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 2ooi_1_A DATA FIRST_RESID 73 DATA SEQUENCE NRINVFKTNG FSKSXXXXRM TSKVLVFKEM ATPPKSVQDE LQLNADDTVY DATA SEQUENCE YLERLRFVDD DVLCIEYSYY HKEIVKYLND DIAKGSIFDY LESNMKLRIG DATA SEQUENCE FSDIFFNVDK LTSSEASLLQ LSTGEPCLRY HQTFYTMTGK PFDSSDIVFH DATA SEQUENCE YRHAQFYIPS K 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 N HA 0.000 nan 4.740 nan 0.000 0.220 73 N C 0.000 175.427 175.510 -0.138 0.000 1.280 73 N CA 0.000 52.983 53.050 -0.111 0.000 0.885 73 N CB 0.000 38.426 38.487 -0.101 0.000 1.341 74 R N 0.848 121.260 120.500 -0.147 0.000 2.566 74 R HA 0.517 4.857 4.340 0.000 0.000 0.271 74 R C -1.295 174.900 176.300 -0.176 0.000 1.071 74 R CA -0.425 55.572 56.100 -0.171 0.000 0.915 74 R CB 1.463 31.694 30.300 -0.114 0.000 1.228 74 R HN 0.415 nan 8.270 nan 0.000 0.449 75 I N 2.756 123.137 120.570 -0.316 0.000 2.441 75 I HA 0.176 4.346 4.170 0.000 0.000 0.287 75 I C 0.049 176.112 176.117 -0.090 0.000 1.049 75 I CA -0.306 60.803 61.300 -0.319 0.000 1.381 75 I CB 0.941 38.528 38.000 -0.689 0.000 1.409 75 I HN 0.443 nan 8.210 nan 0.000 0.523 76 N N 5.367 124.075 118.700 0.013 0.000 2.425 76 N HA 0.265 5.005 4.740 0.000 0.000 0.268 76 N C 0.339 175.939 175.510 0.150 0.000 0.991 76 N CA -0.452 52.675 53.050 0.129 0.000 0.931 76 N CB 1.729 40.327 38.487 0.186 0.000 1.130 76 N HN 0.362 nan 8.380 nan 0.000 0.493 77 V N 3.353 123.375 119.914 0.180 0.000 3.174 77 V HA 0.002 4.122 4.120 0.000 0.000 0.254 77 V C 1.787 178.077 176.094 0.326 0.000 1.120 77 V CA 0.337 62.796 62.300 0.264 0.000 1.114 77 V CB -0.946 31.023 31.823 0.244 0.000 0.756 77 V HN 0.500 nan 8.190 nan 0.000 0.467 78 F N 1.593 121.587 119.950 0.074 0.000 2.011 78 F HA -0.074 4.453 4.527 0.000 0.000 0.296 78 F C 1.413 177.271 175.800 0.097 0.000 1.144 78 F CA 1.131 59.168 58.000 0.060 0.000 1.185 78 F CB -0.546 38.467 39.000 0.021 0.000 0.961 78 F HN 0.055 nan 8.300 nan 0.000 0.485 79 K N 0.773 121.311 120.400 0.231 0.000 4.634 79 K HA -0.213 4.107 4.320 0.000 0.000 0.377 79 K C -0.481 176.222 176.600 0.170 0.000 0.733 79 K CA 0.845 57.237 56.287 0.175 0.000 0.858 79 K CB -0.763 31.854 32.500 0.195 0.000 2.004 79 K HN 0.216 nan 8.250 nan 0.000 0.310 80 T N 4.658 119.304 114.554 0.153 0.000 3.414 80 T HA 0.184 4.534 4.350 0.000 0.000 0.304 80 T C 0.091 174.911 174.700 0.200 0.000 1.241 80 T CA -0.634 61.618 62.100 0.253 0.000 1.076 80 T CB -0.123 68.932 68.868 0.311 0.000 1.134 80 T HN 0.377 nan 8.240 nan 0.000 0.759 81 N N 0.607 119.312 118.700 0.009 0.000 2.966 81 N HA 0.586 5.327 4.740 0.000 0.000 0.314 81 N C 0.397 175.644 175.510 -0.437 0.000 1.397 81 N CA -0.587 52.044 53.050 -0.698 0.000 0.776 81 N CB 1.293 39.532 38.487 -0.413 0.000 1.576 81 N HN 0.496 nan 8.380 nan 0.000 0.592 82 G N -0.327 108.068 108.800 -0.675 0.000 2.572 82 G HA2 0.253 4.214 3.960 0.000 0.000 0.261 82 G HA3 0.253 4.214 3.960 0.000 0.000 0.261 82 G C 0.441 175.400 174.900 0.099 0.000 1.197 82 G CA -0.199 44.832 45.100 -0.116 0.000 0.870 82 G HN 0.323 nan 8.290 nan 0.000 0.548 83 F N 0.937 120.909 119.950 0.038 0.000 2.171 83 F HA -0.132 4.395 4.527 0.000 0.000 0.300 83 F C 3.111 178.916 175.800 0.009 0.000 1.090 83 F CA 1.103 59.122 58.000 0.033 0.000 1.293 83 F CB -1.054 37.975 39.000 0.049 0.000 1.013 83 F HN 0.492 nan 8.300 nan 0.000 0.486 84 S N -0.197 115.625 115.700 0.204 0.000 2.421 84 S HA -0.240 4.230 4.470 0.000 0.000 0.239 84 S C 1.163 175.810 174.600 0.078 0.000 1.054 84 S CA 1.305 59.574 58.200 0.114 0.000 1.035 84 S CB -0.564 62.690 63.200 0.090 0.000 0.840 84 S HN 0.195 nan 8.310 nan 0.000 0.475 85 K N 1.761 122.195 120.400 0.057 0.000 3.095 85 K HA 0.460 4.780 4.320 0.000 0.000 0.220 85 K C 0.034 176.659 176.600 0.041 0.000 1.216 85 K CA -0.060 56.243 56.287 0.025 0.000 1.167 85 K CB 0.276 32.752 32.500 -0.039 0.000 1.199 85 K HN 0.379 nan 8.250 nan 0.000 0.458 92 M N 1.863 121.478 119.600 0.026 0.000 2.342 92 M HA 0.380 4.860 4.480 0.000 0.000 0.332 92 M C 0.123 176.459 176.300 0.059 0.000 1.166 92 M CA 0.218 55.552 55.300 0.056 0.000 1.086 92 M CB 1.722 34.368 32.600 0.077 0.000 1.541 92 M HN 0.246 nan 8.290 nan 0.000 0.462 93 T N -1.400 113.214 114.554 0.100 0.000 2.762 93 T HA 0.674 5.024 4.350 0.000 0.000 0.301 93 T C -0.958 173.845 174.700 0.171 0.000 1.299 93 T CA -0.842 61.308 62.100 0.083 0.000 1.005 93 T CB 1.873 70.746 68.868 0.008 0.000 1.377 93 T HN 0.561 nan 8.240 nan 0.000 0.504 94 S N 0.059 115.834 115.700 0.125 0.000 2.536 94 S HA 0.561 5.031 4.470 0.000 0.000 0.271 94 S C -1.311 173.360 174.600 0.119 0.000 1.134 94 S CA -0.999 57.293 58.200 0.154 0.000 0.897 94 S CB 1.763 64.999 63.200 0.059 0.000 1.094 94 S HN 0.693 nan 8.310 nan 0.000 0.473 95 K N 2.345 122.856 120.400 0.185 0.000 2.334 95 K HA 0.397 4.717 4.320 0.000 0.000 0.265 95 K C -0.821 175.814 176.600 0.058 0.000 1.039 95 K CA -0.442 55.912 56.287 0.111 0.000 0.920 95 K CB 1.289 33.894 32.500 0.174 0.000 1.160 95 K HN 0.408 nan 8.250 nan 0.000 0.451 96 V N 6.084 126.009 119.914 0.018 0.000 2.485 96 V HA -0.017 4.103 4.120 0.000 0.000 0.287 96 V C 1.446 177.552 176.094 0.021 0.000 1.022 96 V CA 0.357 62.658 62.300 0.002 0.000 1.067 96 V CB 0.499 32.313 31.823 -0.015 0.000 0.967 96 V HN 0.757 nan 8.190 nan 0.000 0.479 97 L N 5.188 126.422 121.223 0.018 0.000 2.316 97 L HA 0.263 4.603 4.340 0.000 0.000 0.207 97 L C 0.033 176.942 176.870 0.064 0.000 1.070 97 L CA 0.591 55.457 54.840 0.044 0.000 0.820 97 L CB 0.403 42.491 42.059 0.049 0.000 0.992 97 L HN 0.467 nan 8.230 nan 0.000 0.466 98 V N -0.793 119.151 119.914 0.050 0.000 2.808 98 V HA 0.396 4.516 4.120 0.000 0.000 0.308 98 V C -1.477 174.654 176.094 0.061 0.000 1.099 98 V CA -0.646 61.704 62.300 0.084 0.000 0.920 98 V CB 2.511 34.438 31.823 0.174 0.000 1.014 98 V HN -0.017 nan 8.190 nan 0.000 0.425 99 F N 4.970 124.907 119.950 -0.021 0.000 2.557 99 F HA 0.810 5.337 4.527 0.000 0.000 0.316 99 F C -0.459 175.375 175.800 0.057 0.000 1.141 99 F CA -0.328 57.651 58.000 -0.034 0.000 0.922 99 F CB 1.546 40.495 39.000 -0.086 0.000 1.194 99 F HN 0.659 nan 8.300 nan 0.000 0.443 100 K N 3.547 123.618 120.400 -0.548 0.000 2.575 100 K HA 0.390 4.711 4.320 0.000 0.000 0.279 100 K C -1.940 174.518 176.600 -0.236 0.000 0.969 100 K CA -1.083 55.072 56.287 -0.219 0.000 0.868 100 K CB 2.056 34.560 32.500 0.007 0.000 1.457 100 K HN 0.605 nan 8.250 nan 0.000 0.426 101 E N 2.511 122.684 120.200 -0.045 0.000 2.174 101 E HA 0.266 4.617 4.350 0.000 0.000 0.282 101 E C -0.990 175.583 176.600 -0.045 0.000 0.992 101 E CA -0.607 55.754 56.400 -0.064 0.000 0.803 101 E CB 0.944 30.639 29.700 -0.009 0.000 1.090 101 E HN 0.461 nan 8.360 nan 0.000 0.396 102 M N 3.724 123.294 119.600 -0.049 0.000 2.167 102 M HA 0.326 4.807 4.480 0.000 0.000 0.333 102 M C 0.660 176.939 176.300 -0.036 0.000 1.030 102 M CA -0.534 54.757 55.300 -0.015 0.000 0.963 102 M CB 1.899 34.517 32.600 0.029 0.000 1.589 102 M HN 0.669 nan 8.290 nan 0.000 0.431 103 A N 2.172 124.976 122.820 -0.028 0.000 1.933 103 A HA -0.012 4.308 4.320 0.000 0.000 0.218 103 A C 0.840 178.405 177.584 -0.032 0.000 1.175 103 A CA 1.297 53.318 52.037 -0.028 0.000 0.628 103 A CB -0.198 18.791 19.000 -0.017 0.000 0.814 103 A HN 0.742 nan 8.150 nan 0.000 0.444 104 T N 1.466 116.000 114.554 -0.034 0.000 2.847 104 T HA 0.533 4.884 4.350 0.000 0.000 0.291 104 T C -2.968 171.698 174.700 -0.057 0.000 0.998 104 T CA -1.112 60.961 62.100 -0.045 0.000 0.967 104 T CB 1.953 70.795 68.868 -0.044 0.000 0.954 104 T HN 0.051 nan 8.240 nan 0.000 0.441 105 P HA 0.381 nan 4.420 nan 0.000 0.276 105 P C -2.615 174.589 177.300 -0.159 0.000 1.244 105 P CA -1.805 61.225 63.100 -0.117 0.000 0.801 105 P CB -0.443 31.167 31.700 -0.150 0.000 1.006 106 P HA -0.002 nan 4.420 nan 0.000 0.267 106 P C 0.721 177.889 177.300 -0.219 0.000 1.201 106 P CA 0.290 63.251 63.100 -0.232 0.000 0.775 106 P CB 0.471 31.971 31.700 -0.333 0.000 0.854 107 K N 1.069 121.372 120.400 -0.162 0.000 2.097 107 K HA -0.119 4.201 4.320 0.000 0.000 0.205 107 K C 2.142 178.652 176.600 -0.150 0.000 1.050 107 K CA 1.927 58.133 56.287 -0.135 0.000 0.938 107 K CB -0.447 31.992 32.500 -0.102 0.000 0.718 107 K HN 0.565 nan 8.250 nan 0.000 0.442 108 S N 1.003 116.602 115.700 -0.167 0.000 2.365 108 S HA -0.152 4.318 4.470 0.000 0.000 0.225 108 S C 2.178 176.661 174.600 -0.196 0.000 1.039 108 S CA 1.513 59.613 58.200 -0.166 0.000 1.033 108 S CB -0.859 62.247 63.200 -0.156 0.000 0.887 108 S HN 0.032 nan 8.310 nan 0.000 0.447 109 V N 2.345 122.079 119.914 -0.299 0.000 2.407 109 V HA -0.196 3.925 4.120 0.000 0.000 0.248 109 V C 2.912 178.875 176.094 -0.219 0.000 1.055 109 V CA 2.017 64.112 62.300 -0.340 0.000 1.049 109 V CB -1.076 30.349 31.823 -0.664 0.000 0.662 109 V HN 0.532 nan 8.190 nan 0.000 0.455 110 Q N -0.271 119.414 119.800 -0.191 0.000 2.061 110 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 110 Q C 2.104 178.039 176.000 -0.108 0.000 0.984 110 Q CA 1.889 57.608 55.803 -0.141 0.000 0.846 110 Q CB -0.287 28.381 28.738 -0.118 0.000 0.902 110 Q HN 0.639 nan 8.270 nan 0.000 0.421 111 D N 0.678 121.018 120.400 -0.101 0.000 2.120 111 D HA -0.207 4.433 4.640 0.000 0.000 0.191 111 D C 1.801 178.065 176.300 -0.060 0.000 0.994 111 D CA 1.432 55.386 54.000 -0.075 0.000 0.838 111 D CB -0.343 40.408 40.800 -0.083 0.000 0.976 111 D HN 0.162 nan 8.370 nan 0.000 0.447 112 E N 0.370 120.525 120.200 -0.074 0.000 2.130 112 E HA -0.110 4.240 4.350 0.000 0.000 0.196 112 E C 1.672 178.257 176.600 -0.025 0.000 0.998 112 E CA 0.808 57.182 56.400 -0.044 0.000 0.806 112 E CB -0.202 29.473 29.700 -0.042 0.000 0.738 112 E HN 0.268 nan 8.360 nan 0.000 0.459 113 L N 0.105 121.294 121.223 -0.057 0.000 2.700 113 L HA 0.211 4.551 4.340 0.000 0.000 0.234 113 L C -0.102 176.746 176.870 -0.037 0.000 1.156 113 L CA -0.044 54.764 54.840 -0.053 0.000 0.946 113 L CB -0.178 41.825 42.059 -0.094 0.000 1.216 113 L HN 0.089 nan 8.230 nan 0.000 0.493 114 Q N 0.555 120.345 119.800 -0.016 0.000 2.443 114 Q HA -0.208 4.133 4.340 0.000 0.000 0.337 114 Q C -0.805 175.170 176.000 -0.040 0.000 1.401 114 Q CA 0.336 56.140 55.803 0.001 0.000 0.943 114 Q CB -0.970 27.807 28.738 0.065 0.000 1.177 114 Q HN 0.212 nan 8.270 nan 0.000 0.394 115 L N 0.536 121.704 121.223 -0.092 0.000 2.298 115 L HA 0.585 4.926 4.340 0.000 0.000 0.268 115 L C 0.555 177.377 176.870 -0.081 0.000 1.010 115 L CA -0.535 54.227 54.840 -0.130 0.000 0.812 115 L CB 1.493 43.426 42.059 -0.209 0.000 1.331 115 L HN 0.422 nan 8.230 nan 0.000 0.450 116 N N -0.758 117.900 118.700 -0.071 0.000 2.619 116 N HA 0.591 5.331 4.740 0.000 0.000 0.294 116 N C 0.399 175.873 175.510 -0.060 0.000 1.279 116 N CA -0.198 52.821 53.050 -0.053 0.000 0.867 116 N CB 0.335 38.805 38.487 -0.029 0.000 1.329 116 N HN 0.523 nan 8.380 nan 0.000 0.557 117 A N -0.347 122.443 122.820 -0.049 0.000 1.948 117 A HA -0.274 4.046 4.320 0.000 0.000 0.220 117 A C 1.481 179.041 177.584 -0.040 0.000 1.177 117 A CA 2.294 54.303 52.037 -0.047 0.000 0.636 117 A CB -1.214 17.763 19.000 -0.038 0.000 0.815 117 A HN 0.898 nan 8.150 nan 0.000 0.449 118 D N 0.904 121.287 120.400 -0.028 0.000 2.123 118 D HA -0.079 4.561 4.640 0.000 0.000 0.200 118 D C 0.213 176.504 176.300 -0.015 0.000 0.976 118 D CA 0.885 54.875 54.000 -0.017 0.000 0.831 118 D CB -0.810 39.987 40.800 -0.006 0.000 0.974 118 D HN 0.518 nan 8.370 nan 0.000 0.469 119 D N -0.039 120.350 120.400 -0.018 0.000 2.255 119 D HA 0.222 4.862 4.640 0.000 0.000 0.249 119 D C -0.305 175.982 176.300 -0.021 0.000 1.078 119 D CA -0.540 53.461 54.000 0.001 0.000 0.896 119 D CB 0.913 41.745 40.800 0.053 0.000 1.194 119 D HN -0.156 nan 8.370 nan 0.000 0.429 120 T N 0.537 115.089 114.554 -0.003 0.000 2.909 120 T HA 0.499 4.850 4.350 0.000 0.000 0.289 120 T C 0.176 174.844 174.700 -0.052 0.000 1.005 120 T CA -0.605 61.463 62.100 -0.054 0.000 1.084 120 T CB 1.023 69.832 68.868 -0.097 0.000 0.975 120 T HN 0.471 nan 8.240 nan 0.000 0.509 121 V N 0.489 120.360 119.914 -0.072 0.000 3.001 121 V HA 0.688 4.809 4.120 0.000 0.000 0.314 121 V C -1.527 174.516 176.094 -0.085 0.000 1.099 121 V CA -1.298 61.007 62.300 0.009 0.000 0.989 121 V CB 1.265 33.172 31.823 0.141 0.000 1.040 121 V HN 0.804 nan 8.190 nan 0.000 0.434 122 Y N 1.626 122.019 120.300 0.155 0.000 2.361 122 Y HA 0.639 5.190 4.550 0.000 0.000 0.332 122 Y C -0.478 175.424 175.900 0.003 0.000 1.101 122 Y CA -0.286 57.796 58.100 -0.029 0.000 1.137 122 Y CB 1.837 40.286 38.460 -0.017 0.000 1.207 122 Y HN 0.815 nan 8.280 nan 0.000 0.463 123 Y N 4.116 124.305 120.300 -0.185 0.000 2.409 123 Y HA 0.673 5.223 4.550 0.000 0.000 0.339 123 Y C -1.908 173.795 175.900 -0.328 0.000 1.033 123 Y CA -1.489 56.409 58.100 -0.336 0.000 1.094 123 Y CB 1.350 39.598 38.460 -0.353 0.000 1.210 123 Y HN 0.560 nan 8.280 nan 0.000 0.456 124 L N 5.646 126.250 121.223 -1.031 0.000 2.470 124 L HA 0.522 4.863 4.340 0.000 0.000 0.268 124 L C -1.659 174.706 176.870 -0.842 0.000 0.964 124 L CA -0.508 53.967 54.840 -0.610 0.000 0.839 124 L CB 2.120 44.156 42.059 -0.039 0.000 1.276 124 L HN 0.790 nan 8.230 nan 0.000 0.403 125 E N 4.805 124.671 120.200 -0.556 0.000 2.216 125 E HA 0.567 4.917 4.350 0.000 0.000 0.260 125 E C -1.250 175.235 176.600 -0.191 0.000 0.880 125 E CA -0.628 55.567 56.400 -0.343 0.000 0.765 125 E CB 1.173 30.809 29.700 -0.106 0.000 1.174 125 E HN 0.621 nan 8.360 nan 0.000 0.417 126 R N 3.352 123.722 120.500 -0.216 0.000 2.628 126 R HA 0.410 4.750 4.340 0.000 0.000 0.288 126 R C -1.384 174.818 176.300 -0.164 0.000 0.980 126 R CA -1.123 54.893 56.100 -0.139 0.000 0.891 126 R CB 1.563 31.795 30.300 -0.112 0.000 1.188 126 R HN 0.364 nan 8.270 nan 0.000 0.450 127 L N 3.842 125.013 121.223 -0.087 0.000 2.272 127 L HA 0.413 4.753 4.340 0.000 0.000 0.289 127 L C -0.408 176.393 176.870 -0.116 0.000 1.032 127 L CA -0.109 54.646 54.840 -0.142 0.000 0.810 127 L CB 0.821 42.846 42.059 -0.057 0.000 1.205 127 L HN 0.421 nan 8.230 nan 0.000 0.422 128 R N 4.571 124.932 120.500 -0.232 0.000 2.604 128 R HA 0.584 4.924 4.340 0.000 0.000 0.287 128 R C -1.307 174.807 176.300 -0.310 0.000 0.970 128 R CA -0.522 55.518 56.100 -0.101 0.000 0.946 128 R CB 1.552 31.850 30.300 -0.003 0.000 1.127 128 R HN 0.401 nan 8.270 nan 0.000 0.473 129 F N -0.223 119.724 119.950 -0.004 0.000 2.576 129 F HA 0.475 5.002 4.527 0.000 0.000 0.313 129 F C -0.229 175.548 175.800 -0.038 0.000 1.078 129 F CA -1.057 56.927 58.000 -0.026 0.000 0.921 129 F CB 2.264 41.241 39.000 -0.037 0.000 1.232 129 F HN -0.008 nan 8.300 nan 0.000 0.459 130 V N 1.364 121.343 119.914 0.109 0.000 2.531 130 V HA 0.267 4.387 4.120 0.000 0.000 0.301 130 V C -0.889 175.189 176.094 -0.027 0.000 1.034 130 V CA -1.158 61.151 62.300 0.015 0.000 0.865 130 V CB 1.557 33.348 31.823 -0.053 0.000 0.995 130 V HN 0.790 nan 8.190 nan 0.000 0.424 131 D N 3.628 124.012 120.400 -0.027 0.000 2.706 131 D HA -0.229 4.411 4.640 0.000 0.000 0.230 131 D C 0.779 177.046 176.300 -0.055 0.000 1.184 131 D CA 1.787 55.757 54.000 -0.051 0.000 0.628 131 D CB -0.721 40.035 40.800 -0.072 0.000 1.019 131 D HN 1.091 nan 8.370 nan 0.000 0.415 132 D N -1.564 118.826 120.400 -0.016 0.000 2.876 132 D HA -0.167 4.474 4.640 0.000 0.000 0.196 132 D C -0.902 175.448 176.300 0.083 0.000 1.014 132 D CA 1.391 55.378 54.000 -0.023 0.000 1.012 132 D CB -0.266 40.494 40.800 -0.066 0.000 1.080 132 D HN 0.362 nan 8.370 nan 0.000 0.438 133 D N 0.226 120.643 120.400 0.029 0.000 2.193 133 D HA 0.323 4.963 4.640 0.000 0.000 0.244 133 D C -0.090 176.237 176.300 0.046 0.000 1.064 133 D CA -0.470 53.473 54.000 -0.095 0.000 0.845 133 D CB 1.962 42.294 40.800 -0.780 0.000 1.148 133 D HN 0.041 nan 8.370 nan 0.000 0.464 134 V N 3.772 123.716 119.914 0.050 0.000 2.485 134 V HA -0.061 4.060 4.120 0.000 0.000 0.287 134 V C 0.906 176.899 176.094 -0.168 0.000 1.022 134 V CA 0.357 62.446 62.300 -0.352 0.000 1.067 134 V CB 0.578 32.186 31.823 -0.358 0.000 0.967 134 V HN 0.447 nan 8.190 nan 0.000 0.479 135 L N 7.996 129.099 121.223 -0.200 0.000 2.286 135 L HA 0.407 4.748 4.340 0.000 0.000 0.203 135 L C 0.675 177.575 176.870 0.049 0.000 1.068 135 L CA 1.625 56.468 54.840 0.006 0.000 0.811 135 L CB 0.489 42.554 42.059 0.011 0.000 0.989 135 L HN 0.936 nan 8.230 nan 0.000 0.467 136 C N -2.784 116.437 119.300 -0.132 0.000 3.231 136 C HA 0.469 4.929 4.460 0.000 0.000 0.343 136 C C -0.530 174.299 174.990 -0.269 0.000 1.349 136 C CA -1.719 57.172 59.018 -0.212 0.000 1.209 136 C CB 0.071 27.506 27.740 -0.508 0.000 1.475 136 C HN 0.266 nan 8.230 nan 0.000 0.460 137 I N 1.257 121.653 120.570 -0.290 0.000 2.392 137 I HA 0.624 4.794 4.170 0.000 0.000 0.295 137 I C -0.207 175.588 176.117 -0.537 0.000 0.985 137 I CA 0.086 61.146 61.300 -0.399 0.000 1.221 137 I CB 1.249 38.984 38.000 -0.441 0.000 1.366 137 I HN 0.922 nan 8.210 nan 0.000 0.467 138 E N 6.129 125.991 120.200 -0.564 0.000 2.191 138 E HA 0.326 4.676 4.350 0.000 0.000 0.263 138 E C -1.974 174.325 176.600 -0.502 0.000 0.881 138 E CA -0.651 55.481 56.400 -0.448 0.000 0.757 138 E CB 1.204 30.735 29.700 -0.281 0.000 1.147 138 E HN 0.506 nan 8.360 nan 0.000 0.414 139 Y N 1.912 122.175 120.300 -0.062 0.000 2.402 139 Y HA 0.353 4.904 4.550 0.000 0.000 0.332 139 Y C -0.206 175.623 175.900 -0.118 0.000 0.960 139 Y CA -0.672 57.398 58.100 -0.051 0.000 1.228 139 Y CB 1.726 40.264 38.460 0.130 0.000 1.120 139 Y HN 0.245 nan 8.280 nan 0.000 0.491 140 S N 3.031 118.606 115.700 -0.208 0.000 2.482 140 S HA 0.576 5.047 4.470 0.000 0.000 0.303 140 S C -1.319 172.996 174.600 -0.476 0.000 1.091 140 S CA -0.802 57.210 58.200 -0.312 0.000 1.057 140 S CB 0.665 63.653 63.200 -0.352 0.000 1.031 140 S HN 0.418 nan 8.310 nan 0.000 0.485 141 Y N 1.527 121.693 120.300 -0.222 0.000 2.364 141 Y HA 0.512 5.062 4.550 0.000 0.000 0.340 141 Y C -0.696 175.018 175.900 -0.309 0.000 0.975 141 Y CA -0.747 57.286 58.100 -0.113 0.000 1.089 141 Y CB 1.009 39.475 38.460 0.011 0.000 1.192 141 Y HN 0.579 nan 8.280 nan 0.000 0.454 142 Y N 0.816 121.296 120.300 0.299 0.000 2.429 142 Y HA 0.272 4.822 4.550 0.000 0.000 0.342 142 Y C -0.030 176.079 175.900 0.347 0.000 1.004 142 Y CA -1.152 57.141 58.100 0.322 0.000 1.075 142 Y CB 1.151 39.819 38.460 0.346 0.000 1.214 142 Y HN 0.605 nan 8.280 nan 0.000 0.455 143 H N 3.928 123.219 119.070 0.368 0.000 3.015 143 H HA 0.074 4.630 4.556 0.000 0.000 0.268 143 H C 1.266 176.735 175.328 0.235 0.000 1.113 143 H CA -0.103 56.086 56.048 0.235 0.000 1.479 143 H CB 0.726 30.613 29.762 0.209 0.000 1.493 143 H HN 0.831 nan 8.280 nan 0.000 0.486 144 K N 3.566 124.171 120.400 0.341 0.000 2.113 144 K HA -0.251 4.069 4.320 0.000 0.000 0.208 144 K C 1.731 178.407 176.600 0.126 0.000 1.047 144 K CA 1.871 58.268 56.287 0.184 0.000 0.928 144 K CB 0.191 32.630 32.500 -0.103 0.000 0.716 144 K HN 0.597 nan 8.250 nan 0.000 0.446 145 E N 0.913 121.129 120.200 0.026 0.000 2.023 145 E HA -0.172 4.179 4.350 0.000 0.000 0.196 145 E C 1.805 178.297 176.600 -0.181 0.000 1.003 145 E CA 1.770 58.096 56.400 -0.123 0.000 0.809 145 E CB -0.184 29.386 29.700 -0.218 0.000 0.755 145 E HN 0.381 nan 8.360 nan 0.000 0.449 146 I N -0.482 119.876 120.570 -0.352 0.000 2.226 146 I HA -0.225 3.946 4.170 0.000 0.000 0.245 146 I C 2.057 178.107 176.117 -0.111 0.000 1.100 146 I CA 0.838 62.016 61.300 -0.203 0.000 1.374 146 I CB -0.039 37.868 38.000 -0.155 0.000 1.057 146 I HN 0.042 nan 8.210 nan 0.000 0.413 147 V N -0.389 119.527 119.914 0.002 0.000 3.235 147 V HA -0.059 4.062 4.120 0.000 0.000 0.259 147 V C 1.544 177.692 176.094 0.090 0.000 1.133 147 V CA 0.872 63.189 62.300 0.028 0.000 1.128 147 V CB -0.560 31.362 31.823 0.166 0.000 0.757 147 V HN 0.448 nan 8.190 nan 0.000 0.469 148 K N -1.704 118.779 120.400 0.138 0.000 4.018 148 K HA -0.297 4.024 4.320 0.000 0.000 0.416 148 K C 0.128 176.932 176.600 0.341 0.000 0.464 148 K CA 2.223 58.614 56.287 0.173 0.000 1.816 148 K CB -0.873 31.680 32.500 0.089 0.000 0.928 148 K HN 0.504 nan 8.250 nan 0.000 0.497 149 Y N -0.076 120.346 120.300 0.203 0.000 2.357 149 Y HA 0.491 5.041 4.550 0.000 0.000 0.319 149 Y C -1.937 173.952 175.900 -0.019 0.000 1.225 149 Y CA -1.111 57.102 58.100 0.189 0.000 1.095 149 Y CB 1.266 39.810 38.460 0.140 0.000 1.302 149 Y HN 0.001 nan 8.280 nan 0.000 0.429 150 L N 6.076 126.626 121.223 -1.123 0.000 2.350 150 L HA 0.659 5.000 4.340 0.000 0.000 0.260 150 L C -0.993 175.034 176.870 -1.405 0.000 1.015 150 L CA -0.847 53.267 54.840 -1.210 0.000 0.821 150 L CB 2.126 43.494 42.059 -1.152 0.000 1.370 150 L HN 0.884 nan 8.230 nan 0.000 0.416 151 N N -0.575 117.389 118.700 -1.228 0.000 2.934 151 N HA 0.206 4.946 4.740 0.000 0.000 0.253 151 N C -0.254 174.402 175.510 -1.422 0.000 1.466 151 N CA -0.307 52.039 53.050 -1.172 0.000 0.858 151 N CB 1.001 39.207 38.487 -0.469 0.000 1.459 151 N HN 0.531 nan 8.380 nan 0.000 0.532 152 D N -0.627 119.128 120.400 -1.075 0.000 2.234 152 D HA -0.104 4.536 4.640 0.000 0.000 0.205 152 D C 0.372 176.409 176.300 -0.438 0.000 0.962 152 D CA 0.738 54.288 54.000 -0.750 0.000 0.855 152 D CB -0.111 40.502 40.800 -0.312 0.000 0.951 152 D HN 0.472 nan 8.370 nan 0.000 0.500 153 D N 1.164 121.356 120.400 -0.347 0.000 2.092 153 D HA -0.101 4.539 4.640 0.000 0.000 0.193 153 D C 2.321 178.451 176.300 -0.284 0.000 0.994 153 D CA 0.851 54.706 54.000 -0.241 0.000 0.828 153 D CB -0.059 40.641 40.800 -0.166 0.000 0.963 153 D HN 0.344 nan 8.370 nan 0.000 0.450 154 I N 1.074 121.405 120.570 -0.398 0.000 2.676 154 I HA -0.162 4.009 4.170 0.000 0.000 0.259 154 I C 2.410 178.274 176.117 -0.421 0.000 1.194 154 I CA 0.412 61.448 61.300 -0.441 0.000 1.473 154 I CB -0.108 37.476 38.000 -0.694 0.000 1.096 154 I HN -0.105 nan 8.210 nan 0.000 0.443 155 A N 0.986 123.524 122.820 -0.471 0.000 2.067 155 A HA -0.182 4.138 4.320 0.000 0.000 0.219 155 A C 2.220 179.689 177.584 -0.193 0.000 1.158 155 A CA 1.269 53.105 52.037 -0.335 0.000 0.661 155 A CB -0.373 18.409 19.000 -0.363 0.000 0.801 155 A HN 0.340 nan 8.150 nan 0.000 0.452 156 K N -0.381 119.910 120.400 -0.182 0.000 2.280 156 K HA -0.012 4.309 4.320 0.000 0.000 0.202 156 K C 1.348 177.900 176.600 -0.079 0.000 1.047 156 K CA 0.729 56.951 56.287 -0.108 0.000 0.942 156 K CB -0.123 32.317 32.500 -0.100 0.000 0.739 156 K HN 0.482 nan 8.250 nan 0.000 0.457 157 G N 0.153 108.895 108.800 -0.095 0.000 2.940 157 G HA2 0.104 4.064 3.960 0.000 0.000 0.164 157 G HA3 0.104 4.064 3.960 0.000 0.000 0.164 157 G C -1.015 173.867 174.900 -0.030 0.000 1.326 157 G CA -0.548 44.522 45.100 -0.050 0.000 1.020 157 G HN 0.043 nan 8.290 nan 0.000 0.586 158 S N -0.248 115.457 115.700 0.010 0.000 2.422 158 S HA 0.210 4.680 4.470 0.000 0.000 0.283 158 S C 1.569 176.209 174.600 0.067 0.000 1.163 158 S CA -0.687 57.546 58.200 0.055 0.000 1.054 158 S CB -0.247 63.012 63.200 0.097 0.000 0.967 158 S HN 0.346 nan 8.310 nan 0.000 0.499 159 I N 4.514 125.108 120.570 0.040 0.000 2.252 159 I HA -0.124 4.046 4.170 0.000 0.000 0.245 159 I C 1.919 178.106 176.117 0.118 0.000 1.102 159 I CA 1.225 62.531 61.300 0.011 0.000 1.385 159 I CB -0.345 37.612 38.000 -0.071 0.000 1.064 159 I HN 0.679 nan 8.210 nan 0.000 0.414 160 F N 2.206 122.154 119.950 -0.004 0.000 2.126 160 F HA -0.288 4.239 4.527 0.000 0.000 0.299 160 F C 2.107 177.922 175.800 0.025 0.000 1.096 160 F CA 1.900 59.905 58.000 0.008 0.000 1.255 160 F CB -0.141 38.870 39.000 0.019 0.000 0.997 160 F HN 0.113 nan 8.300 nan 0.000 0.479 161 D N -1.191 119.382 120.400 0.287 0.000 2.144 161 D HA -0.219 4.422 4.640 0.000 0.000 0.200 161 D C 1.879 178.217 176.300 0.063 0.000 0.978 161 D CA 1.317 55.419 54.000 0.170 0.000 0.833 161 D CB -0.851 40.041 40.800 0.154 0.000 0.961 161 D HN 0.449 nan 8.370 nan 0.000 0.470 162 Y N 1.187 121.461 120.300 -0.044 0.000 2.128 162 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 162 Y C 1.928 177.747 175.900 -0.135 0.000 1.154 162 Y CA 1.181 59.229 58.100 -0.087 0.000 1.149 162 Y CB -0.234 38.162 38.460 -0.106 0.000 0.976 162 Y HN -0.141 nan 8.280 nan 0.000 0.505 163 L N 0.905 122.018 121.223 -0.182 0.000 2.042 163 L HA -0.210 4.130 4.340 0.000 0.000 0.210 163 L C 2.287 178.919 176.870 -0.397 0.000 1.076 163 L CA 1.946 56.574 54.840 -0.353 0.000 0.749 163 L CB -1.108 40.737 42.059 -0.356 0.000 0.893 163 L HN 0.384 nan 8.230 nan 0.000 0.432 164 E N -1.746 118.248 120.200 -0.343 0.000 2.086 164 E HA -0.054 4.297 4.350 0.000 0.000 0.190 164 E C 2.122 178.612 176.600 -0.183 0.000 0.975 164 E CA 1.075 57.317 56.400 -0.262 0.000 0.813 164 E CB 0.094 29.676 29.700 -0.196 0.000 0.768 164 E HN 0.378 nan 8.360 nan 0.000 0.457 165 S N 0.972 116.579 115.700 -0.156 0.000 2.387 165 S HA -0.013 4.457 4.470 0.000 0.000 0.221 165 S C 1.625 176.122 174.600 -0.172 0.000 1.041 165 S CA 0.810 58.940 58.200 -0.116 0.000 0.959 165 S CB -0.145 63.022 63.200 -0.055 0.000 0.843 165 S HN 0.147 nan 8.310 nan 0.000 0.488 166 N N 1.612 120.142 118.700 -0.285 0.000 2.124 166 N HA 0.143 4.884 4.740 0.000 0.000 0.189 166 N C 1.548 176.831 175.510 -0.379 0.000 1.050 166 N CA 0.973 53.810 53.050 -0.356 0.000 0.848 166 N CB -0.257 37.892 38.487 -0.563 0.000 1.027 166 N HN 0.104 nan 8.380 nan 0.000 0.435 167 M N 0.856 120.132 119.600 -0.541 0.000 2.549 167 M HA 0.058 4.538 4.480 0.000 0.000 0.260 167 M C -0.162 175.982 176.300 -0.259 0.000 1.076 167 M CA 0.758 55.832 55.300 -0.377 0.000 1.090 167 M CB -0.896 31.463 32.600 -0.400 0.000 1.418 167 M HN 0.185 nan 8.290 nan 0.000 0.486 168 K N 0.592 120.842 120.400 -0.248 0.000 3.096 168 K HA -0.184 4.136 4.320 0.000 0.000 0.266 168 K C -0.311 176.179 176.600 -0.184 0.000 1.043 168 K CA 0.080 56.258 56.287 -0.181 0.000 0.758 168 K CB -2.019 30.403 32.500 -0.131 0.000 1.260 168 K HN 0.190 nan 8.250 nan 0.000 0.481 169 L N 1.562 122.635 121.223 -0.250 0.000 2.319 169 L HA 0.135 4.475 4.340 0.000 0.000 0.280 169 L C 0.285 177.008 176.870 -0.244 0.000 1.099 169 L CA 0.064 54.736 54.840 -0.279 0.000 0.828 169 L CB 0.621 42.431 42.059 -0.415 0.000 1.150 169 L HN 0.005 nan 8.230 nan 0.000 0.442 170 R N 7.122 127.524 120.500 -0.162 0.000 2.248 170 R HA 0.339 4.680 4.340 0.000 0.000 0.337 170 R C -0.708 175.563 176.300 -0.049 0.000 1.106 170 R CA -0.230 55.823 56.100 -0.077 0.000 0.959 170 R CB -0.177 30.110 30.300 -0.022 0.000 1.075 170 R HN 0.636 nan 8.270 nan 0.000 0.480 171 I N 1.550 122.106 120.570 -0.025 0.000 2.371 171 I HA 0.127 4.297 4.170 0.000 0.000 0.290 171 I C 1.387 177.646 176.117 0.236 0.000 1.028 171 I CA -0.037 61.339 61.300 0.128 0.000 1.345 171 I CB 1.654 39.743 38.000 0.149 0.000 1.407 171 I HN 0.634 nan 8.210 nan 0.000 0.501 172 G N 6.529 115.500 108.800 0.284 0.000 2.641 172 G HA2 0.222 4.183 3.960 0.000 0.000 0.211 172 G HA3 0.222 4.183 3.960 0.000 0.000 0.211 172 G C 0.051 175.212 174.900 0.434 0.000 1.190 172 G CA 0.273 45.577 45.100 0.340 0.000 0.842 172 G HN 0.607 nan 8.290 nan 0.000 0.585 173 F N -0.617 119.502 119.950 0.281 0.000 2.754 173 F HA 0.781 5.308 4.527 0.000 0.000 0.320 173 F C -0.606 175.363 175.800 0.283 0.000 1.156 173 F CA -0.970 57.156 58.000 0.209 0.000 0.950 173 F CB 1.781 40.837 39.000 0.093 0.000 1.388 173 F HN 0.283 nan 8.300 nan 0.000 0.485 174 S N -0.240 115.645 115.700 0.308 0.000 2.537 174 S HA 0.491 4.961 4.470 0.000 0.000 0.270 174 S C -2.398 172.288 174.600 0.143 0.000 1.142 174 S CA -0.891 57.366 58.200 0.095 0.000 0.870 174 S CB 1.995 64.994 63.200 -0.335 0.000 1.112 174 S HN 0.655 nan 8.310 nan 0.000 0.466 175 D N 1.968 122.462 120.400 0.156 0.000 2.233 175 D HA 0.506 5.146 4.640 0.000 0.000 0.240 175 D C -0.499 175.775 176.300 -0.043 0.000 1.074 175 D CA -0.094 53.947 54.000 0.069 0.000 0.838 175 D CB 1.431 42.390 40.800 0.265 0.000 1.124 175 D HN 0.595 nan 8.370 nan 0.000 0.475 176 I N 2.532 122.962 120.570 -0.234 0.000 2.378 176 I HA 0.348 4.518 4.170 0.000 0.000 0.291 176 I C -0.590 175.282 176.117 -0.409 0.000 0.992 176 I CA -0.716 60.443 61.300 -0.236 0.000 1.154 176 I CB 0.964 38.865 38.000 -0.165 0.000 1.315 176 I HN 0.096 nan 8.210 nan 0.000 0.448 177 F N 6.707 126.624 119.950 -0.054 0.000 2.520 177 F HA 0.638 5.166 4.527 0.001 0.000 0.322 177 F C -0.268 175.573 175.800 0.069 0.000 1.103 177 F CA -0.818 57.158 58.000 -0.041 0.000 0.926 177 F CB 1.689 40.669 39.000 -0.032 0.000 1.154 177 F HN 0.275 nan 8.300 nan 0.000 0.453 178 F N 1.107 121.109 119.950 0.087 0.000 2.645 178 F HA 0.775 5.302 4.527 0.000 0.000 0.310 178 F C -1.512 174.340 175.800 0.086 0.000 1.102 178 F CA -1.057 57.005 58.000 0.103 0.000 0.952 178 F CB 1.682 40.741 39.000 0.098 0.000 1.326 178 F HN 0.454 nan 8.300 nan 0.000 0.456 179 N N -0.036 118.851 118.700 0.312 0.000 2.708 179 N HA 0.584 5.324 4.740 0.000 0.000 0.257 179 N C -2.254 173.388 175.510 0.220 0.000 1.373 179 N CA -0.822 52.338 53.050 0.183 0.000 0.843 179 N CB 1.799 40.340 38.487 0.090 0.000 1.503 179 N HN 0.594 nan 8.380 nan 0.000 0.504 180 V N 0.199 120.203 119.914 0.151 0.000 2.617 180 V HA 0.556 4.676 4.120 0.000 0.000 0.298 180 V C -0.356 175.788 176.094 0.083 0.000 1.048 180 V CA -0.053 62.322 62.300 0.124 0.000 0.964 180 V CB 1.252 33.131 31.823 0.094 0.000 1.004 180 V HN 0.898 nan 8.190 nan 0.000 0.466 181 D N 1.135 121.576 120.400 0.068 0.000 2.692 181 D HA 0.379 5.020 4.640 0.000 0.000 0.303 181 D C -1.058 175.247 176.300 0.008 0.000 1.278 181 D CA -0.677 53.347 54.000 0.041 0.000 0.852 181 D CB 1.891 42.729 40.800 0.063 0.000 1.375 181 D HN 0.416 nan 8.370 nan 0.000 0.453 182 K N 0.647 121.046 120.400 -0.003 0.000 2.144 182 K HA 0.485 4.805 4.320 0.000 0.000 0.270 182 K C -0.102 176.497 176.600 -0.001 0.000 1.005 182 K CA -0.622 55.650 56.287 -0.024 0.000 0.932 182 K CB 1.211 33.698 32.500 -0.023 0.000 1.021 182 K HN 0.265 nan 8.250 nan 0.000 0.462 183 L N 1.252 122.469 121.223 -0.011 0.000 2.439 183 L HA 0.173 4.514 4.340 0.000 0.000 0.261 183 L C 0.784 177.666 176.870 0.019 0.000 1.153 183 L CA -0.243 54.607 54.840 0.017 0.000 0.808 183 L CB 1.041 43.109 42.059 0.014 0.000 1.126 183 L HN 0.658 nan 8.230 nan 0.000 0.460 184 T N -0.430 114.145 114.554 0.035 0.000 2.770 184 T HA 0.009 4.360 4.350 0.000 0.000 0.281 184 T C 1.131 175.850 174.700 0.031 0.000 0.981 184 T CA -0.415 61.704 62.100 0.031 0.000 0.955 184 T CB 1.450 70.342 68.868 0.039 0.000 1.060 184 T HN 0.671 nan 8.240 nan 0.000 0.531 185 S N 0.309 116.026 115.700 0.028 0.000 2.355 185 S HA -0.108 4.362 4.470 0.000 0.000 0.222 185 S C 2.299 176.923 174.600 0.040 0.000 1.031 185 S CA 1.662 59.879 58.200 0.029 0.000 0.993 185 S CB -0.593 62.622 63.200 0.024 0.000 0.859 185 S HN 0.751 nan 8.310 nan 0.000 0.453 186 S N 1.054 116.781 115.700 0.045 0.000 2.406 186 S HA -0.000 4.470 4.470 0.000 0.000 0.228 186 S C 1.634 176.277 174.600 0.072 0.000 1.020 186 S CA 0.822 59.056 58.200 0.057 0.000 0.965 186 S CB -0.513 62.722 63.200 0.058 0.000 0.798 186 S HN 0.587 nan 8.310 nan 0.000 0.488 187 E N 2.078 122.324 120.200 0.077 0.000 2.047 187 E HA 0.009 4.359 4.350 0.000 0.000 0.191 187 E C 2.462 179.107 176.600 0.075 0.000 0.987 187 E CA 0.947 57.401 56.400 0.090 0.000 0.799 187 E CB -0.456 29.302 29.700 0.097 0.000 0.752 187 E HN 0.624 nan 8.360 nan 0.000 0.449 188 A N 0.872 123.728 122.820 0.060 0.000 1.948 188 A HA -0.255 4.065 4.320 0.000 0.000 0.220 188 A C 2.281 179.904 177.584 0.064 0.000 1.177 188 A CA 1.899 53.969 52.037 0.056 0.000 0.636 188 A CB -0.678 18.345 19.000 0.038 0.000 0.815 188 A HN 0.187 nan 8.150 nan 0.000 0.449 189 S N -0.723 115.014 115.700 0.060 0.000 2.348 189 S HA -0.093 4.377 4.470 0.000 0.000 0.221 189 S C 1.904 176.544 174.600 0.068 0.000 1.033 189 S CA 1.398 59.635 58.200 0.061 0.000 1.010 189 S CB -0.448 62.785 63.200 0.055 0.000 0.891 189 S HN 0.498 nan 8.310 nan 0.000 0.442 190 L N 0.824 122.088 121.223 0.068 0.000 2.081 190 L HA -0.063 4.277 4.340 0.000 0.000 0.212 190 L C 1.494 178.396 176.870 0.054 0.000 1.080 190 L CA 1.153 56.028 54.840 0.059 0.000 0.754 190 L CB -0.244 41.848 42.059 0.054 0.000 0.893 190 L HN 0.340 nan 8.230 nan 0.000 0.433 191 L N 0.454 121.724 121.223 0.079 0.000 2.685 191 L HA 0.053 4.393 4.340 0.000 0.000 0.233 191 L C 0.327 177.303 176.870 0.177 0.000 1.173 191 L CA -0.327 54.590 54.840 0.128 0.000 0.961 191 L CB -0.299 41.864 42.059 0.173 0.000 1.217 191 L HN 0.380 nan 8.230 nan 0.000 0.478 192 Q N 0.243 120.115 119.800 0.119 0.000 2.413 192 Q HA -0.222 4.119 4.340 0.000 0.000 0.364 192 Q C -0.957 175.121 176.000 0.131 0.000 1.359 192 Q CA 1.039 56.911 55.803 0.114 0.000 1.097 192 Q CB -1.939 26.862 28.738 0.105 0.000 1.286 192 Q HN 0.531 nan 8.270 nan 0.000 0.358 193 L N -0.108 121.177 121.223 0.104 0.000 2.250 193 L HA 0.573 4.913 4.340 0.000 0.000 0.252 193 L C 0.136 177.041 176.870 0.058 0.000 1.054 193 L CA -1.254 53.636 54.840 0.082 0.000 0.856 193 L CB 1.928 44.023 42.059 0.060 0.000 1.443 193 L HN 0.224 nan 8.230 nan 0.000 0.427 194 S N -0.683 115.044 115.700 0.044 0.000 2.525 194 S HA 0.263 4.733 4.470 0.000 0.000 0.278 194 S C -0.281 174.326 174.600 0.012 0.000 1.234 194 S CA -0.575 57.642 58.200 0.028 0.000 1.058 194 S CB 1.254 64.468 63.200 0.022 0.000 0.983 194 S HN 0.532 nan 8.310 nan 0.000 0.495 195 T N 2.836 117.398 114.554 0.014 0.000 2.830 195 T HA 0.251 4.601 4.350 0.000 0.000 0.282 195 T C 1.520 176.215 174.700 -0.009 0.000 1.024 195 T CA 1.744 63.848 62.100 0.007 0.000 1.144 195 T CB -0.395 68.479 68.868 0.010 0.000 1.035 195 T HN 1.215 nan 8.240 nan 0.000 0.507 196 G N 3.087 111.877 108.800 -0.017 0.000 2.205 196 G HA2 -0.225 3.735 3.960 0.000 0.000 0.261 196 G HA3 -0.225 3.735 3.960 0.000 0.000 0.261 196 G C 0.070 174.926 174.900 -0.073 0.000 0.980 196 G CA 0.268 45.347 45.100 -0.034 0.000 0.632 196 G HN 0.736 nan 8.290 nan 0.000 0.533 197 E N 1.454 121.596 120.200 -0.097 0.000 2.408 197 E HA 0.330 4.680 4.350 0.000 0.000 0.259 197 E C -2.166 174.262 176.600 -0.287 0.000 1.110 197 E CA -1.533 54.739 56.400 -0.212 0.000 0.929 197 E CB 0.483 30.060 29.700 -0.205 0.000 0.971 197 E HN 0.204 nan 8.360 nan 0.000 0.438 198 P HA -0.026 nan 4.420 nan 0.000 0.270 198 P C -0.667 176.492 177.300 -0.236 0.000 1.223 198 P CA -0.155 62.709 63.100 -0.394 0.000 0.785 198 P CB 0.456 31.826 31.700 -0.550 0.000 0.923 199 C N 0.084 119.367 119.300 -0.028 0.000 3.321 199 C HA 0.749 5.209 4.460 0.000 0.000 0.329 199 C C -1.498 173.598 174.990 0.176 0.000 1.394 199 C CA -0.968 58.121 59.018 0.119 0.000 1.291 199 C CB 0.289 28.100 27.740 0.118 0.000 1.606 199 C HN 0.489 nan 8.230 nan 0.000 0.463 200 L N 1.797 123.188 121.223 0.281 0.000 2.296 200 L HA 0.674 5.014 4.340 0.000 0.000 0.286 200 L C 0.049 177.153 176.870 0.390 0.000 1.023 200 L CA -0.248 54.779 54.840 0.311 0.000 0.812 200 L CB 0.990 43.216 42.059 0.277 0.000 1.223 200 L HN 0.789 nan 8.230 nan 0.000 0.421 201 R N 4.964 125.674 120.500 0.349 0.000 2.229 201 R HA 0.350 4.690 4.340 0.000 0.000 0.328 201 R C -1.565 175.031 176.300 0.494 0.000 1.009 201 R CA -0.556 55.764 56.100 0.365 0.000 0.864 201 R CB 1.259 31.715 30.300 0.260 0.000 1.085 201 R HN 0.628 nan 8.270 nan 0.000 0.453 202 Y N 2.279 122.799 120.300 0.368 0.000 2.346 202 Y HA 0.270 4.820 4.550 0.000 0.000 0.332 202 Y C -1.128 174.993 175.900 0.368 0.000 0.985 202 Y CA -1.084 57.270 58.100 0.423 0.000 1.112 202 Y CB 1.388 40.160 38.460 0.520 0.000 1.170 202 Y HN 0.665 nan 8.280 nan 0.000 0.447 203 H N 4.630 123.790 119.070 0.150 0.000 2.469 203 H HA 0.484 5.040 4.556 0.000 0.000 0.342 203 H C -1.302 174.021 175.328 -0.010 0.000 1.115 203 H CA -0.428 55.705 56.048 0.141 0.000 1.204 203 H CB 1.620 31.467 29.762 0.141 0.000 1.492 203 H HN 0.783 nan 8.280 nan 0.000 0.499 204 Q N 3.118 122.684 119.800 -0.389 0.000 2.305 204 Q HA 0.374 4.714 4.340 0.000 0.000 0.271 204 Q C -1.474 174.335 176.000 -0.318 0.000 1.046 204 Q CA -0.865 54.793 55.803 -0.241 0.000 0.798 204 Q CB 1.903 30.548 28.738 -0.156 0.000 1.286 204 Q HN 0.729 nan 8.270 nan 0.000 0.435 205 T N 3.973 118.442 114.554 -0.142 0.000 2.786 205 T HA 0.488 4.838 4.350 0.000 0.000 0.283 205 T C -1.008 173.433 174.700 -0.431 0.000 0.992 205 T CA -0.240 61.754 62.100 -0.177 0.000 0.954 205 T CB 0.158 69.039 68.868 0.021 0.000 0.934 205 T HN 0.329 nan 8.240 nan 0.000 0.440 206 F N 2.562 122.158 119.950 -0.589 0.000 2.404 206 F HA 0.550 5.077 4.527 0.000 0.000 0.339 206 F C -0.067 175.118 175.800 -1.025 0.000 1.105 206 F CA -0.852 56.745 58.000 -0.672 0.000 1.087 206 F CB 0.921 39.428 39.000 -0.823 0.000 1.143 206 F HN 0.488 nan 8.300 nan 0.000 0.491 207 Y N 0.180 120.315 120.300 -0.275 0.000 2.446 207 Y HA 0.393 4.943 4.550 0.000 0.000 0.338 207 Y C 0.695 176.693 175.900 0.163 0.000 1.055 207 Y CA -1.174 56.778 58.100 -0.247 0.000 1.101 207 Y CB 1.671 39.452 38.460 -1.132 0.000 1.221 207 Y HN 0.654 nan 8.280 nan 0.000 0.460 208 T N -1.621 113.195 114.554 0.436 0.000 2.701 208 T HA 0.087 4.437 4.350 0.000 0.000 0.303 208 T C 1.118 175.957 174.700 0.231 0.000 1.030 208 T CA -0.499 61.753 62.100 0.254 0.000 1.010 208 T CB 0.536 69.486 68.868 0.137 0.000 1.007 208 T HN 0.766 nan 8.240 nan 0.000 0.532 209 M N 0.827 120.541 119.600 0.190 0.000 2.460 209 M HA -0.023 4.457 4.480 0.000 0.000 0.263 209 M C 1.936 178.365 176.300 0.215 0.000 1.071 209 M CA 1.346 56.778 55.300 0.220 0.000 1.096 209 M CB -0.605 32.082 32.600 0.145 0.000 1.408 209 M HN 0.934 nan 8.290 nan 0.000 0.463 210 T N -3.434 111.229 114.554 0.182 0.000 3.206 210 T HA 0.411 4.762 4.350 0.000 0.000 0.253 210 T C 1.220 176.048 174.700 0.213 0.000 1.042 210 T CA 0.375 62.573 62.100 0.163 0.000 0.931 210 T CB 0.115 69.050 68.868 0.112 0.000 1.029 210 T HN 0.573 nan 8.240 nan 0.000 0.564 211 G N 1.503 110.487 108.800 0.308 0.000 2.157 211 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 211 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 211 G C -0.072 175.071 174.900 0.405 0.000 0.979 211 G CA -0.198 45.124 45.100 0.369 0.000 0.650 211 G HN 0.627 nan 8.290 nan 0.000 0.529 212 K N 1.930 122.541 120.400 0.351 0.000 2.297 212 K HA 0.405 4.726 4.320 0.000 0.000 0.286 212 K C -2.317 174.500 176.600 0.362 0.000 1.053 212 K CA -1.628 54.864 56.287 0.341 0.000 0.940 212 K CB 1.511 34.153 32.500 0.237 0.000 1.019 212 K HN 0.112 nan 8.250 nan 0.000 0.475 213 P HA 0.007 nan 4.420 nan 0.000 0.276 213 P C -0.572 176.782 177.300 0.090 0.000 1.235 213 P CA -0.087 62.890 63.100 -0.206 0.000 0.772 213 P CB 0.299 31.863 31.700 -0.227 0.000 0.871 214 F N -0.198 119.741 119.950 -0.019 0.000 2.831 214 F HA 0.507 5.034 4.527 0.000 0.000 0.334 214 F C -0.319 175.572 175.800 0.152 0.000 1.071 214 F CA -0.449 57.631 58.000 0.135 0.000 1.172 214 F CB 0.465 39.535 39.000 0.118 0.000 1.054 214 F HN 0.082 nan 8.300 nan 0.000 0.572 215 D N 0.996 121.146 120.400 -0.417 0.000 2.890 215 D HA 0.285 4.925 4.640 0.000 0.000 0.233 215 D C -1.552 174.618 176.300 -0.216 0.000 1.306 215 D CA -0.047 53.755 54.000 -0.330 0.000 0.929 215 D CB 2.317 42.859 40.800 -0.429 0.000 1.512 215 D HN -0.000 nan 8.370 nan 0.000 0.568 216 S N 2.510 118.126 115.700 -0.139 0.000 2.530 216 S HA 0.690 5.160 4.470 0.000 0.000 0.322 216 S C -1.080 173.478 174.600 -0.070 0.000 1.085 216 S CA -0.362 57.806 58.200 -0.052 0.000 1.096 216 S CB 0.591 63.843 63.200 0.087 0.000 0.988 216 S HN 0.289 nan 8.310 nan 0.000 0.466 217 S N 3.642 119.213 115.700 -0.216 0.000 2.513 217 S HA 0.598 5.068 4.470 0.000 0.000 0.299 217 S C -1.655 172.867 174.600 -0.129 0.000 1.087 217 S CA -0.834 57.298 58.200 -0.113 0.000 1.012 217 S CB 1.420 64.605 63.200 -0.026 0.000 1.044 217 S HN 0.750 nan 8.310 nan 0.000 0.485 218 D N 1.872 122.346 120.400 0.123 0.000 2.629 218 D HA 0.556 5.196 4.640 0.000 0.000 0.250 218 D C -0.761 175.688 176.300 0.248 0.000 1.126 218 D CA -0.179 53.981 54.000 0.267 0.000 0.852 218 D CB 1.387 42.413 40.800 0.376 0.000 1.335 218 D HN 0.325 nan 8.370 nan 0.000 0.518 219 I N 1.140 121.845 120.570 0.225 0.000 2.509 219 I HA 0.407 4.577 4.170 0.000 0.000 0.293 219 I C -0.559 175.571 176.117 0.021 0.000 1.020 219 I CA -1.132 60.153 61.300 -0.026 0.000 1.088 219 I CB 2.407 40.253 38.000 -0.257 0.000 1.267 219 I HN -0.071 nan 8.210 nan 0.000 0.430 220 V N 5.888 125.760 119.914 -0.070 0.000 2.378 220 V HA 0.397 4.517 4.120 0.000 0.000 0.288 220 V C -0.411 175.655 176.094 -0.046 0.000 1.016 220 V CA -0.526 61.808 62.300 0.057 0.000 0.840 220 V CB 1.255 33.171 31.823 0.155 0.000 0.994 220 V HN 0.383 nan 8.190 nan 0.000 0.431 221 F N 2.864 122.912 119.950 0.163 0.000 2.375 221 F HA 0.368 4.896 4.527 0.001 0.000 0.333 221 F C 0.932 176.834 175.800 0.171 0.000 1.104 221 F CA -0.309 57.789 58.000 0.163 0.000 1.149 221 F CB 0.644 39.778 39.000 0.223 0.000 1.190 221 F HN 0.487 nan 8.300 nan 0.000 0.533 222 H N 3.462 122.693 119.070 0.268 0.000 2.819 222 H HA -0.026 4.530 4.556 0.000 0.000 0.303 222 H C 0.505 175.932 175.328 0.166 0.000 1.058 222 H CA -0.047 56.089 56.048 0.147 0.000 1.471 222 H CB 0.541 30.304 29.762 0.001 0.000 1.480 222 H HN 0.860 nan 8.280 nan 0.000 0.517 223 Y N 4.897 125.095 120.300 -0.169 0.000 2.352 223 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 223 Y C 1.630 177.538 175.900 0.014 0.000 1.136 223 Y CA 0.572 58.655 58.100 -0.027 0.000 1.227 223 Y CB 0.046 38.472 38.460 -0.056 0.000 0.991 223 Y HN 0.391 nan 8.280 nan 0.000 0.545 224 R N -0.346 119.787 120.500 -0.612 0.000 2.140 224 R HA 0.061 4.401 4.340 0.000 0.000 0.213 224 R C 1.387 177.711 176.300 0.040 0.000 1.059 224 R CA 1.207 57.082 56.100 -0.375 0.000 1.000 224 R CB -0.477 29.535 30.300 -0.480 0.000 0.910 224 R HN 0.587 nan 8.270 nan 0.000 0.455 225 H N 0.183 119.347 119.070 0.156 0.000 2.551 225 H HA 0.272 4.828 4.556 0.000 0.000 0.266 225 H C 0.242 175.518 175.328 -0.087 0.000 0.964 225 H CA -0.260 55.785 56.048 -0.006 0.000 1.180 225 H CB 0.569 30.271 29.762 -0.100 0.000 1.408 225 H HN 0.085 nan 8.280 nan 0.000 0.563 226 A N 1.806 124.647 122.820 0.035 0.000 2.249 226 A HA 0.296 4.616 4.320 0.000 0.000 0.314 226 A C -0.430 176.906 177.584 -0.413 0.000 1.290 226 A CA -0.663 51.195 52.037 -0.297 0.000 0.893 226 A CB 0.540 19.418 19.000 -0.203 0.000 1.165 226 A HN 0.168 nan 8.150 nan 0.000 0.530 227 Q N 1.870 121.284 119.800 -0.644 0.000 2.337 227 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 227 Q C -1.560 174.077 176.000 -0.606 0.000 1.043 227 Q CA -0.089 55.483 55.803 -0.385 0.000 0.794 227 Q CB 2.154 30.769 28.738 -0.206 0.000 1.281 227 Q HN 0.623 nan 8.270 nan 0.000 0.446 228 F N 1.304 121.169 119.950 -0.141 0.000 2.579 228 F HA 0.609 5.136 4.527 0.000 0.000 0.324 228 F C -0.534 175.269 175.800 0.004 0.000 1.058 228 F CA -1.026 56.889 58.000 -0.142 0.000 0.944 228 F CB 1.560 40.410 39.000 -0.251 0.000 1.245 228 F HN 0.437 nan 8.300 nan 0.000 0.477 229 Y N 1.953 122.291 120.300 0.064 0.000 2.513 229 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 229 Y C -1.853 174.045 175.900 -0.003 0.000 1.055 229 Y CA -1.623 56.481 58.100 0.008 0.000 1.020 229 Y CB 1.521 39.963 38.460 -0.031 0.000 1.301 229 Y HN 0.512 nan 8.280 nan 0.000 0.453 230 I N 6.442 126.353 120.570 -1.099 0.000 2.752 230 I HA 0.429 4.599 4.170 0.000 0.000 0.295 230 I C -2.748 172.595 176.117 -1.291 0.000 1.219 230 I CA -1.954 58.682 61.300 -1.106 0.000 1.030 230 I CB 2.944 40.617 38.000 -0.544 0.000 1.259 230 I HN 0.462 nan 8.210 nan 0.000 0.423 231 P HA 0.427 nan 4.420 nan 0.000 0.301 231 P C -1.003 175.960 177.300 -0.562 0.000 1.348 231 P CA -0.447 62.343 63.100 -0.517 0.000 0.826 231 P CB 1.578 33.179 31.700 -0.164 0.000 0.945 232 S N 2.406 117.898 115.700 -0.346 0.000 2.722 232 S HA 0.674 5.145 4.470 0.000 0.000 0.292 232 S C -0.132 174.421 174.600 -0.078 0.000 1.135 232 S CA -0.604 57.450 58.200 -0.243 0.000 1.003 232 S CB 1.258 64.357 63.200 -0.168 0.000 1.067 232 S HN 0.356 nan 8.310 nan 0.000 0.546 233 K N 0.000 120.397 120.400 -0.005 0.000 2.780 233 K HA 0.000 4.320 4.320 0.000 0.000 0.191 233 K CA 0.000 56.306 56.287 0.032 0.000 0.838 233 K CB 0.000 32.543 32.500 0.072 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543