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 2dpx_1_A DATA FIRST_RESID 90 DATA SEQUENCE SVYKVLLLGA PGVGKSALAR IFGGVEXXXX XXXXXHTYDR SIVVDGEEAS DATA SEQUENCE LMVYDIWXXX XXXXLPGHCM AMGDAYVIVY SVTDKGSFEK ASELRVQLRR DATA SEQUENCE ARXXXDVPII LVGNKSDLVR SREVSVDEGR ACAVVFDCKF IETSAALHHN DATA SEQUENCE VQALFEGVVR QIRLR 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 90 S HA 0.000 nan 4.470 nan 0.000 0.327 90 S C 0.000 174.226 174.600 -0.623 0.000 1.055 90 S CA 0.000 57.957 58.200 -0.405 0.000 1.107 90 S CB 0.000 62.924 63.200 -0.460 0.000 0.593 91 V N 3.630 123.155 119.914 -0.649 0.000 2.409 91 V HA 0.686 4.808 4.120 0.002 0.000 0.291 91 V C -1.204 174.624 176.094 -0.443 0.000 1.020 91 V CA -0.302 61.740 62.300 -0.429 0.000 0.848 91 V CB 0.415 32.137 31.823 -0.169 0.000 0.990 91 V HN 0.796 nan 8.190 nan 0.000 0.430 92 Y N 2.730 123.060 120.300 0.050 0.000 2.499 92 Y HA 0.565 5.117 4.550 0.003 0.000 0.347 92 Y C 0.287 176.223 175.900 0.060 0.000 0.987 92 Y CA -1.156 56.968 58.100 0.040 0.000 1.044 92 Y CB 2.250 40.727 38.460 0.029 0.000 1.245 92 Y HN 0.377 nan 8.280 nan 0.000 0.461 93 K N 2.511 123.042 120.400 0.218 0.000 2.185 93 K HA 0.645 4.966 4.320 0.002 0.000 0.269 93 K C -1.358 175.285 176.600 0.072 0.000 0.987 93 K CA -0.769 55.624 56.287 0.177 0.000 0.865 93 K CB 2.178 34.744 32.500 0.111 0.000 1.090 93 K HN 0.360 nan 8.250 nan 0.000 0.450 94 V N 4.189 124.171 119.914 0.113 0.000 2.531 94 V HA 0.302 4.423 4.120 0.002 0.000 0.301 94 V C -0.841 175.292 176.094 0.064 0.000 1.034 94 V CA -1.049 61.256 62.300 0.008 0.000 0.865 94 V CB 1.609 33.456 31.823 0.040 0.000 0.995 94 V HN 0.571 nan 8.190 nan 0.000 0.424 95 L N 6.088 127.270 121.223 -0.068 0.000 2.307 95 L HA 0.626 4.967 4.340 0.002 0.000 0.284 95 L C -0.668 176.251 176.870 0.082 0.000 1.023 95 L CA -0.013 54.864 54.840 0.061 0.000 0.810 95 L CB 1.297 43.381 42.059 0.041 0.000 1.231 95 L HN 0.562 nan 8.230 nan 0.000 0.423 96 L N 6.505 127.809 121.223 0.136 0.000 2.264 96 L HA 0.455 4.796 4.340 0.002 0.000 0.289 96 L C -0.570 176.327 176.870 0.045 0.000 1.044 96 L CA -0.288 54.607 54.840 0.091 0.000 0.807 96 L CB 0.902 43.039 42.059 0.130 0.000 1.192 96 L HN 0.553 nan 8.230 nan 0.000 0.425 97 L N 2.848 124.005 121.223 -0.112 0.000 2.330 97 L HA 0.971 5.312 4.340 0.002 0.000 0.271 97 L C 0.284 176.977 176.870 -0.294 0.000 1.013 97 L CA -0.678 53.880 54.840 -0.469 0.000 0.816 97 L CB 2.046 43.699 42.059 -0.676 0.000 1.287 97 L HN 0.743 nan 8.230 nan 0.000 0.435 98 G N 0.425 109.015 108.800 -0.351 0.000 2.350 98 G HA2 0.414 4.375 3.960 0.002 0.000 0.305 98 G HA3 0.414 4.375 3.960 0.002 0.000 0.305 98 G C -1.389 173.635 174.900 0.207 0.000 1.479 98 G CA -0.261 44.834 45.100 -0.009 0.000 0.949 98 G HN 0.797 nan 8.290 nan 0.000 0.651 99 A N 1.231 124.175 122.820 0.207 0.000 2.448 99 A HA 0.716 5.037 4.320 0.002 0.000 0.239 99 A C -1.450 176.257 177.584 0.206 0.000 1.080 99 A CA -0.421 51.752 52.037 0.227 0.000 0.779 99 A CB -0.246 18.861 19.000 0.178 0.000 1.026 99 A HN 0.664 nan 8.150 nan 0.000 0.499 100 P HA 0.244 nan 4.420 nan 0.000 0.271 100 P C 0.749 178.121 177.300 0.119 0.000 1.218 100 P CA 1.277 64.463 63.100 0.144 0.000 0.780 100 P CB 0.816 32.582 31.700 0.110 0.000 0.901 101 G N 1.389 110.253 108.800 0.106 0.000 2.179 101 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 101 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 101 G C 0.587 175.539 174.900 0.087 0.000 0.977 101 G CA 0.264 45.417 45.100 0.088 0.000 0.641 101 G HN 0.583 nan 8.290 nan 0.000 0.533 102 V N -2.525 117.449 119.914 0.099 0.000 3.406 102 V HA 0.581 4.703 4.120 0.002 0.000 0.263 102 V C 1.846 177.972 176.094 0.053 0.000 1.172 102 V CA 1.641 63.992 62.300 0.084 0.000 1.140 102 V CB 0.068 31.955 31.823 0.107 0.000 0.784 102 V HN 2.231 nan 8.190 nan 0.000 0.467 103 G N 0.273 109.109 108.800 0.061 0.000 2.148 103 G HA2 -0.200 3.761 3.960 0.002 0.000 0.157 103 G HA3 -0.200 3.761 3.960 0.002 0.000 0.157 103 G C 0.569 175.499 174.900 0.050 0.000 1.012 103 G CA 0.275 45.403 45.100 0.047 0.000 0.677 103 G HN 0.469 nan 8.290 nan 0.000 0.506 104 K N 0.585 121.029 120.400 0.074 0.000 2.009 104 K HA -0.047 4.274 4.320 0.002 0.000 0.210 104 K C 2.588 179.240 176.600 0.086 0.000 1.049 104 K CA 1.771 58.111 56.287 0.087 0.000 0.929 104 K CB -0.267 32.310 32.500 0.128 0.000 0.714 104 K HN 0.292 nan 8.250 nan 0.000 0.440 105 S N 0.911 116.667 115.700 0.094 0.000 2.382 105 S HA -0.122 4.349 4.470 0.002 0.000 0.228 105 S C 2.140 176.760 174.600 0.034 0.000 1.027 105 S CA 1.116 59.366 58.200 0.084 0.000 0.991 105 S CB -0.230 63.033 63.200 0.105 0.000 0.823 105 S HN 0.431 nan 8.310 nan 0.000 0.469 106 A N 1.574 124.418 122.820 0.039 0.000 1.902 106 A HA -0.034 4.288 4.320 0.002 0.000 0.217 106 A C 2.106 179.687 177.584 -0.006 0.000 1.181 106 A CA 1.217 53.268 52.037 0.023 0.000 0.623 106 A CB -0.721 18.302 19.000 0.038 0.000 0.818 106 A HN 0.457 nan 8.150 nan 0.000 0.443 107 L N -0.971 120.263 121.223 0.018 0.000 2.056 107 L HA -0.143 4.198 4.340 0.002 0.000 0.207 107 L C 3.085 179.984 176.870 0.048 0.000 1.078 107 L CA 0.952 55.827 54.840 0.057 0.000 0.749 107 L CB -0.536 41.577 42.059 0.091 0.000 0.901 107 L HN 0.432 nan 8.230 nan 0.000 0.433 108 A N 0.258 123.052 122.820 -0.043 0.000 1.902 108 A HA -0.188 4.133 4.320 0.002 0.000 0.217 108 A C 2.385 179.602 177.584 -0.611 0.000 1.181 108 A CA 1.388 53.249 52.037 -0.293 0.000 0.623 108 A CB -0.428 18.398 19.000 -0.289 0.000 0.818 108 A HN 0.314 nan 8.150 nan 0.000 0.443 109 R N -0.595 119.645 120.500 -0.434 0.000 2.092 109 R HA 0.011 4.352 4.340 0.002 0.000 0.231 109 R C 1.945 178.105 176.300 -0.233 0.000 1.119 109 R CA 1.406 57.300 56.100 -0.344 0.000 0.970 109 R CB -0.439 29.803 30.300 -0.097 0.000 0.864 109 R HN 0.561 nan 8.270 nan 0.000 0.440 110 I N 0.011 120.467 120.570 -0.190 0.000 2.202 110 I HA -0.282 3.890 4.170 0.002 0.000 0.242 110 I C 2.197 178.196 176.117 -0.195 0.000 1.091 110 I CA 1.222 62.390 61.300 -0.219 0.000 1.368 110 I CB -0.240 37.565 38.000 -0.325 0.000 1.058 110 I HN 0.089 nan 8.210 nan 0.000 0.410 111 F N 1.699 121.439 119.950 -0.350 0.000 2.134 111 F HA -0.100 4.429 4.527 0.003 0.000 0.299 111 F C 2.203 177.782 175.800 -0.369 0.000 1.097 111 F CA 1.658 59.386 58.000 -0.454 0.000 1.264 111 F CB -0.636 37.772 39.000 -0.987 0.000 1.001 111 F HN -0.040 nan 8.300 nan 0.000 0.479 112 G N -0.891 107.646 108.800 -0.438 0.000 2.650 112 G HA2 0.184 4.146 3.960 0.002 0.000 0.214 112 G HA3 0.184 4.146 3.960 0.002 0.000 0.214 112 G C 1.254 176.038 174.900 -0.194 0.000 1.136 112 G CA 0.353 45.270 45.100 -0.303 0.000 0.789 112 G HN 1.065 nan 8.290 nan 0.000 0.536 113 G N -1.202 107.481 108.800 -0.195 0.000 2.212 113 G HA2 -0.124 3.837 3.960 0.002 0.000 0.255 113 G HA3 -0.124 3.837 3.960 0.002 0.000 0.255 113 G C -0.118 174.760 174.900 -0.036 0.000 1.062 113 G CA 0.076 45.109 45.100 -0.111 0.000 0.815 113 G HN 0.795 nan 8.290 nan 0.000 0.497 114 V N -0.859 119.046 119.914 -0.014 0.000 2.715 114 V HA 0.962 5.083 4.120 0.002 0.000 0.310 114 V C 0.476 176.592 176.094 0.036 0.000 1.054 114 V CA 0.058 62.384 62.300 0.043 0.000 0.928 114 V CB 1.546 33.456 31.823 0.145 0.000 1.007 114 V HN 0.939 nan 8.190 nan 0.000 0.437 126 T N -1.601 112.673 114.554 -0.467 0.000 2.916 126 T HA 0.707 5.059 4.350 0.002 0.000 0.292 126 T C -1.555 172.660 174.700 -0.809 0.000 1.055 126 T CA -0.461 61.325 62.100 -0.523 0.000 1.009 126 T CB 1.836 70.322 68.868 -0.636 0.000 1.118 126 T HN 1.009 nan 8.240 nan 0.000 0.497 127 Y N -0.499 119.710 120.300 -0.151 0.000 2.553 127 Y HA 0.708 5.259 4.550 0.002 0.000 0.347 127 Y C -0.218 175.661 175.900 -0.035 0.000 1.019 127 Y CA -1.118 56.942 58.100 -0.066 0.000 1.032 127 Y CB 2.220 40.690 38.460 0.015 0.000 1.284 127 Y HN 0.763 nan 8.280 nan 0.000 0.466 128 D N 1.131 121.586 120.400 0.092 0.000 2.523 128 D HA 0.689 5.330 4.640 0.002 0.000 0.236 128 D C -1.409 174.895 176.300 0.006 0.000 1.094 128 D CA -0.642 53.398 54.000 0.066 0.000 0.942 128 D CB 2.861 43.660 40.800 -0.003 0.000 1.447 128 D HN 0.706 nan 8.370 nan 0.000 0.479 129 R N 0.609 121.110 120.500 0.002 0.000 4.287 129 R HA 0.167 4.508 4.340 0.002 0.000 0.240 129 R C -1.958 174.331 176.300 -0.019 0.000 1.008 129 R CA -0.418 55.608 56.100 -0.123 0.000 1.248 129 R CB 0.372 30.376 30.300 -0.492 0.000 1.227 129 R HN 0.295 nan 8.270 nan 0.000 0.590 130 S N 4.741 120.418 115.700 -0.038 0.000 2.508 130 S HA 0.681 5.153 4.470 0.002 0.000 0.284 130 S C -0.091 174.511 174.600 0.004 0.000 1.192 130 S CA -0.652 57.551 58.200 0.006 0.000 1.070 130 S CB 0.744 63.938 63.200 -0.009 0.000 1.004 130 S HN 0.442 nan 8.310 nan 0.000 0.493 131 I N -0.927 119.677 120.570 0.057 0.000 2.865 131 I HA 0.718 4.889 4.170 0.002 0.000 0.302 131 I C -1.154 175.004 176.117 0.069 0.000 1.140 131 I CA -1.348 59.989 61.300 0.062 0.000 1.021 131 I CB 1.831 39.904 38.000 0.121 0.000 1.233 131 I HN 0.216 nan 8.210 nan 0.000 0.427 132 V N 4.871 124.817 119.914 0.053 0.000 2.383 132 V HA 0.443 4.564 4.120 0.002 0.000 0.275 132 V C -0.024 176.106 176.094 0.060 0.000 1.036 132 V CA -0.510 61.820 62.300 0.050 0.000 0.889 132 V CB 1.298 33.140 31.823 0.032 0.000 0.985 132 V HN 0.535 nan 8.190 nan 0.000 0.459 133 V N 4.086 124.039 119.914 0.066 0.000 2.483 133 V HA 0.438 4.560 4.120 0.002 0.000 0.297 133 V C -0.152 175.972 176.094 0.050 0.000 1.027 133 V CA -0.659 61.678 62.300 0.063 0.000 0.855 133 V CB 1.445 33.315 31.823 0.079 0.000 0.995 133 V HN 0.973 nan 8.190 nan 0.000 0.424 134 D N 4.298 124.721 120.400 0.039 0.000 2.689 134 D HA -0.195 4.447 4.640 0.002 0.000 0.237 134 D C 1.346 177.664 176.300 0.030 0.000 1.148 134 D CA 1.604 55.623 54.000 0.031 0.000 0.656 134 D CB -1.047 39.771 40.800 0.030 0.000 1.050 134 D HN 1.441 nan 8.370 nan 0.000 0.426 135 G N 0.013 108.831 108.800 0.029 0.000 2.189 135 G HA2 -0.366 3.595 3.960 0.002 0.000 0.267 135 G HA3 -0.366 3.595 3.960 0.002 0.000 0.267 135 G C 0.146 175.062 174.900 0.028 0.000 0.975 135 G CA 0.837 45.952 45.100 0.026 0.000 0.644 135 G HN 0.647 nan 8.290 nan 0.000 0.537 136 E N 0.276 120.498 120.200 0.037 0.000 2.210 136 E HA 0.556 4.907 4.350 0.002 0.000 0.266 136 E C -0.180 176.449 176.600 0.048 0.000 0.883 136 E CA -0.782 55.642 56.400 0.040 0.000 0.761 136 E CB 1.006 30.735 29.700 0.048 0.000 1.156 136 E HN 0.329 nan 8.360 nan 0.000 0.412 137 E N 2.537 122.759 120.200 0.037 0.000 2.343 137 E HA 0.554 4.905 4.350 0.002 0.000 0.269 137 E C -1.470 175.154 176.600 0.041 0.000 1.047 137 E CA -0.435 55.987 56.400 0.037 0.000 0.874 137 E CB 1.152 30.863 29.700 0.018 0.000 1.033 137 E HN 0.495 nan 8.360 nan 0.000 0.409 138 A N 2.454 125.309 122.820 0.058 0.000 2.520 138 A HA 0.463 4.785 4.320 0.002 0.000 0.298 138 A C -1.079 176.540 177.584 0.058 0.000 1.051 138 A CA -0.648 51.421 52.037 0.054 0.000 0.690 138 A CB 1.723 20.837 19.000 0.190 0.000 1.281 138 A HN 0.575 nan 8.150 nan 0.000 0.402 139 S N 1.980 117.678 115.700 -0.004 0.000 2.437 139 S HA 0.764 5.235 4.470 0.002 0.000 0.305 139 S C -0.656 174.000 174.600 0.094 0.000 1.109 139 S CA -0.557 57.667 58.200 0.040 0.000 1.099 139 S CB 0.610 63.806 63.200 -0.006 0.000 1.004 139 S HN 0.649 nan 8.310 nan 0.000 0.475 140 L N 3.622 124.965 121.223 0.199 0.000 2.307 140 L HA 0.528 4.870 4.340 0.002 0.000 0.284 140 L C -0.151 176.847 176.870 0.212 0.000 1.023 140 L CA -0.536 54.444 54.840 0.233 0.000 0.810 140 L CB 1.857 44.062 42.059 0.244 0.000 1.231 140 L HN 0.643 nan 8.230 nan 0.000 0.423 141 M N 4.102 123.805 119.600 0.172 0.000 2.047 141 M HA 0.363 4.844 4.480 0.002 0.000 0.342 141 M C -1.272 175.116 176.300 0.148 0.000 1.058 141 M CA -0.648 54.731 55.300 0.130 0.000 0.991 141 M CB 1.332 34.013 32.600 0.136 0.000 1.474 141 M HN 0.254 nan 8.290 nan 0.000 0.419 142 V N 5.997 125.983 119.914 0.120 0.000 2.364 142 V HA 0.215 4.337 4.120 0.002 0.000 0.272 142 V C -0.947 175.231 176.094 0.139 0.000 1.036 142 V CA -0.307 62.075 62.300 0.137 0.000 0.880 142 V CB 0.643 32.483 31.823 0.028 0.000 0.991 142 V HN 0.609 nan 8.190 nan 0.000 0.460 143 Y N 2.590 122.978 120.300 0.147 0.000 2.454 143 Y HA 0.312 4.863 4.550 0.002 0.000 0.345 143 Y C 0.534 176.547 175.900 0.188 0.000 0.970 143 Y CA -0.538 57.654 58.100 0.153 0.000 1.204 143 Y CB 1.076 39.604 38.460 0.114 0.000 1.122 143 Y HN 0.630 nan 8.280 nan 0.000 0.514 144 D N 5.237 125.830 120.400 0.322 0.000 2.781 144 D HA 0.126 4.768 4.640 0.002 0.000 0.254 144 D C 0.486 176.952 176.300 0.277 0.000 1.213 144 D CA -0.007 54.172 54.000 0.299 0.000 0.994 144 D CB -0.298 40.697 40.800 0.324 0.000 1.019 144 D HN 0.635 nan 8.370 nan 0.000 0.514 145 I N -2.377 118.382 120.570 0.314 0.000 4.081 145 I HA 0.349 4.520 4.170 0.002 0.000 0.333 145 I C 0.835 177.115 176.117 0.272 0.000 1.413 145 I CA -0.879 60.579 61.300 0.264 0.000 1.110 145 I CB -0.049 38.114 38.000 0.272 0.000 1.082 145 I HN 0.107 nan 8.210 nan 0.000 0.402 155 P HA -0.193 nan 4.420 nan 0.000 0.216 155 P C 1.663 179.091 177.300 0.214 0.000 1.157 155 P CA 1.920 65.020 63.100 0.000 0.000 0.880 155 P CB 0.310 32.006 31.700 -0.007 0.000 0.791 156 G N -1.118 107.779 108.800 0.161 0.000 2.446 156 G HA2 -0.291 3.670 3.960 0.002 0.000 0.217 156 G HA3 -0.291 3.670 3.960 0.002 0.000 0.217 156 G C 1.204 176.164 174.900 0.100 0.000 1.168 156 G CA 1.147 46.318 45.100 0.117 0.000 0.771 156 G HN 0.319 nan 8.290 nan 0.000 0.551 157 H N -0.343 118.759 119.070 0.053 0.000 2.353 157 H HA -0.034 4.523 4.556 0.002 0.000 0.300 157 H C 2.733 178.111 175.328 0.083 0.000 1.090 157 H CA 1.434 57.511 56.048 0.048 0.000 1.327 157 H CB -0.582 29.194 29.762 0.023 0.000 1.383 157 H HN 0.363 nan 8.280 nan 0.000 0.508 158 C N 0.040 119.500 119.300 0.266 0.000 2.422 158 C HA -0.112 4.349 4.460 0.002 0.000 0.279 158 C C 2.658 177.828 174.990 0.299 0.000 1.305 158 C CA 0.801 59.991 59.018 0.287 0.000 1.757 158 C CB -0.866 27.138 27.740 0.440 0.000 1.962 158 C HN 0.557 nan 8.230 nan 0.000 0.499 159 M N 0.689 120.461 119.600 0.287 0.000 2.492 159 M HA 0.007 4.489 4.480 0.002 0.000 0.262 159 M C 1.987 178.397 176.300 0.184 0.000 1.090 159 M CA 0.905 56.333 55.300 0.213 0.000 1.110 159 M CB -0.204 32.434 32.600 0.064 0.000 1.407 159 M HN 0.379 nan 8.290 nan 0.000 0.470 160 A N 0.308 123.199 122.820 0.118 0.000 2.278 160 A HA 0.105 4.426 4.320 0.002 0.000 0.212 160 A C 1.683 179.311 177.584 0.072 0.000 1.213 160 A CA 0.031 52.110 52.037 0.069 0.000 0.840 160 A CB -0.420 18.571 19.000 -0.015 0.000 0.866 160 A HN 0.604 nan 8.150 nan 0.000 0.489 161 M N -1.844 117.808 119.600 0.087 0.000 2.935 161 M HA 0.425 4.906 4.480 0.002 0.000 0.213 161 M C 1.426 177.682 176.300 -0.073 0.000 1.427 161 M CA 0.416 55.706 55.300 -0.016 0.000 1.367 161 M CB -1.233 31.299 32.600 -0.112 0.000 1.038 161 M HN 0.087 nan 8.290 nan 0.000 0.547 162 G N 1.724 110.400 108.800 -0.207 0.000 2.852 162 G HA2 -0.097 3.864 3.960 0.002 0.000 0.228 162 G HA3 -0.097 3.864 3.960 0.002 0.000 0.228 162 G C -0.260 174.462 174.900 -0.297 0.000 1.227 162 G CA 0.295 45.184 45.100 -0.352 0.000 0.854 162 G HN 0.658 nan 8.290 nan 0.000 0.573 163 D N 0.192 120.475 120.400 -0.196 0.000 2.339 163 D HA 0.381 5.022 4.640 0.002 0.000 0.217 163 D C 0.983 177.169 176.300 -0.189 0.000 1.050 163 D CA 1.231 55.163 54.000 -0.112 0.000 0.856 163 D CB 0.500 41.301 40.800 0.002 0.000 0.922 163 D HN 0.694 nan 8.370 nan 0.000 0.518 164 A N -0.051 122.554 122.820 -0.359 0.000 2.590 164 A HA 0.542 4.863 4.320 0.002 0.000 0.294 164 A C -2.029 175.237 177.584 -0.531 0.000 1.046 164 A CA -0.773 51.089 52.037 -0.292 0.000 0.684 164 A CB 0.750 19.649 19.000 -0.169 0.000 1.279 164 A HN -0.006 nan 8.150 nan 0.000 0.415 165 Y N -0.215 120.053 120.300 -0.053 0.000 2.425 165 Y HA 0.586 5.138 4.550 0.004 0.000 0.344 165 Y C -0.123 175.734 175.900 -0.071 0.000 0.969 165 Y CA -0.886 57.176 58.100 -0.064 0.000 1.052 165 Y CB 2.502 40.906 38.460 -0.093 0.000 1.215 165 Y HN 0.444 nan 8.280 nan 0.000 0.451 166 V N 5.219 125.166 119.914 0.055 0.000 2.350 166 V HA 0.379 4.500 4.120 0.002 0.000 0.285 166 V C -0.236 175.860 176.094 0.003 0.000 1.014 166 V CA -0.750 61.543 62.300 -0.011 0.000 0.831 166 V CB 1.013 32.775 31.823 -0.102 0.000 1.000 166 V HN 0.609 nan 8.190 nan 0.000 0.433 167 I N 5.606 126.198 120.570 0.037 0.000 2.304 167 I HA 0.376 4.548 4.170 0.002 0.000 0.291 167 I C -0.326 175.851 176.117 0.100 0.000 1.018 167 I CA -0.416 60.912 61.300 0.046 0.000 1.260 167 I CB 1.493 39.554 38.000 0.100 0.000 1.390 167 I HN 0.280 nan 8.210 nan 0.000 0.475 168 V N 7.599 127.552 119.914 0.065 0.000 2.483 168 V HA 0.448 4.570 4.120 0.002 0.000 0.295 168 V C -0.552 175.641 176.094 0.165 0.000 1.035 168 V CA -0.607 61.727 62.300 0.057 0.000 0.896 168 V CB 1.317 33.141 31.823 0.001 0.000 0.986 168 V HN 0.627 nan 8.190 nan 0.000 0.447 169 Y N 1.513 121.881 120.300 0.113 0.000 2.634 169 Y HA 0.823 5.377 4.550 0.008 0.000 0.340 169 Y C -0.125 175.848 175.900 0.121 0.000 1.058 169 Y CA -1.297 56.888 58.100 0.141 0.000 1.081 169 Y CB 1.782 40.379 38.460 0.229 0.000 1.295 169 Y HN 0.461 nan 8.280 nan 0.000 0.487 170 S N 0.663 116.493 115.700 0.217 0.000 2.462 170 S HA 0.332 4.803 4.470 0.002 0.000 0.294 170 S C 0.730 175.448 174.600 0.197 0.000 1.144 170 S CA -0.258 57.994 58.200 0.088 0.000 1.088 170 S CB 1.022 64.284 63.200 0.104 0.000 1.009 170 S HN 1.267 nan 8.310 nan 0.000 0.484 171 V N 3.019 122.977 119.914 0.072 0.000 3.078 171 V HA 0.015 4.136 4.120 0.002 0.000 0.265 171 V C 1.747 177.896 176.094 0.092 0.000 1.122 171 V CA 1.946 64.327 62.300 0.135 0.000 1.141 171 V CB -1.714 30.148 31.823 0.066 0.000 0.735 171 V HN 0.984 nan 8.190 nan 0.000 0.498 172 T N -3.566 111.035 114.554 0.079 0.000 3.107 172 T HA 0.143 4.494 4.350 0.002 0.000 0.249 172 T C 0.472 175.216 174.700 0.073 0.000 1.096 172 T CA 0.528 62.664 62.100 0.059 0.000 1.012 172 T CB -0.126 68.769 68.868 0.046 0.000 0.977 172 T HN 0.523 nan 8.240 nan 0.000 0.527 173 D N 0.735 121.203 120.400 0.113 0.000 2.389 173 D HA 0.340 4.982 4.640 0.002 0.000 0.256 173 D C 0.827 177.215 176.300 0.147 0.000 1.239 173 D CA -0.523 53.549 54.000 0.119 0.000 0.925 173 D CB 1.710 42.588 40.800 0.131 0.000 1.145 173 D HN -0.118 nan 8.370 nan 0.000 0.542 174 K N 2.211 122.671 120.400 0.100 0.000 2.103 174 K HA -0.030 4.291 4.320 0.002 0.000 0.207 174 K C 1.816 178.510 176.600 0.156 0.000 1.048 174 K CA 1.785 58.135 56.287 0.105 0.000 0.930 174 K CB -0.532 32.003 32.500 0.058 0.000 0.716 174 K HN 0.470 nan 8.250 nan 0.000 0.444 175 G N -0.425 108.448 108.800 0.120 0.000 2.432 175 G HA2 -0.265 3.696 3.960 0.002 0.000 0.219 175 G HA3 -0.265 3.696 3.960 0.002 0.000 0.219 175 G C 1.526 176.504 174.900 0.131 0.000 1.135 175 G CA 1.285 46.450 45.100 0.109 0.000 0.767 175 G HN 0.506 nan 8.290 nan 0.000 0.550 176 S N -0.127 115.677 115.700 0.173 0.000 2.423 176 S HA -0.024 4.447 4.470 0.002 0.000 0.231 176 S C 2.083 176.823 174.600 0.233 0.000 1.014 176 S CA 1.048 59.372 58.200 0.208 0.000 0.965 176 S CB -0.400 62.946 63.200 0.244 0.000 0.785 176 S HN 0.281 nan 8.310 nan 0.000 0.495 177 F N 2.722 122.672 119.950 -0.001 0.000 2.163 177 F HA 0.118 4.643 4.527 -0.004 0.000 0.297 177 F C 2.208 177.908 175.800 -0.166 0.000 1.094 177 F CA 1.507 59.340 58.000 -0.279 0.000 1.290 177 F CB -0.493 38.272 39.000 -0.391 0.000 1.017 177 F HN 0.222 nan 8.300 nan 0.000 0.483 178 E N -0.074 120.093 120.200 -0.054 0.000 2.110 178 E HA -0.261 4.090 4.350 0.002 0.000 0.193 178 E C 2.002 178.543 176.600 -0.098 0.000 0.988 178 E CA 1.286 57.608 56.400 -0.131 0.000 0.804 178 E CB -0.217 29.478 29.700 -0.008 0.000 0.745 178 E HN 0.147 nan 8.360 nan 0.000 0.458 179 K N 1.421 121.814 120.400 -0.011 0.000 2.147 179 K HA -0.095 4.226 4.320 0.002 0.000 0.205 179 K C 1.828 178.429 176.600 0.001 0.000 1.049 179 K CA 1.272 57.575 56.287 0.026 0.000 0.936 179 K CB -0.344 32.210 32.500 0.090 0.000 0.722 179 K HN 0.106 nan 8.250 nan 0.000 0.446 180 A N -0.184 122.622 122.820 -0.024 0.000 1.940 180 A HA -0.146 4.175 4.320 0.002 0.000 0.219 180 A C 2.292 179.897 177.584 0.036 0.000 1.176 180 A CA 2.163 54.208 52.037 0.014 0.000 0.631 180 A CB -0.836 18.172 19.000 0.013 0.000 0.814 180 A HN 0.361 nan 8.150 nan 0.000 0.446 181 S N -1.048 114.628 115.700 -0.040 0.000 2.383 181 S HA -0.140 4.331 4.470 0.002 0.000 0.227 181 S C 1.946 176.513 174.600 -0.056 0.000 1.026 181 S CA 1.308 59.530 58.200 0.037 0.000 0.981 181 S CB -0.194 62.960 63.200 -0.077 0.000 0.818 181 S HN 0.752 nan 8.310 nan 0.000 0.472 182 E N 0.999 121.166 120.200 -0.054 0.000 2.077 182 E HA -0.107 4.244 4.350 0.002 0.000 0.193 182 E C 1.913 178.470 176.600 -0.071 0.000 0.989 182 E CA 0.865 57.238 56.400 -0.045 0.000 0.800 182 E CB -0.138 29.560 29.700 -0.002 0.000 0.746 182 E HN 0.418 nan 8.360 nan 0.000 0.452 183 L N 0.315 121.487 121.223 -0.084 0.000 2.083 183 L HA -0.172 4.170 4.340 0.002 0.000 0.209 183 L C 2.796 179.513 176.870 -0.256 0.000 1.083 183 L CA 1.150 55.896 54.840 -0.158 0.000 0.752 183 L CB -0.353 41.581 42.059 -0.209 0.000 0.899 183 L HN 0.087 nan 8.230 nan 0.000 0.433 184 R N 0.046 120.349 120.500 -0.328 0.000 2.092 184 R HA -0.105 4.237 4.340 0.002 0.000 0.231 184 R C 2.025 178.088 176.300 -0.396 0.000 1.119 184 R CA 1.379 57.152 56.100 -0.545 0.000 0.970 184 R CB -0.653 28.949 30.300 -1.162 0.000 0.864 184 R HN 0.100 nan 8.270 nan 0.000 0.440 185 V N 0.744 120.496 119.914 -0.270 0.000 2.307 185 V HA -0.232 3.889 4.120 0.002 0.000 0.245 185 V C 2.241 178.245 176.094 -0.151 0.000 1.045 185 V CA 2.021 64.211 62.300 -0.183 0.000 1.024 185 V CB -0.496 31.257 31.823 -0.117 0.000 0.651 185 V HN 0.428 nan 8.190 nan 0.000 0.449 186 Q N -0.808 118.915 119.800 -0.127 0.000 2.096 186 Q HA -0.254 4.087 4.340 0.002 0.000 0.204 186 Q C 2.266 178.186 176.000 -0.133 0.000 0.982 186 Q CA 1.719 57.471 55.803 -0.086 0.000 0.850 186 Q CB -0.330 28.392 28.738 -0.027 0.000 0.901 186 Q HN 0.449 nan 8.270 nan 0.000 0.422 187 L N 0.861 121.950 121.223 -0.223 0.000 2.083 187 L HA -0.166 4.175 4.340 0.002 0.000 0.209 187 L C 2.295 179.013 176.870 -0.254 0.000 1.083 187 L CA 1.708 56.361 54.840 -0.311 0.000 0.752 187 L CB -0.423 41.359 42.059 -0.463 0.000 0.899 187 L HN 0.070 nan 8.230 nan 0.000 0.433 188 R N -0.690 119.677 120.500 -0.222 0.000 2.092 188 R HA -0.153 4.188 4.340 0.002 0.000 0.231 188 R C 2.305 178.532 176.300 -0.121 0.000 1.119 188 R CA 1.430 57.428 56.100 -0.170 0.000 0.970 188 R CB -0.066 30.136 30.300 -0.165 0.000 0.864 188 R HN 0.381 nan 8.270 nan 0.000 0.440 189 R N -0.066 120.369 120.500 -0.108 0.000 2.280 189 R HA 0.110 4.451 4.340 0.002 0.000 0.207 189 R C 1.740 178.000 176.300 -0.066 0.000 1.043 189 R CA 1.377 57.433 56.100 -0.074 0.000 1.006 189 R CB -0.576 29.689 30.300 -0.058 0.000 0.885 189 R HN 0.467 nan 8.270 nan 0.000 0.467 190 A N -0.731 122.038 122.820 -0.085 0.000 2.070 190 A HA 0.398 4.719 4.320 0.002 0.000 0.202 190 A C 1.130 178.673 177.584 -0.069 0.000 1.277 190 A CA -0.020 51.975 52.037 -0.070 0.000 0.872 190 A CB 0.440 19.401 19.000 -0.065 0.000 0.933 190 A HN 0.322 nan 8.150 nan 0.000 0.475 196 V N 0.808 120.744 119.914 0.037 0.000 2.546 196 V HA 0.697 4.819 4.120 0.002 0.000 0.284 196 V C -2.187 173.952 176.094 0.075 0.000 1.050 196 V CA -1.619 60.726 62.300 0.074 0.000 0.981 196 V CB 1.427 33.364 31.823 0.191 0.000 0.990 196 V HN 0.392 nan 8.190 nan 0.000 0.474 197 P HA 0.240 nan 4.420 nan 0.000 0.262 197 P C -0.836 176.508 177.300 0.072 0.000 1.182 197 P CA 0.575 63.687 63.100 0.021 0.000 0.761 197 P CB 0.182 31.858 31.700 -0.040 0.000 0.795 198 I N 3.771 124.377 120.570 0.061 0.000 2.582 198 I HA 0.379 4.550 4.170 0.002 0.000 0.292 198 I C -0.514 175.647 176.117 0.072 0.000 1.066 198 I CA -0.850 60.500 61.300 0.084 0.000 1.053 198 I CB 1.886 39.923 38.000 0.062 0.000 1.241 198 I HN 0.097 nan 8.210 nan 0.000 0.421 199 I N 6.378 126.983 120.570 0.058 0.000 2.436 199 I HA 0.331 4.502 4.170 0.002 0.000 0.289 199 I C -0.657 175.514 176.117 0.091 0.000 1.010 199 I CA -0.493 60.831 61.300 0.039 0.000 1.098 199 I CB 1.758 39.718 38.000 -0.067 0.000 1.266 199 I HN 0.291 nan 8.210 nan 0.000 0.434 200 L N 8.095 129.426 121.223 0.181 0.000 2.276 200 L HA 0.679 5.020 4.340 0.002 0.000 0.286 200 L C -0.805 176.191 176.870 0.210 0.000 1.061 200 L CA -0.117 54.898 54.840 0.290 0.000 0.807 200 L CB 1.181 43.484 42.059 0.406 0.000 1.177 200 L HN 0.365 nan 8.230 nan 0.000 0.429 201 V N 4.622 124.597 119.914 0.102 0.000 2.487 201 V HA 0.634 4.755 4.120 0.002 0.000 0.298 201 V C 0.507 176.392 176.094 -0.349 0.000 1.028 201 V CA -0.460 61.751 62.300 -0.149 0.000 0.860 201 V CB 1.450 33.153 31.823 -0.200 0.000 0.991 201 V HN 0.906 nan 8.190 nan 0.000 0.427 202 G N 2.914 111.422 108.800 -0.487 0.000 2.428 202 G HA2 0.419 4.380 3.960 0.002 0.000 0.320 202 G HA3 0.419 4.380 3.960 0.002 0.000 0.320 202 G C -0.422 174.205 174.900 -0.455 0.000 1.098 202 G CA -0.325 44.261 45.100 -0.856 0.000 0.984 202 G HN 0.614 nan 8.290 nan 0.000 0.444 203 N N 1.229 119.698 118.700 -0.385 0.000 2.458 203 N HA 0.342 5.083 4.740 0.002 0.000 0.271 203 N C 0.598 176.046 175.510 -0.103 0.000 1.210 203 N CA -0.523 52.416 53.050 -0.186 0.000 0.978 203 N CB 0.571 38.981 38.487 -0.128 0.000 1.206 203 N HN 0.498 nan 8.380 nan 0.000 0.536 204 K N -1.007 119.366 120.400 -0.045 0.000 3.299 204 K HA -0.150 4.171 4.320 0.002 0.000 0.284 204 K C 0.477 177.077 176.600 -0.001 0.000 1.235 204 K CA 0.740 57.023 56.287 -0.008 0.000 0.833 204 K CB -2.346 30.156 32.500 0.004 0.000 1.330 204 K HN 0.656 nan 8.250 nan 0.000 0.510 205 S N 0.441 116.140 115.700 -0.002 0.000 2.469 205 S HA -0.185 4.286 4.470 0.002 0.000 0.238 205 S C 1.483 176.093 174.600 0.017 0.000 0.998 205 S CA 1.420 59.627 58.200 0.013 0.000 0.957 205 S CB -0.182 63.038 63.200 0.033 0.000 0.764 205 S HN 0.501 nan 8.310 nan 0.000 0.514 206 D N 1.765 122.176 120.400 0.018 0.000 2.269 206 D HA -0.082 4.559 4.640 0.002 0.000 0.208 206 D C 0.889 177.193 176.300 0.006 0.000 0.963 206 D CA 0.379 54.384 54.000 0.008 0.000 0.864 206 D CB -0.406 40.401 40.800 0.012 0.000 0.936 206 D HN 0.454 nan 8.370 nan 0.000 0.505 207 L N 2.658 123.887 121.223 0.011 0.000 2.480 207 L HA 0.083 4.425 4.340 0.002 0.000 0.243 207 L C 1.951 178.827 176.870 0.010 0.000 1.315 207 L CA -0.615 54.231 54.840 0.011 0.000 1.231 207 L CB 0.645 42.714 42.059 0.016 0.000 1.444 207 L HN -0.082 nan 8.230 nan 0.000 0.409 208 V N -0.719 119.198 119.914 0.005 0.000 2.287 208 V HA -0.326 3.795 4.120 0.002 0.000 0.248 208 V C 2.870 178.966 176.094 0.004 0.000 1.053 208 V CA 2.175 64.477 62.300 0.004 0.000 1.027 208 V CB -1.099 30.724 31.823 -0.001 0.000 0.646 208 V HN 0.691 nan 8.190 nan 0.000 0.447 209 R N 1.275 121.777 120.500 0.004 0.000 2.120 209 R HA -0.047 4.294 4.340 0.002 0.000 0.234 209 R C 2.175 178.479 176.300 0.007 0.000 1.123 209 R CA 1.935 58.038 56.100 0.004 0.000 0.975 209 R CB -1.848 28.454 30.300 0.004 0.000 0.866 209 R HN 0.893 nan 8.270 nan 0.000 0.446 210 S N -0.152 115.554 115.700 0.010 0.000 2.605 210 S HA 0.156 4.627 4.470 0.002 0.000 0.217 210 S C 0.764 175.373 174.600 0.015 0.000 0.958 210 S CA -0.515 57.693 58.200 0.014 0.000 0.919 210 S CB -0.206 63.005 63.200 0.018 0.000 0.780 210 S HN 0.637 nan 8.310 nan 0.000 0.507 211 R N 1.787 122.294 120.500 0.012 0.000 2.585 211 R HA 0.040 4.382 4.340 0.002 0.000 0.275 211 R C 0.428 176.729 176.300 0.002 0.000 1.018 211 R CA 0.614 56.721 56.100 0.011 0.000 1.072 211 R CB 0.239 30.543 30.300 0.007 0.000 0.953 211 R HN 0.312 nan 8.270 nan 0.000 0.419 212 E N 2.078 122.278 120.200 -0.001 0.000 2.541 212 E HA 0.121 4.472 4.350 0.002 0.000 0.219 212 E C -0.931 175.625 176.600 -0.074 0.000 0.922 212 E CA -0.014 56.375 56.400 -0.019 0.000 1.095 212 E CB 1.232 30.935 29.700 0.006 0.000 1.112 212 E HN 0.321 nan 8.360 nan 0.000 0.516 213 V N 2.240 122.098 119.914 -0.093 0.000 2.483 213 V HA 0.219 4.340 4.120 0.002 0.000 0.297 213 V C 0.080 176.085 176.094 -0.149 0.000 1.027 213 V CA -0.922 61.233 62.300 -0.242 0.000 0.855 213 V CB 1.468 33.075 31.823 -0.360 0.000 0.995 213 V HN 0.184 nan 8.190 nan 0.000 0.424 214 S N 3.791 119.389 115.700 -0.170 0.000 2.600 214 S HA 0.319 4.791 4.470 0.002 0.000 0.265 214 S C 1.164 175.729 174.600 -0.058 0.000 1.325 214 S CA -0.418 57.729 58.200 -0.087 0.000 1.002 214 S CB 1.560 64.710 63.200 -0.083 0.000 0.921 214 S HN 0.374 nan 8.310 nan 0.000 0.554 215 V N 1.265 121.190 119.914 0.017 0.000 2.407 215 V HA -0.146 3.976 4.120 0.002 0.000 0.248 215 V C 2.171 178.262 176.094 -0.005 0.000 1.055 215 V CA 2.135 64.494 62.300 0.100 0.000 1.049 215 V CB -0.982 30.916 31.823 0.125 0.000 0.662 215 V HN 0.843 nan 8.190 nan 0.000 0.455 216 D N -0.017 120.356 120.400 -0.045 0.000 2.144 216 D HA -0.167 4.474 4.640 0.002 0.000 0.199 216 D C 2.211 178.419 176.300 -0.152 0.000 0.984 216 D CA 1.268 55.219 54.000 -0.082 0.000 0.834 216 D CB -0.138 40.627 40.800 -0.058 0.000 0.955 216 D HN 0.572 nan 8.370 nan 0.000 0.465 217 E N 0.154 120.243 120.200 -0.184 0.000 2.110 217 E HA -0.082 4.269 4.350 0.002 0.000 0.193 217 E C 2.175 178.624 176.600 -0.252 0.000 0.988 217 E CA 0.924 57.194 56.400 -0.218 0.000 0.804 217 E CB -0.171 29.305 29.700 -0.373 0.000 0.745 217 E HN 0.266 nan 8.360 nan 0.000 0.458 218 G N 1.166 109.728 108.800 -0.396 0.000 2.402 218 G HA2 -0.261 3.701 3.960 0.002 0.000 0.216 218 G HA3 -0.261 3.701 3.960 0.002 0.000 0.216 218 G C 1.550 175.693 174.900 -1.261 0.000 1.162 218 G CA 0.392 45.037 45.100 -0.759 0.000 0.777 218 G HN 0.092 nan 8.290 nan 0.000 0.539 219 R N 0.424 120.386 120.500 -0.898 0.000 2.092 219 R HA 0.075 4.417 4.340 0.002 0.000 0.231 219 R C 2.967 179.072 176.300 -0.324 0.000 1.119 219 R CA 1.030 56.821 56.100 -0.516 0.000 0.970 219 R CB -0.269 29.927 30.300 -0.174 0.000 0.864 219 R HN 0.356 nan 8.270 nan 0.000 0.440 220 A N 0.365 123.024 122.820 -0.267 0.000 1.930 220 A HA -0.182 4.139 4.320 0.002 0.000 0.217 220 A C 2.325 179.764 177.584 -0.242 0.000 1.175 220 A CA 1.266 53.193 52.037 -0.184 0.000 0.627 220 A CB -0.930 17.997 19.000 -0.122 0.000 0.815 220 A HN 0.510 nan 8.150 nan 0.000 0.443 221 C N -0.622 118.481 119.300 -0.329 0.000 2.425 221 C HA 0.049 4.511 4.460 0.002 0.000 0.277 221 C C 3.171 177.740 174.990 -0.701 0.000 1.280 221 C CA 1.190 59.868 59.018 -0.567 0.000 1.744 221 C CB -1.287 26.067 27.740 -0.642 0.000 1.989 221 C HN 0.662 nan 8.230 nan 0.000 0.491 222 A N -0.447 122.090 122.820 -0.471 0.000 1.972 222 A HA -0.052 4.270 4.320 0.002 0.000 0.219 222 A C 2.299 179.820 177.584 -0.106 0.000 1.169 222 A CA 2.067 53.964 52.037 -0.234 0.000 0.635 222 A CB -0.694 18.256 19.000 -0.082 0.000 0.810 222 A HN 0.448 nan 8.150 nan 0.000 0.446 223 V N -0.419 119.421 119.914 -0.123 0.000 2.358 223 V HA -0.216 3.906 4.120 0.002 0.000 0.246 223 V C 2.586 178.668 176.094 -0.020 0.000 1.047 223 V CA 1.953 64.222 62.300 -0.052 0.000 1.035 223 V CB -0.628 31.160 31.823 -0.058 0.000 0.658 223 V HN 0.383 nan 8.190 nan 0.000 0.452 224 V N -0.586 119.297 119.914 -0.052 0.000 2.295 224 V HA -0.260 3.861 4.120 0.002 0.000 0.246 224 V C 2.137 178.356 176.094 0.207 0.000 1.049 224 V CA 2.229 64.553 62.300 0.040 0.000 1.024 224 V CB -0.743 31.084 31.823 0.008 0.000 0.648 224 V HN 0.501 nan 8.190 nan 0.000 0.447 225 F N -0.350 119.566 119.950 -0.057 0.000 2.407 225 F HA -0.040 4.486 4.527 -0.001 0.000 0.299 225 F C 1.411 177.192 175.800 -0.031 0.000 1.097 225 F CA 0.708 58.678 58.000 -0.050 0.000 1.422 225 F CB -0.018 38.956 39.000 -0.044 0.000 1.067 225 F HN 0.282 nan 8.300 nan 0.000 0.539 226 D N 0.592 121.091 120.400 0.164 0.000 2.705 226 D HA -0.211 4.430 4.640 0.002 0.000 0.240 226 D C -0.461 175.898 176.300 0.099 0.000 1.137 226 D CA 0.538 54.592 54.000 0.090 0.000 0.677 226 D CB -1.115 39.720 40.800 0.058 0.000 1.049 226 D HN 0.338 nan 8.370 nan 0.000 0.427 227 C N -1.140 118.236 119.300 0.125 0.000 3.259 227 C HA 0.815 5.276 4.460 0.002 0.000 0.328 227 C C -0.049 175.009 174.990 0.112 0.000 1.425 227 C CA -1.328 57.763 59.018 0.122 0.000 1.465 227 C CB 1.812 29.661 27.740 0.183 0.000 1.890 227 C HN 0.176 nan 8.230 nan 0.000 0.450 228 K N 0.749 121.207 120.400 0.097 0.000 2.270 228 K HA 0.491 4.813 4.320 0.002 0.000 0.276 228 K C -1.139 175.561 176.600 0.166 0.000 1.023 228 K CA 0.191 56.534 56.287 0.094 0.000 0.955 228 K CB 0.874 33.392 32.500 0.030 0.000 0.975 228 K HN 0.740 nan 8.250 nan 0.000 0.471 229 F N 3.226 123.172 119.950 -0.008 0.000 2.520 229 F HA 0.601 5.130 4.527 0.005 0.000 0.322 229 F C -0.924 174.859 175.800 -0.028 0.000 1.103 229 F CA -1.284 56.714 58.000 -0.004 0.000 0.926 229 F CB 1.006 40.011 39.000 0.009 0.000 1.154 229 F HN 0.463 nan 8.300 nan 0.000 0.453 230 I N 4.385 124.416 120.570 -0.899 0.000 2.827 230 I HA 0.356 4.528 4.170 0.002 0.000 0.298 230 I C -1.562 173.985 176.117 -0.950 0.000 1.235 230 I CA -0.425 60.394 61.300 -0.801 0.000 1.021 230 I CB 2.199 39.951 38.000 -0.413 0.000 1.259 230 I HN 0.625 nan 8.210 nan 0.000 0.427 231 E N 4.160 123.953 120.200 -0.679 0.000 2.183 231 E HA 0.500 4.851 4.350 0.002 0.000 0.271 231 E C -1.072 175.352 176.600 -0.293 0.000 0.919 231 E CA -0.563 55.570 56.400 -0.446 0.000 0.781 231 E CB 2.242 31.791 29.700 -0.252 0.000 1.140 231 E HN 0.654 nan 8.360 nan 0.000 0.402 232 T N -1.281 113.138 114.554 -0.225 0.000 2.907 232 T HA 0.554 4.905 4.350 0.002 0.000 0.290 232 T C -0.439 174.232 174.700 -0.048 0.000 1.066 232 T CA -0.925 61.083 62.100 -0.153 0.000 1.012 232 T CB 1.785 70.551 68.868 -0.170 0.000 1.184 232 T HN 0.221 nan 8.240 nan 0.000 0.522 233 S N -0.523 115.190 115.700 0.021 0.000 2.775 233 S HA 0.580 5.051 4.470 0.002 0.000 0.277 233 S C 0.988 175.640 174.600 0.086 0.000 1.156 233 S CA -0.177 58.059 58.200 0.061 0.000 1.081 233 S CB 0.454 63.717 63.200 0.105 0.000 1.054 233 S HN 1.113 nan 8.310 nan 0.000 0.482 234 A N 4.329 127.186 122.820 0.062 0.000 2.015 234 A HA 0.254 4.575 4.320 0.002 0.000 0.219 234 A C 2.231 179.922 177.584 0.179 0.000 1.163 234 A CA 1.572 53.661 52.037 0.087 0.000 0.646 234 A CB -0.858 18.170 19.000 0.047 0.000 0.806 234 A HN 1.209 nan 8.150 nan 0.000 0.448 235 A N -0.256 122.638 122.820 0.124 0.000 1.902 235 A HA 0.035 4.356 4.320 0.002 0.000 0.217 235 A C 1.874 179.519 177.584 0.102 0.000 1.181 235 A CA 1.435 53.535 52.037 0.105 0.000 0.623 235 A CB -0.392 18.641 19.000 0.055 0.000 0.818 235 A HN 0.468 nan 8.150 nan 0.000 0.443 236 L N -2.380 118.913 121.223 0.117 0.000 2.640 236 L HA 0.168 4.509 4.340 0.002 0.000 0.230 236 L C 0.278 177.257 176.870 0.183 0.000 1.123 236 L CA -0.109 54.774 54.840 0.072 0.000 0.900 236 L CB -0.241 41.847 42.059 0.049 0.000 1.146 236 L HN 0.518 nan 8.230 nan 0.000 0.484 237 H N -1.391 117.716 119.070 0.061 0.000 2.958 237 H HA -0.242 4.315 4.556 0.002 0.000 0.274 237 H C 0.554 175.943 175.328 0.102 0.000 1.184 237 H CA 0.564 56.652 56.048 0.066 0.000 1.143 237 H CB -2.488 27.305 29.762 0.052 0.000 1.297 237 H HN 0.457 nan 8.280 nan 0.000 0.356 238 H N 1.194 120.322 119.070 0.098 0.000 2.690 238 H HA 0.105 4.662 4.556 0.002 0.000 0.314 238 H C 0.593 175.921 175.328 0.000 0.000 1.069 238 H CA 0.160 56.231 56.048 0.038 0.000 1.436 238 H CB 0.400 30.169 29.762 0.011 0.000 1.462 238 H HN 0.304 nan 8.280 nan 0.000 0.511 239 N N 3.145 121.616 118.700 -0.383 0.000 2.800 239 N HA -0.207 4.534 4.740 0.002 0.000 0.250 239 N C 1.152 176.558 175.510 -0.174 0.000 1.078 239 N CA 1.016 53.851 53.050 -0.358 0.000 0.804 239 N CB -1.291 36.887 38.487 -0.515 0.000 1.135 239 N HN 0.368 nan 8.380 nan 0.000 0.565 240 V N 0.350 120.228 119.914 -0.060 0.000 2.323 240 V HA -0.158 3.963 4.120 0.002 0.000 0.244 240 V C 2.414 178.592 176.094 0.140 0.000 1.041 240 V CA 1.653 63.968 62.300 0.024 0.000 1.025 240 V CB -0.195 31.657 31.823 0.049 0.000 0.656 240 V HN 0.306 nan 8.190 nan 0.000 0.451 241 Q N -0.008 119.866 119.800 0.123 0.000 2.084 241 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 241 Q C 2.429 178.495 176.000 0.111 0.000 0.978 241 Q CA 1.985 57.890 55.803 0.171 0.000 0.844 241 Q CB -0.567 28.234 28.738 0.105 0.000 0.898 241 Q HN 0.635 nan 8.270 nan 0.000 0.426 242 A N 0.847 123.671 122.820 0.006 0.000 1.940 242 A HA -0.186 4.135 4.320 0.002 0.000 0.219 242 A C 2.096 179.621 177.584 -0.099 0.000 1.176 242 A CA 1.401 53.410 52.037 -0.047 0.000 0.631 242 A CB -0.650 18.289 19.000 -0.102 0.000 0.814 242 A HN 0.373 nan 8.150 nan 0.000 0.446 243 L N -1.240 119.874 121.223 -0.180 0.000 1.989 243 L HA -0.102 4.239 4.340 0.002 0.000 0.211 243 L C 2.135 178.759 176.870 -0.410 0.000 1.071 243 L CA 2.191 56.810 54.840 -0.370 0.000 0.749 243 L CB -0.966 40.737 42.059 -0.594 0.000 0.890 243 L HN 0.318 nan 8.230 nan 0.000 0.431 244 F N 0.311 120.198 119.950 -0.106 0.000 2.259 244 F HA -0.070 4.458 4.527 0.003 0.000 0.298 244 F C 2.447 178.220 175.800 -0.046 0.000 1.088 244 F CA 1.343 59.261 58.000 -0.137 0.000 1.358 244 F CB -0.593 38.272 39.000 -0.224 0.000 1.040 244 F HN 0.223 nan 8.300 nan 0.000 0.505 245 E N -0.112 120.169 120.200 0.135 0.000 2.150 245 E HA -0.111 4.241 4.350 0.002 0.000 0.193 245 E C 2.608 179.223 176.600 0.024 0.000 0.985 245 E CA 0.875 57.331 56.400 0.093 0.000 0.814 245 E CB -0.546 29.198 29.700 0.074 0.000 0.752 245 E HN 0.468 nan 8.360 nan 0.000 0.466 246 G N 1.116 109.898 108.800 -0.031 0.000 2.408 246 G HA2 -0.217 3.745 3.960 0.002 0.000 0.217 246 G HA3 -0.217 3.745 3.960 0.002 0.000 0.217 246 G C 1.752 176.608 174.900 -0.072 0.000 1.150 246 G CA 0.513 45.575 45.100 -0.062 0.000 0.776 246 G HN 0.106 nan 8.290 nan 0.000 0.542 247 V N 0.535 120.394 119.914 -0.093 0.000 2.343 247 V HA -0.176 3.945 4.120 0.002 0.000 0.247 247 V C 3.029 179.070 176.094 -0.088 0.000 1.051 247 V CA 1.510 63.752 62.300 -0.097 0.000 1.036 247 V CB -0.369 31.398 31.823 -0.092 0.000 0.654 247 V HN 0.248 nan 8.190 nan 0.000 0.451 248 V N -0.111 119.785 119.914 -0.029 0.000 2.343 248 V HA -0.260 3.862 4.120 0.002 0.000 0.247 248 V C 2.612 178.670 176.094 -0.060 0.000 1.051 248 V CA 2.046 64.329 62.300 -0.028 0.000 1.036 248 V CB -0.785 31.098 31.823 0.100 0.000 0.654 248 V HN 0.482 nan 8.190 nan 0.000 0.451 249 R N -0.442 120.041 120.500 -0.029 0.000 2.081 249 R HA -0.163 4.178 4.340 0.002 0.000 0.235 249 R C 2.396 178.665 176.300 -0.052 0.000 1.131 249 R CA 1.298 57.382 56.100 -0.027 0.000 0.960 249 R CB -0.380 29.911 30.300 -0.014 0.000 0.856 249 R HN 0.506 nan 8.270 nan 0.000 0.436 250 Q N 0.591 120.350 119.800 -0.068 0.000 2.124 250 Q HA -0.081 4.261 4.340 0.002 0.000 0.202 250 Q C 2.218 178.156 176.000 -0.104 0.000 0.977 250 Q CA 1.222 56.984 55.803 -0.069 0.000 0.850 250 Q CB -0.165 28.536 28.738 -0.061 0.000 0.901 250 Q HN 0.433 nan 8.270 nan 0.000 0.429 251 I N 0.296 120.756 120.570 -0.182 0.000 2.179 251 I HA -0.286 3.885 4.170 0.002 0.000 0.242 251 I C 2.476 178.467 176.117 -0.210 0.000 1.088 251 I CA 1.102 62.232 61.300 -0.283 0.000 1.357 251 I CB -0.203 37.419 38.000 -0.630 0.000 1.051 251 I HN 0.158 nan 8.210 nan 0.000 0.409 252 R N 0.532 120.935 120.500 -0.161 0.000 2.091 252 R HA -0.156 4.185 4.340 0.002 0.000 0.238 252 R C 2.341 178.623 176.300 -0.029 0.000 1.136 252 R CA 1.280 57.349 56.100 -0.052 0.000 0.959 252 R CB -0.450 29.849 30.300 -0.001 0.000 0.856 252 R HN 0.330 nan 8.270 nan 0.000 0.437 253 L N 0.512 121.714 121.223 -0.035 0.000 2.079 253 L HA -0.195 4.146 4.340 0.002 0.000 0.210 253 L C 2.009 178.868 176.870 -0.019 0.000 1.081 253 L CA 1.388 56.216 54.840 -0.020 0.000 0.752 253 L CB -0.581 41.467 42.059 -0.019 0.000 0.896 253 L HN 0.256 nan 8.230 nan 0.000 0.433 254 R N 0.000 120.480 120.500 -0.033 0.000 2.786 254 R HA 0.000 4.341 4.340 0.002 0.000 0.208 254 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 254 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535