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 2ht6_1_B DATA FIRST_RESID 74 DATA SEQUENCE TYYRVVLIGE QGVGKSTLAN IFAGVHXXXX SDCEVLGEDT YERTLMVDGE DATA SEQUENCE SATIILLDMW ENKXENEWLH DHCMQVGDAY LIVYSITDRA SFEKASELRI DATA SEQUENCE QLRRARQTED IPIILVGNKS DLVRCREVSV SEGRACAVVF DCKFIETSAA DATA SEQUENCE VQHNVKELFE GIVRQVRLRR 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 74 T HA 0.000 nan 4.350 nan 0.000 0.228 74 T C 0.000 174.515 174.700 -0.308 0.000 1.109 74 T CA 0.000 61.982 62.100 -0.197 0.000 1.349 74 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 75 Y N 2.121 122.086 120.300 -0.558 0.000 2.331 75 Y HA 0.733 5.293 4.550 0.016 0.000 0.338 75 Y C -1.755 173.758 175.900 -0.645 0.000 0.992 75 Y CA -1.700 56.150 58.100 -0.417 0.000 1.121 75 Y CB 0.893 39.235 38.460 -0.198 0.000 1.184 75 Y HN 0.265 nan 8.280 nan 0.000 0.469 76 Y N 4.687 124.696 120.300 -0.484 0.000 2.425 76 Y HA 0.531 5.091 4.550 0.017 0.000 0.344 76 Y C -0.244 175.366 175.900 -0.483 0.000 0.969 76 Y CA -1.187 56.554 58.100 -0.598 0.000 1.052 76 Y CB 1.787 40.093 38.460 -0.256 0.000 1.215 76 Y HN 0.550 nan 8.280 nan 0.000 0.451 77 R N 2.320 122.618 120.500 -0.337 0.000 2.198 77 R HA 0.646 4.996 4.340 0.016 0.000 0.339 77 R C -1.716 174.493 176.300 -0.153 0.000 1.020 77 R CA -0.390 55.635 56.100 -0.125 0.000 0.864 77 R CB 0.509 30.777 30.300 -0.054 0.000 1.105 77 R HN 0.575 nan 8.270 nan 0.000 0.463 78 V N 5.748 125.583 119.914 -0.132 0.000 2.459 78 V HA 0.407 4.536 4.120 0.016 0.000 0.295 78 V C -0.326 175.631 176.094 -0.229 0.000 1.029 78 V CA -0.785 61.392 62.300 -0.205 0.000 0.874 78 V CB 1.716 33.459 31.823 -0.134 0.000 0.985 78 V HN 0.570 nan 8.190 nan 0.000 0.438 79 V N 3.973 123.657 119.914 -0.383 0.000 2.540 79 V HA 0.680 4.809 4.120 0.016 0.000 0.302 79 V C -0.710 175.287 176.094 -0.161 0.000 1.035 79 V CA -0.762 61.370 62.300 -0.279 0.000 0.873 79 V CB 1.641 33.243 31.823 -0.369 0.000 0.992 79 V HN 0.669 nan 8.190 nan 0.000 0.428 80 L N 6.734 127.929 121.223 -0.047 0.000 2.281 80 L HA 0.643 4.993 4.340 0.016 0.000 0.285 80 L C 0.046 176.886 176.870 -0.049 0.000 1.074 80 L CA -0.177 54.647 54.840 -0.027 0.000 0.817 80 L CB 1.063 43.142 42.059 0.034 0.000 1.168 80 L HN 0.831 nan 8.230 nan 0.000 0.434 81 I N 0.220 120.671 120.570 -0.198 0.000 2.934 81 I HA 1.069 5.249 4.170 0.016 0.000 0.306 81 I C -0.103 175.770 176.117 -0.407 0.000 1.110 81 I CA -0.562 60.391 61.300 -0.578 0.000 1.019 81 I CB 2.463 39.792 38.000 -1.118 0.000 1.227 81 I HN 0.591 nan 8.210 nan 0.000 0.434 82 G N 2.471 111.005 108.800 -0.443 0.000 2.350 82 G HA2 0.246 4.215 3.960 0.016 0.000 0.304 82 G HA3 0.246 4.215 3.960 0.016 0.000 0.304 82 G C -1.674 173.294 174.900 0.113 0.000 1.421 82 G CA -0.860 44.175 45.100 -0.110 0.000 0.934 82 G HN 0.993 nan 8.290 nan 0.000 0.632 83 E N -0.204 120.084 120.200 0.146 0.000 2.425 83 E HA 0.401 4.761 4.350 0.016 0.000 0.258 83 E C 0.725 177.433 176.600 0.179 0.000 1.151 83 E CA -0.062 56.452 56.400 0.189 0.000 0.958 83 E CB 0.531 30.321 29.700 0.150 0.000 0.968 83 E HN 0.633 nan 8.360 nan 0.000 0.451 84 Q N 1.055 120.953 119.800 0.164 0.000 2.315 84 Q HA 0.266 4.615 4.340 0.016 0.000 0.289 84 Q C 0.714 176.777 176.000 0.105 0.000 1.044 84 Q CA 1.619 57.500 55.803 0.130 0.000 0.920 84 Q CB 0.231 29.030 28.738 0.103 0.000 1.214 84 Q HN 0.777 nan 8.270 nan 0.000 0.392 85 G N 2.089 110.945 108.800 0.093 0.000 2.162 85 G HA2 -0.308 3.662 3.960 0.016 0.000 0.260 85 G HA3 -0.308 3.662 3.960 0.016 0.000 0.260 85 G C 0.585 175.527 174.900 0.070 0.000 0.976 85 G CA 0.718 45.862 45.100 0.074 0.000 0.655 85 G HN 1.195 nan 8.290 nan 0.000 0.533 86 V N -2.604 117.358 119.914 0.081 0.000 2.809 86 V HA 0.485 4.614 4.120 0.016 0.000 0.256 86 V C 1.963 178.077 176.094 0.033 0.000 1.080 86 V CA 1.909 64.249 62.300 0.065 0.000 1.102 86 V CB -0.235 31.639 31.823 0.085 0.000 0.705 86 V HN 2.253 nan 8.190 nan 0.000 0.475 87 G N -0.155 108.669 108.800 0.041 0.000 2.155 87 G HA2 -0.170 3.800 3.960 0.016 0.000 0.130 87 G HA3 -0.170 3.800 3.960 0.016 0.000 0.130 87 G C 0.519 175.439 174.900 0.033 0.000 1.027 87 G CA 0.193 45.310 45.100 0.028 0.000 0.705 87 G HN 0.463 nan 8.290 nan 0.000 0.496 88 K N 0.586 121.017 120.400 0.051 0.000 2.026 88 K HA -0.026 4.303 4.320 0.016 0.000 0.208 88 K C 2.536 179.179 176.600 0.073 0.000 1.048 88 K CA 1.729 58.053 56.287 0.062 0.000 0.929 88 K CB -0.237 32.316 32.500 0.087 0.000 0.713 88 K HN 0.256 nan 8.250 nan 0.000 0.439 89 S N 0.511 116.258 115.700 0.079 0.000 2.402 89 S HA -0.089 4.390 4.470 0.016 0.000 0.229 89 S C 1.976 176.597 174.600 0.035 0.000 1.021 89 S CA 1.481 59.725 58.200 0.073 0.000 0.974 89 S CB -0.249 63.003 63.200 0.088 0.000 0.800 89 S HN 0.346 nan 8.310 nan 0.000 0.484 90 T N 2.794 117.371 114.554 0.038 0.000 2.777 90 T HA 0.051 4.410 4.350 0.016 0.000 0.266 90 T C 1.739 176.462 174.700 0.037 0.000 1.040 90 T CA 0.883 63.000 62.100 0.028 0.000 1.141 90 T CB -0.360 68.525 68.868 0.028 0.000 0.868 90 T HN 0.247 nan 8.240 nan 0.000 0.444 91 L N 0.769 122.029 121.223 0.060 0.000 2.056 91 L HA -0.044 4.306 4.340 0.016 0.000 0.207 91 L C 3.035 180.008 176.870 0.172 0.000 1.078 91 L CA 1.214 56.134 54.840 0.133 0.000 0.749 91 L CB -0.621 41.504 42.059 0.110 0.000 0.901 91 L HN 0.235 nan 8.230 nan 0.000 0.433 92 A N -0.245 122.611 122.820 0.059 0.000 1.972 92 A HA -0.186 4.143 4.320 0.016 0.000 0.219 92 A C 2.068 179.466 177.584 -0.309 0.000 1.169 92 A CA 1.665 53.636 52.037 -0.110 0.000 0.635 92 A CB -0.473 18.444 19.000 -0.137 0.000 0.810 92 A HN 0.438 nan 8.150 nan 0.000 0.446 93 N N -0.160 118.410 118.700 -0.217 0.000 2.250 93 N HA 0.003 4.752 4.740 0.016 0.000 0.181 93 N C 1.679 177.120 175.510 -0.115 0.000 1.017 93 N CA 1.061 53.982 53.050 -0.214 0.000 0.866 93 N CB -0.251 38.169 38.487 -0.111 0.000 0.985 93 N HN 0.535 nan 8.380 nan 0.000 0.429 94 I N 0.464 121.013 120.570 -0.034 0.000 2.163 94 I HA -0.295 3.885 4.170 0.016 0.000 0.243 94 I C 2.154 178.244 176.117 -0.045 0.000 1.085 94 I CA 1.087 62.387 61.300 -0.000 0.000 1.347 94 I CB -0.312 37.736 38.000 0.081 0.000 1.044 94 I HN 0.001 nan 8.210 nan 0.000 0.408 95 F N 1.547 121.344 119.950 -0.256 0.000 2.161 95 F HA -0.092 4.443 4.527 0.013 0.000 0.300 95 F C 1.634 177.233 175.800 -0.336 0.000 1.089 95 F CA 0.806 58.511 58.000 -0.490 0.000 1.282 95 F CB -0.253 38.154 39.000 -0.988 0.000 1.010 95 F HN -0.002 nan 8.300 nan 0.000 0.485 96 A N -0.921 121.734 122.820 -0.276 0.000 2.336 96 A HA 0.672 5.001 4.320 0.016 0.000 0.291 96 A C 1.098 178.577 177.584 -0.175 0.000 1.266 96 A CA 0.033 51.922 52.037 -0.246 0.000 0.891 96 A CB 0.141 19.068 19.000 -0.121 0.000 1.366 96 A HN 0.704 nan 8.150 nan 0.000 0.507 97 G N -2.607 106.133 108.800 -0.101 0.000 4.455 97 G HA2 0.175 4.144 3.960 0.016 0.000 0.182 97 G HA3 0.175 4.144 3.960 0.016 0.000 0.182 97 G C 0.691 175.566 174.900 -0.041 0.000 1.631 97 G CA 1.312 46.371 45.100 -0.068 0.000 0.878 97 G HN 1.653 nan 8.290 nan 0.000 0.295 98 V N 0.320 120.200 119.914 -0.058 0.000 4.566 98 V HA 0.644 4.773 4.120 0.016 0.000 0.178 98 V C 1.618 177.696 176.094 -0.027 0.000 1.015 98 V CA 2.629 64.906 62.300 -0.038 0.000 1.443 98 V CB 0.568 32.364 31.823 -0.045 0.000 2.066 98 V HN 2.493 nan 8.190 nan 0.000 0.437 105 D N 1.731 122.123 120.400 -0.014 0.000 2.372 105 D HA 0.319 4.968 4.640 0.016 0.000 0.243 105 D C 1.563 177.839 176.300 -0.041 0.000 1.121 105 D CA 0.413 54.396 54.000 -0.027 0.000 0.898 105 D CB 1.291 42.081 40.800 -0.015 0.000 1.202 105 D HN 0.589 nan 8.370 nan 0.000 0.428 106 C N 2.328 121.589 119.300 -0.066 0.000 2.456 106 C HA 0.127 4.597 4.460 0.016 0.000 0.279 106 C C 1.018 175.970 174.990 -0.063 0.000 1.427 106 C CA -0.427 58.552 59.018 -0.066 0.000 1.778 106 C CB -1.225 26.465 27.740 -0.082 0.000 1.842 106 C HN 0.625 nan 8.230 nan 0.000 0.531 107 E N 1.438 121.596 120.200 -0.071 0.000 2.194 107 E HA 0.409 4.768 4.350 0.016 0.000 0.284 107 E C -0.631 175.952 176.600 -0.028 0.000 1.035 107 E CA -0.345 56.022 56.400 -0.056 0.000 0.836 107 E CB 1.103 30.762 29.700 -0.067 0.000 1.070 107 E HN 0.376 nan 8.360 nan 0.000 0.401 108 V N 6.619 126.520 119.914 -0.022 0.000 2.446 108 V HA 0.033 4.162 4.120 0.016 0.000 0.276 108 V C 0.498 176.585 176.094 -0.012 0.000 1.030 108 V CA -0.139 62.152 62.300 -0.015 0.000 1.033 108 V CB 0.226 32.041 31.823 -0.013 0.000 0.993 108 V HN 0.648 nan 8.190 nan 0.000 0.477 109 L N 5.424 126.637 121.223 -0.017 0.000 2.410 109 L HA 0.369 4.718 4.340 0.016 0.000 0.273 109 L C 1.252 178.099 176.870 -0.038 0.000 1.144 109 L CA 0.351 55.174 54.840 -0.029 0.000 0.863 109 L CB 0.198 42.228 42.059 -0.049 0.000 1.140 109 L HN 0.800 nan 8.230 nan 0.000 0.463 110 G N 1.663 110.445 108.800 -0.031 0.000 2.531 110 G HA2 0.121 4.090 3.960 0.016 0.000 0.253 110 G HA3 0.121 4.090 3.960 0.016 0.000 0.253 110 G C 0.589 175.455 174.900 -0.056 0.000 1.439 110 G CA -0.195 44.891 45.100 -0.024 0.000 1.056 110 G HN 0.686 nan 8.290 nan 0.000 0.555 111 E N -0.314 119.868 120.200 -0.030 0.000 2.054 111 E HA -0.180 4.179 4.350 0.016 0.000 0.225 111 E C 0.442 176.990 176.600 -0.086 0.000 1.048 111 E CA 2.038 58.416 56.400 -0.036 0.000 0.899 111 E CB -0.001 29.695 29.700 -0.007 0.000 0.801 111 E HN 0.388 nan 8.360 nan 0.000 0.495 112 D N -0.071 120.276 120.400 -0.087 0.000 2.795 112 D HA 0.178 4.827 4.640 0.016 0.000 0.335 112 D C -1.100 175.048 176.300 -0.253 0.000 1.262 112 D CA 0.039 53.955 54.000 -0.140 0.000 0.885 112 D CB 0.891 41.706 40.800 0.026 0.000 1.047 112 D HN 0.041 nan 8.370 nan 0.000 0.500 113 T N 0.531 114.817 114.554 -0.446 0.000 2.841 113 T HA 0.450 4.809 4.350 0.016 0.000 0.283 113 T C -0.686 173.690 174.700 -0.540 0.000 1.000 113 T CA -0.411 61.508 62.100 -0.303 0.000 0.977 113 T CB 1.440 70.253 68.868 -0.093 0.000 0.979 113 T HN 0.003 nan 8.240 nan 0.000 0.446 114 Y N 0.670 121.029 120.300 0.098 0.000 2.536 114 Y HA 0.647 5.208 4.550 0.018 0.000 0.347 114 Y C 0.251 176.253 175.900 0.169 0.000 1.000 114 Y CA -1.052 57.125 58.100 0.128 0.000 1.051 114 Y CB 1.777 40.343 38.460 0.176 0.000 1.259 114 Y HN 0.421 nan 8.280 nan 0.000 0.468 115 E N 3.035 123.413 120.200 0.297 0.000 2.256 115 E HA 0.475 4.834 4.350 0.016 0.000 0.268 115 E C -1.677 175.002 176.600 0.132 0.000 0.877 115 E CA -0.822 55.713 56.400 0.225 0.000 0.757 115 E CB 2.311 32.088 29.700 0.127 0.000 1.183 115 E HN 0.848 nan 8.360 nan 0.000 0.418 116 R N 2.230 122.795 120.500 0.107 0.000 2.626 116 R HA 0.399 4.749 4.340 0.016 0.000 0.274 116 R C -1.360 174.931 176.300 -0.015 0.000 1.031 116 R CA -0.408 55.619 56.100 -0.122 0.000 0.898 116 R CB 1.905 31.816 30.300 -0.648 0.000 1.222 116 R HN 0.430 nan 8.270 nan 0.000 0.455 117 T N 4.293 118.824 114.554 -0.037 0.000 2.767 117 T HA 0.479 4.838 4.350 0.016 0.000 0.284 117 T C -0.983 173.706 174.700 -0.019 0.000 0.973 117 T CA -0.375 61.731 62.100 0.010 0.000 0.996 117 T CB 0.948 69.827 68.868 0.018 0.000 0.927 117 T HN 0.308 nan 8.240 nan 0.000 0.456 118 L N 3.383 124.621 121.223 0.026 0.000 2.381 118 L HA 0.617 4.967 4.340 0.016 0.000 0.268 118 L C -0.782 176.113 176.870 0.043 0.000 0.997 118 L CA -0.690 54.163 54.840 0.022 0.000 0.818 118 L CB 1.957 44.062 42.059 0.076 0.000 1.310 118 L HN 0.490 nan 8.230 nan 0.000 0.416 119 M N 4.505 124.122 119.600 0.028 0.000 2.063 119 M HA 0.443 4.932 4.480 0.016 0.000 0.348 119 M C -1.246 175.078 176.300 0.040 0.000 1.180 119 M CA -0.372 54.948 55.300 0.033 0.000 1.059 119 M CB 1.059 33.669 32.600 0.018 0.000 1.544 119 M HN 0.213 nan 8.290 nan 0.000 0.447 120 V N 3.877 123.821 119.914 0.050 0.000 2.483 120 V HA 0.308 4.437 4.120 0.016 0.000 0.297 120 V C -0.247 175.868 176.094 0.036 0.000 1.027 120 V CA -0.915 61.412 62.300 0.045 0.000 0.855 120 V CB 1.713 33.570 31.823 0.056 0.000 0.995 120 V HN 0.864 nan 8.190 nan 0.000 0.424 121 D N 3.851 124.266 120.400 0.025 0.000 2.686 121 D HA -0.187 4.462 4.640 0.016 0.000 0.235 121 D C 1.372 177.686 176.300 0.023 0.000 1.160 121 D CA 1.689 55.701 54.000 0.020 0.000 0.645 121 D CB -1.094 39.716 40.800 0.017 0.000 1.039 121 D HN 1.545 nan 8.370 nan 0.000 0.423 122 G N -0.189 108.624 108.800 0.022 0.000 2.187 122 G HA2 -0.358 3.611 3.960 0.016 0.000 0.261 122 G HA3 -0.358 3.611 3.960 0.016 0.000 0.261 122 G C 0.076 174.993 174.900 0.027 0.000 1.000 122 G CA 0.811 45.924 45.100 0.021 0.000 0.718 122 G HN 0.610 nan 8.290 nan 0.000 0.519 123 E N -0.079 120.143 120.200 0.037 0.000 2.256 123 E HA 0.522 4.882 4.350 0.016 0.000 0.268 123 E C -0.227 176.408 176.600 0.059 0.000 0.877 123 E CA -0.469 55.960 56.400 0.047 0.000 0.757 123 E CB 1.500 31.233 29.700 0.056 0.000 1.183 123 E HN 0.117 nan 8.360 nan 0.000 0.418 124 S N 1.874 117.608 115.700 0.056 0.000 2.549 124 S HA 0.467 4.947 4.470 0.016 0.000 0.283 124 S C -0.725 173.931 174.600 0.094 0.000 1.320 124 S CA -0.076 58.160 58.200 0.060 0.000 1.058 124 S CB 0.434 63.660 63.200 0.043 0.000 0.882 124 S HN 0.500 nan 8.310 nan 0.000 0.498 125 A N 4.191 127.078 122.820 0.112 0.000 2.381 125 A HA 0.603 4.932 4.320 0.016 0.000 0.299 125 A C -0.299 177.379 177.584 0.156 0.000 1.049 125 A CA -0.694 51.445 52.037 0.170 0.000 0.715 125 A CB 1.441 20.590 19.000 0.248 0.000 1.222 125 A HN 0.677 nan 8.150 nan 0.000 0.428 126 T N 4.079 118.720 114.554 0.146 0.000 2.738 126 T HA 0.437 4.796 4.350 0.016 0.000 0.298 126 T C -0.063 174.775 174.700 0.230 0.000 0.962 126 T CA -0.004 62.193 62.100 0.163 0.000 0.972 126 T CB -0.139 68.814 68.868 0.141 0.000 0.928 126 T HN 0.409 nan 8.240 nan 0.000 0.474 127 I N 4.635 125.369 120.570 0.274 0.000 2.354 127 I HA 0.369 4.549 4.170 0.016 0.000 0.292 127 I C 0.009 176.303 176.117 0.295 0.000 0.989 127 I CA -1.129 60.346 61.300 0.292 0.000 1.188 127 I CB 1.419 39.624 38.000 0.342 0.000 1.342 127 I HN 0.463 nan 8.210 nan 0.000 0.457 128 I N 6.952 127.671 120.570 0.247 0.000 2.297 128 I HA 0.280 4.460 4.170 0.016 0.000 0.291 128 I C 0.014 176.203 176.117 0.119 0.000 1.033 128 I CA -0.366 61.067 61.300 0.221 0.000 1.253 128 I CB 1.270 39.438 38.000 0.281 0.000 1.396 128 I HN 0.301 nan 8.210 nan 0.000 0.476 129 L N 7.456 128.749 121.223 0.118 0.000 2.275 129 L HA 0.472 4.821 4.340 0.016 0.000 0.288 129 L C -0.590 176.359 176.870 0.132 0.000 1.046 129 L CA -0.654 54.204 54.840 0.031 0.000 0.805 129 L CB 1.362 43.356 42.059 -0.108 0.000 1.193 129 L HN 0.407 nan 8.230 nan 0.000 0.426 130 L N 4.384 125.652 121.223 0.076 0.000 2.282 130 L HA 0.318 4.667 4.340 0.016 0.000 0.288 130 L C -0.515 176.440 176.870 0.141 0.000 1.033 130 L CA -0.367 54.536 54.840 0.105 0.000 0.807 130 L CB 1.573 43.679 42.059 0.078 0.000 1.209 130 L HN 0.510 nan 8.230 nan 0.000 0.423 131 D N 4.626 125.142 120.400 0.194 0.000 2.943 131 D HA 0.219 4.869 4.640 0.016 0.000 0.347 131 D C 0.472 176.886 176.300 0.189 0.000 1.305 131 D CA -0.285 53.843 54.000 0.214 0.000 0.870 131 D CB 0.536 41.511 40.800 0.292 0.000 1.081 131 D HN 0.480 nan 8.370 nan 0.000 0.492 132 M N -1.507 118.203 119.600 0.183 0.000 2.589 132 M HA 0.311 4.800 4.480 0.016 0.000 0.344 132 M C -0.414 175.985 176.300 0.166 0.000 1.168 132 M CA -0.715 54.664 55.300 0.131 0.000 0.956 132 M CB 0.338 32.979 32.600 0.068 0.000 1.370 132 M HN 0.086 nan 8.290 nan 0.000 0.518 133 W N 4.747 126.081 121.300 0.056 0.000 2.416 133 W HA 0.386 5.056 4.660 0.017 0.000 0.318 133 W C -0.875 175.699 176.519 0.091 0.000 1.150 133 W CA 0.109 57.496 57.345 0.071 0.000 1.392 133 W CB 0.615 30.089 29.460 0.023 0.000 1.311 133 W HN 0.512 nan 8.180 nan 0.000 0.436 134 E N 2.477 122.605 120.200 -0.120 0.000 2.299 134 E HA 0.357 4.717 4.350 0.016 0.000 0.260 134 E C 0.073 176.602 176.600 -0.117 0.000 0.944 134 E CA -0.801 55.566 56.400 -0.055 0.000 0.815 134 E CB 1.059 30.724 29.700 -0.059 0.000 1.252 134 E HN 0.123 nan 8.360 nan 0.000 0.418 135 N N 0.242 118.925 118.700 -0.028 0.000 2.368 135 N HA 0.071 4.820 4.740 0.016 0.000 0.178 135 N C -0.704 174.757 175.510 -0.082 0.000 1.021 135 N CA 0.596 53.643 53.050 -0.005 0.000 0.875 135 N CB -0.356 38.167 38.487 0.060 0.000 1.020 135 N HN 0.477 nan 8.380 nan 0.000 0.433 139 N N -0.705 117.890 118.700 -0.174 0.000 6.072 139 N HA -0.129 4.620 4.740 0.016 0.000 0.361 139 N C 0.893 176.249 175.510 -0.255 0.000 1.120 139 N CA 0.238 53.162 53.050 -0.211 0.000 1.169 139 N CB -0.355 38.057 38.487 -0.124 0.000 1.358 139 N HN 0.618 nan 8.380 nan 0.000 0.371 140 E N 0.349 120.429 120.200 -0.200 0.000 2.170 140 E HA -0.060 4.299 4.350 0.016 0.000 0.191 140 E C 1.712 178.159 176.600 -0.255 0.000 0.981 140 E CA 0.839 57.046 56.400 -0.322 0.000 0.830 140 E CB -0.285 29.291 29.700 -0.206 0.000 0.775 140 E HN 0.686 nan 8.360 nan 0.000 0.470 141 W N 1.228 122.477 121.300 -0.085 0.000 2.321 141 W HA -0.228 4.442 4.660 0.017 0.000 0.285 141 W C 1.276 177.823 176.519 0.047 0.000 1.213 141 W CA 0.246 57.584 57.345 -0.010 0.000 1.205 141 W CB -0.883 28.569 29.460 -0.013 0.000 1.134 141 W HN 0.127 nan 8.180 nan 0.000 0.549 142 L N 1.202 121.859 121.223 -0.943 0.000 2.131 142 L HA -0.199 4.150 4.340 0.016 0.000 0.210 142 L C 2.779 179.565 176.870 -0.140 0.000 1.092 142 L CA 2.081 56.439 54.840 -0.803 0.000 0.759 142 L CB -1.307 40.215 42.059 -0.896 0.000 0.903 142 L HN -0.087 nan 8.230 nan 0.000 0.435 143 H N -0.472 118.398 119.070 -0.333 0.000 2.293 143 H HA -0.123 4.443 4.556 0.016 0.000 0.300 143 H C 1.999 177.396 175.328 0.116 0.000 1.082 143 H CA 1.683 57.568 56.048 -0.271 0.000 1.308 143 H CB -0.295 29.231 29.762 -0.394 0.000 1.375 143 H HN 0.307 nan 8.280 nan 0.000 0.495 144 D N -0.760 119.788 120.400 0.245 0.000 2.144 144 D HA -0.149 4.500 4.640 0.016 0.000 0.199 144 D C 2.151 178.607 176.300 0.260 0.000 0.984 144 D CA 1.226 55.367 54.000 0.236 0.000 0.834 144 D CB -0.314 40.614 40.800 0.213 0.000 0.955 144 D HN 0.494 nan 8.370 nan 0.000 0.465 145 H N 0.359 119.552 119.070 0.204 0.000 2.290 145 H HA -0.112 4.453 4.556 0.016 0.000 0.298 145 H C 2.190 177.643 175.328 0.209 0.000 1.087 145 H CA 2.054 58.232 56.048 0.216 0.000 1.291 145 H CB -0.478 29.418 29.762 0.223 0.000 1.369 145 H HN 0.045 nan 8.280 nan 0.000 0.492 146 C N 0.535 119.947 119.300 0.186 0.000 2.413 146 C HA -0.155 4.315 4.460 0.016 0.000 0.277 146 C C 2.732 177.897 174.990 0.291 0.000 1.265 146 C CA 1.228 60.381 59.018 0.225 0.000 1.752 146 C CB -0.870 27.167 27.740 0.494 0.000 1.998 146 C HN 0.656 nan 8.230 nan 0.000 0.489 147 M N 0.286 120.054 119.600 0.279 0.000 2.492 147 M HA -0.081 4.408 4.480 0.016 0.000 0.262 147 M C 2.161 178.547 176.300 0.145 0.000 1.090 147 M CA 1.215 56.618 55.300 0.172 0.000 1.110 147 M CB -1.024 31.637 32.600 0.102 0.000 1.407 147 M HN 0.677 nan 8.290 nan 0.000 0.470 148 Q N -0.418 119.456 119.800 0.123 0.000 2.396 148 Q HA 0.014 4.364 4.340 0.016 0.000 0.220 148 Q C 1.637 177.676 176.000 0.065 0.000 0.900 148 Q CA 0.544 56.398 55.803 0.086 0.000 0.925 148 Q CB 0.403 29.191 28.738 0.083 0.000 1.065 148 Q HN 0.237 nan 8.270 nan 0.000 0.535 149 V N 0.441 120.352 119.914 -0.004 0.000 3.354 149 V HA 0.317 4.446 4.120 0.016 0.000 0.258 149 V C 0.811 176.889 176.094 -0.026 0.000 1.159 149 V CA 0.832 63.098 62.300 -0.056 0.000 1.125 149 V CB 0.337 32.001 31.823 -0.265 0.000 0.774 149 V HN 0.389 nan 8.190 nan 0.000 0.464 150 G N -0.274 108.510 108.800 -0.028 0.000 2.415 150 G HA2 0.246 4.216 3.960 0.016 0.000 0.269 150 G HA3 0.246 4.216 3.960 0.016 0.000 0.269 150 G C 0.135 174.980 174.900 -0.091 0.000 1.209 150 G CA -0.024 44.924 45.100 -0.254 0.000 0.835 150 G HN 0.327 nan 8.290 nan 0.000 0.534 151 D N 0.545 120.868 120.400 -0.129 0.000 2.249 151 D HA 0.186 4.836 4.640 0.016 0.000 0.205 151 D C 1.192 177.472 176.300 -0.033 0.000 0.962 151 D CA 1.258 55.234 54.000 -0.039 0.000 0.860 151 D CB 0.554 41.335 40.800 -0.032 0.000 0.955 151 D HN 0.530 nan 8.370 nan 0.000 0.505 152 A N -0.312 122.404 122.820 -0.173 0.000 2.594 152 A HA 0.591 4.920 4.320 0.016 0.000 0.295 152 A C -1.893 175.499 177.584 -0.320 0.000 1.071 152 A CA -0.660 51.315 52.037 -0.104 0.000 0.685 152 A CB 1.224 20.152 19.000 -0.120 0.000 1.285 152 A HN -0.032 nan 8.150 nan 0.000 0.405 153 Y N -0.007 120.232 120.300 -0.101 0.000 2.462 153 Y HA 0.613 5.172 4.550 0.014 0.000 0.346 153 Y C -0.309 175.515 175.900 -0.126 0.000 0.976 153 Y CA -0.674 57.354 58.100 -0.120 0.000 1.044 153 Y CB 2.228 40.599 38.460 -0.148 0.000 1.230 153 Y HN 0.541 nan 8.280 nan 0.000 0.455 154 L N 5.230 126.438 121.223 -0.024 0.000 2.295 154 L HA 0.513 4.862 4.340 0.016 0.000 0.281 154 L C -0.821 176.016 176.870 -0.055 0.000 1.018 154 L CA -0.356 54.439 54.840 -0.075 0.000 0.841 154 L CB 0.770 42.739 42.059 -0.151 0.000 1.218 154 L HN 0.536 nan 8.230 nan 0.000 0.424 155 I N 4.369 124.922 120.570 -0.028 0.000 2.291 155 I HA 0.269 4.449 4.170 0.016 0.000 0.290 155 I C -0.200 175.942 176.117 0.041 0.000 1.050 155 I CA -0.575 60.705 61.300 -0.035 0.000 1.245 155 I CB 1.404 39.380 38.000 -0.040 0.000 1.405 155 I HN 0.233 nan 8.210 nan 0.000 0.478 156 V N 7.468 127.390 119.914 0.013 0.000 2.435 156 V HA 0.419 4.548 4.120 0.016 0.000 0.290 156 V C -0.407 175.778 176.094 0.152 0.000 1.030 156 V CA -0.607 61.711 62.300 0.030 0.000 0.881 156 V CB 1.165 32.971 31.823 -0.029 0.000 0.983 156 V HN 0.630 nan 8.190 nan 0.000 0.445 157 Y N 1.636 121.981 120.300 0.075 0.000 2.662 157 Y HA 0.829 5.390 4.550 0.018 0.000 0.335 157 Y C -0.076 175.882 175.900 0.098 0.000 1.066 157 Y CA -1.263 56.905 58.100 0.114 0.000 1.116 157 Y CB 1.793 40.379 38.460 0.210 0.000 1.308 157 Y HN 0.457 nan 8.280 nan 0.000 0.502 158 S N 1.041 116.868 115.700 0.212 0.000 2.437 158 S HA 0.326 4.806 4.470 0.016 0.000 0.305 158 S C 0.777 175.503 174.600 0.209 0.000 1.109 158 S CA -0.650 57.598 58.200 0.081 0.000 1.099 158 S CB 0.162 63.420 63.200 0.097 0.000 1.004 158 S HN 0.841 nan 8.310 nan 0.000 0.475 159 I N 3.252 123.855 120.570 0.055 0.000 2.567 159 I HA 0.008 4.188 4.170 0.016 0.000 0.257 159 I C 1.805 177.976 176.117 0.091 0.000 1.184 159 I CA 1.607 62.983 61.300 0.127 0.000 1.451 159 I CB -0.850 37.175 38.000 0.041 0.000 1.089 159 I HN 0.690 nan 8.210 nan 0.000 0.441 160 T N -2.307 112.290 114.554 0.070 0.000 3.272 160 T HA 0.138 4.498 4.350 0.016 0.000 0.250 160 T C 0.170 174.913 174.700 0.071 0.000 1.082 160 T CA -0.149 61.983 62.100 0.053 0.000 0.968 160 T CB -0.581 68.309 68.868 0.036 0.000 1.015 160 T HN 0.459 nan 8.240 nan 0.000 0.563 161 D N 0.171 120.639 120.400 0.112 0.000 2.351 161 D HA 0.267 4.916 4.640 0.016 0.000 0.235 161 D C 1.006 177.398 176.300 0.154 0.000 1.331 161 D CA -0.609 53.464 54.000 0.121 0.000 0.959 161 D CB 0.950 41.827 40.800 0.128 0.000 1.432 161 D HN -0.201 nan 8.370 nan 0.000 0.544 162 R N 1.834 122.399 120.500 0.108 0.000 2.112 162 R HA -0.170 4.179 4.340 0.016 0.000 0.242 162 R C 1.699 178.096 176.300 0.163 0.000 1.137 162 R CA 1.713 57.886 56.100 0.122 0.000 0.944 162 R CB -0.599 29.749 30.300 0.079 0.000 0.857 162 R HN 0.513 nan 8.270 nan 0.000 0.435 163 A N 0.640 123.531 122.820 0.119 0.000 1.933 163 A HA -0.181 4.148 4.320 0.016 0.000 0.218 163 A C 2.299 179.950 177.584 0.111 0.000 1.175 163 A CA 2.132 54.228 52.037 0.099 0.000 0.628 163 A CB -0.533 18.515 19.000 0.079 0.000 0.814 163 A HN 0.540 nan 8.150 nan 0.000 0.444 164 S N -1.337 114.454 115.700 0.153 0.000 2.406 164 S HA -0.127 4.352 4.470 0.016 0.000 0.228 164 S C 1.805 176.518 174.600 0.188 0.000 1.020 164 S CA 1.239 59.546 58.200 0.179 0.000 0.965 164 S CB -0.656 62.675 63.200 0.219 0.000 0.798 164 S HN 0.551 nan 8.310 nan 0.000 0.488 165 F N 2.837 122.771 119.950 -0.026 0.000 2.113 165 F HA 0.055 4.594 4.527 0.019 0.000 0.297 165 F C 2.218 177.900 175.800 -0.198 0.000 1.103 165 F CA 1.757 59.556 58.000 -0.335 0.000 1.248 165 F CB -0.492 38.220 39.000 -0.479 0.000 0.999 165 F HN 0.237 nan 8.300 nan 0.000 0.475 166 E N -0.039 120.073 120.200 -0.146 0.000 2.077 166 E HA -0.253 4.107 4.350 0.016 0.000 0.193 166 E C 2.030 178.547 176.600 -0.138 0.000 0.989 166 E CA 1.275 57.561 56.400 -0.190 0.000 0.800 166 E CB -0.245 29.435 29.700 -0.032 0.000 0.746 166 E HN 0.180 nan 8.360 nan 0.000 0.452 167 K N 1.340 121.709 120.400 -0.053 0.000 2.103 167 K HA -0.125 4.204 4.320 0.016 0.000 0.207 167 K C 1.881 178.444 176.600 -0.062 0.000 1.048 167 K CA 1.302 57.577 56.287 -0.020 0.000 0.930 167 K CB -0.339 32.189 32.500 0.045 0.000 0.716 167 K HN 0.125 nan 8.250 nan 0.000 0.444 168 A N -0.345 122.422 122.820 -0.089 0.000 1.933 168 A HA -0.133 4.196 4.320 0.016 0.000 0.218 168 A C 2.254 179.772 177.584 -0.110 0.000 1.175 168 A CA 2.087 54.072 52.037 -0.087 0.000 0.628 168 A CB -0.742 18.245 19.000 -0.021 0.000 0.814 168 A HN 0.336 nan 8.150 nan 0.000 0.444 169 S N -0.922 114.704 115.700 -0.124 0.000 2.383 169 S HA -0.150 4.329 4.470 0.016 0.000 0.227 169 S C 1.938 176.471 174.600 -0.111 0.000 1.026 169 S CA 1.357 59.575 58.200 0.030 0.000 0.981 169 S CB -0.215 62.999 63.200 0.025 0.000 0.818 169 S HN 0.723 nan 8.310 nan 0.000 0.472 170 E N 0.681 120.819 120.200 -0.103 0.000 2.077 170 E HA -0.097 4.262 4.350 0.016 0.000 0.193 170 E C 1.883 178.403 176.600 -0.132 0.000 0.989 170 E CA 0.841 57.187 56.400 -0.091 0.000 0.800 170 E CB -0.094 29.580 29.700 -0.044 0.000 0.746 170 E HN 0.418 nan 8.360 nan 0.000 0.452 171 L N 0.361 121.487 121.223 -0.163 0.000 2.141 171 L HA -0.129 4.221 4.340 0.016 0.000 0.209 171 L C 2.796 179.470 176.870 -0.326 0.000 1.094 171 L CA 0.608 55.309 54.840 -0.232 0.000 0.763 171 L CB -0.397 41.480 42.059 -0.303 0.000 0.908 171 L HN 0.066 nan 8.230 nan 0.000 0.437 172 R N 1.008 121.268 120.500 -0.400 0.000 2.073 172 R HA -0.131 4.219 4.340 0.016 0.000 0.234 172 R C 2.215 178.215 176.300 -0.500 0.000 1.134 172 R CA 1.685 57.437 56.100 -0.580 0.000 0.952 172 R CB -0.545 29.100 30.300 -1.092 0.000 0.850 172 R HN 0.301 nan 8.270 nan 0.000 0.433 173 I N 0.955 121.277 120.570 -0.414 0.000 2.118 173 I HA -0.348 3.832 4.170 0.016 0.000 0.241 173 I C 2.840 178.840 176.117 -0.194 0.000 1.070 173 I CA 1.635 62.779 61.300 -0.259 0.000 1.327 173 I CB -0.350 37.553 38.000 -0.162 0.000 1.034 173 I HN 0.325 nan 8.210 nan 0.000 0.405 174 Q N 0.310 120.008 119.800 -0.170 0.000 2.112 174 Q HA -0.279 4.070 4.340 0.016 0.000 0.206 174 Q C 2.285 178.191 176.000 -0.157 0.000 0.987 174 Q CA 1.958 57.690 55.803 -0.120 0.000 0.858 174 Q CB -0.161 28.531 28.738 -0.077 0.000 0.905 174 Q HN 0.424 nan 8.270 nan 0.000 0.420 175 L N 0.690 121.759 121.223 -0.257 0.000 2.093 175 L HA -0.149 4.200 4.340 0.016 0.000 0.208 175 L C 2.355 179.068 176.870 -0.262 0.000 1.085 175 L CA 1.768 56.409 54.840 -0.330 0.000 0.755 175 L CB -0.502 41.239 42.059 -0.531 0.000 0.904 175 L HN 0.113 nan 8.230 nan 0.000 0.435 176 R N -0.756 119.600 120.500 -0.241 0.000 2.105 176 R HA -0.139 4.210 4.340 0.016 0.000 0.239 176 R C 2.421 178.650 176.300 -0.120 0.000 1.135 176 R CA 1.437 57.429 56.100 -0.178 0.000 0.967 176 R CB -0.119 30.074 30.300 -0.178 0.000 0.861 176 R HN 0.374 nan 8.270 nan 0.000 0.442 177 R N -0.582 119.853 120.500 -0.108 0.000 2.090 177 R HA -0.001 4.348 4.340 0.016 0.000 0.228 177 R C 2.107 178.376 176.300 -0.051 0.000 1.110 177 R CA 1.076 57.136 56.100 -0.067 0.000 0.973 177 R CB -0.103 30.164 30.300 -0.054 0.000 0.869 177 R HN 0.213 nan 8.270 nan 0.000 0.440 178 A N 0.811 123.593 122.820 -0.063 0.000 2.119 178 A HA -0.039 4.290 4.320 0.016 0.000 0.217 178 A C 1.029 178.592 177.584 -0.036 0.000 1.153 178 A CA 0.890 52.904 52.037 -0.037 0.000 0.692 178 A CB 0.202 19.179 19.000 -0.037 0.000 0.799 178 A HN 0.070 nan 8.150 nan 0.000 0.458 179 R N -0.488 119.976 120.500 -0.061 0.000 2.718 179 R HA 0.181 4.530 4.340 0.016 0.000 0.307 179 R C 0.119 176.393 176.300 -0.044 0.000 1.244 179 R CA -0.300 55.773 56.100 -0.046 0.000 1.348 179 R CB 0.078 30.340 30.300 -0.064 0.000 1.304 179 R HN 0.465 nan 8.270 nan 0.000 0.663 180 Q N 0.336 120.116 119.800 -0.033 0.000 2.096 180 Q HA -0.128 4.221 4.340 0.016 0.000 0.208 180 Q C 1.043 177.028 176.000 -0.024 0.000 0.993 180 Q CA 2.443 58.228 55.803 -0.031 0.000 0.862 180 Q CB 0.057 28.783 28.738 -0.020 0.000 0.915 180 Q HN 0.395 nan 8.270 nan 0.000 0.416 181 T N -2.084 112.462 114.554 -0.014 0.000 3.176 181 T HA 0.276 4.635 4.350 0.016 0.000 0.263 181 T C 0.007 174.704 174.700 -0.005 0.000 1.021 181 T CA -0.259 61.836 62.100 -0.008 0.000 0.905 181 T CB 0.180 69.047 68.868 -0.002 0.000 1.057 181 T HN 0.102 nan 8.240 nan 0.000 0.558 182 E N 2.769 122.964 120.200 -0.008 0.000 2.179 182 E HA 0.320 4.679 4.350 0.016 0.000 0.275 182 E C -0.969 175.625 176.600 -0.010 0.000 0.945 182 E CA -1.001 55.398 56.400 -0.002 0.000 0.792 182 E CB 1.023 30.728 29.700 0.008 0.000 1.125 182 E HN 0.336 nan 8.360 nan 0.000 0.397 183 D N 3.937 124.336 120.400 -0.003 0.000 2.422 183 D HA 0.075 4.725 4.640 0.016 0.000 0.227 183 D C -0.235 176.065 176.300 -0.001 0.000 1.190 183 D CA -0.391 53.604 54.000 -0.008 0.000 0.905 183 D CB 0.374 41.171 40.800 -0.005 0.000 1.034 183 D HN 0.217 nan 8.370 nan 0.000 0.507 184 I N 2.913 123.479 120.570 -0.007 0.000 2.352 184 I HA 0.198 4.377 4.170 0.016 0.000 0.290 184 I C -2.127 173.999 176.117 0.016 0.000 1.036 184 I CA -2.269 59.044 61.300 0.022 0.000 1.336 184 I CB 0.358 38.371 38.000 0.023 0.000 1.407 184 I HN 0.093 nan 8.210 nan 0.000 0.497 185 P HA 0.337 nan 4.420 nan 0.000 0.267 185 P C -0.494 176.823 177.300 0.028 0.000 1.205 185 P CA 0.180 63.279 63.100 -0.001 0.000 0.765 185 P CB 0.663 32.337 31.700 -0.044 0.000 0.828 186 I N 3.584 124.166 120.570 0.019 0.000 2.582 186 I HA 0.416 4.595 4.170 0.016 0.000 0.292 186 I C -0.275 175.856 176.117 0.024 0.000 1.066 186 I CA -0.760 60.559 61.300 0.031 0.000 1.053 186 I CB 2.033 40.038 38.000 0.009 0.000 1.241 186 I HN 0.117 nan 8.210 nan 0.000 0.421 187 I N 6.003 126.577 120.570 0.006 0.000 2.406 187 I HA 0.320 4.499 4.170 0.016 0.000 0.290 187 I C -0.817 175.325 176.117 0.042 0.000 0.999 187 I CA -0.827 60.476 61.300 0.005 0.000 1.124 187 I CB 2.065 40.019 38.000 -0.077 0.000 1.289 187 I HN 0.299 nan 8.210 nan 0.000 0.441 188 L N 8.455 129.764 121.223 0.144 0.000 2.276 188 L HA 0.471 4.820 4.340 0.016 0.000 0.286 188 L C -0.689 176.284 176.870 0.172 0.000 1.061 188 L CA -0.032 54.959 54.840 0.252 0.000 0.807 188 L CB 1.188 43.509 42.059 0.437 0.000 1.177 188 L HN 0.326 nan 8.230 nan 0.000 0.429 189 V N 4.940 124.896 119.914 0.070 0.000 2.378 189 V HA 0.531 4.661 4.120 0.016 0.000 0.288 189 V C 0.660 176.526 176.094 -0.381 0.000 1.016 189 V CA -0.474 61.720 62.300 -0.177 0.000 0.840 189 V CB 1.222 32.924 31.823 -0.202 0.000 0.994 189 V HN 0.901 nan 8.190 nan 0.000 0.431 190 G N 3.871 112.337 108.800 -0.558 0.000 2.457 190 G HA2 0.220 4.190 3.960 0.016 0.000 0.316 190 G HA3 0.220 4.190 3.960 0.016 0.000 0.316 190 G C -0.134 174.462 174.900 -0.507 0.000 1.030 190 G CA -0.294 44.227 45.100 -0.965 0.000 1.073 190 G HN 0.662 nan 8.290 nan 0.000 0.430 191 N N 1.748 120.189 118.700 -0.432 0.000 2.458 191 N HA 0.216 4.966 4.740 0.016 0.000 0.271 191 N C 0.068 175.496 175.510 -0.136 0.000 1.210 191 N CA -0.493 52.428 53.050 -0.216 0.000 0.978 191 N CB 0.459 38.857 38.487 -0.149 0.000 1.206 191 N HN 0.440 nan 8.380 nan 0.000 0.536 192 K N -0.299 120.056 120.400 -0.076 0.000 3.218 192 K HA -0.121 4.209 4.320 0.016 0.000 0.276 192 K C 0.857 177.434 176.600 -0.038 0.000 1.173 192 K CA 0.631 56.894 56.287 -0.041 0.000 0.812 192 K CB -2.046 30.440 32.500 -0.023 0.000 1.275 192 K HN 0.709 nan 8.250 nan 0.000 0.504 193 S N 0.114 115.789 115.700 -0.043 0.000 2.474 193 S HA -0.158 4.321 4.470 0.016 0.000 0.235 193 S C 1.503 176.076 174.600 -0.046 0.000 0.997 193 S CA 1.194 59.372 58.200 -0.037 0.000 0.949 193 S CB -0.145 63.040 63.200 -0.024 0.000 0.766 193 S HN 0.516 nan 8.310 nan 0.000 0.517 194 D N 1.228 121.599 120.400 -0.048 0.000 2.219 194 D HA -0.104 4.545 4.640 0.016 0.000 0.205 194 D C 0.642 176.920 176.300 -0.037 0.000 0.970 194 D CA 0.424 54.391 54.000 -0.055 0.000 0.851 194 D CB -0.351 40.422 40.800 -0.046 0.000 0.943 194 D HN 0.326 nan 8.370 nan 0.000 0.488 195 L N 2.195 123.404 121.223 -0.024 0.000 2.544 195 L HA 0.024 4.373 4.340 0.016 0.000 0.240 195 L C 1.523 178.384 176.870 -0.015 0.000 1.421 195 L CA -0.142 54.689 54.840 -0.015 0.000 1.206 195 L CB -0.446 41.609 42.059 -0.006 0.000 1.463 195 L HN -0.109 nan 8.230 nan 0.000 0.437 196 V N 0.784 120.685 119.914 -0.021 0.000 2.332 196 V HA -0.314 3.815 4.120 0.016 0.000 0.248 196 V C 2.245 178.331 176.094 -0.013 0.000 1.055 196 V CA 1.762 64.050 62.300 -0.020 0.000 1.038 196 V CB -0.486 31.322 31.823 -0.026 0.000 0.651 196 V HN 0.619 nan 8.190 nan 0.000 0.450 197 R N -0.600 119.893 120.500 -0.011 0.000 2.280 197 R HA -0.011 4.338 4.340 0.016 0.000 0.207 197 R C 1.776 178.073 176.300 -0.004 0.000 1.043 197 R CA 1.130 57.226 56.100 -0.008 0.000 1.006 197 R CB -0.830 29.466 30.300 -0.007 0.000 0.885 197 R HN 0.497 nan 8.270 nan 0.000 0.467 198 C N 0.205 119.504 119.300 -0.002 0.000 2.906 198 C HA 0.234 4.704 4.460 0.016 0.000 0.274 198 C C 0.936 175.929 174.990 0.005 0.000 1.257 198 C CA -1.003 58.017 59.018 0.004 0.000 1.695 198 C CB -1.062 26.683 27.740 0.008 0.000 1.958 198 C HN 0.391 nan 8.230 nan 0.000 0.619 199 R N 2.249 122.750 120.500 0.001 0.000 2.494 199 R HA -0.070 4.280 4.340 0.016 0.000 0.291 199 R C 0.579 176.876 176.300 -0.006 0.000 0.953 199 R CA 1.089 57.189 56.100 0.001 0.000 1.098 199 R CB 0.228 30.525 30.300 -0.005 0.000 0.911 199 R HN 0.543 nan 8.270 nan 0.000 0.407 200 E N 2.434 122.631 120.200 -0.005 0.000 2.434 200 E HA 0.087 4.447 4.350 0.016 0.000 0.207 200 E C -0.601 175.955 176.600 -0.072 0.000 0.929 200 E CA 0.069 56.456 56.400 -0.021 0.000 1.001 200 E CB 1.059 30.761 29.700 0.003 0.000 1.016 200 E HN 0.332 nan 8.360 nan 0.000 0.502 201 V N 2.214 122.073 119.914 -0.092 0.000 2.448 201 V HA 0.191 4.320 4.120 0.016 0.000 0.295 201 V C 0.108 176.114 176.094 -0.147 0.000 1.025 201 V CA -0.862 61.295 62.300 -0.238 0.000 0.859 201 V CB 1.565 33.131 31.823 -0.428 0.000 0.988 201 V HN 0.161 nan 8.190 nan 0.000 0.431 202 S N 3.870 119.467 115.700 -0.172 0.000 2.614 202 S HA 0.328 4.807 4.470 0.016 0.000 0.265 202 S C 1.181 175.745 174.600 -0.059 0.000 1.303 202 S CA -0.429 57.716 58.200 -0.091 0.000 1.000 202 S CB 1.553 64.700 63.200 -0.088 0.000 0.935 202 S HN 0.377 nan 8.310 nan 0.000 0.551 203 V N 2.103 122.025 119.914 0.014 0.000 2.287 203 V HA -0.179 3.950 4.120 0.016 0.000 0.248 203 V C 2.839 178.887 176.094 -0.077 0.000 1.053 203 V CA 2.481 64.832 62.300 0.085 0.000 1.027 203 V CB -1.496 30.399 31.823 0.120 0.000 0.646 203 V HN 0.973 nan 8.190 nan 0.000 0.447 204 S N -0.826 114.820 115.700 -0.090 0.000 2.383 204 S HA -0.244 4.235 4.470 0.016 0.000 0.229 204 S C 1.950 176.434 174.600 -0.194 0.000 1.030 204 S CA 1.665 59.785 58.200 -0.132 0.000 1.002 204 S CB -0.294 62.854 63.200 -0.087 0.000 0.829 204 S HN 0.692 nan 8.310 nan 0.000 0.467 205 E N 0.325 120.404 120.200 -0.201 0.000 2.072 205 E HA -0.071 4.288 4.350 0.016 0.000 0.191 205 E C 2.380 178.857 176.600 -0.206 0.000 0.985 205 E CA 0.820 57.097 56.400 -0.204 0.000 0.801 205 E CB -0.363 29.138 29.700 -0.331 0.000 0.750 205 E HN 0.553 nan 8.360 nan 0.000 0.452 206 G N 1.160 109.750 108.800 -0.351 0.000 2.433 206 G HA2 -0.279 3.690 3.960 0.016 0.000 0.216 206 G HA3 -0.279 3.690 3.960 0.016 0.000 0.216 206 G C 1.526 175.774 174.900 -1.086 0.000 1.186 206 G CA 0.573 45.343 45.100 -0.549 0.000 0.779 206 G HN 0.096 nan 8.290 nan 0.000 0.543 207 R N 0.497 120.290 120.500 -1.177 0.000 2.083 207 R HA -0.057 4.292 4.340 0.016 0.000 0.237 207 R C 3.052 179.141 176.300 -0.352 0.000 1.137 207 R CA 1.330 57.022 56.100 -0.680 0.000 0.951 207 R CB -0.485 29.607 30.300 -0.347 0.000 0.851 207 R HN 0.350 nan 8.270 nan 0.000 0.434 208 A N 0.455 123.109 122.820 -0.278 0.000 1.940 208 A HA -0.246 4.083 4.320 0.016 0.000 0.219 208 A C 2.419 179.849 177.584 -0.257 0.000 1.176 208 A CA 1.706 53.621 52.037 -0.203 0.000 0.631 208 A CB -1.051 17.858 19.000 -0.151 0.000 0.814 208 A HN 0.599 nan 8.150 nan 0.000 0.446 209 C N -0.836 118.282 119.300 -0.302 0.000 2.446 209 C HA 0.149 4.618 4.460 0.016 0.000 0.277 209 C C 3.157 177.781 174.990 -0.611 0.000 1.275 209 C CA 1.140 59.843 59.018 -0.525 0.000 1.727 209 C CB -1.321 26.163 27.740 -0.427 0.000 2.010 209 C HN 0.683 nan 8.230 nan 0.000 0.486 210 A N 0.029 122.672 122.820 -0.294 0.000 1.933 210 A HA -0.060 4.270 4.320 0.016 0.000 0.218 210 A C 2.310 179.853 177.584 -0.068 0.000 1.175 210 A CA 2.235 54.225 52.037 -0.079 0.000 0.628 210 A CB -0.790 18.244 19.000 0.056 0.000 0.814 210 A HN 0.485 nan 8.150 nan 0.000 0.444 211 V N -0.469 119.372 119.914 -0.122 0.000 2.295 211 V HA -0.225 3.904 4.120 0.016 0.000 0.246 211 V C 2.562 178.605 176.094 -0.085 0.000 1.049 211 V CA 1.948 64.199 62.300 -0.082 0.000 1.024 211 V CB -0.797 30.973 31.823 -0.089 0.000 0.648 211 V HN 0.372 nan 8.190 nan 0.000 0.447 212 V N -0.590 119.216 119.914 -0.179 0.000 2.332 212 V HA -0.262 3.868 4.120 0.016 0.000 0.248 212 V C 2.092 178.204 176.094 0.031 0.000 1.055 212 V CA 2.209 64.423 62.300 -0.143 0.000 1.038 212 V CB -0.708 30.949 31.823 -0.277 0.000 0.651 212 V HN 0.522 nan 8.190 nan 0.000 0.450 213 F N -0.610 119.310 119.950 -0.050 0.000 2.661 213 F HA 0.039 4.575 4.527 0.016 0.000 0.298 213 F C 1.408 177.186 175.800 -0.037 0.000 1.137 213 F CA 0.529 58.498 58.000 -0.051 0.000 1.454 213 F CB -0.011 38.954 39.000 -0.057 0.000 1.103 213 F HN 0.252 nan 8.300 nan 0.000 0.577 214 D N 0.336 120.822 120.400 0.144 0.000 2.772 214 D HA -0.212 4.437 4.640 0.016 0.000 0.233 214 D C -0.133 176.216 176.300 0.082 0.000 1.143 214 D CA 0.627 54.674 54.000 0.079 0.000 0.700 214 D CB -1.117 39.714 40.800 0.052 0.000 1.076 214 D HN 0.351 nan 8.370 nan 0.000 0.430 215 C N -1.871 117.497 119.300 0.114 0.000 3.017 215 C HA 0.866 5.336 4.460 0.016 0.000 0.380 215 C C 0.226 175.277 174.990 0.101 0.000 1.583 215 C CA -1.167 57.911 59.018 0.099 0.000 1.616 215 C CB 1.629 29.444 27.740 0.124 0.000 2.145 215 C HN 0.100 nan 8.230 nan 0.000 0.466 216 K N 0.154 120.611 120.400 0.095 0.000 2.090 216 K HA 0.649 4.978 4.320 0.016 0.000 0.249 216 K C -1.246 175.472 176.600 0.197 0.000 0.995 216 K CA -0.084 56.267 56.287 0.107 0.000 0.914 216 K CB 1.072 33.597 32.500 0.042 0.000 1.057 216 K HN 0.777 nan 8.250 nan 0.000 0.462 217 F N 1.079 121.038 119.950 0.015 0.000 2.556 217 F HA 0.615 5.149 4.527 0.012 0.000 0.314 217 F C -1.150 174.649 175.800 -0.001 0.000 1.106 217 F CA -1.134 56.884 58.000 0.029 0.000 0.911 217 F CB 1.155 40.183 39.000 0.047 0.000 1.190 217 F HN 0.440 nan 8.300 nan 0.000 0.448 218 I N 3.899 123.930 120.570 -0.897 0.000 2.827 218 I HA 0.346 4.525 4.170 0.016 0.000 0.298 218 I C -1.563 173.971 176.117 -0.972 0.000 1.235 218 I CA -0.437 60.371 61.300 -0.820 0.000 1.021 218 I CB 2.295 40.058 38.000 -0.395 0.000 1.259 218 I HN 0.624 nan 8.210 nan 0.000 0.427 219 E N 3.952 123.765 120.200 -0.646 0.000 2.166 219 E HA 0.457 4.817 4.350 0.016 0.000 0.275 219 E C -1.063 175.405 176.600 -0.220 0.000 0.941 219 E CA -0.550 55.621 56.400 -0.381 0.000 0.784 219 E CB 1.975 31.556 29.700 -0.199 0.000 1.115 219 E HN 0.620 nan 8.360 nan 0.000 0.399 220 T N -0.892 113.552 114.554 -0.184 0.000 2.930 220 T HA 0.497 4.856 4.350 0.016 0.000 0.290 220 T C -0.295 174.387 174.700 -0.031 0.000 1.052 220 T CA -0.933 61.107 62.100 -0.100 0.000 1.017 220 T CB 1.778 70.561 68.868 -0.140 0.000 1.137 220 T HN 0.209 nan 8.240 nan 0.000 0.511 221 S N -0.094 115.629 115.700 0.038 0.000 2.718 221 S HA 0.575 5.054 4.470 0.016 0.000 0.294 221 S C 1.125 175.742 174.600 0.029 0.000 1.157 221 S CA -0.268 57.947 58.200 0.026 0.000 1.121 221 S CB 0.263 63.484 63.200 0.036 0.000 1.015 221 S HN 1.050 nan 8.310 nan 0.000 0.479 222 A N 4.705 127.530 122.820 0.007 0.000 2.015 222 A HA 0.244 4.573 4.320 0.016 0.000 0.219 222 A C 2.290 179.889 177.584 0.025 0.000 1.163 222 A CA 1.527 53.577 52.037 0.021 0.000 0.646 222 A CB -0.989 18.020 19.000 0.016 0.000 0.806 222 A HN 1.190 nan 8.150 nan 0.000 0.448 223 A N -0.031 122.799 122.820 0.017 0.000 1.883 223 A HA -0.067 4.263 4.320 0.016 0.000 0.217 223 A C 2.031 179.627 177.584 0.019 0.000 1.186 223 A CA 2.269 54.315 52.037 0.015 0.000 0.624 223 A CB -1.011 17.993 19.000 0.008 0.000 0.822 223 A HN 1.227 nan 8.150 nan 0.000 0.444 224 V N -3.975 115.955 119.914 0.026 0.000 3.542 224 V HA 0.237 4.366 4.120 0.016 0.000 0.296 224 V C 0.362 176.492 176.094 0.059 0.000 1.364 224 V CA 0.552 62.872 62.300 0.034 0.000 1.118 224 V CB -0.958 30.877 31.823 0.019 0.000 0.972 224 V HN 0.602 nan 8.190 nan 0.000 0.430 225 Q N 0.417 120.252 119.800 0.059 0.000 2.468 225 Q HA -0.258 4.091 4.340 0.016 0.000 0.289 225 Q C 0.135 176.182 176.000 0.077 0.000 1.299 225 Q CA 1.089 56.928 55.803 0.060 0.000 0.838 225 Q CB -2.037 26.729 28.738 0.046 0.000 1.195 225 Q HN 0.949 nan 8.270 nan 0.000 0.456 226 H N 0.979 120.040 119.070 -0.016 0.000 2.604 226 H HA 0.108 4.660 4.556 -0.007 0.000 0.306 226 H C 0.775 176.077 175.328 -0.043 0.000 1.075 226 H CA 0.173 56.205 56.048 -0.026 0.000 1.357 226 H CB 0.601 30.344 29.762 -0.032 0.000 1.426 226 H HN 0.284 nan 8.280 nan 0.000 0.470 227 N N 3.179 121.619 118.700 -0.434 0.000 2.828 227 N HA -0.208 4.541 4.740 0.016 0.000 0.248 227 N C 1.297 176.711 175.510 -0.160 0.000 1.044 227 N CA 1.107 53.970 53.050 -0.311 0.000 0.851 227 N CB -1.373 36.919 38.487 -0.325 0.000 1.136 227 N HN 0.368 nan 8.380 nan 0.000 0.572 228 V N 0.432 120.302 119.914 -0.073 0.000 2.379 228 V HA -0.167 3.962 4.120 0.016 0.000 0.245 228 V C 2.447 178.617 176.094 0.125 0.000 1.044 228 V CA 2.096 64.406 62.300 0.016 0.000 1.036 228 V CB -0.309 31.582 31.823 0.113 0.000 0.664 228 V HN 0.396 nan 8.190 nan 0.000 0.453 229 K N 0.517 120.976 120.400 0.098 0.000 2.020 229 K HA -0.293 4.036 4.320 0.016 0.000 0.212 229 K C 2.107 178.753 176.600 0.078 0.000 1.050 229 K CA 2.316 58.672 56.287 0.115 0.000 0.929 229 K CB -0.138 32.387 32.500 0.041 0.000 0.714 229 K HN 0.444 nan 8.250 nan 0.000 0.443 230 E N 0.732 120.923 120.200 -0.015 0.000 2.153 230 E HA -0.183 4.177 4.350 0.016 0.000 0.194 230 E C 1.712 178.265 176.600 -0.078 0.000 0.988 230 E CA 0.927 57.297 56.400 -0.049 0.000 0.811 230 E CB -0.165 29.478 29.700 -0.094 0.000 0.746 230 E HN 0.273 nan 8.360 nan 0.000 0.466 231 L N -0.453 120.684 121.223 -0.142 0.000 2.005 231 L HA -0.092 4.258 4.340 0.016 0.000 0.207 231 L C 1.799 178.499 176.870 -0.284 0.000 1.072 231 L CA 1.771 56.438 54.840 -0.288 0.000 0.744 231 L CB -0.546 41.228 42.059 -0.475 0.000 0.895 231 L HN 0.095 nan 8.230 nan 0.000 0.433 232 F N 0.071 120.014 119.950 -0.012 0.000 2.206 232 F HA -0.093 4.444 4.527 0.017 0.000 0.298 232 F C 2.420 178.239 175.800 0.030 0.000 1.090 232 F CA 1.221 59.235 58.000 0.023 0.000 1.323 232 F CB -0.279 38.825 39.000 0.173 0.000 1.028 232 F HN 0.171 nan 8.300 nan 0.000 0.492 233 E N 0.139 120.447 120.200 0.181 0.000 2.077 233 E HA -0.157 4.203 4.350 0.016 0.000 0.193 233 E C 2.592 179.206 176.600 0.024 0.000 0.989 233 E CA 0.952 57.407 56.400 0.091 0.000 0.800 233 E CB -0.579 29.156 29.700 0.059 0.000 0.746 233 E HN 0.470 nan 8.360 nan 0.000 0.452 234 G N 1.470 110.260 108.800 -0.017 0.000 2.446 234 G HA2 -0.283 3.686 3.960 0.016 0.000 0.217 234 G HA3 -0.283 3.686 3.960 0.016 0.000 0.217 234 G C 1.597 176.458 174.900 -0.065 0.000 1.168 234 G CA 0.716 45.785 45.100 -0.053 0.000 0.771 234 G HN 0.162 nan 8.290 nan 0.000 0.551 235 I N 0.484 121.010 120.570 -0.073 0.000 2.315 235 I HA -0.064 4.115 4.170 0.016 0.000 0.248 235 I C 2.783 178.827 176.117 -0.122 0.000 1.117 235 I CA 0.666 61.910 61.300 -0.093 0.000 1.404 235 I CB -0.074 37.865 38.000 -0.102 0.000 1.071 235 I HN 0.051 nan 8.210 nan 0.000 0.419 236 V N 0.691 120.559 119.914 -0.076 0.000 2.295 236 V HA -0.308 3.821 4.120 0.016 0.000 0.246 236 V C 2.674 178.664 176.094 -0.173 0.000 1.049 236 V CA 2.267 64.485 62.300 -0.137 0.000 1.024 236 V CB -0.885 30.942 31.823 0.005 0.000 0.648 236 V HN 0.414 nan 8.190 nan 0.000 0.447 237 R N -0.480 119.967 120.500 -0.088 0.000 2.105 237 R HA -0.202 4.148 4.340 0.016 0.000 0.239 237 R C 2.434 178.676 176.300 -0.097 0.000 1.135 237 R CA 1.570 57.626 56.100 -0.073 0.000 0.967 237 R CB -0.122 30.154 30.300 -0.040 0.000 0.861 237 R HN 0.487 nan 8.270 nan 0.000 0.442 238 Q N -0.300 119.434 119.800 -0.111 0.000 2.123 238 Q HA -0.087 4.262 4.340 0.016 0.000 0.199 238 Q C 2.122 178.038 176.000 -0.140 0.000 0.966 238 Q CA 1.150 56.893 55.803 -0.100 0.000 0.845 238 Q CB -0.370 28.320 28.738 -0.079 0.000 0.907 238 Q HN 0.256 nan 8.270 nan 0.000 0.439 239 V N 1.007 120.775 119.914 -0.245 0.000 2.667 239 V HA -0.196 3.934 4.120 0.016 0.000 0.252 239 V C 2.122 178.026 176.094 -0.317 0.000 1.065 239 V CA 1.276 63.374 62.300 -0.336 0.000 1.083 239 V CB -0.156 31.327 31.823 -0.566 0.000 0.692 239 V HN 0.271 nan 8.190 nan 0.000 0.468 240 R N -0.369 119.954 120.500 -0.296 0.000 2.092 240 R HA -0.002 4.347 4.340 0.016 0.000 0.231 240 R C 2.048 178.320 176.300 -0.047 0.000 1.119 240 R CA 1.418 57.449 56.100 -0.116 0.000 0.970 240 R CB -0.310 29.949 30.300 -0.068 0.000 0.864 240 R HN 0.432 nan 8.270 nan 0.000 0.440 241 L N 1.443 122.631 121.223 -0.058 0.000 2.622 241 L HA -0.014 4.335 4.340 0.016 0.000 0.233 241 L C 1.074 177.931 176.870 -0.021 0.000 1.156 241 L CA 0.118 54.941 54.840 -0.029 0.000 0.866 241 L CB -0.376 41.666 42.059 -0.030 0.000 0.980 241 L HN 0.139 nan 8.230 nan 0.000 0.448 242 R N 1.675 122.157 120.500 -0.030 0.000 2.413 242 R HA 0.123 4.473 4.340 0.016 0.000 0.333 242 R C -0.017 176.287 176.300 0.007 0.000 1.074 242 R CA -0.271 55.821 56.100 -0.014 0.000 0.982 242 R CB 0.360 30.647 30.300 -0.022 0.000 0.981 242 R HN 0.215 nan 8.270 nan 0.000 0.452 243 R N 0.000 120.504 120.500 0.006 0.000 2.786 243 R HA 0.000 4.349 4.340 0.016 0.000 0.208 243 R CA 0.000 56.107 56.100 0.011 0.000 0.921 243 R CB 0.000 30.305 30.300 0.008 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535