.710 56.400 -0.005 0.000 0.800 82 E CB -0.153 29.544 29.700 -0.004 0.000 0.746 82 E HN 0.512 nan 8.360 nan 0.000 0.452 83 A N 1.570 124.386 122.820 -0.005 0.000 1.902 83 A HA -0.208 4.111 4.320 -0.000 0.000 0.217 83 A C 2.021 179.601 177.584 -0.007 0.000 1.181 83 A CA 1.192 53.225 52.037 -0.006 0.000 0.623 83 A CB -0.271 18.725 19.000 -0.006 0.000 0.818 83 A HN 0.072 nan 8.150 nan 0.000 0.443 84 E N -0.021 120.175 120.200 -0.006 0.000 2.077 84 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 84 E C 1.991 178.587 176.600 -0.007 0.000 0.989 84 E CA 1.146 57.542 56.400 -0.007 0.000 0.800 84 E CB -0.373 29.324 29.700 -0.006 0.000 0.746 84 E HN 0.736 nan 8.360 nan 0.000 0.452 85 I N 1.689 122.254 120.570 -0.007 0.000 2.179 85 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 85 I C 1.967 178.079 176.117 -0.008 0.000 1.088 85 I CA 0.829 62.124 61.300 -0.007 0.000 1.357 85 I CB -0.331 37.665 38.000 -0.006 0.000 1.051 85 I HN 0.030 nan 8.210 nan 0.000 0.409 86 N N 0.396 119.092 118.700 -0.008 0.000 2.205 86 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 86 N C 1.818 177.322 175.510 -0.010 0.000 1.015 86 N CA 1.711 54.756 53.050 -0.009 0.000 0.862 86 N CB -0.532 37.950 38.487 -0.008 0.000 0.986 86 N HN 0.346 nan 8.380 nan 0.000 0.429 87 T N 1.743 116.291 114.554 -0.010 0.000 2.777 87 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 87 T C 2.151 176.844 174.700 -0.012 0.000 1.040 87 T CA 0.479 62.572 62.100 -0.011 0.000 1.141 87 T CB -0.122 68.740 68.868 -0.010 0.000 0.868 87 T HN 0.138 nan 8.240 nan 0.000 0.444 88 L N 0.585 121.801 121.223 -0.011 0.000 2.046 88 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 88 L C 2.753 179.616 176.870 -0.013 0.000 1.077 88 L CA 1.092 55.925 54.840 -0.012 0.000 0.747 88 L CB -0.446 41.607 42.059 -0.010 0.000 0.896 88 L HN 0.140 nan 8.230 nan 0.000 0.432 89 K N -0.209 120.184 120.400 -0.012 0.000 2.057 89 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 89 K C 2.245 178.836 176.600 -0.015 0.000 1.049 89 K CA 1.441 57.721 56.287 -0.013 0.000 0.931 89 K CB -0.338 32.155 32.500 -0.011 0.000 0.714 89 K HN 0.230 nan 8.250 nan 0.000 0.440 90 S N 1.396 117.087 115.700 -0.015 0.000 2.368 90 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 90 S C 1.859 176.447 174.600 -0.020 0.000 1.029 90 S CA 1.194 59.383 58.200 -0.018 0.000 0.988 90 S CB -0.046 63.144 63.200 -0.018 0.000 0.838 90 S HN 0.323 nan 8.310 nan 0.000 0.462 91 K N 0.693 121.082 120.400 -0.018 0.000 2.097 91 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 91 K C 2.060 178.649 176.600 -0.019 0.000 1.050 91 K CA 0.849 57.125 56.287 -0.019 0.000 0.938 91 K CB -0.313 32.178 32.500 -0.016 0.000 0.718 91 K HN 0.169 nan 8.250 nan 0.000 0.442 92 L N 1.818 123.030 121.223 -0.019 0.000 2.056 92 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 92 L C 2.232 179.088 176.870 -0.023 0.000 1.078 92 L CA 1.875 56.702 54.840 -0.021 0.000 0.749 92 L CB -0.475 41.572 42.059 -0.021 0.000 0.901 92 L HN 0.085 nan 8.230 nan 0.000 0.433 93 E N -0.388 119.798 120.200 -0.023 0.000 2.085 93 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 93 E C 2.083 178.665 176.600 -0.030 0.000 0.994 93 E CA 1.746 58.130 56.400 -0.026 0.000 0.801 93 E CB -0.616 29.069 29.700 -0.024 0.000 0.743 93 E HN 0.434 nan 8.360 nan 0.000 0.453 94 L N 0.281 121.486 121.223 -0.029 0.000 2.046 94 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 94 L C 2.192 179.047 176.870 -0.024 0.000 1.077 94 L CA 2.399 57.219 54.840 -0.033 0.000 0.747 94 L CB -1.120 40.919 42.059 -0.033 0.000 0.896 94 L HN 0.154 nan 8.230 nan 0.000 0.432 95 T N -0.016 114.528 114.554 -0.016 0.000 2.684 95 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 95 T C 1.701 176.409 174.700 0.013 0.000 1.036 95 T CA 2.118 64.216 62.100 -0.002 0.000 1.148 95 T CB -0.540 68.321 68.868 -0.012 0.000 0.863 95 T HN 0.538 nan 8.240 nan 0.000 0.436 96 N N 0.410 119.105 118.700 -0.008 0.000 2.084 96 N HA -0.081 4.659 4.740 -0.000 0.000 0.190 96 N C 2.008 177.513 175.510 -0.009 0.000 1.030 96 N CA 0.939 53.985 53.050 -0.006 0.000 0.849 96 N CB -0.044 38.422 38.487 -0.036 0.000 1.012 96 N HN 0.369 nan 8.380 nan 0.000 0.423 97 K N 0.578 120.958 120.400 -0.033 0.000 2.057 97 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 97 K C 2.004 178.586 176.600 -0.029 0.000 1.049 97 K CA 0.778 57.030 56.287 -0.057 0.000 0.931 97 K CB -0.214 32.246 32.500 -0.066 0.000 0.714 97 K HN 0.104 nan 8.250 nan 0.000 0.440 98 L N 0.807 122.032 121.223 0.002 0.000 2.046 98 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 98 L C 2.373 179.296 176.870 0.089 0.000 1.077 98 L CA 1.963 56.834 54.840 0.052 0.000 0.747 98 L CB -0.696 41.386 42.059 0.038 0.000 0.896 98 L HN 0.230 nan 8.230 nan 0.000 0.432 99 H N -0.261 118.802 119.070 -0.013 0.000 2.290 99 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 99 H C 2.040 177.319 175.328 -0.081 0.000 1.087 99 H CA 2.135 58.173 56.048 -0.017 0.000 1.291 99 H CB -0.324 29.424 29.762 -0.024 0.000 1.369 99 H HN 0.412 nan 8.280 nan 0.000 0.492 100 A N 0.283 122.881 122.820 -0.370 0.000 1.883 100 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 100 A C 2.444 179.726 177.584 -0.503 0.000 1.186 100 A CA 1.611 53.151 52.037 -0.828 0.000 0.624 100 A CB -1.440 17.056 19.000 -0.840 0.000 0.822 100 A HN 0.589 nan 8.150 nan 0.000 0.444 101 F N 2.172 121.913 119.950 -0.349 0.000 2.065 101 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 101 F C 2.797 178.498 175.800 -0.165 0.000 1.112 101 F CA 2.366 60.238 58.000 -0.213 0.000 1.212 101 F CB -0.575 38.341 39.000 -0.139 0.000 0.975 101 F HN 0.322 nan 8.300 nan 0.000 0.476 102 S N -0.286 115.335 115.700 -0.133 0.000 2.440 102 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 102 S C 1.722 176.193 174.600 -0.216 0.000 1.010 102 S CA 1.315 59.406 58.200 -0.183 0.000 0.972 102 S CB -0.538 62.647 63.200 -0.025 0.000 0.774 102 S HN 0.408 nan 8.310 nan 0.000 0.501 103 M N 0.732 120.191 119.600 -0.235 0.000 2.431 103 M HA 0.288 4.768 4.480 -0.000 0.000 0.237 103 M C 1.537 177.831 176.300 -0.010 0.000 1.130 103 M CA 0.714 55.961 55.300 -0.088 0.000 1.002 103 M CB -0.537 32.063 32.600 0.001 0.000 1.524 103 M HN 0.666 nan 8.290 nan 0.000 0.482 104 G N 1.473 110.178 108.800 -0.159 0.000 2.131 104 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 104 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 104 G C 0.199 175.071 174.900 -0.048 0.000 0.990 104 G CA -0.009 45.023 45.100 -0.114 0.000 0.671 104 G HN 0.452 nan 8.290 nan 0.000 0.521 105 K N 0.920 121.243 120.400 -0.130 0.000 2.416 105 K HA 0.293 4.613 4.320 -0.000 0.000 0.283 105 K C 0.317 176.889 176.600 -0.046 0.000 1.037 105 K CA -0.120 56.109 56.287 -0.096 0.000 0.995 105 K CB 0.277 32.539 32.500 -0.397 0.000 0.938 105 K HN 0.001 nan 8.250 nan 0.000 0.475 106 K N 2.106 122.511 120.400 0.008 0.000 2.118 106 K HA 0.150 4.470 4.320 -0.000 0.000 0.267 106 K C -0.282 176.328 176.600 0.015 0.000 0.991 106 K CA -0.423 55.875 56.287 0.018 0.000 0.916 106 K CB 1.545 34.064 32.500 0.032 0.000 1.041 106 K HN 0.562 nan 8.250 nan 0.000 0.455 107 S N 0.430 116.144 115.700 0.024 0.000 2.546 107 S HA 0.175 4.645 4.470 -0.000 0.000 0.290 107 S C 1.213 175.818 174.600 0.009 0.000 1.290 107 S CA 0.689 58.897 58.200 0.015 0.000 1.069 107 S CB 0.112 63.324 63.200 0.019 0.000 0.846 107 S HN 0.821 nan 8.310 nan 0.000 0.495 108 G N 2.058 110.859 108.800 0.001 0.000 2.180 108 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.263 108 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.263 108 G C -0.100 174.800 174.900 0.001 0.000 0.989 108 G CA 0.318 45.418 45.100 0.000 0.000 0.692 108 G HN 0.509 nan 8.290 nan 0.000 0.526 109 K N 0.109 120.510 120.400 0.001 0.000 2.267 109 K HA 0.484 4.804 4.320 -0.000 0.000 0.246 109 K C 0.574 177.155 176.600 -0.032 0.000 0.954 109 K CA -0.838 55.449 56.287 0.000 0.000 0.824 109 K CB 1.508 34.025 32.500 0.029 0.000 1.167 109 K HN 0.245 nan 8.250 nan 0.000 0.431 110 K N 0.644 120.980 120.400 -0.106 0.000 2.276 110 K HA 0.145 4.465 4.320 -0.000 0.000 0.259 110 K C -0.232 176.203 176.600 -0.274 0.000 1.001 110 K CA -0.168 55.965 56.287 -0.257 0.000 0.927 110 K CB 0.278 32.467 32.500 -0.519 0.000 0.969 110 K HN 0.316 nan 8.250 nan 0.000 0.490 111 F N 3.193 122.913 119.950 -0.383 0.000 2.361 111 F HA 0.336 4.864 4.527 0.001 0.000 0.364 111 F C -1.292 174.383 175.800 -0.209 0.000 1.117 111 F CA -1.392 56.492 58.000 -0.193 0.000 1.071 111 F CB 0.120 39.126 39.000 0.009 0.000 1.188 111 F HN 0.237 nan 8.300 nan 0.000 0.464 112 F N 5.759 125.658 119.950 -0.085 0.000 2.420 112 F HA 0.656 5.182 4.527 -0.001 0.000 0.342 112 F C -0.172 175.400 175.800 -0.380 0.000 1.113 112 F CA -1.000 56.881 58.000 -0.198 0.000 1.059 112 F CB 1.608 40.557 39.000 -0.085 0.000 1.128 112 F HN 0.292 nan 8.300 nan 0.000 0.475 113 V N 2.261 122.095 119.914 -0.135 0.000 2.971 113 V HA 0.820 4.939 4.120 -0.000 0.000 0.309 113 V C -1.066 174.972 176.094 -0.093 0.000 1.130 113 V CA -0.117 62.072 62.300 -0.185 0.000 0.964 113 V CB 2.452 34.102 31.823 -0.289 0.000 1.029 113 V HN 0.863 nan 8.190 nan 0.000 0.427 114 T N 2.888 117.353 114.554 -0.147 0.000 2.868 114 T HA 0.420 4.770 4.350 -0.000 0.000 0.306 114 T C -0.108 174.440 174.700 -0.254 0.000 1.224 114 T CA -0.003 61.971 62.100 -0.209 0.000 1.012 114 T CB 1.556 70.223 68.868 -0.334 0.000 1.221 114 T HN 0.978 nan 8.240 nan 0.000 0.499 115 N N 1.574 120.175 118.700 -0.166 0.000 2.205 115 N HA 0.078 4.818 4.740 -0.000 0.000 0.201 115 N C 0.222 175.738 175.510 0.010 0.000 1.128 115 N CA -0.016 52.999 53.050 -0.057 0.000 0.867 115 N CB -0.347 38.145 38.487 0.007 0.000 0.996 115 N HN 0.809 nan 8.380 nan 0.000 0.503 116 H N -0.704 118.381 119.070 0.025 0.000 2.899 116 H HA -0.157 4.399 4.556 -0.000 0.000 0.282 116 H C -0.802 174.537 175.328 0.018 0.000 1.198 116 H CA 1.079 57.138 56.048 0.019 0.000 1.140 116 H CB -1.718 28.053 29.762 0.015 0.000 1.317 116 H HN 0.619 nan 8.280 nan 0.000 0.375 117 E N 1.152 121.401 120.200 0.083 0.000 2.134 117 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 117 E C -0.026 176.609 176.600 0.058 0.000 0.959 117 E CA -0.675 55.764 56.400 0.065 0.000 0.783 117 E CB 0.990 30.719 29.700 0.047 0.000 1.095 117 E HN 0.238 nan 8.360 nan 0.000 0.399 118 R N 4.284 124.811 120.500 0.045 0.000 2.441 118 R HA 0.488 4.828 4.340 -0.000 0.000 0.284 118 R C 0.166 176.497 176.300 0.051 0.000 1.070 118 R CA 0.068 56.188 56.100 0.034 0.000 1.047 118 R CB 0.893 31.175 30.300 -0.030 0.000 1.016 118 R HN 0.570 nan 8.270 nan 0.000 0.477 119 M N -0.462 119.205 119.600 0.112 0.000 2.895 119 M HA 0.454 4.934 4.480 -0.000 0.000 0.271 119 M C -3.006 173.452 176.300 0.264 0.000 1.174 119 M CA -2.504 52.872 55.300 0.126 0.000 0.816 119 M CB 2.137 34.787 32.600 0.085 0.000 1.647 119 M HN 0.156 nan 8.290 nan 0.000 0.506 120 P HA 0.154 nan 4.420 nan 0.000 0.271 120 P C 0.028 177.381 177.300 0.089 0.000 1.218 120 P CA -0.217 63.011 63.100 0.213 0.000 0.780 120 P CB 0.285 32.040 31.700 0.092 0.000 0.901 121 F N 2.446 122.172 119.950 -0.374 0.000 2.115 121 F HA -0.302 4.224 4.527 -0.002 0.000 0.300 121 F C 2.113 177.727 175.800 -0.311 0.000 1.092 121 F CA 2.171 59.729 58.000 -0.737 0.000 1.245 121 F CB -0.818 37.595 39.000 -0.978 0.000 0.995 121 F HN 0.222 nan 8.300 nan 0.000 0.481 122 S N 0.252 115.856 115.700 -0.161 0.000 2.365 122 S HA -0.241 4.229 4.470 -0.000 0.000 0.225 122 S C 2.004 176.484 174.600 -0.201 0.000 1.039 122 S CA 1.503 59.603 58.200 -0.166 0.000 1.033 122 S CB -0.350 62.815 63.200 -0.058 0.000 0.887 122 S HN 0.340 nan 8.310 nan 0.000 0.447 123 K N 0.896 121.216 120.400 -0.134 0.000 2.026 123 K HA -0.015 4.304 4.320 -0.000 0.000 0.208 123 K C 2.204 178.722 176.600 -0.138 0.000 1.048 123 K CA 0.962 57.193 56.287 -0.094 0.000 0.929 123 K CB -0.931 31.553 32.500 -0.026 0.000 0.713 123 K HN 0.296 nan 8.250 nan 0.000 0.439 124 V N 2.066 121.862 119.914 -0.197 0.000 2.295 124 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 124 V C 2.360 178.268 176.094 -0.309 0.000 1.049 124 V CA 1.707 63.879 62.300 -0.214 0.000 1.024 124 V CB -0.414 31.290 31.823 -0.199 0.000 0.648 124 V HN 0.327 nan 8.190 nan 0.000 0.447 125 K N 0.257 120.353 120.400 -0.508 0.000 2.026 125 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 125 K C 2.346 178.813 176.600 -0.222 0.000 1.048 125 K CA 1.555 57.594 56.287 -0.412 0.000 0.929 125 K CB -0.463 31.752 32.500 -0.475 0.000 0.713 125 K HN 0.472 nan 8.250 nan 0.000 0.439 126 A N 1.558 124.267 122.820 -0.184 0.000 1.902 126 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 126 A C 2.112 179.648 177.584 -0.080 0.000 1.181 126 A CA 1.168 53.140 52.037 -0.108 0.000 0.623 126 A CB -0.540 18.408 19.000 -0.087 0.000 0.818 126 A HN 0.224 nan 8.150 nan 0.000 0.443 127 L N 0.017 121.190 121.223 -0.083 0.000 1.994 127 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 127 L C 2.504 179.351 176.870 -0.038 0.000 1.071 127 L CA 2.319 57.130 54.840 -0.048 0.000 0.745 127 L CB -1.070 40.965 42.059 -0.040 0.000 0.892 127 L HN 0.479 nan 8.230 nan 0.000 0.431 128 c N -1.045 117.511 118.600 -0.074 0.000 2.425 128 c HA -0.111 4.459 4.570 -0.000 0.000 0.277 128 c C 2.898 176.953 174.090 -0.059 0.000 1.280 128 c CA 1.082 57.364 56.329 -0.079 0.000 1.744 128 c CB -1.244 41.178 42.510 -0.146 0.000 1.989 128 c HN 0.638 nan 8.230 nan 0.000 0.491 129 S N 0.157 115.817 115.700 -0.066 0.000 2.368 129 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 129 S C 1.842 176.439 174.600 -0.005 0.000 1.030 129 S CA 1.376 59.552 58.200 -0.041 0.000 0.999 129 S CB -0.430 62.740 63.200 -0.050 0.000 0.844 129 S HN 0.746 nan 8.310 nan 0.000 0.459 130 E N 0.771 120.968 120.200 -0.005 0.000 2.209 130 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 130 E C 1.142 177.767 176.600 0.041 0.000 0.993 130 E CA 0.767 57.173 56.400 0.010 0.000 0.819 130 E CB -0.070 29.631 29.700 0.002 0.000 0.745 130 E HN 0.445 nan 8.360 nan 0.000 0.477 131 L N 0.162 121.429 121.223 0.073 0.000 2.629 131 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 131 L C 0.096 177.108 176.870 0.238 0.000 1.151 131 L CA -0.237 54.696 54.840 0.154 0.000 0.924 131 L CB 0.153 42.357 42.059 0.241 0.000 1.137 131 L HN 0.024 nan 8.230 nan 0.000 0.457 132 R N 0.134 120.717 120.500 0.138 0.000 3.641 132 R HA -0.167 4.173 4.340 -0.000 0.000 0.286 132 R C 0.208 176.611 176.300 0.172 0.000 1.153 132 R CA 0.809 56.990 56.100 0.135 0.000 0.775 132 R CB -2.356 28.026 30.300 0.136 0.000 1.215 132 R HN 0.529 nan 8.270 nan 0.000 0.474 133 G N -2.102 106.712 108.800 0.023 0.000 3.175 133 G HA2 0.773 4.733 3.960 -0.000 0.000 0.255 133 G HA3 0.773 4.733 3.960 -0.000 0.000 0.255 133 G C -0.491 174.241 174.900 -0.281 0.000 1.352 133 G CA 0.172 45.041 45.100 -0.386 0.000 1.037 133 G HN 0.319 nan 8.290 nan 0.000 0.556 134 T N -3.373 110.967 114.554 -0.357 0.000 2.864 134 T HA 0.574 4.924 4.350 -0.000 0.000 0.299 134 T C -0.516 174.076 174.700 -0.180 0.000 1.166 134 T CA -0.618 61.364 62.100 -0.197 0.000 1.007 134 T CB 1.319 70.110 68.868 -0.128 0.000 1.219 134 T HN 0.578 nan 8.240 nan 0.000 0.506 135 V N 1.789 121.639 119.914 -0.108 0.000 2.673 135 V HA 0.453 4.573 4.120 -0.000 0.000 0.303 135 V C 1.398 177.496 176.094 0.006 0.000 1.046 135 V CA -0.265 62.002 62.300 -0.056 0.000 1.126 135 V CB -0.033 31.777 31.823 -0.022 0.000 0.934 135 V HN 1.265 nan 8.190 nan 0.000 0.487 136 A N 6.665 129.505 122.820 0.033 0.000 2.567 136 A HA 0.400 4.720 4.320 -0.000 0.000 0.240 136 A C -0.173 177.448 177.584 0.062 0.000 1.053 136 A CA 0.361 52.461 52.037 0.105 0.000 0.755 136 A CB -0.336 18.673 19.000 0.014 0.000 0.978 136 A HN 0.751 nan 8.150 nan 0.000 0.507 137 I N 4.984 125.631 120.570 0.128 0.000 2.468 137 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 137 I C -2.351 173.833 176.117 0.112 0.000 1.038 137 I CA -2.036 59.319 61.300 0.090 0.000 1.083 137 I CB 2.713 40.759 38.000 0.076 0.000 1.223 137 I HN 0.488 nan 8.210 nan 0.000 0.443 138 P HA 0.224 nan 4.420 nan 0.000 0.282 138 P C -0.230 177.171 177.300 0.167 0.000 1.274 138 P CA -0.450 62.717 63.100 0.111 0.000 0.770 138 P CB 1.233 33.041 31.700 0.179 0.000 0.867 139 R N 2.614 123.131 120.500 0.029 0.000 2.300 139 R HA 0.142 4.482 4.340 -0.000 0.000 0.199 139 R C 0.455 176.657 176.300 -0.163 0.000 0.920 139 R CA 0.354 56.468 56.100 0.023 0.000 1.046 139 R CB -0.347 29.946 30.300 -0.012 0.000 0.984 139 R HN 0.676 nan 8.270 nan 0.000 0.493 140 N N -2.951 115.422 118.700 -0.546 0.000 3.308 140 N HA 0.189 4.929 4.740 -0.000 0.000 0.276 140 N C 0.120 174.971 175.510 -1.097 0.000 1.533 140 N CA -0.096 52.416 53.050 -0.897 0.000 0.878 140 N CB 0.057 38.360 38.487 -0.306 0.000 1.566 140 N HN -0.221 nan 8.380 nan 0.000 0.546 141 A N -0.379 122.041 122.820 -0.667 0.000 1.933 141 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 141 A C 1.774 179.276 177.584 -0.136 0.000 1.175 141 A CA 2.010 53.903 52.037 -0.239 0.000 0.628 141 A CB -1.119 17.874 19.000 -0.012 0.000 0.814 141 A HN 0.831 nan 8.150 nan 0.000 0.444 142 E N 0.216 120.345 120.200 -0.119 0.000 2.013 142 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 142 E C 1.843 178.424 176.600 -0.031 0.000 1.018 142 E CA 1.666 58.038 56.400 -0.047 0.000 0.834 142 E CB -0.357 29.328 29.700 -0.026 0.000 0.770 142 E HN 0.703 nan 8.360 nan 0.000 0.459 143 E N 0.123 120.304 120.200 -0.032 0.000 2.130 143 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 143 E C 2.026 178.573 176.600 -0.089 0.000 0.998 143 E CA 1.320 57.737 56.400 0.029 0.000 0.806 143 E CB -0.279 29.477 29.700 0.092 0.000 0.738 143 E HN 0.302 nan 8.360 nan 0.000 0.459 144 N N 1.176 119.829 118.700 -0.078 0.000 2.120 144 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 144 N C 1.704 177.195 175.510 -0.031 0.000 1.024 144 N CA 1.544 54.598 53.050 0.008 0.000 0.852 144 N CB 0.014 38.606 38.487 0.175 0.000 1.003 144 N HN 0.017 nan 8.380 nan 0.000 0.424 145 K N -0.180 120.206 120.400 -0.023 0.000 2.057 145 K HA -0.042 4.277 4.320 -0.000 0.000 0.206 145 K C 1.909 178.485 176.600 -0.041 0.000 1.050 145 K CA 1.236 57.511 56.287 -0.019 0.000 0.935 145 K CB -0.291 32.207 32.500 -0.003 0.000 0.715 145 K HN 0.219 nan 8.250 nan 0.000 0.439 146 A N 1.475 124.271 122.820 -0.040 0.000 1.883 146 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 146 A C 2.130 179.620 177.584 -0.157 0.000 1.186 146 A CA 1.772 53.799 52.037 -0.015 0.000 0.624 146 A CB -0.709 18.370 19.000 0.133 0.000 0.822 146 A HN 0.383 nan 8.150 nan 0.000 0.444 147 I N -0.722 119.598 120.570 -0.417 0.000 2.208 147 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 147 I C 2.837 178.815 176.117 -0.231 0.000 1.097 147 I CA 1.858 62.837 61.300 -0.535 0.000 1.363 147 I CB -0.434 37.179 38.000 -0.645 0.000 1.051 147 I HN 0.552 nan 8.210 nan 0.000 0.413 148 Q N 1.141 120.853 119.800 -0.145 0.000 2.061 148 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 148 Q C 2.020 177.995 176.000 -0.041 0.000 0.984 148 Q CA 1.933 57.692 55.803 -0.073 0.000 0.846 148 Q CB 0.012 28.727 28.738 -0.038 0.000 0.902 148 Q HN 0.545 nan 8.270 nan 0.000 0.421 149 E N -0.677 119.504 120.200 -0.030 0.000 2.106 149 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 149 E C 2.052 178.666 176.600 0.024 0.000 0.984 149 E CA 1.318 57.719 56.400 0.002 0.000 0.806 149 E CB 0.154 29.861 29.700 0.012 0.000 0.750 149 E HN 0.212 nan 8.360 nan 0.000 0.458 150 V N 1.230 121.149 119.914 0.009 0.000 2.379 150 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 150 V C 2.292 178.411 176.094 0.043 0.000 1.044 150 V CA 1.721 64.039 62.300 0.030 0.000 1.036 150 V CB -0.565 31.266 31.823 0.014 0.000 0.664 150 V HN 0.293 nan 8.190 nan 0.000 0.453 151 A N -1.128 121.692 122.820 -0.001 0.000 1.898 151 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 151 A C 1.757 179.417 177.584 0.126 0.000 1.181 151 A CA 1.886 53.938 52.037 0.026 0.000 0.620 151 A CB -0.318 18.668 19.000 -0.023 0.000 0.819 151 A HN 0.560 nan 8.150 nan 0.000 0.442 152 K N -1.819 118.625 120.400 0.072 0.000 3.495 152 K HA -0.207 4.113 4.320 -0.000 0.000 0.315 152 K C 0.346 176.967 176.600 0.034 0.000 1.301 152 K CA 1.441 57.760 56.287 0.055 0.000 0.985 152 K CB -2.256 30.285 32.500 0.069 0.000 1.244 152 K HN 0.851 nan 8.250 nan 0.000 0.433 153 T N -4.578 110.000 114.554 0.041 0.000 2.681 153 T HA 0.361 4.711 4.350 -0.000 0.000 0.296 153 T C -0.403 174.301 174.700 0.006 0.000 1.157 153 T CA -0.370 61.745 62.100 0.025 0.000 1.025 153 T CB 1.844 70.739 68.868 0.045 0.000 1.441 153 T HN 0.003 nan 8.240 nan 0.000 0.504 154 S N 0.167 115.875 115.700 0.014 0.000 2.515 154 S HA 0.518 4.988 4.470 -0.000 0.000 0.285 154 S C -0.004 174.602 174.600 0.010 0.000 1.265 154 S CA -0.171 58.022 58.200 -0.011 0.000 1.079 154 S CB -1.247 62.013 63.200 0.100 0.000 0.877 154 S HN 1.159 nan 8.310 nan 0.000 0.493 155 A N 5.163 127.943 122.820 -0.067 0.000 2.386 155 A HA 0.748 5.067 4.320 -0.000 0.000 0.311 155 A C -0.711 176.853 177.584 -0.035 0.000 1.068 155 A CA -0.709 51.306 52.037 -0.036 0.000 0.743 155 A CB 0.538 19.521 19.000 -0.029 0.000 1.258 155 A HN 0.708 nan 8.150 nan 0.000 0.429 156 F N 0.929 120.937 119.950 0.096 0.000 2.496 156 F HA 0.410 4.936 4.527 -0.000 0.000 0.344 156 F C 0.592 176.403 175.800 0.019 0.000 1.155 156 F CA 0.411 58.471 58.000 0.100 0.000 1.302 156 F CB 0.555 39.732 39.000 0.295 0.000 1.159 156 F HN 0.360 nan 8.300 nan 0.000 0.595 157 L N 0.939 122.279 121.223 0.195 0.000 2.319 157 L HA 0.497 4.837 4.340 -0.000 0.000 0.267 157 L C 0.858 177.820 176.870 0.154 0.000 1.011 157 L CA -0.998 53.842 54.840 0.001 0.000 0.818 157 L CB 1.649 43.497 42.059 -0.351 0.000 1.316 157 L HN 0.706 nan 8.230 nan 0.000 0.432 158 G N 2.789 111.675 108.800 0.142 0.000 3.455 158 G HA2 0.342 4.301 3.960 -0.000 0.000 0.250 158 G HA3 0.342 4.301 3.960 -0.000 0.000 0.250 158 G C -0.118 174.909 174.900 0.213 0.000 1.071 158 G CA 0.042 45.286 45.100 0.241 0.000 1.812 158 G HN 0.171 nan 8.290 nan 0.000 0.643 159 I N 1.115 121.744 120.570 0.099 0.000 2.533 159 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 159 I C -0.004 176.136 176.117 0.038 0.000 1.056 159 I CA -0.600 60.743 61.300 0.072 0.000 1.057 159 I CB 1.418 39.414 38.000 -0.007 0.000 1.240 159 I HN 0.206 nan 8.210 nan 0.000 0.423 160 T N 0.686 115.276 114.554 0.059 0.000 2.821 160 T HA 0.481 4.831 4.350 -0.000 0.000 0.306 160 T C -0.808 173.764 174.700 -0.213 0.000 1.313 160 T CA -0.653 61.407 62.100 -0.066 0.000 1.012 160 T CB 2.630 71.365 68.868 -0.222 0.000 1.298 160 T HN 0.618 nan 8.240 nan 0.000 0.502 161 D N -0.349 119.755 120.400 -0.493 0.000 2.804 161 D HA 0.193 4.833 4.640 -0.000 0.000 0.308 161 D C 0.613 176.703 176.300 -0.349 0.000 1.371 161 D CA -0.428 53.189 54.000 -0.639 0.000 0.823 161 D CB 0.244 40.214 40.800 -1.384 0.000 1.126 161 D HN 0.742 nan 8.370 nan 0.000 0.467 162 E N 0.075 120.138 120.200 -0.228 0.000 2.051 162 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 162 E C 1.914 178.450 176.600 -0.106 0.000 0.991 162 E CA 1.071 57.384 56.400 -0.146 0.000 0.799 162 E CB 0.364 30.000 29.700 -0.107 0.000 0.748 162 E HN 0.123 nan 8.360 nan 0.000 0.449 163 V N 0.590 120.448 119.914 -0.094 0.000 2.237 163 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 163 V C 1.150 177.203 176.094 -0.069 0.000 1.046 163 V CA 1.532 63.794 62.300 -0.063 0.000 1.007 163 V CB -0.167 31.629 31.823 -0.044 0.000 0.638 163 V HN 0.160 nan 8.190 nan 0.000 0.445 164 T N 0.563 115.061 114.554 -0.094 0.000 2.934 164 T HA 0.313 4.663 4.350 -0.000 0.000 0.328 164 T C -0.504 174.116 174.700 -0.133 0.000 1.068 164 T CA -0.329 61.719 62.100 -0.087 0.000 1.018 164 T CB 1.178 70.010 68.868 -0.061 0.000 1.009 164 T HN 0.367 nan 8.240 nan 0.000 0.471 165 E N 2.003 122.133 120.200 -0.117 0.000 2.765 165 E HA 0.234 4.584 4.350 -0.000 0.000 0.256 165 E C 1.416 177.941 176.600 -0.125 0.000 0.935 165 E CA 1.806 58.127 56.400 -0.132 0.000 0.954 165 E CB -0.427 29.241 29.700 -0.053 0.000 0.908 165 E HN 0.886 nan 8.360 nan 0.000 0.500 166 G N 4.128 112.816 108.800 -0.187 0.000 2.279 166 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.223 166 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.223 166 G C -0.158 174.723 174.900 -0.031 0.000 1.015 166 G CA 0.153 45.213 45.100 -0.068 0.000 0.621 166 G HN 0.525 nan 8.290 nan 0.000 0.506 167 Q N 0.775 120.502 119.800 -0.122 0.000 2.466 167 Q HA 0.567 4.907 4.340 -0.000 0.000 0.242 167 Q C -0.565 175.370 176.000 -0.107 0.000 1.046 167 Q CA -0.431 55.354 55.803 -0.029 0.000 0.841 167 Q CB 0.470 29.193 28.738 -0.025 0.000 1.193 167 Q HN 0.334 nan 8.270 nan 0.000 0.508 168 F N 2.457 122.429 119.950 0.037 0.000 2.471 168 F HA 0.281 4.808 4.527 -0.000 0.000 0.353 168 F C 0.753 176.522 175.800 -0.052 0.000 1.113 168 F CA 0.332 58.356 58.000 0.039 0.000 1.262 168 F CB 0.582 39.686 39.000 0.173 0.000 1.146 168 F HN 0.229 nan 8.300 nan 0.000 0.578 169 M N 2.785 122.402 119.600 0.028 0.000 2.501 169 M HA 0.299 4.779 4.480 -0.000 0.000 0.293 169 M C -1.141 175.122 176.300 -0.062 0.000 1.192 169 M CA -0.996 54.263 55.300 -0.068 0.000 0.886 169 M CB 1.850 34.443 32.600 -0.011 0.000 1.710 169 M HN 0.353 nan 8.290 nan 0.000 0.457 170 Y N 0.404 120.777 120.300 0.123 0.000 2.411 170 Y HA 0.135 4.684 4.550 -0.001 0.000 0.333 170 Y C 1.722 177.673 175.900 0.086 0.000 1.186 170 Y CA -0.243 57.919 58.100 0.104 0.000 1.381 170 Y CB 0.200 38.717 38.460 0.094 0.000 1.273 170 Y HN 0.531 nan 8.280 nan 0.000 0.546 171 V N -0.857 119.208 119.914 0.251 0.000 2.720 171 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 171 V C 1.240 177.413 176.094 0.133 0.000 1.082 171 V CA 2.075 64.480 62.300 0.175 0.000 1.101 171 V CB -1.439 30.494 31.823 0.182 0.000 0.693 171 V HN 0.931 nan 8.190 nan 0.000 0.479 172 T N -2.217 112.427 114.554 0.150 0.000 3.144 172 T HA 0.554 4.904 4.350 -0.000 0.000 0.249 172 T C 0.923 175.691 174.700 0.113 0.000 1.089 172 T CA 0.411 62.568 62.100 0.094 0.000 0.989 172 T CB -0.348 68.547 68.868 0.045 0.000 0.992 172 T HN 1.832 nan 8.240 nan 0.000 0.540 173 G N -0.596 108.304 108.800 0.166 0.000 2.697 173 G HA2 0.457 4.417 3.960 -0.000 0.000 0.686 173 G HA3 0.457 4.417 3.960 -0.000 0.000 0.686 173 G C -0.015 175.032 174.900 0.244 0.000 1.179 173 G CA -0.556 44.639 45.100 0.158 0.000 0.765 173 G HN 1.854 nan 8.290 nan 0.000 0.649 174 G N 0.134 109.049 108.800 0.192 0.000 2.663 174 G HA2 0.300 4.260 3.960 -0.000 0.000 0.686 174 G HA3 0.300 4.260 3.960 -0.000 0.000 0.686 174 G C -0.174 174.823 174.900 0.162 0.000 1.246 174 G CA 0.146 45.379 45.100 0.223 0.000 0.795 174 G HN 1.090 nan 8.290 nan 0.000 0.627 175 R N -0.342 120.228 120.500 0.117 0.000 2.490 175 R HA 0.446 4.786 4.340 -0.000 0.000 0.278 175 R C 0.792 177.083 176.300 -0.016 0.000 1.069 175 R CA -0.825 55.294 56.100 0.032 0.000 1.080 175 R CB 0.884 31.225 30.300 0.067 0.000 1.030 175 R HN 0.618 nan 8.270 nan 0.000 0.491 176 L N 2.315 123.443 121.223 -0.159 0.000 2.525 176 L HA -0.061 4.279 4.340 -0.000 0.000 0.278 176 L C 1.203 178.160 176.870 0.145 0.000 1.218 176 L CA 1.192 55.936 54.840 -0.160 0.000 0.878 176 L CB 0.966 43.021 42.059 -0.007 0.000 1.127 176 L HN 0.877 nan 8.230 nan 0.000 0.492 177 T N 1.777 116.532 114.554 0.335 0.000 3.056 177 T HA 0.122 4.472 4.350 -0.000 0.000 0.241 177 T C 0.127 174.988 174.700 0.268 0.000 1.006 177 T CA 0.164 62.435 62.100 0.286 0.000 1.115 177 T CB -0.310 68.742 68.868 0.307 0.000 0.939 177 T HN 0.435 nan 8.240 nan 0.000 0.462 178 Y N 2.636 123.059 120.300 0.204 0.000 2.429 178 Y HA 0.637 5.186 4.550 -0.001 0.000 0.342 178 Y C -0.774 175.137 175.900 0.019 0.000 1.004 178 Y CA -1.012 57.145 58.100 0.094 0.000 1.075 178 Y CB 1.984 40.510 38.460 0.110 0.000 1.214 178 Y HN 0.377 nan 8.280 nan 0.000 0.455 179 S N 3.328 118.335 115.700 -1.154 0.000 2.579 179 S HA 0.487 4.957 4.470 -0.000 0.000 0.272 179 S C -1.514 171.910 174.600 -1.960 0.000 1.141 179 S CA -0.991 56.264 58.200 -1.575 0.000 0.843 179 S CB 1.793 64.563 63.200 -0.718 0.000 1.122 179 S HN 0.735 nan 8.310 nan 0.000 0.468 180 N N 0.053 117.267 118.700 -2.477 0.000 2.639 180 N HA 0.310 5.050 4.740 -0.000 0.000 0.265 180 N C -1.837 172.960 175.510 -1.189 0.000 1.689 180 N CA -0.372 51.754 53.050 -1.539 0.000 0.813 180 N CB 0.185 37.924 38.487 -1.247 0.000 1.353 180 N HN 0.711 nan 8.380 nan 0.000 0.510 181 W N 1.570 122.483 121.300 -0.645 0.000 2.158 181 W HA 0.262 4.922 4.660 -0.001 0.000 0.339 181 W C 1.216 177.616 176.519 -0.198 0.000 1.294 181 W CA -0.342 56.827 57.345 -0.294 0.000 1.231 181 W CB 0.608 29.936 29.460 -0.220 0.000 1.143 181 W HN 0.051 nan 8.180 nan 0.000 0.571 182 K N 2.606 123.113 120.400 0.177 0.000 2.107 182 K HA 0.133 4.453 4.320 -0.000 0.000 0.251 182 K C 0.204 176.846 176.600 0.069 0.000 1.012 182 K CA -0.729 55.603 56.287 0.075 0.000 0.920 182 K CB 0.484 33.028 32.500 0.073 0.000 1.033 182 K HN 0.458 nan 8.250 nan 0.000 0.478 183 K N 2.026 122.437 120.400 0.019 0.000 2.448 183 K HA -0.009 4.311 4.320 -0.000 0.000 0.278 183 K C -0.793 175.805 176.600 -0.004 0.000 1.009 183 K CA 0.040 56.327 56.287 -0.000 0.000 0.995 183 K CB 0.390 32.882 32.500 -0.013 0.000 0.917 183 K HN 0.649 nan 8.250 nan 0.000 0.481 184 D N 0.216 120.604 120.400 -0.020 0.000 3.070 184 D HA -0.128 4.512 4.640 -0.000 0.000 0.210 184 D C -0.832 175.448 176.300 -0.033 0.000 1.103 184 D CA 1.205 55.187 54.000 -0.031 0.000 0.980 184 D CB -0.768 40.013 40.800 -0.033 0.000 1.100 184 D HN 0.665 nan 8.370 nan 0.000 0.423 185 Q N -0.715 119.067 119.800 -0.030 0.000 2.397 185 Q HA 0.601 4.941 4.340 -0.000 0.000 0.275 185 Q C -2.594 173.212 176.000 -0.322 0.000 1.090 185 Q CA -1.629 54.141 55.803 -0.055 0.000 0.809 185 Q CB 1.972 30.797 28.738 0.145 0.000 1.362 185 Q HN -0.026 nan 8.270 nan 0.000 0.431 186 P HA 0.152 nan 4.420 nan 0.000 0.279 186 P C -0.135 177.073 177.300 -0.153 0.000 1.239 186 P CA -0.152 62.680 63.100 -0.447 0.000 0.789 186 P CB 0.707 31.951 31.700 -0.760 0.000 0.933 187 D N 0.175 120.581 120.400 0.010 0.000 2.500 187 D HA 0.031 4.671 4.640 -0.000 0.000 0.217 187 D C 0.092 176.499 176.300 0.180 0.000 1.159 187 D CA -0.081 53.965 54.000 0.077 0.000 0.828 187 D CB -0.732 40.116 40.800 0.081 0.000 1.039 187 D HN 0.258 nan 8.370 nan 0.000 0.512 188 D N 0.360 120.878 120.400 0.198 0.000 2.692 188 D HA -0.254 4.386 4.640 -0.000 0.000 0.233 188 D C -0.748 175.754 176.300 0.335 0.000 1.172 188 D CA 0.398 54.538 54.000 0.233 0.000 0.636 188 D CB -1.472 39.451 40.800 0.205 0.000 1.028 188 D HN 0.409 nan 8.370 nan 0.000 0.419 189 W N 0.298 121.680 121.300 0.136 0.000 2.314 189 W HA 0.174 4.835 4.660 0.002 0.000 0.339 189 W C 0.165 176.705 176.519 0.034 0.000 1.293 189 W CA 0.117 57.541 57.345 0.133 0.000 1.288 189 W CB 0.065 29.594 29.460 0.116 0.000 1.186 189 W HN 0.194 nan 8.180 nan 0.000 0.566 190 Y N 3.125 123.047 120.300 -0.630 0.000 2.481 190 Y HA 0.205 4.755 4.550 0.000 0.000 0.247 190 Y C 2.111 177.170 175.900 -1.402 0.000 1.151 190 Y CA 0.561 58.114 58.100 -0.911 0.000 1.238 190 Y CB 0.171 38.368 38.460 -0.439 0.000 1.179 190 Y HN 0.647 nan 8.280 nan 0.000 0.524 191 G N -0.304 107.309 108.800 -1.979 0.000 2.535 191 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 191 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 191 G C 1.126 175.173 174.900 -1.422 0.000 1.122 191 G CA 1.092 45.306 45.100 -1.476 0.000 0.769 191 G HN 0.619 nan 8.290 nan 0.000 0.549 192 H N -1.229 116.839 119.070 -1.671 0.000 2.561 192 H HA 0.250 4.806 4.556 -0.000 0.000 0.278 192 H C 2.077 177.215 175.328 -0.316 0.000 1.014 192 H CA -0.094 55.551 56.048 -0.671 0.000 1.211 192 H CB -0.775 28.780 29.762 -0.345 0.000 1.365 192 H HN 0.228 nan 8.280 nan 0.000 0.594 193 G N 0.839 109.397 108.800 -0.403 0.000 2.280 193 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.282 193 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.282 193 G C 0.946 175.868 174.900 0.036 0.000 1.000 193 G CA 0.814 45.825 45.100 -0.148 0.000 0.751 193 G HN 0.566 nan 8.290 nan 0.000 0.515 194 L N 0.004 121.398 121.223 0.285 0.000 2.492 194 L HA 0.521 4.861 4.340 -0.000 0.000 0.223 194 L C 1.327 178.251 176.870 0.090 0.000 1.132 194 L CA 1.842 56.773 54.840 0.151 0.000 0.850 194 L CB -0.098 41.971 42.059 0.017 0.000 0.966 194 L HN 1.491 nan 8.230 nan 0.000 0.454 195 G N -1.156 107.721 108.800 0.129 0.000 3.306 195 G HA2 0.478 4.438 3.960 -0.000 0.000 0.672 195 G HA3 0.478 4.438 3.960 -0.000 0.000 0.672 195 G C 0.148 175.066 174.900 0.030 0.000 1.212 195 G CA -0.535 44.597 45.100 0.053 0.000 1.150 195 G HN 0.996 nan 8.290 nan 0.000 0.509 196 G N 0.301 109.066 108.800 -0.059 0.000 2.725 196 G HA2 0.471 4.431 3.960 -0.000 0.000 0.220 196 G HA3 0.471 4.431 3.960 -0.000 0.000 0.220 196 G C 1.139 175.400 174.900 -1.065 0.000 1.357 196 G CA 0.827 45.738 45.100 -0.314 0.000 0.866 196 G HN 2.266 nan 8.290 nan 0.000 0.548 197 G N -1.141 106.872 108.800 -1.311 0.000 3.137 197 G HA2 0.584 4.544 3.960 -0.000 0.000 0.163 197 G HA3 0.584 4.544 3.960 -0.000 0.000 0.163 197 G C -0.230 174.559 174.900 -0.185 0.000 1.602 197 G CA 0.454 44.872 45.100 -1.136 0.000 1.067 197 G HN 0.832 nan 8.290 nan 0.000 0.568 198 E N 0.057 120.236 120.200 -0.035 0.000 2.279 198 E HA 0.266 4.616 4.350 -0.000 0.000 0.252 198 E C -1.077 175.556 176.600 0.056 0.000 0.894 198 E CA -0.393 56.045 56.400 0.063 0.000 0.785 198 E CB 1.886 31.705 29.700 0.198 0.000 1.237 198 E HN 0.253 nan 8.360 nan 0.000 0.418 199 D N 1.072 121.455 120.400 -0.028 0.000 2.398 199 D HA 0.100 4.739 4.640 -0.000 0.000 0.210 199 D C 0.093 176.345 176.300 -0.080 0.000 1.094 199 D CA 0.145 54.092 54.000 -0.087 0.000 0.839 199 D CB 0.381 41.088 40.800 -0.155 0.000 0.963 199 D HN 0.247 nan 8.370 nan 0.000 0.506 200 c N -0.067 118.496 118.600 -0.060 0.000 2.451 200 c HA 0.752 5.322 4.570 -0.000 0.000 0.391 200 c C 0.057 174.208 174.090 0.102 0.000 1.286 200 c CA -0.607 55.623 56.329 -0.166 0.000 1.935 200 c CB 2.045 44.310 42.510 -0.407 0.000 2.188 200 c HN -0.076 nan 8.230 nan 0.000 0.523 201 V N 0.629 120.578 119.914 0.059 0.000 2.760 201 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 201 V C -0.731 175.409 176.094 0.077 0.000 1.077 201 V CA -0.512 61.836 62.300 0.080 0.000 0.910 201 V CB 1.605 33.360 31.823 -0.113 0.000 1.008 201 V HN 1.129 nan 8.190 nan 0.000 0.424 202 H N 2.260 121.219 119.070 -0.185 0.000 2.928 202 H HA 0.850 5.406 4.556 0.001 0.000 0.371 202 H C -1.372 173.787 175.328 -0.283 0.000 1.186 202 H CA -1.237 54.628 56.048 -0.306 0.000 1.134 202 H CB 2.206 31.602 29.762 -0.610 0.000 1.824 202 H HN 0.475 nan 8.280 nan 0.000 0.554 203 I N 1.705 122.103 120.570 -0.288 0.000 2.676 203 I HA 0.368 4.538 4.170 -0.000 0.000 0.309 203 I C -0.304 175.637 176.117 -0.293 0.000 0.990 203 I CA -1.303 59.854 61.300 -0.239 0.000 1.168 203 I CB 2.001 39.915 38.000 -0.143 0.000 1.343 203 I HN 0.341 nan 8.210 nan 0.000 0.482 204 V N 1.984 121.785 119.914 -0.188 0.000 3.019 204 V HA 0.179 4.298 4.120 -0.000 0.000 0.317 204 V C 0.489 176.536 176.094 -0.079 0.000 1.094 204 V CA -0.582 61.621 62.300 -0.163 0.000 1.000 204 V CB 1.805 33.539 31.823 -0.148 0.000 1.060 204 V HN 0.700 nan 8.190 nan 0.000 0.443 205 D N 1.818 122.183 120.400 -0.059 0.000 2.357 205 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 205 D C 1.395 177.679 176.300 -0.026 0.000 0.973 205 D CA 1.728 55.708 54.000 -0.034 0.000 0.912 205 D CB -0.061 40.723 40.800 -0.026 0.000 0.900 205 D HN 0.787 nan 8.370 nan 0.000 0.501 206 N N -0.613 118.069 118.700 -0.030 0.000 2.422 206 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 206 N C 1.529 177.032 175.510 -0.011 0.000 1.080 206 N CA 0.933 53.971 53.050 -0.021 0.000 0.893 206 N CB 0.218 38.690 38.487 -0.025 0.000 0.973 206 N HN 0.120 nan 8.380 nan 0.000 0.456 207 G N -0.490 108.309 108.800 -0.002 0.000 2.241 207 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.244 207 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.244 207 G C -0.112 174.838 174.900 0.083 0.000 0.998 207 G CA 0.240 45.362 45.100 0.036 0.000 0.621 207 G HN 0.275 nan 8.290 nan 0.000 0.519 208 L N 0.081 121.321 121.223 0.030 0.000 2.464 208 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 208 L C 0.734 177.706 176.870 0.169 0.000 1.199 208 L CA -0.778 54.069 54.840 0.010 0.000 0.818 208 L CB 0.260 42.303 42.059 -0.026 0.000 1.102 208 L HN 0.141 nan 8.230 nan 0.000 0.473 209 W N 0.936 122.107 121.300 -0.215 0.000 2.516 209 W HA 0.451 5.112 4.660 0.002 0.000 0.343 209 W C -0.064 176.454 176.519 -0.002 0.000 1.094 209 W CA -1.004 56.179 57.345 -0.270 0.000 1.250 209 W CB 0.574 29.596 29.460 -0.730 0.000 1.308 209 W HN 0.365 nan 8.180 nan 0.000 0.588 210 N N 1.257 120.169 118.700 0.353 0.000 2.287 210 N HA 0.192 4.932 4.740 -0.000 0.000 0.289 210 N C -1.584 174.266 175.510 0.566 0.000 1.066 210 N CA -0.525 52.806 53.050 0.467 0.000 0.841 210 N CB 1.369 40.041 38.487 0.309 0.000 1.599 210 N HN 0.308 nan 8.380 nan 0.000 0.476 211 D N 2.411 123.140 120.400 0.548 0.000 2.304 211 D HA 0.373 5.013 4.640 -0.000 0.000 0.250 211 D C -0.358 176.089 176.300 0.246 0.000 1.107 211 D CA -0.060 54.202 54.000 0.436 0.000 0.885 211 D CB 1.109 42.164 40.800 0.426 0.000 1.192 211 D HN 0.464 nan 8.370 nan 0.000 0.436 212 I N 0.123 120.748 120.570 0.092 0.000 3.074 212 I HA 0.275 4.445 4.170 -0.000 0.000 0.310 212 I C -0.457 175.658 176.117 -0.003 0.000 1.153 212 I CA -0.793 60.487 61.300 -0.033 0.000 0.993 212 I CB 2.270 39.958 38.000 -0.520 0.000 1.237 212 I HN 0.425 nan 8.210 nan 0.000 0.443 213 S N 2.266 117.930 115.700 -0.061 0.000 2.549 213 S HA 0.057 4.527 4.470 -0.000 0.000 0.283 213 S C 1.102 175.698 174.600 -0.007 0.000 1.320 213 S CA -0.274 57.834 58.200 -0.152 0.000 1.058 213 S CB 0.249 63.165 63.200 -0.473 0.000 0.882 213 S HN 0.750 nan 8.310 nan 0.000 0.498 214 c N 3.897 122.457 118.600 -0.067 0.000 2.456 214 c HA 0.016 4.586 4.570 -0.000 0.000 0.279 214 c C 2.374 176.481 174.090 0.028 0.000 1.427 214 c CA 0.175 56.450 56.329 -0.089 0.000 1.778 214 c CB -1.441 40.969 42.510 -0.167 0.000 1.842 214 c HN 0.877 nan 8.230 nan 0.000 0.531 215 Q N 0.757 120.563 119.800 0.010 0.000 2.389 215 Q HA 0.174 4.514 4.340 -0.000 0.000 0.204 215 Q C 1.176 177.227 176.000 0.086 0.000 0.944 215 Q CA 0.350 56.168 55.803 0.025 0.000 0.908 215 Q CB 0.000 28.718 28.738 -0.034 0.000 1.002 215 Q HN 0.697 nan 8.270 nan 0.000 0.493 216 A N 0.889 123.800 122.820 0.151 0.000 2.346 216 A HA 0.307 4.627 4.320 -0.000 0.000 0.252 216 A C -0.061 177.681 177.584 0.263 0.000 1.089 216 A CA -0.246 51.888 52.037 0.162 0.000 0.797 216 A CB 0.627 19.742 19.000 0.191 0.000 1.047 216 A HN 0.086 nan 8.150 nan 0.000 0.494 217 S N 0.890 116.571 115.700 -0.032 0.000 2.433 217 S HA 0.616 5.086 4.470 -0.000 0.000 0.310 217 S C -0.587 173.674 174.600 -0.565 0.000 1.097 217 S CA -0.477 57.677 58.200 -0.076 0.000 1.103 217 S CB 0.325 63.483 63.200 -0.070 0.000 0.992 217 S HN 0.687 nan 8.310 nan 0.000 0.469 218 H N 0.315 119.327 119.070 -0.095 0.000 2.977 218 H HA 0.346 4.902 4.556 0.000 0.000 0.350 218 H C -0.320 174.969 175.328 -0.065 0.000 1.238 218 H CA -0.684 55.192 56.048 -0.286 0.000 1.124 218 H CB 1.175 30.399 29.762 -0.897 0.000 1.866 218 H HN 0.407 nan 8.280 nan 0.000 0.550 219 T N 1.313 115.907 114.554 0.067 0.000 2.934 219 T HA 0.251 4.601 4.350 -0.000 0.000 0.306 219 T C 0.443 175.215 174.700 0.120 0.000 1.042 219 T CA -0.147 62.001 62.100 0.080 0.000 1.145 219 T CB 0.151 69.054 68.868 0.058 0.000 0.982 219 T HN 0.547 nan 8.240 nan 0.000 0.544 220 A N 3.514 126.387 122.820 0.088 0.000 2.269 220 A HA 0.575 4.895 4.320 -0.000 0.000 0.302 220 A C -0.292 177.298 177.584 0.009 0.000 1.266 220 A CA -0.577 51.504 52.037 0.073 0.000 0.894 220 A CB 0.275 19.301 19.000 0.044 0.000 1.147 220 A HN 0.684 nan 8.150 nan 0.000 0.537 221 V N 3.089 123.011 119.914 0.013 0.000 2.443 221 V HA 0.283 4.403 4.120 -0.000 0.000 0.293 221 V C -0.277 175.810 176.094 -0.012 0.000 1.021 221 V CA -0.616 61.673 62.300 -0.017 0.000 0.848 221 V CB 1.061 32.860 31.823 -0.040 0.000 0.998 221 V HN 1.018 nan 8.190 nan 0.000 0.424 222 c N 4.153 122.731 118.600 -0.036 0.000 2.397 222 c HA 0.792 5.362 4.570 -0.000 0.000 0.343 222 c C 0.262 174.229 174.090 -0.205 0.000 1.188 222 c CA -0.733 55.507 56.329 -0.149 0.000 1.992 222 c CB 1.044 43.433 42.510 -0.202 0.000 2.358 222 c HN 1.014 nan 8.230 nan 0.000 0.518 223 E N 0.600 120.557 120.200 -0.405 0.000 2.277 223 E HA 0.800 5.150 4.350 -0.000 0.000 0.266 223 E C -1.758 174.316 176.600 -0.878 0.000 0.901 223 E CA -0.444 55.693 56.400 -0.439 0.000 0.782 223 E CB 1.357 30.957 29.700 -0.166 0.000 1.228 223 E HN 0.491 nan 8.360 nan 0.000 0.424 224 F N 0.463 120.335 119.950 -0.129 0.000 2.588 224 F HA 0.433 4.960 4.527 -0.001 0.000 0.314 224 F C -2.197 173.570 175.800 -0.054 0.000 1.069 224 F CA -2.478 55.510 58.000 -0.021 0.000 0.931 224 F CB 1.823 40.895 39.000 0.121 0.000 1.260 224 F HN 0.339 nan 8.300 nan 0.000 0.465 225 P HA 0.066 nan 4.420 nan 0.000 0.267 225 P C -0.444 176.878 177.300 0.037 0.000 1.201 225 P CA -0.046 63.078 63.100 0.041 0.000 0.775 225 P CB 0.588 32.318 31.700 0.049 0.000 0.854 226 A N 0.000 122.817 122.820 -0.005 0.000 2.254 226 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 226 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 226 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486