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 3f8v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRHCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.822 176.300 -0.797 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.662 32.600 -1.564 0.000 1.302 2 N N 1.408 119.714 118.700 -0.655 0.000 3.106 2 N HA 0.482 5.222 4.740 -0.001 0.000 0.253 2 N C -0.145 175.232 175.510 -0.221 0.000 1.506 2 N CA -0.751 52.146 53.050 -0.256 0.000 0.876 2 N CB 0.221 38.686 38.487 -0.037 0.000 1.452 2 N HN 0.500 nan 8.380 nan 0.000 0.542 3 I N -0.371 120.149 120.570 -0.083 0.000 2.286 3 I HA 0.062 4.232 4.170 -0.001 0.000 0.248 3 I C 1.052 176.987 176.117 -0.303 0.000 1.115 3 I CA 1.320 62.497 61.300 -0.205 0.000 1.392 3 I CB -0.546 37.272 38.000 -0.302 0.000 1.065 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 0.962 120.835 119.950 -0.128 0.000 2.113 4 F HA -0.134 4.392 4.527 -0.000 0.000 0.297 4 F C 2.490 178.335 175.800 0.074 0.000 1.103 4 F CA 1.695 59.666 58.000 -0.047 0.000 1.248 4 F CB -0.806 38.137 39.000 -0.094 0.000 0.999 4 F HN 0.092 nan 8.300 nan 0.000 0.475 5 E N -0.084 120.175 120.200 0.098 0.000 2.110 5 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 5 E C 2.202 178.740 176.600 -0.103 0.000 0.988 5 E CA 1.297 57.684 56.400 -0.023 0.000 0.804 5 E CB -0.289 29.327 29.700 -0.140 0.000 0.745 5 E HN 0.429 nan 8.360 nan 0.000 0.458 6 M N 0.636 120.089 119.600 -0.246 0.000 2.067 6 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 6 M C 2.106 178.323 176.300 -0.139 0.000 1.069 6 M CA 1.545 56.620 55.300 -0.375 0.000 1.117 6 M CB 0.018 32.333 32.600 -0.476 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.316 120.855 121.223 -0.086 0.000 2.217 7 L HA -0.163 4.177 4.340 -0.001 0.000 0.211 7 L C 2.584 179.410 176.870 -0.073 0.000 1.107 7 L CA 0.701 55.490 54.840 -0.085 0.000 0.783 7 L CB -0.538 41.404 42.059 -0.195 0.000 0.919 7 L HN 0.319 nan 8.230 nan 0.000 0.442 8 R N 0.981 121.474 120.500 -0.012 0.000 2.096 8 R HA -0.148 4.192 4.340 -0.001 0.000 0.235 8 R C 1.981 178.255 176.300 -0.043 0.000 1.127 8 R CA 1.682 57.719 56.100 -0.106 0.000 0.968 8 R CB -0.585 29.708 30.300 -0.011 0.000 0.861 8 R HN 0.264 nan 8.270 nan 0.000 0.440 9 I N 0.475 121.059 120.570 0.024 0.000 2.179 9 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 9 I C 1.453 177.619 176.117 0.082 0.000 1.088 9 I CA 1.682 63.027 61.300 0.075 0.000 1.357 9 I CB -0.296 37.815 38.000 0.185 0.000 1.051 9 I HN 0.181 nan 8.210 nan 0.000 0.409 10 D N 0.197 120.666 120.400 0.116 0.000 2.224 10 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 10 D C 2.038 178.385 176.300 0.079 0.000 0.965 10 D CA 0.978 55.051 54.000 0.122 0.000 0.852 10 D CB -0.015 40.891 40.800 0.177 0.000 0.947 10 D HN 0.342 nan 8.370 nan 0.000 0.494 11 E N -0.106 120.113 120.200 0.031 0.000 2.389 11 E HA 0.232 4.581 4.350 -0.001 0.000 0.199 11 E C 1.324 177.930 176.600 0.010 0.000 0.978 11 E CA 0.416 56.849 56.400 0.055 0.000 0.912 11 E CB 0.897 30.627 29.700 0.049 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.645 110.418 108.800 -0.045 0.000 2.750 12 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.228 12 G C -0.948 173.893 174.900 -0.098 0.000 1.367 12 G CA -0.116 44.939 45.100 -0.076 0.000 0.871 12 G HN 0.177 nan 8.290 nan 0.000 0.560 13 L N -0.200 120.963 121.223 -0.100 0.000 2.476 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.269 13 L C -0.200 176.621 176.870 -0.083 0.000 0.965 13 L CA -0.626 54.169 54.840 -0.075 0.000 0.845 13 L CB 1.742 43.762 42.059 -0.065 0.000 1.259 13 L HN 0.833 nan 8.230 nan 0.000 0.403 14 R N 5.164 125.636 120.500 -0.047 0.000 2.575 14 R HA 0.521 4.860 4.340 -0.001 0.000 0.293 14 R C -0.056 176.293 176.300 0.083 0.000 0.983 14 R CA -0.712 55.362 56.100 -0.044 0.000 0.887 14 R CB 1.998 32.145 30.300 -0.255 0.000 1.184 14 R HN 0.705 nan 8.270 nan 0.000 0.445 15 L N 1.607 122.866 121.223 0.060 0.000 2.607 15 L HA 0.234 4.574 4.340 -0.001 0.000 0.228 15 L C 0.022 176.945 176.870 0.088 0.000 1.123 15 L CA 0.649 55.531 54.840 0.071 0.000 0.890 15 L CB -0.007 42.075 42.059 0.038 0.000 1.103 15 L HN 0.350 nan 8.230 nan 0.000 0.468 16 K N 0.504 120.974 120.400 0.118 0.000 2.318 16 K HA 0.488 4.807 4.320 -0.001 0.000 0.249 16 K C -0.387 176.334 176.600 0.202 0.000 0.942 16 K CA -0.891 55.468 56.287 0.120 0.000 0.808 16 K CB 2.774 35.327 32.500 0.089 0.000 1.189 16 K HN -0.108 nan 8.250 nan 0.000 0.428 17 I N 3.506 124.162 120.570 0.143 0.000 2.826 17 I HA -0.130 4.039 4.170 -0.001 0.000 0.295 17 I C -0.177 176.094 176.117 0.255 0.000 1.213 17 I CA 0.534 61.920 61.300 0.143 0.000 1.436 17 I CB -0.339 37.680 38.000 0.031 0.000 1.348 17 I HN 0.570 nan 8.210 nan 0.000 0.570 18 Y N 4.515 124.911 120.300 0.160 0.000 2.669 18 Y HA 0.653 5.202 4.550 -0.001 0.000 0.335 18 Y C -1.090 174.917 175.900 0.178 0.000 1.116 18 Y CA -1.647 56.544 58.100 0.152 0.000 1.081 18 Y CB 0.888 39.403 38.460 0.091 0.000 1.297 18 Y HN 0.257 nan 8.280 nan 0.000 0.484 19 K N 2.212 122.722 120.400 0.184 0.000 2.183 19 K HA 0.210 4.529 4.320 -0.001 0.000 0.274 19 K C -0.818 175.847 176.600 0.108 0.000 1.009 19 K CA -0.832 55.453 56.287 -0.004 0.000 0.888 19 K CB 0.974 33.426 32.500 -0.081 0.000 1.078 19 K HN 0.823 nan 8.250 nan 0.000 0.459 20 D N 0.712 121.105 120.400 -0.012 0.000 2.356 20 D HA -0.090 4.550 4.640 -0.001 0.000 0.258 20 D C 1.126 177.453 176.300 0.045 0.000 1.279 20 D CA -0.145 53.914 54.000 0.099 0.000 1.016 20 D CB 0.065 40.909 40.800 0.073 0.000 1.107 20 D HN 0.566 nan 8.370 nan 0.000 0.544 21 T N -3.383 111.209 114.554 0.063 0.000 3.007 21 T HA -0.104 4.246 4.350 -0.001 0.000 0.270 21 T C 1.044 175.706 174.700 -0.063 0.000 1.107 21 T CA 0.757 62.868 62.100 0.018 0.000 1.118 21 T CB -0.201 68.698 68.868 0.052 0.000 0.889 21 T HN 0.371 nan 8.240 nan 0.000 0.506 22 E N 0.854 120.969 120.200 -0.142 0.000 2.479 22 E HA 0.248 4.598 4.350 -0.001 0.000 0.193 22 E C 1.553 177.784 176.600 -0.615 0.000 1.049 22 E CA 0.512 56.698 56.400 -0.357 0.000 0.870 22 E CB 0.154 29.611 29.700 -0.405 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 1.205 109.761 108.800 -0.407 0.000 2.132 23 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.234 23 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.234 23 G C -0.360 174.293 174.900 -0.411 0.000 0.989 23 G CA -0.055 44.817 45.100 -0.380 0.000 0.676 23 G HN 0.125 nan 8.290 nan 0.000 0.522 24 Y N -0.279 119.907 120.300 -0.190 0.000 2.342 24 Y HA 0.634 5.184 4.550 -0.001 0.000 0.334 24 Y C 0.674 176.431 175.900 -0.238 0.000 1.067 24 Y CA -2.212 55.751 58.100 -0.228 0.000 1.128 24 Y CB 0.579 38.967 38.460 -0.119 0.000 1.200 24 Y HN 0.165 nan 8.280 nan 0.000 0.464 25 Y N 1.559 121.904 120.300 0.075 0.000 2.632 25 Y HA 0.251 4.800 4.550 -0.001 0.000 0.329 25 Y C 0.729 176.548 175.900 -0.136 0.000 1.174 25 Y CA 0.284 58.354 58.100 -0.050 0.000 1.469 25 Y CB 0.118 38.568 38.460 -0.018 0.000 1.242 25 Y HN 0.499 nan 8.280 nan 0.000 0.540 26 T N 4.484 118.948 114.554 -0.150 0.000 2.864 26 T HA 0.709 5.059 4.350 -0.001 0.000 0.299 26 T C -1.188 173.302 174.700 -0.350 0.000 1.166 26 T CA -0.710 61.189 62.100 -0.334 0.000 1.007 26 T CB 2.049 70.548 68.868 -0.615 0.000 1.219 26 T HN 0.529 nan 8.240 nan 0.000 0.506 27 I N -0.438 120.100 120.570 -0.054 0.000 3.181 27 I HA 0.588 4.758 4.170 -0.001 0.000 0.311 27 I C 0.598 176.892 176.117 0.294 0.000 1.287 27 I CA 0.289 61.694 61.300 0.176 0.000 0.958 27 I CB 1.688 39.775 38.000 0.145 0.000 1.294 27 I HN 0.912 nan 8.210 nan 0.000 0.467 28 G N 4.048 113.020 108.800 0.288 0.000 2.531 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G C -0.144 174.857 174.900 0.168 0.000 1.159 28 G CA 0.300 45.511 45.100 0.186 0.000 0.969 28 G HN 0.714 nan 8.290 nan 0.000 0.554 29 I N 2.713 123.334 120.570 0.085 0.000 2.448 29 I HA 0.472 4.641 4.170 -0.001 0.000 0.284 29 I C 1.400 177.623 176.117 0.176 0.000 1.135 29 I CA 0.680 61.932 61.300 -0.079 0.000 1.207 29 I CB 0.213 37.818 38.000 -0.658 0.000 1.548 29 I HN 1.784 nan 8.210 nan 0.000 0.543 30 G N 2.823 111.809 108.800 0.310 0.000 2.249 30 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.273 30 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.273 30 G C 0.158 175.226 174.900 0.280 0.000 1.036 30 G CA 0.063 45.393 45.100 0.383 0.000 0.824 30 G HN 0.766 nan 8.290 nan 0.000 0.504 31 H N -0.318 118.845 119.070 0.154 0.000 3.004 31 H HA 0.489 5.045 4.556 -0.001 0.000 0.267 31 H C 0.743 176.063 175.328 -0.014 0.000 1.165 31 H CA -0.840 55.241 56.048 0.055 0.000 1.450 31 H CB 0.283 30.096 29.762 0.086 0.000 1.488 31 H HN 0.337 nan 8.280 nan 0.000 0.478 32 L N 5.659 126.636 121.223 -0.409 0.000 2.513 32 L HA 0.018 4.358 4.340 -0.001 0.000 0.272 32 L C -0.026 176.634 176.870 -0.348 0.000 1.187 32 L CA 0.567 55.230 54.840 -0.295 0.000 0.895 32 L CB 0.178 42.085 42.059 -0.253 0.000 1.147 32 L HN 0.857 nan 8.230 nan 0.000 0.483 33 L N 3.093 124.246 121.223 -0.116 0.000 2.200 33 L HA 0.226 4.566 4.340 -0.001 0.000 0.200 33 L C 0.828 177.673 176.870 -0.043 0.000 1.072 33 L CA 0.836 55.660 54.840 -0.027 0.000 0.787 33 L CB -0.070 42.023 42.059 0.056 0.000 0.957 33 L HN 0.814 nan 8.230 nan 0.000 0.459 34 T N -2.049 112.481 114.554 -0.040 0.000 2.831 34 T HA 0.168 4.517 4.350 -0.001 0.000 0.333 34 T C -0.484 174.133 174.700 -0.138 0.000 1.684 34 T CA -0.663 61.397 62.100 -0.066 0.000 1.049 34 T CB 1.374 70.246 68.868 0.007 0.000 1.518 34 T HN -0.023 nan 8.240 nan 0.000 0.491 35 K N 1.082 121.315 120.400 -0.278 0.000 2.404 35 K HA 0.191 4.511 4.320 -0.001 0.000 0.194 35 K C 0.905 177.441 176.600 -0.107 0.000 1.023 35 K CA -0.080 55.902 56.287 -0.508 0.000 1.094 35 K CB 0.311 32.371 32.500 -0.733 0.000 0.841 35 K HN 0.471 nan 8.250 nan 0.000 0.523 36 S N 2.312 118.010 115.700 -0.004 0.000 2.560 36 S HA 0.062 4.532 4.470 -0.001 0.000 0.284 36 S C -1.503 173.195 174.600 0.163 0.000 1.327 36 S CA -1.278 56.965 58.200 0.072 0.000 1.055 36 S CB 0.683 63.926 63.200 0.071 0.000 0.868 36 S HN 0.054 nan 8.310 nan 0.000 0.506 37 P HA 0.061 nan 4.420 nan 0.000 0.245 37 P C 0.054 177.527 177.300 0.287 0.000 1.212 37 P CA 0.117 63.317 63.100 0.166 0.000 0.774 37 P CB -0.048 31.709 31.700 0.095 0.000 0.999 38 S N 0.598 116.438 115.700 0.233 0.000 2.439 38 S HA 0.170 4.640 4.470 -0.001 0.000 0.282 38 S C 1.093 175.738 174.600 0.074 0.000 1.170 38 S CA -0.727 57.563 58.200 0.150 0.000 1.054 38 S CB 0.030 63.271 63.200 0.069 0.000 0.956 38 S HN -0.127 nan 8.310 nan 0.000 0.490 39 L N 6.121 127.311 121.223 -0.055 0.000 2.079 39 L HA -0.036 4.304 4.340 -0.001 0.000 0.210 39 L C 1.848 178.561 176.870 -0.261 0.000 1.081 39 L CA 1.884 56.451 54.840 -0.455 0.000 0.752 39 L CB -0.807 41.046 42.059 -0.344 0.000 0.896 39 L HN 0.656 nan 8.230 nan 0.000 0.433 40 N N 0.002 118.633 118.700 -0.114 0.000 2.188 40 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 40 N C 1.843 177.315 175.510 -0.064 0.000 1.018 40 N CA 1.386 54.389 53.050 -0.078 0.000 0.858 40 N CB -0.359 38.104 38.487 -0.039 0.000 0.989 40 N HN 0.513 nan 8.380 nan 0.000 0.426 41 A N 1.009 123.805 122.820 -0.040 0.000 1.933 41 A HA 0.002 4.321 4.320 -0.001 0.000 0.218 41 A C 2.355 179.920 177.584 -0.032 0.000 1.175 41 A CA 1.879 53.905 52.037 -0.019 0.000 0.628 41 A CB -0.726 18.282 19.000 0.012 0.000 0.814 41 A HN 0.310 nan 8.150 nan 0.000 0.444 42 A N -0.227 122.549 122.820 -0.075 0.000 1.898 42 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 42 A C 2.099 179.631 177.584 -0.086 0.000 1.181 42 A CA 1.762 53.748 52.037 -0.085 0.000 0.620 42 A CB -0.400 18.462 19.000 -0.230 0.000 0.819 42 A HN 0.541 nan 8.150 nan 0.000 0.442 43 K N -0.414 119.915 120.400 -0.118 0.000 2.097 43 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 43 K C 2.429 179.006 176.600 -0.039 0.000 1.049 43 K CA 1.322 57.564 56.287 -0.076 0.000 0.933 43 K CB -0.205 32.246 32.500 -0.082 0.000 0.717 43 K HN 0.446 nan 8.250 nan 0.000 0.442 44 S N 0.968 116.647 115.700 -0.034 0.000 2.356 44 S HA -0.157 4.312 4.470 -0.001 0.000 0.223 44 S C 1.811 176.408 174.600 -0.006 0.000 1.032 44 S CA 1.199 59.389 58.200 -0.018 0.000 1.005 44 S CB -0.094 63.096 63.200 -0.015 0.000 0.867 44 S HN 0.192 nan 8.310 nan 0.000 0.449 45 E N 0.893 121.092 120.200 -0.002 0.000 2.118 45 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 45 E C 2.064 178.684 176.600 0.033 0.000 0.992 45 E CA 0.872 57.283 56.400 0.019 0.000 0.804 45 E CB -0.649 29.066 29.700 0.024 0.000 0.741 45 E HN 0.482 nan 8.360 nan 0.000 0.458 46 L N 1.851 123.088 121.223 0.023 0.000 2.017 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 46 L C 1.524 178.397 176.870 0.005 0.000 1.073 46 L CA 1.958 56.812 54.840 0.023 0.000 0.745 46 L CB -0.535 41.531 42.059 0.012 0.000 0.894 46 L HN -0.094 nan 8.230 nan 0.000 0.432 47 D N -0.378 120.021 120.400 -0.001 0.000 2.117 47 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 47 D C 2.131 178.429 176.300 -0.002 0.000 0.987 47 D CA 1.415 55.412 54.000 -0.004 0.000 0.829 47 D CB -0.109 40.687 40.800 -0.007 0.000 0.961 47 D HN 0.412 nan 8.370 nan 0.000 0.460 48 K N 0.666 121.067 120.400 0.002 0.000 2.057 48 K HA -0.096 4.224 4.320 -0.001 0.000 0.207 48 K C 1.970 178.573 176.600 0.005 0.000 1.049 48 K CA 1.358 57.648 56.287 0.005 0.000 0.931 48 K CB -0.041 32.465 32.500 0.009 0.000 0.714 48 K HN 0.034 nan 8.250 nan 0.000 0.440 49 A N 0.968 123.793 122.820 0.007 0.000 1.930 49 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 49 A C 1.956 179.520 177.584 -0.033 0.000 1.175 49 A CA 1.163 53.194 52.037 -0.011 0.000 0.627 49 A CB -0.281 18.703 19.000 -0.025 0.000 0.815 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 I N -1.725 118.829 120.570 -0.027 0.000 2.867 50 I HA 0.120 4.290 4.170 -0.001 0.000 0.265 50 I C 1.771 177.880 176.117 -0.013 0.000 1.162 50 I CA 1.416 62.701 61.300 -0.025 0.000 1.471 50 I CB -1.329 36.658 38.000 -0.021 0.000 1.123 50 I HN 0.517 nan 8.210 nan 0.000 0.440 51 G N 2.825 111.619 108.800 -0.009 0.000 2.142 51 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.225 51 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.225 51 G C 0.308 175.205 174.900 -0.005 0.000 1.015 51 G CA 0.410 45.507 45.100 -0.006 0.000 0.716 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -1.774 118.723 120.500 -0.005 0.000 2.733 52 R HA 0.568 4.908 4.340 -0.001 0.000 0.272 52 R C -1.102 175.195 176.300 -0.005 0.000 1.029 52 R CA -1.104 54.994 56.100 -0.004 0.000 0.888 52 R CB 0.375 30.673 30.300 -0.004 0.000 1.251 52 R HN 0.014 nan 8.270 nan 0.000 0.464 53 N N 0.712 119.409 118.700 -0.005 0.000 2.415 53 N HA 0.130 4.869 4.740 -0.001 0.000 0.246 53 N C -0.216 175.291 175.510 -0.005 0.000 1.078 53 N CA -0.217 52.830 53.050 -0.006 0.000 0.942 53 N CB 0.824 39.308 38.487 -0.006 0.000 1.140 53 N HN 0.577 nan 8.380 nan 0.000 0.501 54 C N 1.951 121.247 119.300 -0.005 0.000 2.634 54 C HA 0.151 4.611 4.460 -0.001 0.000 0.268 54 C C 1.238 176.226 174.990 -0.003 0.000 1.322 54 C CA -0.461 58.555 59.018 -0.003 0.000 1.737 54 C CB -1.498 26.242 27.740 -0.001 0.000 1.976 54 C HN 0.848 nan 8.230 nan 0.000 0.547 55 N N 0.451 119.146 118.700 -0.009 0.000 2.714 55 N HA -0.146 4.593 4.740 -0.001 0.000 0.252 55 N C 0.831 176.334 175.510 -0.012 0.000 1.014 55 N CA 1.329 54.371 53.050 -0.012 0.000 0.735 55 N CB -1.204 37.278 38.487 -0.008 0.000 0.924 55 N HN 0.872 nan 8.380 nan 0.000 0.540 56 G N -2.703 106.089 108.800 -0.014 0.000 2.162 56 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.260 56 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.260 56 G C -0.105 174.805 174.900 0.017 0.000 0.976 56 G CA 0.396 45.491 45.100 -0.008 0.000 0.655 56 G HN 0.903 nan 8.290 nan 0.000 0.533 57 V N 1.785 121.710 119.914 0.018 0.000 2.638 57 V HA 0.763 4.882 4.120 -0.001 0.000 0.306 57 V C 0.404 176.511 176.094 0.023 0.000 1.052 57 V CA -0.412 61.904 62.300 0.027 0.000 0.885 57 V CB 1.844 33.679 31.823 0.021 0.000 0.999 57 V HN 0.739 nan 8.190 nan 0.000 0.424 58 I N 1.103 121.692 120.570 0.031 0.000 3.206 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.313 58 I C 0.254 176.386 176.117 0.024 0.000 1.103 58 I CA -0.657 60.657 61.300 0.024 0.000 0.985 58 I CB 2.575 40.589 38.000 0.024 0.000 1.240 58 I HN 0.641 nan 8.210 nan 0.000 0.464 59 T N -1.166 113.399 114.554 0.018 0.000 2.902 59 T HA 0.291 4.640 4.350 -0.001 0.000 0.280 59 T C 0.774 175.487 174.700 0.022 0.000 0.992 59 T CA -0.513 61.597 62.100 0.017 0.000 1.015 59 T CB 1.826 70.701 68.868 0.012 0.000 1.044 59 T HN 0.902 nan 8.240 nan 0.000 0.520 60 K N 0.236 120.648 120.400 0.019 0.000 2.063 60 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 60 K C 1.427 178.044 176.600 0.029 0.000 1.048 60 K CA 1.950 58.251 56.287 0.022 0.000 0.928 60 K CB -0.351 32.157 32.500 0.014 0.000 0.713 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.701 121.114 120.400 0.022 0.000 2.123 61 D HA -0.151 4.488 4.640 -0.001 0.000 0.196 61 D C 1.712 178.030 176.300 0.030 0.000 0.992 61 D CA 1.266 55.279 54.000 0.022 0.000 0.833 61 D CB -0.071 40.736 40.800 0.012 0.000 0.954 61 D HN 0.390 nan 8.370 nan 0.000 0.455 62 E N 0.390 120.604 120.200 0.023 0.000 2.072 62 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 62 E C 2.111 178.731 176.600 0.033 0.000 0.985 62 E CA 0.929 57.341 56.400 0.019 0.000 0.801 62 E CB -0.052 29.653 29.700 0.009 0.000 0.750 62 E HN 0.199 nan 8.360 nan 0.000 0.452 63 A N 1.477 124.325 122.820 0.047 0.000 1.908 63 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 63 A C 1.917 179.583 177.584 0.136 0.000 1.181 63 A CA 1.658 53.740 52.037 0.074 0.000 0.627 63 A CB -0.456 18.581 19.000 0.062 0.000 0.818 63 A HN 0.182 nan 8.150 nan 0.000 0.445 64 E N -0.662 119.619 120.200 0.134 0.000 2.150 64 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 64 E C 2.068 178.787 176.600 0.197 0.000 0.985 64 E CA 1.201 57.729 56.400 0.213 0.000 0.814 64 E CB -0.099 29.681 29.700 0.134 0.000 0.752 64 E HN 0.681 nan 8.360 nan 0.000 0.466 65 K N 1.111 121.577 120.400 0.110 0.000 2.025 65 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 65 K C 2.116 178.775 176.600 0.099 0.000 1.049 65 K CA 0.873 57.206 56.287 0.077 0.000 0.933 65 K CB -0.014 32.507 32.500 0.034 0.000 0.714 65 K HN 0.075 nan 8.250 nan 0.000 0.438 66 L N 0.312 121.584 121.223 0.081 0.000 2.083 66 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 66 L C 2.484 179.512 176.870 0.264 0.000 1.083 66 L CA 0.935 55.806 54.840 0.052 0.000 0.752 66 L CB -0.524 41.443 42.059 -0.154 0.000 0.899 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 F N 1.185 121.237 119.950 0.170 0.000 2.134 67 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 67 F C 2.243 178.244 175.800 0.335 0.000 1.097 67 F CA 1.835 60.011 58.000 0.293 0.000 1.264 67 F CB -0.678 38.482 39.000 0.266 0.000 1.001 67 F HN 0.129 nan 8.300 nan 0.000 0.479 68 N N -0.591 118.253 118.700 0.240 0.000 2.188 68 N HA -0.210 4.529 4.740 -0.001 0.000 0.184 68 N C 1.866 177.461 175.510 0.143 0.000 1.018 68 N CA 1.001 54.157 53.050 0.176 0.000 0.858 68 N CB -0.072 38.464 38.487 0.081 0.000 0.989 68 N HN 0.461 nan 8.380 nan 0.000 0.426 69 Q N 0.119 119.999 119.800 0.133 0.000 2.096 69 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 69 Q C 1.160 177.232 176.000 0.120 0.000 0.982 69 Q CA 1.392 57.257 55.803 0.104 0.000 0.850 69 Q CB 0.025 28.813 28.738 0.084 0.000 0.901 69 Q HN 0.446 nan 8.270 nan 0.000 0.422 70 D N -0.183 120.335 120.400 0.196 0.000 2.117 70 D HA -0.106 4.533 4.640 -0.001 0.000 0.198 70 D C 1.985 178.401 176.300 0.193 0.000 0.982 70 D CA 0.817 54.934 54.000 0.195 0.000 0.828 70 D CB -0.106 40.876 40.800 0.303 0.000 0.967 70 D HN 0.041 nan 8.370 nan 0.000 0.464 71 V N 1.301 121.316 119.914 0.168 0.000 2.307 71 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 71 V C 2.229 178.313 176.094 -0.017 0.000 1.045 71 V CA 1.684 63.977 62.300 -0.010 0.000 1.024 71 V CB -0.378 31.171 31.823 -0.456 0.000 0.651 71 V HN 0.163 nan 8.190 nan 0.000 0.449 72 D N 0.462 120.874 120.400 0.019 0.000 2.092 72 D HA -0.188 4.452 4.640 -0.001 0.000 0.193 72 D C 2.175 178.474 176.300 -0.001 0.000 0.994 72 D CA 1.895 55.907 54.000 0.020 0.000 0.828 72 D CB 0.034 40.862 40.800 0.046 0.000 0.963 72 D HN 0.380 nan 8.370 nan 0.000 0.450 73 A N 0.836 123.663 122.820 0.012 0.000 1.933 73 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 73 A C 2.413 179.980 177.584 -0.028 0.000 1.175 73 A CA 2.319 54.352 52.037 -0.007 0.000 0.628 73 A CB -0.752 18.251 19.000 0.005 0.000 0.814 73 A HN 0.337 nan 8.150 nan 0.000 0.444 74 A N -0.508 122.304 122.820 -0.014 0.000 1.877 74 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 74 A C 2.243 179.775 177.584 -0.087 0.000 1.186 74 A CA 1.853 53.874 52.037 -0.026 0.000 0.620 74 A CB -0.950 18.080 19.000 0.050 0.000 0.822 74 A HN 0.382 nan 8.150 nan 0.000 0.443 75 V N 0.212 120.065 119.914 -0.102 0.000 2.295 75 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 75 V C 2.729 178.706 176.094 -0.195 0.000 1.049 75 V CA 2.016 64.203 62.300 -0.189 0.000 1.024 75 V CB -0.809 30.936 31.823 -0.130 0.000 0.648 75 V HN 0.446 nan 8.190 nan 0.000 0.447 76 R N 0.581 121.013 120.500 -0.114 0.000 2.105 76 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 76 R C 2.407 178.645 176.300 -0.104 0.000 1.135 76 R CA 1.573 57.616 56.100 -0.095 0.000 0.967 76 R CB -1.454 28.814 30.300 -0.054 0.000 0.861 76 R HN 0.587 nan 8.270 nan 0.000 0.442 77 G N 0.895 109.636 108.800 -0.098 0.000 2.402 77 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.216 77 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.216 77 G C 1.659 176.491 174.900 -0.114 0.000 1.162 77 G CA 0.417 45.464 45.100 -0.088 0.000 0.777 77 G HN 0.230 nan 8.290 nan 0.000 0.539 78 I N 0.520 120.986 120.570 -0.174 0.000 2.151 78 I HA -0.181 3.989 4.170 -0.001 0.000 0.243 78 I C 2.581 178.570 176.117 -0.214 0.000 1.080 78 I CA 0.904 62.069 61.300 -0.225 0.000 1.339 78 I CB -0.137 37.620 38.000 -0.406 0.000 1.039 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.167 120.911 121.223 -0.241 0.000 2.362 79 L HA -0.119 4.221 4.340 -0.001 0.000 0.219 79 L C 2.225 179.044 176.870 -0.086 0.000 1.134 79 L CA 0.936 55.678 54.840 -0.164 0.000 0.807 79 L CB -0.414 41.553 42.059 -0.153 0.000 0.927 79 L HN 0.174 nan 8.230 nan 0.000 0.447 80 R N -0.672 119.781 120.500 -0.078 0.000 2.334 80 R HA 0.074 4.414 4.340 -0.001 0.000 0.216 80 R C 0.523 176.799 176.300 -0.039 0.000 0.905 80 R CA -0.159 55.912 56.100 -0.048 0.000 1.064 80 R CB 0.113 30.386 30.300 -0.045 0.000 1.046 80 R HN 0.150 nan 8.270 nan 0.000 0.508 81 N N 0.525 119.198 118.700 -0.045 0.000 2.437 81 N HA 0.119 4.859 4.740 -0.001 0.000 0.259 81 N C 0.344 175.845 175.510 -0.015 0.000 0.983 81 N CA 0.008 53.040 53.050 -0.029 0.000 0.937 81 N CB 1.758 40.224 38.487 -0.035 0.000 1.122 81 N HN 0.034 nan 8.380 nan 0.000 0.499 82 A N 4.455 127.271 122.820 -0.007 0.000 2.070 82 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 82 A C 1.792 179.381 177.584 0.009 0.000 1.159 82 A CA 1.274 53.312 52.037 0.002 0.000 0.656 82 A CB -0.058 18.943 19.000 0.001 0.000 0.800 82 A HN 0.769 nan 8.150 nan 0.000 0.453 83 K N -0.852 119.554 120.400 0.009 0.000 2.305 83 K HA 0.211 4.530 4.320 -0.001 0.000 0.199 83 K C 1.278 177.894 176.600 0.027 0.000 1.047 83 K CA 0.699 56.997 56.287 0.018 0.000 0.976 83 K CB -0.013 32.498 32.500 0.018 0.000 0.765 83 K HN 0.468 nan 8.250 nan 0.000 0.474 84 L N -0.118 121.119 121.223 0.023 0.000 2.577 84 L HA 0.107 4.446 4.340 -0.001 0.000 0.225 84 L C 2.296 179.207 176.870 0.067 0.000 1.053 84 L CA 0.118 54.982 54.840 0.040 0.000 0.866 84 L CB -0.084 41.980 42.059 0.008 0.000 1.132 84 L HN -0.015 nan 8.230 nan 0.000 0.486 85 K N 1.197 121.619 120.400 0.037 0.000 2.032 85 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 85 K C -0.629 176.041 176.600 0.116 0.000 1.048 85 K CA 1.589 57.912 56.287 0.059 0.000 0.927 85 K CB -0.627 31.885 32.500 0.020 0.000 0.712 85 K HN 0.127 nan 8.250 nan 0.000 0.441 86 P HA -0.156 nan 4.420 nan 0.000 0.216 86 P C 1.558 178.921 177.300 0.106 0.000 1.153 86 P CA 0.864 64.014 63.100 0.083 0.000 0.848 86 P CB -0.044 31.686 31.700 0.051 0.000 0.787 87 V N -1.330 118.652 119.914 0.113 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.254 178.465 176.094 0.195 0.000 1.045 87 V CA 1.642 64.016 62.300 0.123 0.000 1.024 87 V CB -1.253 30.628 31.823 0.096 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.449 121.809 120.300 0.100 0.000 2.128 88 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 88 Y C 2.312 178.334 175.900 0.202 0.000 1.154 88 Y CA 2.479 60.658 58.100 0.132 0.000 1.149 88 Y CB -0.370 38.089 38.460 -0.001 0.000 0.976 88 Y HN 0.395 nan 8.280 nan 0.000 0.505 89 D N -0.901 119.657 120.400 0.264 0.000 2.218 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.204 89 D C 2.345 178.726 176.300 0.135 0.000 0.976 89 D CA 1.478 55.595 54.000 0.195 0.000 0.853 89 D CB -0.421 40.472 40.800 0.155 0.000 0.939 89 D HN 0.492 nan 8.370 nan 0.000 0.481 90 S N -0.654 115.116 115.700 0.116 0.000 2.489 90 S HA 0.012 4.482 4.470 -0.001 0.000 0.228 90 S C 0.988 175.635 174.600 0.079 0.000 0.995 90 S CA -0.089 58.161 58.200 0.084 0.000 0.934 90 S CB -0.100 63.143 63.200 0.072 0.000 0.771 90 S HN 0.091 nan 8.310 nan 0.000 0.522 91 L N 2.930 124.188 121.223 0.058 0.000 2.399 91 L HA 0.384 4.724 4.340 -0.001 0.000 0.265 91 L C 0.487 177.165 176.870 -0.319 0.000 1.089 91 L CA -0.981 53.839 54.840 -0.034 0.000 0.802 91 L CB 0.575 42.632 42.059 -0.003 0.000 1.180 91 L HN 0.370 nan 8.230 nan 0.000 0.454 92 D N 1.137 121.353 120.400 -0.306 0.000 2.360 92 D HA 0.048 4.688 4.640 -0.001 0.000 0.242 92 D C 0.722 176.614 176.300 -0.679 0.000 1.184 92 D CA -0.140 53.620 54.000 -0.400 0.000 0.930 92 D CB 1.537 42.191 40.800 -0.244 0.000 1.161 92 D HN 0.586 nan 8.370 nan 0.000 0.447 93 A N 1.190 123.709 122.820 -0.502 0.000 1.972 93 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 93 A C 2.307 179.758 177.584 -0.223 0.000 1.169 93 A CA 1.123 52.948 52.037 -0.353 0.000 0.635 93 A CB -0.674 18.273 19.000 -0.088 0.000 0.810 93 A HN 0.453 nan 8.150 nan 0.000 0.446 94 V N -0.057 119.683 119.914 -0.291 0.000 2.323 94 V HA -0.226 3.893 4.120 -0.001 0.000 0.244 94 V C 2.556 178.354 176.094 -0.494 0.000 1.041 94 V CA 2.092 64.119 62.300 -0.456 0.000 1.025 94 V CB -0.771 30.653 31.823 -0.665 0.000 0.656 94 V HN 0.528 nan 8.190 nan 0.000 0.451 95 R N -0.941 119.308 120.500 -0.419 0.000 2.148 95 R HA -0.103 4.236 4.340 -0.001 0.000 0.227 95 R C 2.179 178.391 176.300 -0.147 0.000 1.103 95 R CA 1.276 57.188 56.100 -0.313 0.000 0.983 95 R CB -0.489 29.705 30.300 -0.177 0.000 0.874 95 R HN 0.674 nan 8.270 nan 0.000 0.451 96 H N -0.469 118.471 119.070 -0.217 0.000 2.357 96 H HA -0.213 4.342 4.556 -0.001 0.000 0.296 96 H C 2.257 177.564 175.328 -0.036 0.000 1.108 96 H CA 1.337 57.273 56.048 -0.187 0.000 1.273 96 H CB -0.037 29.564 29.762 -0.269 0.000 1.367 96 H HN 0.250 nan 8.280 nan 0.000 0.498 97 C N 0.471 119.783 119.300 0.020 0.000 2.425 97 C HA -0.124 4.336 4.460 -0.001 0.000 0.277 97 C C 3.125 178.037 174.990 -0.130 0.000 1.280 97 C CA 0.739 59.753 59.018 -0.008 0.000 1.744 97 C CB -1.057 26.739 27.740 0.092 0.000 1.989 97 C HN 0.658 nan 8.230 nan 0.000 0.491 98 A N 0.123 122.723 122.820 -0.366 0.000 1.902 98 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 98 A C 2.047 179.417 177.584 -0.357 0.000 1.181 98 A CA 1.726 53.383 52.037 -0.633 0.000 0.623 98 A CB -0.625 17.437 19.000 -1.564 0.000 0.818 98 A HN 0.493 nan 8.150 nan 0.000 0.443 99 L N -0.146 121.034 121.223 -0.071 0.000 2.056 99 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 99 L C 2.229 179.169 176.870 0.116 0.000 1.078 99 L CA 1.566 56.548 54.840 0.236 0.000 0.749 99 L CB -0.396 41.908 42.059 0.408 0.000 0.901 99 L HN 0.434 nan 8.230 nan 0.000 0.433 100 I N -0.285 120.351 120.570 0.109 0.000 2.264 100 I HA -0.311 3.859 4.170 -0.001 0.000 0.248 100 I C 2.366 178.521 176.117 0.064 0.000 1.111 100 I CA 1.326 62.666 61.300 0.066 0.000 1.382 100 I CB -0.626 37.398 38.000 0.040 0.000 1.060 100 I HN 0.435 nan 8.210 nan 0.000 0.418 101 N N 1.401 120.115 118.700 0.024 0.000 2.069 101 N HA -0.194 4.546 4.740 -0.001 0.000 0.191 101 N C 1.957 177.532 175.510 0.108 0.000 1.031 101 N CA 1.778 54.861 53.050 0.054 0.000 0.852 101 N CB -0.103 38.404 38.487 0.032 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.019 119.589 119.600 0.012 0.000 2.108 102 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 102 M C 2.232 178.480 176.300 -0.086 0.000 1.066 102 M CA 1.167 56.378 55.300 -0.150 0.000 1.107 102 M CB -0.228 32.154 32.600 -0.364 0.000 1.356 102 M HN -0.048 nan 8.290 nan 0.000 0.406 103 V N -0.191 119.713 119.914 -0.016 0.000 2.358 103 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 103 V C 2.114 178.246 176.094 0.062 0.000 1.047 103 V CA 1.745 64.044 62.300 -0.001 0.000 1.035 103 V CB -0.782 31.039 31.823 -0.003 0.000 0.658 103 V HN 0.349 nan 8.190 nan 0.000 0.452 104 F N 0.726 120.666 119.950 -0.017 0.000 2.126 104 F HA -0.275 4.251 4.527 -0.001 0.000 0.299 104 F C 2.582 178.405 175.800 0.038 0.000 1.096 104 F CA 2.474 60.487 58.000 0.023 0.000 1.255 104 F CB -0.194 38.838 39.000 0.054 0.000 0.997 104 F HN 0.144 nan 8.300 nan 0.000 0.479 105 Q N -0.120 119.854 119.800 0.290 0.000 2.096 105 Q HA -0.159 4.180 4.340 -0.001 0.000 0.197 105 Q C 1.908 177.968 176.000 0.101 0.000 0.964 105 Q CA 1.884 57.824 55.803 0.228 0.000 0.838 105 Q CB -0.039 28.858 28.738 0.265 0.000 0.906 105 Q HN 0.633 nan 8.270 nan 0.000 0.444 106 M N -2.802 116.814 119.600 0.026 0.000 2.300 106 M HA 0.423 4.903 4.480 -0.001 0.000 0.313 106 M C 0.434 176.728 176.300 -0.009 0.000 0.988 106 M CA 0.397 55.705 55.300 0.014 0.000 1.012 106 M CB 1.538 34.130 32.600 -0.014 0.000 1.586 106 M HN 0.091 nan 8.290 nan 0.000 0.562 107 G N 1.704 110.484 108.800 -0.033 0.000 2.758 107 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.686 107 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.686 107 G C -0.219 174.661 174.900 -0.033 0.000 1.389 107 G CA 0.004 45.077 45.100 -0.044 0.000 0.845 107 G HN 0.540 nan 8.290 nan 0.000 0.572 108 E N -0.386 119.793 120.200 -0.035 0.000 2.077 108 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 108 E C 2.748 179.344 176.600 -0.007 0.000 0.989 108 E CA 1.774 58.158 56.400 -0.027 0.000 0.800 108 E CB -0.145 29.536 29.700 -0.031 0.000 0.746 108 E HN 0.576 nan 8.360 nan 0.000 0.452 109 T N 0.117 114.669 114.554 -0.003 0.000 2.746 109 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 109 T C 1.851 176.574 174.700 0.040 0.000 1.039 109 T CA 1.220 63.327 62.100 0.012 0.000 1.142 109 T CB -0.548 68.323 68.868 0.005 0.000 0.866 109 T HN 0.376 nan 8.240 nan 0.000 0.444 110 G N 1.005 109.831 108.800 0.043 0.000 2.421 110 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G C 1.692 176.692 174.900 0.167 0.000 1.171 110 G CA 0.953 46.111 45.100 0.096 0.000 0.775 110 G HN 0.445 nan 8.290 nan 0.000 0.543 111 V N 1.523 121.472 119.914 0.059 0.000 2.427 111 V HA -0.066 4.054 4.120 -0.001 0.000 0.248 111 V C 3.264 179.429 176.094 0.120 0.000 1.051 111 V CA 1.778 64.084 62.300 0.010 0.000 1.048 111 V CB -0.733 31.019 31.823 -0.120 0.000 0.666 111 V HN 0.462 nan 8.190 nan 0.000 0.456 112 A N 0.606 123.475 122.820 0.081 0.000 2.125 112 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 112 A C 2.264 179.905 177.584 0.096 0.000 1.156 112 A CA 1.491 53.572 52.037 0.072 0.000 0.671 112 A CB -0.818 18.204 19.000 0.036 0.000 0.794 112 A HN 0.546 nan 8.150 nan 0.000 0.459 113 G N -1.825 107.051 108.800 0.127 0.000 2.650 113 G HA2 0.057 4.016 3.960 -0.001 0.000 0.214 113 G HA3 0.057 4.016 3.960 -0.001 0.000 0.214 113 G C 0.505 175.435 174.900 0.049 0.000 1.136 113 G CA 0.042 45.183 45.100 0.068 0.000 0.789 113 G HN 0.400 nan 8.290 nan 0.000 0.536 114 F N 2.221 122.157 119.950 -0.023 0.000 2.818 114 F HA 0.180 4.705 4.527 -0.002 0.000 0.303 114 F C 2.128 177.913 175.800 -0.025 0.000 1.250 114 F CA -0.091 57.896 58.000 -0.022 0.000 1.409 114 F CB -0.565 38.408 39.000 -0.044 0.000 1.183 114 F HN -0.051 nan 8.300 nan 0.000 0.534 115 T N -0.611 113.992 114.554 0.083 0.000 2.665 115 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 115 T C 2.024 176.745 174.700 0.035 0.000 1.035 115 T CA 1.799 63.927 62.100 0.047 0.000 1.151 115 T CB -0.100 68.778 68.868 0.016 0.000 0.862 115 T HN 0.341 nan 8.240 nan 0.000 0.438 116 N N 0.949 119.662 118.700 0.022 0.000 2.188 116 N HA -0.008 4.731 4.740 -0.001 0.000 0.184 116 N C 2.199 177.722 175.510 0.023 0.000 1.018 116 N CA 0.975 54.032 53.050 0.011 0.000 0.858 116 N CB -0.481 38.003 38.487 -0.004 0.000 0.989 116 N HN 0.290 nan 8.380 nan 0.000 0.426 117 S N 1.390 117.131 115.700 0.069 0.000 2.368 117 S HA 0.056 4.526 4.470 -0.001 0.000 0.224 117 S C 2.169 176.764 174.600 -0.008 0.000 1.029 117 S CA 0.538 58.775 58.200 0.062 0.000 0.988 117 S CB -0.213 63.093 63.200 0.176 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.082 122.314 121.223 0.015 0.000 2.083 118 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 118 L C 2.739 179.595 176.870 -0.023 0.000 1.083 118 L CA 1.263 56.092 54.840 -0.017 0.000 0.752 118 L CB -0.466 41.606 42.059 0.022 0.000 0.899 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 R N 0.431 120.921 120.500 -0.016 0.000 2.073 119 R HA -0.174 4.165 4.340 -0.001 0.000 0.234 119 R C 2.338 178.599 176.300 -0.064 0.000 1.134 119 R CA 1.600 57.681 56.100 -0.032 0.000 0.952 119 R CB -0.158 30.128 30.300 -0.024 0.000 0.850 119 R HN 0.282 nan 8.270 nan 0.000 0.433 120 M N 0.439 119.999 119.600 -0.066 0.000 2.159 120 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 120 M C 2.228 178.431 176.300 -0.161 0.000 1.063 120 M CA 1.471 56.709 55.300 -0.103 0.000 1.110 120 M CB -0.183 32.377 32.600 -0.067 0.000 1.374 120 M HN 0.195 nan 8.290 nan 0.000 0.411 121 L N -0.294 120.861 121.223 -0.113 0.000 2.017 121 L HA -0.244 4.096 4.340 -0.001 0.000 0.208 121 L C 2.659 179.453 176.870 -0.128 0.000 1.073 121 L CA 1.482 56.277 54.840 -0.074 0.000 0.745 121 L CB -0.714 41.313 42.059 -0.054 0.000 0.894 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.035 119.717 119.800 -0.080 0.000 2.135 122 Q HA -0.265 4.075 4.340 -0.001 0.000 0.204 122 Q C 2.089 178.003 176.000 -0.143 0.000 0.981 122 Q CA 1.592 57.356 55.803 -0.065 0.000 0.856 122 Q CB 0.059 28.780 28.738 -0.029 0.000 0.902 122 Q HN 0.541 nan 8.270 nan 0.000 0.425 123 Q N -0.182 119.499 119.800 -0.198 0.000 2.472 123 Q HA -0.021 4.318 4.340 -0.001 0.000 0.208 123 Q C -0.301 175.454 176.000 -0.407 0.000 0.958 123 Q CA 0.390 56.053 55.803 -0.232 0.000 0.932 123 Q CB 0.351 28.977 28.738 -0.185 0.000 1.007 123 Q HN 0.214 nan 8.270 nan 0.000 0.508 124 K N 0.319 120.296 120.400 -0.704 0.000 3.117 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.269 124 K C -0.696 175.130 176.600 -1.290 0.000 1.098 124 K CA 0.473 55.874 56.287 -1.477 0.000 0.785 124 K CB -1.245 30.698 32.500 -0.928 0.000 1.242 124 K HN 0.252 nan 8.250 nan 0.000 0.491 125 R N 0.254 120.301 120.500 -0.755 0.000 3.657 125 R HA 0.085 4.424 4.340 -0.001 0.000 0.220 125 R C 0.640 176.815 176.300 -0.208 0.000 1.548 125 R CA -0.242 55.623 56.100 -0.391 0.000 1.465 125 R CB -0.167 30.004 30.300 -0.215 0.000 1.330 125 R HN 0.305 nan 8.270 nan 0.000 0.707 126 W N 0.402 121.699 121.300 -0.005 0.000 2.381 126 W HA -0.127 4.534 4.660 0.001 0.000 0.301 126 W C 1.253 177.779 176.519 0.012 0.000 1.205 126 W CA 0.271 57.620 57.345 0.006 0.000 1.285 126 W CB 0.130 29.601 29.460 0.018 0.000 1.133 126 W HN 0.365 nan 8.180 nan 0.000 0.521 127 D N 0.154 120.684 120.400 0.218 0.000 2.149 127 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 127 D C 1.774 178.125 176.300 0.086 0.000 0.972 127 D CA 1.278 55.359 54.000 0.135 0.000 0.835 127 D CB -0.398 40.458 40.800 0.094 0.000 0.966 127 D HN 0.235 nan 8.370 nan 0.000 0.476 128 E N 0.417 120.647 120.200 0.050 0.000 2.077 128 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 128 E C 2.075 178.694 176.600 0.031 0.000 0.989 128 E CA 0.977 57.389 56.400 0.021 0.000 0.800 128 E CB -0.050 29.642 29.700 -0.014 0.000 0.746 128 E HN 0.201 nan 8.360 nan 0.000 0.452 129 A N 1.470 124.318 122.820 0.047 0.000 1.902 129 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 129 A C 2.389 180.023 177.584 0.084 0.000 1.181 129 A CA 1.711 53.778 52.037 0.049 0.000 0.623 129 A CB -0.659 18.372 19.000 0.053 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.443 130 A N -0.575 122.317 122.820 0.121 0.000 1.902 130 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 130 A C 2.237 179.863 177.584 0.071 0.000 1.181 130 A CA 1.828 53.944 52.037 0.131 0.000 0.623 130 A CB -0.974 18.110 19.000 0.141 0.000 0.818 130 A HN 0.398 nan 8.150 nan 0.000 0.443 131 V N 1.116 121.054 119.914 0.039 0.000 2.343 131 V HA -0.270 3.849 4.120 -0.001 0.000 0.247 131 V C 2.504 178.594 176.094 -0.008 0.000 1.051 131 V CA 2.181 64.477 62.300 -0.007 0.000 1.036 131 V CB -0.910 30.911 31.823 -0.003 0.000 0.654 131 V HN 0.742 nan 8.190 nan 0.000 0.451 132 N N 0.086 118.804 118.700 0.029 0.000 2.188 132 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 132 N C 1.890 177.471 175.510 0.118 0.000 1.018 132 N CA 1.228 54.305 53.050 0.046 0.000 0.858 132 N CB -0.043 38.470 38.487 0.045 0.000 0.989 132 N HN 0.424 nan 8.380 nan 0.000 0.426 133 L N 0.840 122.177 121.223 0.189 0.000 2.127 133 L HA -0.124 4.215 4.340 -0.001 0.000 0.211 133 L C 2.444 179.546 176.870 0.386 0.000 1.089 133 L CA 1.188 56.272 54.840 0.407 0.000 0.757 133 L CB -0.330 41.981 42.059 0.420 0.000 0.899 133 L HN 0.172 nan 8.230 nan 0.000 0.434 134 A N -0.566 122.275 122.820 0.034 0.000 2.119 134 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 134 A C 1.303 178.748 177.584 -0.231 0.000 1.153 134 A CA 0.629 52.413 52.037 -0.421 0.000 0.692 134 A CB -0.235 18.221 19.000 -0.907 0.000 0.799 134 A HN 0.256 nan 8.150 nan 0.000 0.458 135 K N 1.857 122.232 120.400 -0.042 0.000 2.480 135 K HA 0.235 4.555 4.320 -0.001 0.000 0.241 135 K C -0.604 176.024 176.600 0.047 0.000 1.261 135 K CA 0.247 56.528 56.287 -0.010 0.000 1.193 135 K CB -0.194 32.292 32.500 -0.023 0.000 1.598 135 K HN 0.496 nan 8.250 nan 0.000 0.278 136 S N -1.165 114.618 115.700 0.139 0.000 2.547 136 S HA 0.265 4.735 4.470 -0.001 0.000 0.270 136 S C 0.526 175.278 174.600 0.254 0.000 1.150 136 S CA -1.182 57.133 58.200 0.192 0.000 0.850 136 S CB 1.942 65.404 63.200 0.436 0.000 1.118 136 S HN 0.484 nan 8.310 nan 0.000 0.461 137 R N 0.040 120.666 120.500 0.210 0.000 2.091 137 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 137 R C 1.827 178.320 176.300 0.321 0.000 1.136 137 R CA 2.242 58.471 56.100 0.216 0.000 0.959 137 R CB -0.502 29.898 30.300 0.166 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.437 138 W N 0.698 122.138 121.300 0.234 0.000 2.302 138 W HA -0.322 4.338 4.660 0.000 0.000 0.320 138 W C 1.943 178.600 176.519 0.230 0.000 1.241 138 W CA 2.011 59.509 57.345 0.256 0.000 1.264 138 W CB -1.111 28.580 29.460 0.384 0.000 1.154 138 W HN 0.230 nan 8.180 nan 0.000 0.483 139 Y N 1.415 121.725 120.300 0.017 0.000 2.242 139 Y HA -0.221 4.329 4.550 -0.001 0.000 0.291 139 Y C 2.183 178.009 175.900 -0.123 0.000 1.137 139 Y CA 2.650 60.595 58.100 -0.258 0.000 1.181 139 Y CB -0.858 37.538 38.460 -0.105 0.000 0.989 139 Y HN 0.017 nan 8.280 nan 0.000 0.527 140 N N -0.597 118.182 118.700 0.131 0.000 2.142 140 N HA -0.170 4.569 4.740 -0.001 0.000 0.186 140 N C 1.632 177.120 175.510 -0.037 0.000 1.023 140 N CA 1.497 54.577 53.050 0.050 0.000 0.852 140 N CB -0.088 38.465 38.487 0.109 0.000 0.998 140 N HN 0.335 nan 8.380 nan 0.000 0.424 141 Q N -0.594 119.206 119.800 -0.000 0.000 2.212 141 Q HA 0.072 4.412 4.340 -0.001 0.000 0.199 141 Q C 0.373 176.341 176.000 -0.052 0.000 0.950 141 Q CA 0.977 56.779 55.803 -0.002 0.000 0.863 141 Q CB 0.122 28.897 28.738 0.062 0.000 0.944 141 Q HN 0.436 nan 8.270 nan 0.000 0.465 142 T N -1.765 112.718 114.554 -0.118 0.000 3.504 142 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 142 T C -2.278 172.206 174.700 -0.361 0.000 1.530 142 T CA -1.532 60.470 62.100 -0.163 0.000 1.652 142 T CB 1.358 70.195 68.868 -0.051 0.000 0.895 142 T HN -0.099 nan 8.240 nan 0.000 0.674 143 P HA -0.050 nan 4.420 nan 0.000 0.217 143 P C 1.123 178.123 177.300 -0.500 0.000 1.151 143 P CA 0.939 63.626 63.100 -0.689 0.000 0.828 143 P CB 0.268 31.599 31.700 -0.614 0.000 0.788 144 N N -0.064 118.458 118.700 -0.297 0.000 2.142 144 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 144 N C 2.028 177.424 175.510 -0.190 0.000 1.023 144 N CA 0.865 53.787 53.050 -0.213 0.000 0.852 144 N CB -0.790 37.609 38.487 -0.146 0.000 0.998 144 N HN 0.153 nan 8.380 nan 0.000 0.424 145 R N 0.844 121.247 120.500 -0.160 0.000 2.081 145 R HA -0.002 4.338 4.340 -0.001 0.000 0.235 145 R C 1.929 178.162 176.300 -0.112 0.000 1.131 145 R CA 1.352 57.409 56.100 -0.072 0.000 0.960 145 R CB -0.215 30.101 30.300 0.026 0.000 0.856 145 R HN 0.163 nan 8.270 nan 0.000 0.436 146 A N 1.357 123.943 122.820 -0.390 0.000 1.908 146 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 146 A C 2.013 179.440 177.584 -0.261 0.000 1.181 146 A CA 1.662 53.261 52.037 -0.731 0.000 0.627 146 A CB -0.337 17.796 19.000 -1.445 0.000 0.818 146 A HN 0.357 nan 8.150 nan 0.000 0.445 147 K N -0.638 119.649 120.400 -0.189 0.000 2.097 147 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 147 K C 2.319 178.913 176.600 -0.011 0.000 1.049 147 K CA 1.481 57.755 56.287 -0.022 0.000 0.933 147 K CB -0.183 32.285 32.500 -0.053 0.000 0.717 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.372 120.829 120.500 -0.071 0.000 2.073 148 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 148 R C 2.325 178.685 176.300 0.101 0.000 1.134 148 R CA 1.278 57.315 56.100 -0.106 0.000 0.952 148 R CB -0.466 29.603 30.300 -0.385 0.000 0.850 148 R HN 0.013 nan 8.270 nan 0.000 0.433 149 V N 1.491 121.524 119.914 0.199 0.000 2.295 149 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 149 V C 2.280 178.512 176.094 0.230 0.000 1.049 149 V CA 1.726 64.177 62.300 0.252 0.000 1.024 149 V CB -0.385 31.709 31.823 0.451 0.000 0.648 149 V HN 0.273 nan 8.190 nan 0.000 0.447 150 I N -0.122 120.640 120.570 0.320 0.000 2.226 150 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 150 I C 2.542 178.795 176.117 0.226 0.000 1.100 150 I CA 1.790 63.312 61.300 0.370 0.000 1.374 150 I CB -0.625 37.552 38.000 0.295 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N 0.094 114.722 114.554 0.124 0.000 2.759 151 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 151 T C 1.879 176.580 174.700 0.002 0.000 1.042 151 T CA 2.012 64.147 62.100 0.058 0.000 1.140 151 T CB -0.315 68.568 68.868 0.025 0.000 0.864 151 T HN 0.399 nan 8.240 nan 0.000 0.455 152 T N 1.577 116.119 114.554 -0.020 0.000 2.746 152 T HA -0.026 4.323 4.350 -0.001 0.000 0.267 152 T C 1.556 176.104 174.700 -0.254 0.000 1.039 152 T CA 0.953 62.935 62.100 -0.196 0.000 1.142 152 T CB -0.460 68.258 68.868 -0.250 0.000 0.866 152 T HN 0.269 nan 8.240 nan 0.000 0.444 153 F N 1.334 121.214 119.950 -0.117 0.000 2.171 153 F HA 0.078 4.605 4.527 -0.000 0.000 0.300 153 F C 2.566 178.214 175.800 -0.252 0.000 1.090 153 F CA 0.619 58.524 58.000 -0.158 0.000 1.293 153 F CB -0.428 38.592 39.000 0.034 0.000 1.013 153 F HN -0.010 nan 8.300 nan 0.000 0.486 154 R N -0.049 120.499 120.500 0.081 0.000 2.075 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.232 154 R C 2.034 178.226 176.300 -0.180 0.000 1.126 154 R CA 2.031 58.155 56.100 0.039 0.000 0.963 154 R CB -0.336 30.021 30.300 0.094 0.000 0.858 154 R HN 0.410 nan 8.270 nan 0.000 0.435 155 T N -4.594 109.831 114.554 -0.216 0.000 3.015 155 T HA 0.199 4.548 4.350 -0.001 0.000 0.250 155 T C 1.274 175.763 174.700 -0.352 0.000 1.057 155 T CA 0.476 62.437 62.100 -0.232 0.000 1.066 155 T CB 0.656 69.446 68.868 -0.130 0.000 0.959 155 T HN 0.367 nan 8.240 nan 0.000 0.488 156 G N 2.038 110.566 108.800 -0.453 0.000 2.203 156 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.263 156 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.263 156 G C 0.247 174.898 174.900 -0.415 0.000 1.012 156 G CA 0.917 45.730 45.100 -0.479 0.000 0.749 156 G HN 1.251 nan 8.290 nan 0.000 0.512 157 T N -4.652 109.684 114.554 -0.363 0.000 2.910 157 T HA 0.582 4.932 4.350 -0.001 0.000 0.287 157 T C 0.405 174.911 174.700 -0.323 0.000 1.050 157 T CA -0.601 61.330 62.100 -0.283 0.000 1.011 157 T CB 1.382 70.189 68.868 -0.101 0.000 1.195 157 T HN 0.285 nan 8.240 nan 0.000 0.540 158 W N 0.312 121.610 121.300 -0.003 0.000 3.305 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.392 158 W C 0.758 177.329 176.519 0.086 0.000 1.121 158 W CA -0.603 56.776 57.345 0.056 0.000 1.909 158 W CB 0.068 29.545 29.460 0.028 0.000 1.065 158 W HN 0.745 nan 8.180 nan 0.000 0.714 159 D N 0.736 121.255 120.400 0.199 0.000 2.182 159 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 159 D C 2.211 178.573 176.300 0.104 0.000 0.986 159 D CA 1.539 55.615 54.000 0.126 0.000 0.847 159 D CB -0.345 40.488 40.800 0.054 0.000 0.942 159 D HN 0.180 nan 8.370 nan 0.000 0.467 160 A N -1.103 121.778 122.820 0.101 0.000 2.167 160 A HA -0.060 4.260 4.320 -0.001 0.000 0.214 160 A C 1.149 178.602 177.584 -0.219 0.000 1.151 160 A CA 0.679 52.673 52.037 -0.071 0.000 0.735 160 A CB -0.298 18.613 19.000 -0.149 0.000 0.802 160 A HN 0.273 nan 8.150 nan 0.000 0.467 161 Y N -0.440 119.940 120.300 0.133 0.000 2.467 161 Y HA 0.199 4.748 4.550 -0.001 0.000 0.259 161 Y C 0.175 176.102 175.900 0.046 0.000 1.084 161 Y CA -0.199 57.960 58.100 0.098 0.000 1.275 161 Y CB 0.449 38.995 38.460 0.143 0.000 1.208 161 Y HN 0.076 nan 8.280 nan 0.000 0.511 162 K N 1.767 122.290 120.400 0.206 0.000 2.292 162 K HA 0.277 4.596 4.320 -0.001 0.000 0.290 162 K C -0.454 176.184 176.600 0.062 0.000 1.083 162 K CA 0.325 56.677 56.287 0.109 0.000 0.918 162 K CB 0.132 32.698 32.500 0.111 0.000 1.089 162 K HN 0.194 nan 8.250 nan 0.000 0.473 163 N N 0.516 119.238 118.700 0.037 0.000 2.902 163 N HA -0.087 4.653 4.740 -0.001 0.000 0.158 163 N C -0.977 174.539 175.510 0.010 0.000 1.215 163 N CA 0.185 53.245 53.050 0.017 0.000 1.567 163 N CB -0.723 37.770 38.487 0.010 0.000 1.050 163 N HN 0.304 nan 8.380 nan 0.000 0.671 164 L N 0.000 121.237 121.223 0.023 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.016 0.000 0.813 164 L CB 0.000 42.075 42.059 0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502