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 2foj_1_A DATA FIRST_RESID 63 DATA SEQUENCE TSWRSEATFQ FTVERFSRLS ESVLSPPCFV RNLPWKIMVM PRFXXXXXXQ DATA SEQUENCE KSVGFFLQCN AESDSTSWSC HAQAVLKIIN YRDDEKSFSR RISHLFFHKE DATA SEQUENCE NDWGFSNFMA WSEVTDPEKG FIDDDKVTFE VFVQADAPHG VAW 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 63 T HA 0.000 nan 4.350 nan 0.000 0.228 63 T C 0.000 174.737 174.700 0.062 0.000 1.109 63 T CA 0.000 62.151 62.100 0.086 0.000 1.349 63 T CB 0.000 68.965 68.868 0.161 0.000 0.612 64 S N -0.981 114.702 115.700 -0.028 0.000 2.507 64 S HA -0.044 4.429 4.470 0.005 0.000 0.235 64 S C 1.052 175.539 174.600 -0.188 0.000 0.988 64 S CA 0.494 58.614 58.200 -0.133 0.000 0.944 64 S CB -0.872 62.120 63.200 -0.347 0.000 0.762 64 S HN 0.730 nan 8.310 nan 0.000 0.526 65 W N 3.570 124.887 121.300 0.028 0.000 3.180 65 W HA 0.261 4.924 4.660 0.004 0.000 0.254 65 W C 1.164 177.701 176.519 0.031 0.000 1.318 65 W CA -0.882 56.480 57.345 0.028 0.000 1.608 65 W CB 0.023 29.488 29.460 0.008 0.000 1.124 65 W HN 0.251 nan 8.180 nan 0.000 0.694 66 R N 1.214 121.823 120.500 0.183 0.000 2.678 66 R HA -0.088 4.255 4.340 0.005 0.000 0.264 66 R C 1.062 177.419 176.300 0.095 0.000 0.995 66 R CA 1.266 57.440 56.100 0.123 0.000 1.098 66 R CB 0.342 30.691 30.300 0.083 0.000 0.949 66 R HN 0.132 nan 8.270 nan 0.000 0.422 67 S N 0.312 116.056 115.700 0.073 0.000 2.528 67 S HA -0.038 4.435 4.470 0.005 0.000 0.219 67 S C 0.180 174.756 174.600 -0.039 0.000 0.985 67 S CA 0.347 58.570 58.200 0.038 0.000 0.914 67 S CB -0.258 62.969 63.200 0.045 0.000 0.776 67 S HN 0.820 nan 8.310 nan 0.000 0.526 68 E N -0.777 119.404 120.200 -0.031 0.000 2.423 68 E HA 0.757 5.110 4.350 0.005 0.000 0.280 68 E C -1.257 175.349 176.600 0.011 0.000 1.030 68 E CA -1.311 55.033 56.400 -0.092 0.000 0.812 68 E CB 1.163 30.822 29.700 -0.068 0.000 1.313 68 E HN 0.327 nan 8.360 nan 0.000 0.456 69 A N 0.550 123.395 122.820 0.041 0.000 2.567 69 A HA 0.651 4.974 4.320 0.005 0.000 0.291 69 A C -1.372 176.412 177.584 0.333 0.000 1.048 69 A CA -0.642 51.500 52.037 0.174 0.000 0.661 69 A CB 1.910 20.960 19.000 0.083 0.000 1.288 69 A HN 0.462 nan 8.150 nan 0.000 0.424 70 T N 1.654 116.419 114.554 0.351 0.000 2.812 70 T HA 0.713 5.066 4.350 0.005 0.000 0.282 70 T C -0.938 173.984 174.700 0.370 0.000 0.990 70 T CA -0.066 62.249 62.100 0.360 0.000 0.960 70 T CB 0.424 69.425 68.868 0.221 0.000 0.948 70 T HN 1.279 nan 8.240 nan 0.000 0.438 71 F N 0.529 120.555 119.950 0.127 0.000 2.613 71 F HA 0.817 5.347 4.527 0.004 0.000 0.314 71 F C -0.816 175.080 175.800 0.160 0.000 1.075 71 F CA -1.280 56.792 58.000 0.120 0.000 0.945 71 F CB 1.460 40.517 39.000 0.094 0.000 1.310 71 F HN 0.364 nan 8.300 nan 0.000 0.467 72 Q N 1.402 121.320 119.800 0.197 0.000 2.433 72 Q HA 0.639 4.982 4.340 0.005 0.000 0.279 72 Q C -2.156 174.034 176.000 0.317 0.000 1.105 72 Q CA -0.942 54.943 55.803 0.136 0.000 0.815 72 Q CB 3.430 32.234 28.738 0.110 0.000 1.403 72 Q HN 0.719 nan 8.270 nan 0.000 0.435 73 F N 0.401 120.412 119.950 0.102 0.000 2.585 73 F HA 0.360 4.890 4.527 0.005 0.000 0.319 73 F C -1.231 174.661 175.800 0.153 0.000 1.165 73 F CA -0.353 57.726 58.000 0.132 0.000 0.949 73 F CB 1.886 40.963 39.000 0.128 0.000 1.218 73 F HN 0.333 nan 8.300 nan 0.000 0.453 74 T N 6.004 120.342 114.554 -0.360 0.000 2.733 74 T HA 0.457 4.810 4.350 0.005 0.000 0.294 74 T C -0.547 173.818 174.700 -0.558 0.000 0.956 74 T CA -0.426 61.484 62.100 -0.317 0.000 0.987 74 T CB 1.009 69.775 68.868 -0.169 0.000 0.920 74 T HN 0.338 nan 8.240 nan 0.000 0.470 75 V N 4.971 124.722 119.914 -0.272 0.000 2.432 75 V HA 0.226 4.350 4.120 0.005 0.000 0.271 75 V C 0.612 176.721 176.094 0.024 0.000 1.046 75 V CA -0.519 61.698 62.300 -0.138 0.000 0.945 75 V CB 0.589 32.543 31.823 0.218 0.000 0.992 75 V HN 0.829 nan 8.190 nan 0.000 0.471 76 E N 3.757 123.947 120.200 -0.017 0.000 2.280 76 E HA 0.532 4.886 4.350 0.005 0.000 0.264 76 E C 0.056 176.706 176.600 0.083 0.000 1.064 76 E CA -0.838 55.578 56.400 0.027 0.000 0.900 76 E CB 0.663 30.357 29.700 -0.010 0.000 1.123 76 E HN 0.461 nan 8.360 nan 0.000 0.418 77 R N 0.587 121.138 120.500 0.085 0.000 3.405 77 R HA -0.261 4.082 4.340 0.005 0.000 0.258 77 R C 0.593 176.977 176.300 0.139 0.000 1.030 77 R CA 0.096 56.253 56.100 0.095 0.000 0.691 77 R CB -1.912 28.425 30.300 0.062 0.000 1.093 77 R HN 0.578 nan 8.270 nan 0.000 0.448 78 F N 1.480 121.456 119.950 0.043 0.000 2.091 78 F HA -0.297 4.233 4.527 0.006 0.000 0.299 78 F C 2.565 178.476 175.800 0.185 0.000 1.103 78 F CA 2.287 60.329 58.000 0.070 0.000 1.228 78 F CB -0.197 38.782 39.000 -0.035 0.000 0.984 78 F HN 0.303 nan 8.300 nan 0.000 0.477 79 S N -0.101 115.775 115.700 0.292 0.000 2.440 79 S HA -0.211 4.263 4.470 0.005 0.000 0.238 79 S C 1.773 176.532 174.600 0.264 0.000 1.010 79 S CA 1.207 59.608 58.200 0.334 0.000 0.972 79 S CB -0.641 62.711 63.200 0.253 0.000 0.774 79 S HN 0.542 nan 8.310 nan 0.000 0.501 80 R N -0.104 120.483 120.500 0.145 0.000 2.334 80 R HA 0.413 4.756 4.340 0.005 0.000 0.216 80 R C -0.215 176.105 176.300 0.034 0.000 0.905 80 R CA -0.393 55.756 56.100 0.082 0.000 1.064 80 R CB -0.126 30.212 30.300 0.063 0.000 1.046 80 R HN 0.296 nan 8.270 nan 0.000 0.508 81 L N 1.501 122.731 121.223 0.011 0.000 2.601 81 L HA -0.098 4.245 4.340 0.005 0.000 0.277 81 L C 0.922 177.754 176.870 -0.062 0.000 1.219 81 L CA 0.924 55.740 54.840 -0.039 0.000 0.915 81 L CB 0.857 42.852 42.059 -0.107 0.000 1.160 81 L HN 0.161 nan 8.230 nan 0.000 0.494 82 S N 1.487 117.167 115.700 -0.034 0.000 2.631 82 S HA 0.376 4.849 4.470 0.005 0.000 0.246 82 S C 0.355 174.948 174.600 -0.011 0.000 1.068 82 S CA -0.575 57.607 58.200 -0.030 0.000 0.995 82 S CB 0.318 63.507 63.200 -0.018 0.000 0.944 82 S HN 0.600 nan 8.310 nan 0.000 0.529 83 E N 1.649 121.848 120.200 -0.001 0.000 2.299 83 E HA 0.510 4.863 4.350 0.005 0.000 0.260 83 E C -0.977 175.633 176.600 0.018 0.000 0.944 83 E CA -0.565 55.839 56.400 0.008 0.000 0.815 83 E CB 1.795 31.500 29.700 0.008 0.000 1.252 83 E HN 0.179 nan 8.360 nan 0.000 0.418 84 S N 0.425 116.136 115.700 0.018 0.000 2.564 84 S HA 0.290 4.763 4.470 0.005 0.000 0.278 84 S C -0.138 174.483 174.600 0.035 0.000 1.333 84 S CA -0.598 57.618 58.200 0.026 0.000 1.048 84 S CB 0.085 63.286 63.200 0.002 0.000 0.900 84 S HN 0.345 nan 8.310 nan 0.000 0.505 85 V N 3.896 123.844 119.914 0.056 0.000 2.769 85 V HA 0.755 4.878 4.120 0.005 0.000 0.312 85 V C -0.858 175.267 176.094 0.051 0.000 1.061 85 V CA -0.946 61.409 62.300 0.092 0.000 0.931 85 V CB 1.363 33.298 31.823 0.185 0.000 1.010 85 V HN 0.817 nan 8.190 nan 0.000 0.433 86 L N 3.708 124.916 121.223 -0.025 0.000 2.365 86 L HA 0.703 5.046 4.340 0.005 0.000 0.273 86 L C 0.588 177.121 176.870 -0.561 0.000 1.000 86 L CA -0.448 54.273 54.840 -0.198 0.000 0.819 86 L CB 2.431 44.417 42.059 -0.123 0.000 1.284 86 L HN 1.049 nan 8.230 nan 0.000 0.418 87 S N 2.193 117.332 115.700 -0.934 0.000 2.645 87 S HA 0.606 5.079 4.470 0.005 0.000 0.266 87 S C -2.530 171.782 174.600 -0.479 0.000 1.258 87 S CA -1.114 56.260 58.200 -1.377 0.000 0.990 87 S CB 1.050 63.628 63.200 -1.036 0.000 0.967 87 S HN 0.284 nan 8.310 nan 0.000 0.556 88 P HA 0.363 nan 4.420 nan 0.000 0.274 88 P C -2.446 174.737 177.300 -0.195 0.000 1.256 88 P CA -1.391 61.628 63.100 -0.135 0.000 0.795 88 P CB -0.145 31.543 31.700 -0.021 0.000 1.038 89 P HA 0.092 nan 4.420 nan 0.000 0.278 89 P C -0.998 175.940 177.300 -0.602 0.000 1.238 89 P CA -0.110 62.691 63.100 -0.498 0.000 0.794 89 P CB 0.733 32.026 31.700 -0.678 0.000 0.955 90 C N 4.936 123.760 119.300 -0.794 0.000 2.301 90 C HA 0.578 5.041 4.460 0.005 0.000 0.323 90 C C -0.470 174.186 174.990 -0.556 0.000 1.265 90 C CA -0.781 57.809 59.018 -0.713 0.000 1.503 90 C CB -1.547 25.401 27.740 -1.320 0.000 2.195 90 C HN 0.407 nan 8.230 nan 0.000 0.477 91 F N 5.245 125.098 119.950 -0.162 0.000 2.438 91 F HA 0.559 5.089 4.527 0.005 0.000 0.356 91 F C 0.435 176.198 175.800 -0.061 0.000 1.099 91 F CA 0.001 57.944 58.000 -0.095 0.000 1.185 91 F CB 1.121 40.021 39.000 -0.167 0.000 1.115 91 F HN 0.314 nan 8.300 nan 0.000 0.526 92 V N 4.377 124.411 119.914 0.200 0.000 2.668 92 V HA 0.443 4.566 4.120 0.005 0.000 0.304 92 V C -0.048 176.169 176.094 0.204 0.000 1.071 92 V CA -1.335 61.015 62.300 0.082 0.000 0.894 92 V CB 1.837 33.503 31.823 -0.262 0.000 1.008 92 V HN 0.703 nan 8.190 nan 0.000 0.425 93 R N 3.487 124.047 120.500 0.099 0.000 3.641 93 R HA -0.222 4.121 4.340 0.005 0.000 0.286 93 R C 0.846 177.057 176.300 -0.149 0.000 1.153 93 R CA 1.023 57.193 56.100 0.117 0.000 0.775 93 R CB -2.113 28.310 30.300 0.206 0.000 1.215 93 R HN 1.148 nan 8.270 nan 0.000 0.474 94 N N -0.941 117.525 118.700 -0.390 0.000 2.753 94 N HA -0.235 4.508 4.740 0.005 0.000 0.251 94 N C -0.680 174.683 175.510 -0.245 0.000 1.097 94 N CA 1.106 53.764 53.050 -0.653 0.000 0.786 94 N CB -0.346 37.148 38.487 -1.656 0.000 1.137 94 N HN 0.360 nan 8.380 nan 0.000 0.566 95 L N 0.766 121.940 121.223 -0.080 0.000 2.330 95 L HA 0.605 4.948 4.340 0.005 0.000 0.271 95 L C -2.173 174.490 176.870 -0.344 0.000 1.013 95 L CA -1.768 52.924 54.840 -0.246 0.000 0.816 95 L CB 1.775 43.560 42.059 -0.456 0.000 1.287 95 L HN -0.096 nan 8.230 nan 0.000 0.435 96 P HA 0.131 nan 4.420 nan 0.000 0.287 96 P C -1.668 175.164 177.300 -0.781 0.000 1.294 96 P CA -0.359 62.237 63.100 -0.839 0.000 0.776 96 P CB 0.404 31.686 31.700 -0.698 0.000 0.889 97 W N 3.902 124.844 121.300 -0.598 0.000 2.606 97 W HA 0.520 5.184 4.660 0.008 0.000 0.332 97 W C 0.384 176.688 176.519 -0.359 0.000 1.052 97 W CA -0.311 56.788 57.345 -0.409 0.000 1.223 97 W CB 1.962 31.210 29.460 -0.352 0.000 1.383 97 W HN 0.161 nan 8.180 nan 0.000 0.524 98 K N 2.548 123.020 120.400 0.119 0.000 2.477 98 K HA 0.583 4.906 4.320 0.005 0.000 0.255 98 K C -1.085 175.704 176.600 0.316 0.000 0.952 98 K CA -1.063 55.317 56.287 0.155 0.000 0.826 98 K CB 2.640 35.113 32.500 -0.046 0.000 1.331 98 K HN 0.328 nan 8.250 nan 0.000 0.437 99 I N 2.414 123.152 120.570 0.279 0.000 2.396 99 I HA 0.289 4.463 4.170 0.005 0.000 0.292 99 I C -0.276 175.904 176.117 0.105 0.000 0.999 99 I CA -0.337 61.107 61.300 0.240 0.000 1.310 99 I CB 1.052 39.173 38.000 0.202 0.000 1.404 99 I HN 0.432 nan 8.210 nan 0.000 0.496 100 M N 7.419 127.151 119.600 0.219 0.000 2.190 100 M HA 0.564 5.047 4.480 0.005 0.000 0.312 100 M C -1.914 174.507 176.300 0.202 0.000 0.990 100 M CA -0.544 54.856 55.300 0.167 0.000 0.927 100 M CB 1.544 34.261 32.600 0.194 0.000 1.571 100 M HN 0.285 nan 8.290 nan 0.000 0.427 101 V N 6.718 126.661 119.914 0.049 0.000 2.656 101 V HA 0.704 4.828 4.120 0.005 0.000 0.307 101 V C -0.507 175.635 176.094 0.080 0.000 1.051 101 V CA -0.629 61.651 62.300 -0.034 0.000 0.893 101 V CB 2.040 33.581 31.823 -0.469 0.000 0.999 101 V HN 1.028 nan 8.190 nan 0.000 0.426 102 M N 4.203 123.905 119.600 0.169 0.000 2.471 102 M HA 0.677 5.160 4.480 0.005 0.000 0.284 102 M C -3.279 173.124 176.300 0.172 0.000 1.203 102 M CA -1.655 53.730 55.300 0.142 0.000 0.915 102 M CB 2.845 35.518 32.600 0.122 0.000 1.734 102 M HN 0.311 nan 8.290 nan 0.000 0.485 103 P HA 0.396 nan 4.420 nan 0.000 0.275 103 P C -1.317 175.927 177.300 -0.093 0.000 1.227 103 P CA -0.174 62.832 63.100 -0.156 0.000 0.781 103 P CB 0.936 32.319 31.700 -0.528 0.000 0.906 104 R N 1.820 122.193 120.500 -0.212 0.000 2.837 104 R HA 0.679 5.022 4.340 0.005 0.000 0.271 104 R C -0.367 175.706 176.300 -0.378 0.000 0.993 104 R CA -0.618 55.450 56.100 -0.053 0.000 0.931 104 R CB 1.070 31.443 30.300 0.122 0.000 1.206 104 R HN 0.409 nan 8.270 nan 0.000 0.474 113 K N -0.068 120.035 120.400 -0.495 0.000 11.238 113 K HA -0.294 4.029 4.320 0.005 0.000 0.527 113 K C -0.279 176.303 176.600 -0.030 0.000 0.396 113 K CA 2.477 58.616 56.287 -0.247 0.000 1.912 113 K CB -1.498 30.767 32.500 -0.392 0.000 0.792 113 K HN 0.946 nan 8.250 nan 0.000 1.257 114 S N -1.327 114.326 115.700 -0.079 0.000 2.595 114 S HA 0.691 5.164 4.470 0.005 0.000 0.281 114 S C -0.669 174.138 174.600 0.344 0.000 1.117 114 S CA -0.549 57.752 58.200 0.169 0.000 0.873 114 S CB 2.362 65.629 63.200 0.112 0.000 1.108 114 S HN 0.267 nan 8.310 nan 0.000 0.477 115 V N 1.925 122.110 119.914 0.451 0.000 2.406 115 V HA 0.610 4.733 4.120 0.005 0.000 0.272 115 V C 1.080 177.436 176.094 0.437 0.000 1.043 115 V CA -0.002 62.619 62.300 0.535 0.000 0.915 115 V CB 0.691 32.807 31.823 0.489 0.000 0.988 115 V HN 1.086 nan 8.190 nan 0.000 0.466 116 G N 4.434 113.475 108.800 0.403 0.000 2.353 116 G HA2 0.527 4.490 3.960 0.005 0.000 0.284 116 G HA3 0.527 4.490 3.960 0.005 0.000 0.284 116 G C -1.108 174.045 174.900 0.421 0.000 1.172 116 G CA -0.096 45.264 45.100 0.433 0.000 0.854 116 G HN 0.460 nan 8.290 nan 0.000 0.485 117 F N 3.599 123.526 119.950 -0.038 0.000 2.671 117 F HA 0.709 5.239 4.527 0.005 0.000 0.332 117 F C -1.908 173.721 175.800 -0.284 0.000 1.189 117 F CA -2.561 55.374 58.000 -0.109 0.000 0.988 117 F CB 1.054 39.843 39.000 -0.351 0.000 1.258 117 F HN 0.327 nan 8.300 nan 0.000 0.471 118 F N 5.377 125.521 119.950 0.323 0.000 2.603 118 F HA 0.629 5.159 4.527 0.006 0.000 0.317 118 F C -1.065 174.844 175.800 0.181 0.000 1.066 118 F CA -1.283 56.800 58.000 0.137 0.000 0.941 118 F CB 1.707 40.776 39.000 0.116 0.000 1.291 118 F HN 0.264 nan 8.300 nan 0.000 0.472 119 L N 2.240 123.709 121.223 0.410 0.000 2.296 119 L HA 0.508 4.851 4.340 0.005 0.000 0.286 119 L C -0.664 176.510 176.870 0.506 0.000 1.023 119 L CA -0.222 54.874 54.840 0.427 0.000 0.812 119 L CB 1.304 43.620 42.059 0.428 0.000 1.223 119 L HN 0.710 nan 8.230 nan 0.000 0.421 120 Q N 4.364 124.373 119.800 0.348 0.000 2.309 120 Q HA 0.553 4.896 4.340 0.005 0.000 0.264 120 Q C -1.727 174.246 176.000 -0.045 0.000 1.008 120 Q CA -0.691 55.244 55.803 0.220 0.000 0.853 120 Q CB 1.962 30.771 28.738 0.119 0.000 1.314 120 Q HN 0.846 nan 8.270 nan 0.000 0.448 121 C N 4.559 123.734 119.300 -0.208 0.000 2.431 121 C HA 0.418 4.881 4.460 0.005 0.000 0.321 121 C C 0.227 174.855 174.990 -0.603 0.000 1.202 121 C CA -0.193 58.356 59.018 -0.782 0.000 1.398 121 C CB -0.207 26.666 27.740 -1.444 0.000 2.047 121 C HN 1.183 nan 8.230 nan 0.000 0.465 122 N N 2.715 120.933 118.700 -0.803 0.000 2.716 122 N HA -0.247 4.497 4.740 0.005 0.000 0.250 122 N C 1.065 176.316 175.510 -0.431 0.000 1.033 122 N CA 0.571 53.139 53.050 -0.802 0.000 0.727 122 N CB -0.223 37.334 38.487 -1.550 0.000 0.950 122 N HN 0.974 nan 8.380 nan 0.000 0.541 123 A N -0.018 122.674 122.820 -0.213 0.000 1.968 123 A HA -0.125 4.198 4.320 0.005 0.000 0.217 123 A C 1.770 179.332 177.584 -0.036 0.000 1.169 123 A CA 1.414 53.428 52.037 -0.039 0.000 0.638 123 A CB -0.083 18.901 19.000 -0.026 0.000 0.812 123 A HN 0.671 nan 8.150 nan 0.000 0.446 124 E N 0.131 120.272 120.200 -0.098 0.000 2.358 124 E HA 0.019 4.372 4.350 0.005 0.000 0.195 124 E C 0.737 177.306 176.600 -0.052 0.000 1.010 124 E CA 0.231 56.591 56.400 -0.066 0.000 0.856 124 E CB 0.041 29.693 29.700 -0.081 0.000 0.795 124 E HN 0.423 nan 8.360 nan 0.000 0.504 125 S N 1.823 117.467 115.700 -0.093 0.000 2.562 125 S HA -0.043 4.430 4.470 0.005 0.000 0.281 125 S C 0.794 175.421 174.600 0.044 0.000 1.333 125 S CA -0.436 57.724 58.200 -0.065 0.000 1.052 125 S CB 0.638 63.722 63.200 -0.194 0.000 0.884 125 S HN 0.248 nan 8.310 nan 0.000 0.506 126 D N 2.823 123.253 120.400 0.050 0.000 2.340 126 D HA 0.009 4.652 4.640 0.005 0.000 0.220 126 D C 0.669 177.030 176.300 0.100 0.000 1.039 126 D CA -0.032 54.012 54.000 0.073 0.000 0.866 126 D CB -0.163 40.663 40.800 0.045 0.000 0.913 126 D HN 0.331 nan 8.370 nan 0.000 0.523 127 S N 0.251 116.045 115.700 0.156 0.000 2.572 127 S HA 0.196 4.669 4.470 0.005 0.000 0.279 127 S C 1.025 175.749 174.600 0.207 0.000 1.341 127 S CA 0.259 58.592 58.200 0.221 0.000 1.043 127 S CB 0.877 64.272 63.200 0.325 0.000 0.887 127 S HN 0.352 nan 8.310 nan 0.000 0.516 128 T N -0.439 114.120 114.554 0.009 0.000 3.170 128 T HA 0.207 4.560 4.350 0.005 0.000 0.288 128 T C 1.039 175.659 174.700 -0.134 0.000 0.992 128 T CA 0.216 62.063 62.100 -0.422 0.000 0.909 128 T CB -0.267 68.198 68.868 -0.673 0.000 1.133 128 T HN 0.576 nan 8.240 nan 0.000 0.530 129 S N 0.135 115.903 115.700 0.113 0.000 2.511 129 S HA 0.209 4.682 4.470 0.005 0.000 0.214 129 S C 0.849 175.547 174.600 0.164 0.000 0.997 129 S CA -1.048 57.266 58.200 0.189 0.000 0.908 129 S CB -0.505 62.940 63.200 0.408 0.000 0.803 129 S HN 0.719 nan 8.310 nan 0.000 0.504 130 W N 3.034 124.393 121.300 0.099 0.000 2.215 130 W HA 0.713 5.376 4.660 0.004 0.000 0.342 130 W C -0.596 176.001 176.519 0.131 0.000 1.237 130 W CA -0.508 56.872 57.345 0.058 0.000 1.283 130 W CB 0.204 29.679 29.460 0.025 0.000 1.131 130 W HN 0.308 nan 8.180 nan 0.000 0.606 131 S N 1.619 117.479 115.700 0.266 0.000 2.537 131 S HA 0.560 5.033 4.470 0.005 0.000 0.271 131 S C -1.588 173.225 174.600 0.354 0.000 1.148 131 S CA -0.845 57.436 58.200 0.134 0.000 0.868 131 S CB 1.321 64.501 63.200 -0.033 0.000 1.115 131 S HN 1.006 nan 8.310 nan 0.000 0.461 132 C N 3.755 123.286 119.300 0.384 0.000 2.705 132 C HA 0.575 5.038 4.460 0.005 0.000 0.369 132 C C -1.001 174.240 174.990 0.419 0.000 1.069 132 C CA -0.279 58.980 59.018 0.403 0.000 1.260 132 C CB 0.355 28.358 27.740 0.438 0.000 1.764 132 C HN 1.117 nan 8.230 nan 0.000 0.469 133 H N 3.582 122.807 119.070 0.258 0.000 2.502 133 H HA 0.724 5.283 4.556 0.005 0.000 0.327 133 H C -0.206 175.277 175.328 0.258 0.000 1.099 133 H CA 0.922 57.096 56.048 0.211 0.000 1.323 133 H CB 1.801 31.614 29.762 0.085 0.000 1.450 133 H HN 1.018 nan 8.280 nan 0.000 0.502 134 A N 4.593 127.522 122.820 0.181 0.000 2.594 134 A HA 0.425 4.749 4.320 0.005 0.000 0.295 134 A C -1.193 176.486 177.584 0.159 0.000 1.071 134 A CA -0.772 51.391 52.037 0.210 0.000 0.685 134 A CB 2.012 21.091 19.000 0.132 0.000 1.285 134 A HN 0.736 nan 8.150 nan 0.000 0.405 135 Q N -0.401 119.449 119.800 0.082 0.000 2.345 135 Q HA 0.758 5.101 4.340 0.005 0.000 0.268 135 Q C -0.592 175.390 176.000 -0.030 0.000 1.054 135 Q CA -0.695 55.153 55.803 0.075 0.000 0.835 135 Q CB 2.501 31.283 28.738 0.074 0.000 1.339 135 Q HN 1.250 nan 8.270 nan 0.000 0.447 136 A N 1.091 123.930 122.820 0.032 0.000 2.606 136 A HA 0.672 4.995 4.320 0.005 0.000 0.293 136 A C -1.543 176.085 177.584 0.073 0.000 1.082 136 A CA -0.515 51.511 52.037 -0.020 0.000 0.685 136 A CB 1.615 20.616 19.000 0.003 0.000 1.284 136 A HN 0.393 nan 8.150 nan 0.000 0.408 137 V N 1.698 121.673 119.914 0.101 0.000 2.334 137 V HA 0.418 4.541 4.120 0.005 0.000 0.281 137 V C -0.976 175.179 176.094 0.102 0.000 1.016 137 V CA -0.334 62.049 62.300 0.138 0.000 0.832 137 V CB 0.920 32.872 31.823 0.215 0.000 0.999 137 V HN 0.652 nan 8.190 nan 0.000 0.439 138 L N 5.547 126.803 121.223 0.055 0.000 2.264 138 L HA 0.577 4.920 4.340 0.005 0.000 0.289 138 L C -0.025 176.979 176.870 0.222 0.000 1.044 138 L CA 0.315 55.103 54.840 -0.087 0.000 0.807 138 L CB 1.108 42.812 42.059 -0.592 0.000 1.192 138 L HN 0.613 nan 8.230 nan 0.000 0.425 139 K N 3.930 124.556 120.400 0.376 0.000 2.468 139 K HA 0.618 4.941 4.320 0.005 0.000 0.252 139 K C -1.352 175.380 176.600 0.221 0.000 0.932 139 K CA -0.519 55.965 56.287 0.327 0.000 0.794 139 K CB 1.519 34.116 32.500 0.163 0.000 1.241 139 K HN 0.483 nan 8.250 nan 0.000 0.428 140 I N 5.500 126.156 120.570 0.142 0.000 2.312 140 I HA 0.224 4.397 4.170 0.005 0.000 0.290 140 I C 0.119 176.250 176.117 0.023 0.000 1.008 140 I CA -1.024 60.157 61.300 -0.197 0.000 1.226 140 I CB 1.081 38.879 38.000 -0.337 0.000 1.371 140 I HN 0.505 nan 8.210 nan 0.000 0.468 141 I N 6.032 126.564 120.570 -0.064 0.000 2.618 141 I HA -0.007 4.166 4.170 0.005 0.000 0.284 141 I C 0.563 176.737 176.117 0.095 0.000 1.146 141 I CA 0.332 61.648 61.300 0.026 0.000 1.425 141 I CB 0.141 38.125 38.000 -0.028 0.000 1.383 141 I HN 0.612 nan 8.210 nan 0.000 0.562 142 N N 6.331 125.023 118.700 -0.014 0.000 2.485 142 N HA 0.022 4.765 4.740 0.005 0.000 0.243 142 N C 0.708 176.072 175.510 -0.243 0.000 0.987 142 N CA -0.357 52.490 53.050 -0.337 0.000 0.940 142 N CB 0.856 38.993 38.487 -0.584 0.000 1.122 142 N HN 0.505 nan 8.380 nan 0.000 0.509 143 Y N 3.910 124.091 120.300 -0.198 0.000 2.421 143 Y HA 0.074 4.627 4.550 0.005 0.000 0.292 143 Y C 1.613 177.430 175.900 -0.140 0.000 1.136 143 Y CA 0.865 58.879 58.100 -0.143 0.000 1.255 143 Y CB -0.070 38.315 38.460 -0.125 0.000 0.991 143 Y HN 0.394 nan 8.280 nan 0.000 0.552 144 R N -0.113 119.945 120.500 -0.738 0.000 2.127 144 R HA 0.024 4.367 4.340 0.005 0.000 0.217 144 R C -0.330 175.803 176.300 -0.279 0.000 1.074 144 R CA 1.144 56.946 56.100 -0.497 0.000 0.991 144 R CB 0.117 30.042 30.300 -0.625 0.000 0.895 144 R HN 0.252 nan 8.270 nan 0.000 0.450 145 D N -0.550 119.677 120.400 -0.288 0.000 2.452 145 D HA 0.007 4.650 4.640 0.005 0.000 0.226 145 D C -0.764 175.439 176.300 -0.162 0.000 1.366 145 D CA -0.336 53.550 54.000 -0.190 0.000 0.986 145 D CB 1.319 42.003 40.800 -0.192 0.000 1.420 145 D HN -0.160 nan 8.370 nan 0.000 0.583 146 D N 2.207 122.546 120.400 -0.101 0.000 2.263 146 D HA -0.109 4.534 4.640 0.005 0.000 0.208 146 D C 1.163 177.435 176.300 -0.046 0.000 0.971 146 D CA 1.173 55.133 54.000 -0.066 0.000 0.867 146 D CB 0.498 41.274 40.800 -0.041 0.000 0.929 146 D HN 0.494 nan 8.370 nan 0.000 0.492 147 E N -0.483 119.685 120.200 -0.054 0.000 2.409 147 E HA -0.094 4.259 4.350 0.005 0.000 0.198 147 E C 1.272 177.860 176.600 -0.020 0.000 1.024 147 E CA 0.511 56.892 56.400 -0.032 0.000 0.861 147 E CB 0.211 29.888 29.700 -0.037 0.000 0.788 147 E HN 0.196 nan 8.360 nan 0.000 0.521 148 K N 0.551 120.917 120.400 -0.056 0.000 2.374 148 K HA 0.168 4.491 4.320 0.005 0.000 0.196 148 K C 0.399 177.033 176.600 0.056 0.000 1.023 148 K CA 0.035 56.291 56.287 -0.051 0.000 1.103 148 K CB 0.708 33.085 32.500 -0.204 0.000 0.848 148 K HN -0.107 nan 8.250 nan 0.000 0.528 149 S N 1.362 117.108 115.700 0.078 0.000 2.560 149 S HA 0.115 4.588 4.470 0.005 0.000 0.284 149 S C -0.339 174.458 174.600 0.328 0.000 1.327 149 S CA -0.265 58.070 58.200 0.225 0.000 1.055 149 S CB 0.188 63.454 63.200 0.111 0.000 0.868 149 S HN 0.168 nan 8.310 nan 0.000 0.506 150 F N 3.237 123.338 119.950 0.252 0.000 2.427 150 F HA 0.566 5.097 4.527 0.006 0.000 0.346 150 F C 0.236 176.155 175.800 0.199 0.000 1.120 150 F CA -0.574 57.512 58.000 0.143 0.000 1.033 150 F CB 0.938 39.965 39.000 0.045 0.000 1.126 150 F HN 0.555 nan 8.300 nan 0.000 0.462 151 S N 6.254 121.552 115.700 -0.669 0.000 2.595 151 S HA 0.863 5.336 4.470 0.005 0.000 0.281 151 S C -1.099 173.065 174.600 -0.728 0.000 1.117 151 S CA -1.031 56.928 58.200 -0.401 0.000 0.873 151 S CB 2.548 65.684 63.200 -0.107 0.000 1.108 151 S HN 0.770 nan 8.310 nan 0.000 0.477 152 R N 0.129 120.399 120.500 -0.384 0.000 2.698 152 R HA 0.572 4.915 4.340 0.005 0.000 0.275 152 R C -0.826 175.457 176.300 -0.029 0.000 1.001 152 R CA -0.939 54.918 56.100 -0.405 0.000 0.896 152 R CB 2.243 32.004 30.300 -0.899 0.000 1.218 152 R HN 0.903 nan 8.270 nan 0.000 0.462 153 R N 2.333 122.868 120.500 0.058 0.000 2.720 153 R HA 0.733 5.076 4.340 0.005 0.000 0.272 153 R C -0.266 176.196 176.300 0.270 0.000 0.991 153 R CA -0.765 55.426 56.100 0.153 0.000 1.010 153 R CB 1.099 31.463 30.300 0.108 0.000 1.141 153 R HN 0.643 nan 8.270 nan 0.000 0.494 154 I N -2.565 118.148 120.570 0.239 0.000 2.994 154 I HA 0.626 4.799 4.170 0.005 0.000 0.306 154 I C -1.094 175.152 176.117 0.214 0.000 1.195 154 I CA -0.980 60.481 61.300 0.268 0.000 1.001 154 I CB 2.685 40.878 38.000 0.323 0.000 1.244 154 I HN 0.640 nan 8.210 nan 0.000 0.437 155 S N 1.661 117.474 115.700 0.188 0.000 2.668 155 S HA 0.649 5.122 4.470 0.005 0.000 0.277 155 S C -1.481 173.069 174.600 -0.083 0.000 1.170 155 S CA -0.295 57.971 58.200 0.111 0.000 0.994 155 S CB 0.608 63.910 63.200 0.171 0.000 1.051 155 S HN 0.977 nan 8.310 nan 0.000 0.484 156 H N 2.843 121.604 119.070 -0.516 0.000 3.079 156 H HA 0.570 5.129 4.556 0.005 0.000 0.356 156 H C -1.748 173.008 175.328 -0.954 0.000 1.221 156 H CA -0.605 54.879 56.048 -0.940 0.000 1.185 156 H CB 1.144 30.015 29.762 -1.485 0.000 1.882 156 H HN 0.566 nan 8.280 nan 0.000 0.543 157 L N 5.122 125.496 121.223 -1.414 0.000 2.282 157 L HA 0.399 4.742 4.340 0.005 0.000 0.287 157 L C -1.459 174.845 176.870 -0.944 0.000 1.075 157 L CA 0.026 54.388 54.840 -0.797 0.000 0.839 157 L CB -0.858 40.967 42.059 -0.390 0.000 1.219 157 L HN 0.447 nan 8.230 nan 0.000 0.434 158 F N 6.507 126.242 119.950 -0.358 0.000 2.412 158 F HA 0.532 5.062 4.527 0.004 0.000 0.348 158 F C 0.234 175.965 175.800 -0.114 0.000 1.102 158 F CA 0.123 58.096 58.000 -0.044 0.000 1.196 158 F CB 0.639 39.796 39.000 0.262 0.000 1.144 158 F HN 0.506 nan 8.300 nan 0.000 0.541 159 F N -0.851 118.816 119.950 -0.472 0.000 2.779 159 F HA 0.341 4.871 4.527 0.005 0.000 0.316 159 F C 0.827 176.147 175.800 -0.801 0.000 1.164 159 F CA -1.498 55.778 58.000 -1.208 0.000 0.924 159 F CB 0.493 39.067 39.000 -0.709 0.000 1.348 159 F HN 0.495 nan 8.300 nan 0.000 0.467 160 H N -0.174 118.360 119.070 -0.892 0.000 2.426 160 H HA -0.002 4.557 4.556 0.005 0.000 0.298 160 H C 0.912 176.004 175.328 -0.393 0.000 1.107 160 H CA 2.358 58.235 56.048 -0.284 0.000 1.298 160 H CB -0.131 29.606 29.762 -0.043 0.000 1.377 160 H HN 0.621 nan 8.280 nan 0.000 0.519 161 K N -0.045 119.474 120.400 -1.467 0.000 2.361 161 K HA 0.066 4.389 4.320 0.005 0.000 0.196 161 K C 0.083 176.179 176.600 -0.840 0.000 1.039 161 K CA 0.668 56.297 56.287 -1.096 0.000 1.001 161 K CB 0.556 32.472 32.500 -0.973 0.000 0.795 161 K HN 0.496 nan 8.250 nan 0.000 0.495 162 E N 1.241 120.809 120.200 -1.054 0.000 3.666 162 E HA 0.016 4.369 4.350 0.005 0.000 0.230 162 E C -0.570 175.990 176.600 -0.068 0.000 1.235 162 E CA -0.165 56.009 56.400 -0.377 0.000 1.096 162 E CB 0.537 30.123 29.700 -0.190 0.000 1.287 162 E HN 0.225 nan 8.360 nan 0.000 0.406 163 N N 0.671 119.393 118.700 0.037 0.000 2.461 163 N HA -0.074 4.669 4.740 0.005 0.000 0.188 163 N C -0.290 175.524 175.510 0.506 0.000 1.134 163 N CA 0.257 53.517 53.050 0.349 0.000 0.878 163 N CB 0.227 38.903 38.487 0.313 0.000 0.972 163 N HN 0.237 nan 8.380 nan 0.000 0.456 164 D N -2.572 118.063 120.400 0.391 0.000 2.661 164 D HA 0.377 5.020 4.640 0.005 0.000 0.228 164 D C -1.534 175.028 176.300 0.437 0.000 1.183 164 D CA -0.792 53.496 54.000 0.480 0.000 0.844 164 D CB 0.944 41.888 40.800 0.241 0.000 1.555 164 D HN 0.156 nan 8.370 nan 0.000 0.453 165 W N 1.386 122.810 121.300 0.207 0.000 3.425 165 W HA 0.515 5.178 4.660 0.005 0.000 0.318 165 W C -0.809 175.750 176.519 0.066 0.000 1.201 165 W CA -0.350 56.946 57.345 -0.081 0.000 1.212 165 W CB 2.054 31.152 29.460 -0.603 0.000 1.355 165 W HN 0.918 nan 8.180 nan 0.000 0.515 166 G N 1.945 110.495 108.800 -0.417 0.000 2.441 166 G HA2 0.434 4.397 3.960 0.005 0.000 0.225 166 G HA3 0.434 4.397 3.960 0.005 0.000 0.225 166 G C -2.390 171.725 174.900 -1.308 0.000 1.200 166 G CA -0.719 43.920 45.100 -0.768 0.000 0.947 166 G HN 0.218 nan 8.290 nan 0.000 0.484 167 F N 1.073 120.489 119.950 -0.890 0.000 2.536 167 F HA 0.494 5.024 4.527 0.004 0.000 0.322 167 F C 1.348 176.874 175.800 -0.457 0.000 1.144 167 F CA -0.127 57.583 58.000 -0.483 0.000 0.924 167 F CB 2.403 41.337 39.000 -0.111 0.000 1.181 167 F HN 0.494 nan 8.300 nan 0.000 0.438 168 S N 0.668 116.391 115.700 0.039 0.000 2.428 168 S HA -0.148 4.325 4.470 0.005 0.000 0.230 168 S C 0.750 175.491 174.600 0.235 0.000 1.014 168 S CA 0.962 59.329 58.200 0.279 0.000 0.957 168 S CB -0.320 63.058 63.200 0.296 0.000 0.784 168 S HN 0.755 nan 8.310 nan 0.000 0.499 169 N N -0.462 118.364 118.700 0.210 0.000 2.914 169 N HA 0.274 5.017 4.740 0.005 0.000 0.304 169 N C 0.128 175.750 175.510 0.187 0.000 1.727 169 N CA -0.398 52.760 53.050 0.180 0.000 0.986 169 N CB -0.051 38.504 38.487 0.112 0.000 1.297 169 N HN 0.264 nan 8.380 nan 0.000 0.490 170 F N 1.573 121.606 119.950 0.138 0.000 2.146 170 F HA 0.164 4.694 4.527 0.004 0.000 0.298 170 F C 0.432 176.298 175.800 0.110 0.000 1.096 170 F CA 1.303 59.374 58.000 0.119 0.000 1.275 170 F CB 0.288 39.448 39.000 0.267 0.000 1.008 170 F HN 0.221 nan 8.300 nan 0.000 0.480 171 M N -1.138 118.627 119.600 0.275 0.000 2.578 171 M HA 0.405 4.888 4.480 0.005 0.000 0.276 171 M C -0.823 175.502 176.300 0.041 0.000 1.245 171 M CA -0.859 54.454 55.300 0.021 0.000 0.871 171 M CB 2.028 34.627 32.600 -0.001 0.000 1.722 171 M HN -0.149 nan 8.290 nan 0.000 0.473 172 A N 1.556 124.345 122.820 -0.052 0.000 2.477 172 A HA 0.036 4.359 4.320 0.005 0.000 0.246 172 A C 0.602 178.237 177.584 0.085 0.000 1.078 172 A CA -0.101 51.951 52.037 0.024 0.000 0.770 172 A CB 0.022 19.008 19.000 -0.023 0.000 1.011 172 A HN 1.085 nan 8.150 nan 0.000 0.494 173 W N 2.672 123.963 121.300 -0.016 0.000 2.363 173 W HA -0.223 4.440 4.660 0.005 0.000 0.296 173 W C 2.038 178.578 176.519 0.035 0.000 1.212 173 W CA 2.365 59.728 57.345 0.031 0.000 1.260 173 W CB -0.325 29.122 29.460 -0.020 0.000 1.131 173 W HN 0.902 nan 8.180 nan 0.000 0.530 174 S N -0.218 115.605 115.700 0.205 0.000 2.399 174 S HA -0.284 4.189 4.470 0.005 0.000 0.231 174 S C 1.689 176.295 174.600 0.011 0.000 1.022 174 S CA 1.592 59.861 58.200 0.115 0.000 0.983 174 S CB -0.668 62.593 63.200 0.102 0.000 0.803 174 S HN 0.523 nan 8.310 nan 0.000 0.480 175 E N 0.954 121.132 120.200 -0.036 0.000 2.046 175 E HA -0.076 4.277 4.350 0.005 0.000 0.190 175 E C 1.933 178.465 176.600 -0.114 0.000 0.982 175 E CA 1.156 57.514 56.400 -0.070 0.000 0.800 175 E CB -0.129 29.497 29.700 -0.124 0.000 0.756 175 E HN 0.423 nan 8.360 nan 0.000 0.449 176 V N 1.288 121.044 119.914 -0.262 0.000 2.407 176 V HA -0.224 3.899 4.120 0.005 0.000 0.248 176 V C 2.533 178.453 176.094 -0.289 0.000 1.055 176 V CA 2.155 64.218 62.300 -0.396 0.000 1.049 176 V CB -0.836 30.652 31.823 -0.558 0.000 0.662 176 V HN 0.539 nan 8.190 nan 0.000 0.455 177 T N -2.926 111.466 114.554 -0.269 0.000 3.129 177 T HA 0.009 4.363 4.350 0.005 0.000 0.251 177 T C 0.666 175.343 174.700 -0.037 0.000 1.117 177 T CA 0.009 62.013 62.100 -0.161 0.000 1.034 177 T CB -0.286 68.498 68.868 -0.139 0.000 0.968 177 T HN 0.367 nan 8.240 nan 0.000 0.526 178 D N 3.567 123.957 120.400 -0.016 0.000 2.346 178 D HA 0.127 4.770 4.640 0.005 0.000 0.260 178 D C -1.030 175.282 176.300 0.020 0.000 1.252 178 D CA -2.260 51.749 54.000 0.015 0.000 0.895 178 D CB 1.709 42.521 40.800 0.020 0.000 1.097 178 D HN 0.105 nan 8.370 nan 0.000 0.489 179 P HA -0.148 nan 4.420 nan 0.000 0.221 179 P C 0.550 177.852 177.300 0.005 0.000 1.145 179 P CA 0.908 64.024 63.100 0.027 0.000 0.795 179 P CB 0.532 32.249 31.700 0.028 0.000 0.775 180 E N -0.241 119.951 120.200 -0.012 0.000 2.478 180 E HA -0.015 4.338 4.350 0.005 0.000 0.194 180 E C 1.651 178.199 176.600 -0.086 0.000 1.045 180 E CA 0.453 56.828 56.400 -0.042 0.000 0.868 180 E CB -0.098 29.584 29.700 -0.029 0.000 0.885 180 E HN 0.313 nan 8.360 nan 0.000 0.505 181 K N -0.245 120.110 120.400 -0.076 0.000 2.305 181 K HA 0.055 4.379 4.320 0.005 0.000 0.199 181 K C 1.354 177.715 176.600 -0.398 0.000 1.047 181 K CA 0.822 57.031 56.287 -0.130 0.000 0.976 181 K CB 0.266 32.812 32.500 0.076 0.000 0.765 181 K HN 0.251 nan 8.250 nan 0.000 0.474 182 G N 0.619 109.184 108.800 -0.391 0.000 2.157 182 G HA2 -0.251 3.712 3.960 0.005 0.000 0.239 182 G HA3 -0.251 3.712 3.960 0.005 0.000 0.239 182 G C 0.695 175.154 174.900 -0.735 0.000 0.982 182 G CA 0.104 44.761 45.100 -0.739 0.000 0.650 182 G HN 0.288 nan 8.290 nan 0.000 0.527 183 F N -0.246 119.596 119.950 -0.180 0.000 2.582 183 F HA 0.518 5.048 4.527 0.004 0.000 0.290 183 F C 1.465 177.219 175.800 -0.077 0.000 1.115 183 F CA 0.221 58.131 58.000 -0.151 0.000 1.445 183 F CB 0.506 39.355 39.000 -0.251 0.000 1.126 183 F HN 0.252 nan 8.300 nan 0.000 0.574 184 I N 0.190 120.850 120.570 0.149 0.000 2.493 184 I HA 0.344 4.517 4.170 0.005 0.000 0.298 184 I C -1.480 174.690 176.117 0.089 0.000 0.998 184 I CA -0.528 60.786 61.300 0.024 0.000 1.137 184 I CB 1.618 39.571 38.000 -0.080 0.000 1.310 184 I HN -0.108 nan 8.210 nan 0.000 0.445 185 D N 5.310 125.643 120.400 -0.112 0.000 2.891 185 D HA 0.210 4.853 4.640 0.005 0.000 0.224 185 D C -0.604 175.592 176.300 -0.173 0.000 1.321 185 D CA -0.058 53.796 54.000 -0.244 0.000 0.929 185 D CB 1.141 41.493 40.800 -0.747 0.000 1.551 185 D HN 0.572 nan 8.370 nan 0.000 0.574 186 D N 3.526 123.862 120.400 -0.106 0.000 2.772 186 D HA -0.229 4.414 4.640 0.005 0.000 0.233 186 D C -0.239 176.040 176.300 -0.036 0.000 1.143 186 D CA 1.523 55.482 54.000 -0.068 0.000 0.700 186 D CB -0.946 39.801 40.800 -0.088 0.000 1.076 186 D HN 0.680 nan 8.370 nan 0.000 0.430 187 D N -1.044 119.348 120.400 -0.013 0.000 2.837 187 D HA -0.233 4.410 4.640 0.005 0.000 0.230 187 D C -0.702 175.624 176.300 0.043 0.000 1.152 187 D CA 1.328 55.351 54.000 0.039 0.000 0.736 187 D CB -0.565 40.277 40.800 0.069 0.000 1.084 187 D HN 0.660 nan 8.370 nan 0.000 0.429 188 K N -0.699 119.678 120.400 -0.039 0.000 2.316 188 K HA 0.706 5.029 4.320 0.005 0.000 0.251 188 K C -0.647 175.856 176.600 -0.162 0.000 0.934 188 K CA -0.970 55.279 56.287 -0.064 0.000 0.802 188 K CB 2.811 35.254 32.500 -0.095 0.000 1.171 188 K HN -0.132 nan 8.250 nan 0.000 0.426 189 V N 1.755 121.547 119.914 -0.203 0.000 2.638 189 V HA 0.317 4.440 4.120 0.005 0.000 0.306 189 V C -0.619 175.290 176.094 -0.309 0.000 1.052 189 V CA -0.821 61.236 62.300 -0.404 0.000 0.885 189 V CB 2.153 33.429 31.823 -0.912 0.000 0.999 189 V HN 0.785 nan 8.190 nan 0.000 0.424 190 T N 5.291 119.630 114.554 -0.358 0.000 2.767 190 T HA 0.671 5.024 4.350 0.005 0.000 0.284 190 T C -0.652 173.784 174.700 -0.441 0.000 0.973 190 T CA 0.001 61.959 62.100 -0.236 0.000 0.996 190 T CB 0.470 69.266 68.868 -0.121 0.000 0.927 190 T HN 0.304 nan 8.240 nan 0.000 0.456 191 F N 1.780 121.613 119.950 -0.196 0.000 2.450 191 F HA 0.559 5.089 4.527 0.005 0.000 0.332 191 F C 0.708 176.448 175.800 -0.100 0.000 1.093 191 F CA -0.911 56.918 58.000 -0.284 0.000 1.003 191 F CB 1.529 40.209 39.000 -0.532 0.000 1.151 191 F HN 0.458 nan 8.300 nan 0.000 0.474 192 E N 1.702 121.986 120.200 0.140 0.000 2.314 192 E HA 0.691 5.044 4.350 0.005 0.000 0.272 192 E C -2.053 174.603 176.600 0.093 0.000 0.884 192 E CA -0.688 55.748 56.400 0.060 0.000 0.753 192 E CB 2.534 32.261 29.700 0.045 0.000 1.213 192 E HN 0.445 nan 8.360 nan 0.000 0.432 193 V N 4.362 124.169 119.914 -0.177 0.000 2.638 193 V HA 0.401 4.524 4.120 0.005 0.000 0.306 193 V C -1.192 174.918 176.094 0.027 0.000 1.052 193 V CA -0.781 61.441 62.300 -0.130 0.000 0.885 193 V CB 1.585 33.218 31.823 -0.318 0.000 0.999 193 V HN 0.622 nan 8.190 nan 0.000 0.424 194 F N 6.483 126.414 119.950 -0.031 0.000 2.347 194 F HA 0.736 5.264 4.527 0.003 0.000 0.366 194 F C -0.593 175.195 175.800 -0.020 0.000 1.107 194 F CA -1.022 56.978 58.000 0.001 0.000 1.058 194 F CB 1.497 40.501 39.000 0.007 0.000 1.236 194 F HN 0.310 nan 8.300 nan 0.000 0.456 195 V N 7.064 126.725 119.914 -0.422 0.000 2.513 195 V HA 0.520 4.643 4.120 0.005 0.000 0.299 195 V C -1.099 174.554 176.094 -0.734 0.000 1.035 195 V CA -0.241 61.707 62.300 -0.588 0.000 0.889 195 V CB 1.817 33.254 31.823 -0.644 0.000 0.988 195 V HN 0.783 nan 8.190 nan 0.000 0.440 196 Q N 5.728 125.157 119.800 -0.617 0.000 2.401 196 Q HA 0.704 5.047 4.340 0.005 0.000 0.260 196 Q C -0.583 175.269 176.000 -0.246 0.000 1.034 196 Q CA -0.377 55.175 55.803 -0.417 0.000 0.737 196 Q CB 1.978 30.504 28.738 -0.352 0.000 1.227 196 Q HN 0.930 nan 8.270 nan 0.000 0.488 197 A N 2.707 125.398 122.820 -0.216 0.000 2.324 197 A HA 0.543 4.866 4.320 0.005 0.000 0.330 197 A C -0.544 177.074 177.584 0.058 0.000 1.165 197 A CA -0.687 51.318 52.037 -0.054 0.000 0.813 197 A CB 0.866 19.838 19.000 -0.046 0.000 1.197 197 A HN 0.547 nan 8.150 nan 0.000 0.484 198 D N 0.858 121.339 120.400 0.135 0.000 2.398 198 D HA 0.457 5.100 4.640 0.005 0.000 0.247 198 D C 0.686 177.059 176.300 0.120 0.000 1.227 198 D CA 0.417 54.487 54.000 0.117 0.000 0.980 198 D CB 0.905 41.786 40.800 0.134 0.000 1.106 198 D HN 0.711 nan 8.370 nan 0.000 0.493 199 A N 1.143 124.004 122.820 0.068 0.000 2.520 199 A HA 0.359 4.682 4.320 0.005 0.000 0.245 199 A C -2.099 175.482 177.584 -0.004 0.000 1.072 199 A CA -0.627 51.432 52.037 0.036 0.000 0.761 199 A CB -0.462 18.517 19.000 -0.035 0.000 1.004 199 A HN 0.274 nan 8.150 nan 0.000 0.499 200 P HA 0.446 nan 4.420 nan 0.000 0.276 200 P C -0.670 176.543 177.300 -0.146 0.000 1.252 200 P CA -0.070 63.059 63.100 0.049 0.000 0.802 200 P CB 0.545 32.312 31.700 0.111 0.000 1.035 201 H N -1.196 117.887 119.070 0.021 0.000 2.621 201 H HA 0.518 5.077 4.556 0.005 0.000 0.360 201 H C 0.951 176.162 175.328 -0.195 0.000 1.163 201 H CA 0.199 56.190 56.048 -0.095 0.000 1.194 201 H CB 1.379 31.105 29.762 -0.061 0.000 1.649 201 H HN 0.678 nan 8.280 nan 0.000 0.532 202 G N 0.840 109.396 108.800 -0.407 0.000 2.179 202 G HA2 -0.275 3.688 3.960 0.005 0.000 0.257 202 G HA3 -0.275 3.688 3.960 0.005 0.000 0.257 202 G C 0.253 174.753 174.900 -0.667 0.000 1.010 202 G CA 0.913 45.514 45.100 -0.831 0.000 0.736 202 G HN 0.395 nan 8.290 nan 0.000 0.513 203 V N -0.439 119.105 119.914 -0.617 0.000 3.430 203 V HA 0.697 4.820 4.120 0.005 0.000 0.211 203 V C 1.665 177.552 176.094 -0.345 0.000 1.173 203 V CA 1.152 63.285 62.300 -0.278 0.000 1.310 203 V CB -0.312 31.457 31.823 -0.090 0.000 1.361 203 V HN 1.144 nan 8.190 nan 0.000 0.512 204 A N 0.211 122.907 122.820 -0.206 0.000 2.279 204 A HA 0.521 4.844 4.320 0.005 0.000 0.306 204 A C -0.886 176.632 177.584 -0.109 0.000 1.300 204 A CA -0.382 51.645 52.037 -0.017 0.000 0.925 204 A CB -0.418 18.670 19.000 0.148 0.000 1.152 204 A HN 0.421 nan 8.150 nan 0.000 0.544 205 W N 0.000 121.345 121.300 0.074 0.000 2.388 205 W HA 0.000 4.664 4.660 0.006 0.000 0.303 205 W CA 0.000 57.380 57.345 0.058 0.000 1.226 205 W CB 0.000 29.494 29.460 0.056 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535