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 1swy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VAAAVRGILR NAKLKPVYDS LDAVRECALI 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 0.000 175.768 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.786 55.300 -0.856 0.000 0.988 1 M CB 0.000 31.789 32.600 -1.352 0.000 1.302 2 N N 2.183 120.457 118.700 -0.711 0.000 3.039 2 N HA 0.501 5.240 4.740 -0.001 0.000 0.257 2 N C -0.110 175.244 175.510 -0.260 0.000 1.497 2 N CA -0.774 52.084 53.050 -0.320 0.000 0.861 2 N CB 0.262 38.711 38.487 -0.063 0.000 1.479 2 N HN 0.538 nan 8.380 nan 0.000 0.547 3 I N -0.379 120.140 120.570 -0.084 0.000 2.264 3 I HA 0.030 4.200 4.170 -0.001 0.000 0.248 3 I C 1.093 177.038 176.117 -0.287 0.000 1.111 3 I CA 1.360 62.545 61.300 -0.190 0.000 1.382 3 I CB -0.536 37.304 38.000 -0.267 0.000 1.060 3 I HN 0.595 nan 8.210 nan 0.000 0.418 4 F N 0.970 120.840 119.950 -0.134 0.000 2.113 4 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 4 F C 2.512 178.350 175.800 0.063 0.000 1.103 4 F CA 1.790 59.762 58.000 -0.047 0.000 1.248 4 F CB -0.762 38.190 39.000 -0.081 0.000 0.999 4 F HN 0.091 nan 8.300 nan 0.000 0.475 5 E N -0.121 120.133 120.200 0.090 0.000 2.110 5 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 5 E C 2.202 178.738 176.600 -0.107 0.000 0.988 5 E CA 1.318 57.700 56.400 -0.029 0.000 0.804 5 E CB -0.280 29.334 29.700 -0.144 0.000 0.745 5 E HN 0.427 nan 8.360 nan 0.000 0.458 6 M N 0.622 120.072 119.600 -0.250 0.000 2.067 6 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 6 M C 2.105 178.315 176.300 -0.150 0.000 1.069 6 M CA 1.543 56.611 55.300 -0.386 0.000 1.117 6 M CB 0.004 32.305 32.600 -0.499 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.269 120.891 121.223 -0.105 0.000 2.141 7 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 7 L C 2.611 179.431 176.870 -0.085 0.000 1.094 7 L CA 0.824 55.602 54.840 -0.104 0.000 0.763 7 L CB -0.554 41.365 42.059 -0.233 0.000 0.908 7 L HN 0.327 nan 8.230 nan 0.000 0.437 8 R N 0.940 121.423 120.500 -0.028 0.000 2.096 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 8 R C 2.007 178.282 176.300 -0.043 0.000 1.127 8 R CA 1.601 57.634 56.100 -0.112 0.000 0.968 8 R CB -0.556 29.726 30.300 -0.031 0.000 0.861 8 R HN 0.254 nan 8.270 nan 0.000 0.440 9 I N 0.572 121.155 120.570 0.022 0.000 2.179 9 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 9 I C 1.394 177.561 176.117 0.083 0.000 1.088 9 I CA 1.675 63.020 61.300 0.074 0.000 1.357 9 I CB -0.297 37.812 38.000 0.183 0.000 1.051 9 I HN 0.194 nan 8.210 nan 0.000 0.409 10 D N 0.160 120.629 120.400 0.115 0.000 2.234 10 D HA -0.103 4.536 4.640 -0.001 0.000 0.205 10 D C 1.997 178.346 176.300 0.083 0.000 0.962 10 D CA 0.972 55.047 54.000 0.124 0.000 0.855 10 D CB 0.008 40.913 40.800 0.174 0.000 0.951 10 D HN 0.348 nan 8.370 nan 0.000 0.500 11 E N -0.158 120.066 120.200 0.039 0.000 2.447 11 E HA 0.243 4.592 4.350 -0.001 0.000 0.204 11 E C 1.282 177.899 176.600 0.029 0.000 0.977 11 E CA 0.346 56.787 56.400 0.068 0.000 0.950 11 E CB 1.039 30.782 29.700 0.073 0.000 0.975 11 E HN 0.157 nan 8.360 nan 0.000 0.496 12 G N 1.757 110.538 108.800 -0.031 0.000 2.796 12 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.226 12 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.226 12 G C -0.904 173.945 174.900 -0.085 0.000 1.381 12 G CA -0.101 44.962 45.100 -0.061 0.000 0.867 12 G HN 0.172 nan 8.290 nan 0.000 0.552 13 L N 0.233 121.401 121.223 -0.091 0.000 2.439 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.270 13 L C -0.178 176.642 176.870 -0.083 0.000 0.972 13 L CA -0.737 54.059 54.840 -0.073 0.000 0.836 13 L CB 1.602 43.621 42.059 -0.067 0.000 1.255 13 L HN 0.812 nan 8.230 nan 0.000 0.404 14 R N 5.655 126.126 120.500 -0.047 0.000 2.621 14 R HA 0.481 4.820 4.340 -0.001 0.000 0.284 14 R C -0.245 176.088 176.300 0.055 0.000 0.998 14 R CA -0.670 55.395 56.100 -0.060 0.000 0.895 14 R CB 1.979 32.126 30.300 -0.256 0.000 1.195 14 R HN 0.749 nan 8.270 nan 0.000 0.450 15 L N 0.969 122.216 121.223 0.039 0.000 2.607 15 L HA 0.253 4.592 4.340 -0.001 0.000 0.228 15 L C 0.276 177.191 176.870 0.074 0.000 1.123 15 L CA 0.622 55.494 54.840 0.054 0.000 0.890 15 L CB 0.102 42.178 42.059 0.028 0.000 1.103 15 L HN 0.292 nan 8.230 nan 0.000 0.468 16 K N 0.666 121.127 120.400 0.102 0.000 2.318 16 K HA 0.488 4.808 4.320 -0.001 0.000 0.249 16 K C -0.416 176.304 176.600 0.201 0.000 0.942 16 K CA -0.949 55.405 56.287 0.113 0.000 0.808 16 K CB 2.936 35.486 32.500 0.083 0.000 1.189 16 K HN -0.105 nan 8.250 nan 0.000 0.428 17 I N 3.320 123.981 120.570 0.151 0.000 2.826 17 I HA -0.116 4.053 4.170 -0.001 0.000 0.295 17 I C -0.102 176.182 176.117 0.279 0.000 1.213 17 I CA 0.562 61.963 61.300 0.168 0.000 1.436 17 I CB -0.316 37.711 38.000 0.044 0.000 1.348 17 I HN 0.570 nan 8.210 nan 0.000 0.570 18 Y N 4.223 124.621 120.300 0.163 0.000 2.677 18 Y HA 0.630 5.179 4.550 -0.001 0.000 0.334 18 Y C -1.230 174.779 175.900 0.182 0.000 1.154 18 Y CA -1.581 56.614 58.100 0.158 0.000 1.070 18 Y CB 0.974 39.490 38.460 0.093 0.000 1.294 18 Y HN 0.252 nan 8.280 nan 0.000 0.475 19 K N 2.413 122.877 120.400 0.107 0.000 2.183 19 K HA 0.201 4.520 4.320 -0.001 0.000 0.274 19 K C -0.851 175.735 176.600 -0.023 0.000 1.009 19 K CA -0.832 55.402 56.287 -0.087 0.000 0.888 19 K CB 0.995 33.429 32.500 -0.111 0.000 1.078 19 K HN 0.792 nan 8.250 nan 0.000 0.459 20 D N 0.810 121.122 120.400 -0.146 0.000 2.398 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.264 20 D C 0.893 177.197 176.300 0.007 0.000 1.263 20 D CA -0.184 53.821 54.000 0.010 0.000 1.037 20 D CB 0.227 41.022 40.800 -0.008 0.000 1.101 20 D HN 0.384 nan 8.370 nan 0.000 0.551 21 T N -1.664 112.912 114.554 0.037 0.000 3.072 21 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 21 T C 0.951 175.600 174.700 -0.085 0.000 1.127 21 T CA 0.725 62.824 62.100 -0.003 0.000 1.107 21 T CB -0.210 68.677 68.868 0.032 0.000 0.910 21 T HN 0.304 nan 8.240 nan 0.000 0.513 22 E N 0.156 120.256 120.200 -0.166 0.000 2.489 22 E HA 0.198 4.547 4.350 -0.001 0.000 0.193 22 E C 1.491 177.695 176.600 -0.660 0.000 1.057 22 E CA 0.517 56.688 56.400 -0.382 0.000 0.866 22 E CB 0.122 29.559 29.700 -0.438 0.000 0.916 22 E HN 0.607 nan 8.360 nan 0.000 0.500 23 G N 1.176 109.715 108.800 -0.435 0.000 2.141 23 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 23 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 23 G C -0.319 174.325 174.900 -0.426 0.000 0.982 23 G CA -0.023 44.837 45.100 -0.401 0.000 0.662 23 G HN 0.139 nan 8.290 nan 0.000 0.527 24 Y N -0.288 119.884 120.300 -0.213 0.000 2.361 24 Y HA 0.644 5.193 4.550 -0.001 0.000 0.332 24 Y C 0.649 176.389 175.900 -0.267 0.000 1.101 24 Y CA -2.234 55.715 58.100 -0.253 0.000 1.137 24 Y CB 0.567 38.945 38.460 -0.137 0.000 1.207 24 Y HN 0.155 nan 8.280 nan 0.000 0.463 25 Y N 1.453 121.787 120.300 0.056 0.000 2.620 25 Y HA 0.283 4.832 4.550 -0.001 0.000 0.330 25 Y C 0.698 176.517 175.900 -0.134 0.000 1.186 25 Y CA 0.204 58.265 58.100 -0.065 0.000 1.467 25 Y CB 0.223 38.671 38.460 -0.020 0.000 1.262 25 Y HN 0.496 nan 8.280 nan 0.000 0.550 26 T N 4.487 118.965 114.554 -0.127 0.000 2.843 26 T HA 0.700 5.049 4.350 -0.001 0.000 0.302 26 T C -1.204 173.386 174.700 -0.183 0.000 1.232 26 T CA -0.696 61.256 62.100 -0.247 0.000 1.009 26 T CB 2.029 70.583 68.868 -0.523 0.000 1.254 26 T HN 0.533 nan 8.240 nan 0.000 0.504 27 I N -0.388 120.230 120.570 0.081 0.000 3.181 27 I HA 0.600 4.769 4.170 -0.001 0.000 0.311 27 I C 0.570 176.867 176.117 0.301 0.000 1.287 27 I CA 0.293 61.745 61.300 0.253 0.000 0.958 27 I CB 1.703 39.812 38.000 0.183 0.000 1.294 27 I HN 0.920 nan 8.210 nan 0.000 0.467 28 G N 3.823 112.776 108.800 0.255 0.000 2.531 28 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.274 28 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.274 28 G C -0.230 174.754 174.900 0.141 0.000 1.159 28 G CA 0.248 45.447 45.100 0.164 0.000 0.969 28 G HN 0.721 nan 8.290 nan 0.000 0.554 29 I N 2.606 123.220 120.570 0.074 0.000 2.417 29 I HA 0.478 4.647 4.170 -0.001 0.000 0.283 29 I C 1.366 177.589 176.117 0.176 0.000 1.121 29 I CA 0.660 61.906 61.300 -0.091 0.000 1.211 29 I CB 0.309 37.897 38.000 -0.686 0.000 1.492 29 I HN 1.834 nan 8.210 nan 0.000 0.522 30 G N 3.101 112.075 108.800 0.290 0.000 2.249 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G C 0.122 175.188 174.900 0.276 0.000 1.036 30 G CA 0.077 45.404 45.100 0.379 0.000 0.824 30 G HN 0.775 nan 8.290 nan 0.000 0.504 31 H N -0.344 118.817 119.070 0.152 0.000 2.911 31 H HA 0.519 5.074 4.556 -0.001 0.000 0.273 31 H C 0.664 175.992 175.328 -0.001 0.000 1.157 31 H CA -0.911 55.169 56.048 0.054 0.000 1.402 31 H CB 0.361 30.178 29.762 0.091 0.000 1.463 31 H HN 0.324 nan 8.280 nan 0.000 0.475 32 L N 5.690 126.669 121.223 -0.408 0.000 2.513 32 L HA 0.028 4.367 4.340 -0.001 0.000 0.272 32 L C -0.050 176.603 176.870 -0.361 0.000 1.187 32 L CA 0.573 55.235 54.840 -0.297 0.000 0.895 32 L CB 0.179 42.089 42.059 -0.248 0.000 1.147 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 3.150 124.300 121.223 -0.120 0.000 2.221 33 L HA 0.235 4.574 4.340 -0.001 0.000 0.202 33 L C 0.816 177.658 176.870 -0.045 0.000 1.074 33 L CA 0.768 55.590 54.840 -0.031 0.000 0.795 33 L CB -0.024 42.073 42.059 0.063 0.000 0.960 33 L HN 0.814 nan 8.230 nan 0.000 0.458 34 T N -2.019 112.509 114.554 -0.045 0.000 2.831 34 T HA 0.169 4.519 4.350 -0.001 0.000 0.333 34 T C -0.542 174.066 174.700 -0.153 0.000 1.684 34 T CA -0.650 61.407 62.100 -0.071 0.000 1.049 34 T CB 1.359 70.231 68.868 0.006 0.000 1.518 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 0.978 121.205 120.400 -0.288 0.000 2.404 35 K HA 0.223 4.542 4.320 -0.001 0.000 0.194 35 K C 0.854 177.375 176.600 -0.132 0.000 1.023 35 K CA -0.116 55.856 56.287 -0.525 0.000 1.094 35 K CB 0.384 32.437 32.500 -0.746 0.000 0.841 35 K HN 0.437 nan 8.250 nan 0.000 0.523 36 S N 2.234 117.922 115.700 -0.020 0.000 2.560 36 S HA 0.066 4.535 4.470 -0.001 0.000 0.284 36 S C -1.593 173.101 174.600 0.157 0.000 1.327 36 S CA -1.316 56.922 58.200 0.063 0.000 1.055 36 S CB 0.664 63.902 63.200 0.063 0.000 0.868 36 S HN 0.044 nan 8.310 nan 0.000 0.506 37 P HA 0.062 nan 4.420 nan 0.000 0.245 37 P C 0.025 177.496 177.300 0.286 0.000 1.212 37 P CA 0.151 63.348 63.100 0.162 0.000 0.774 37 P CB -0.061 31.693 31.700 0.091 0.000 0.999 38 S N 0.491 116.328 115.700 0.229 0.000 2.439 38 S HA 0.183 4.653 4.470 -0.001 0.000 0.282 38 S C 1.067 175.713 174.600 0.078 0.000 1.170 38 S CA -0.735 57.554 58.200 0.148 0.000 1.054 38 S CB 0.080 63.320 63.200 0.068 0.000 0.956 38 S HN -0.132 nan 8.310 nan 0.000 0.490 39 L N 6.154 127.344 121.223 -0.056 0.000 2.079 39 L HA -0.036 4.303 4.340 -0.001 0.000 0.210 39 L C 1.857 178.574 176.870 -0.256 0.000 1.081 39 L CA 1.902 56.472 54.840 -0.449 0.000 0.752 39 L CB -0.942 40.922 42.059 -0.325 0.000 0.896 39 L HN 0.663 nan 8.230 nan 0.000 0.433 40 N N 0.230 118.862 118.700 -0.113 0.000 2.104 40 N HA -0.168 4.572 4.740 -0.001 0.000 0.190 40 N C 1.856 177.329 175.510 -0.061 0.000 1.024 40 N CA 1.636 54.642 53.050 -0.073 0.000 0.853 40 N CB -0.535 37.931 38.487 -0.035 0.000 1.008 40 N HN 0.544 nan 8.380 nan 0.000 0.424 41 A N 0.745 123.541 122.820 -0.039 0.000 1.902 41 A HA 0.015 4.334 4.320 -0.001 0.000 0.217 41 A C 2.345 179.911 177.584 -0.030 0.000 1.181 41 A CA 1.973 53.999 52.037 -0.017 0.000 0.623 41 A CB -0.868 18.140 19.000 0.013 0.000 0.818 41 A HN 0.323 nan 8.150 nan 0.000 0.443 42 A N -0.265 122.514 122.820 -0.068 0.000 1.933 42 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 42 A C 2.104 179.641 177.584 -0.077 0.000 1.175 42 A CA 1.772 53.765 52.037 -0.074 0.000 0.628 42 A CB -0.402 18.465 19.000 -0.222 0.000 0.814 42 A HN 0.545 nan 8.150 nan 0.000 0.444 43 K N -0.521 119.813 120.400 -0.110 0.000 2.097 43 K HA -0.090 4.229 4.320 -0.001 0.000 0.206 43 K C 2.406 178.985 176.600 -0.034 0.000 1.049 43 K CA 1.294 57.538 56.287 -0.070 0.000 0.933 43 K CB -0.201 32.255 32.500 -0.075 0.000 0.717 43 K HN 0.427 nan 8.250 nan 0.000 0.442 44 S N 0.891 116.573 115.700 -0.030 0.000 2.368 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.224 44 S C 1.767 176.365 174.600 -0.003 0.000 1.029 44 S CA 1.125 59.317 58.200 -0.014 0.000 0.988 44 S CB -0.065 63.127 63.200 -0.013 0.000 0.838 44 S HN 0.196 nan 8.310 nan 0.000 0.462 45 E N 0.964 121.165 120.200 0.002 0.000 2.085 45 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 45 E C 2.069 178.690 176.600 0.036 0.000 0.994 45 E CA 0.882 57.295 56.400 0.021 0.000 0.801 45 E CB -0.658 29.059 29.700 0.028 0.000 0.743 45 E HN 0.462 nan 8.360 nan 0.000 0.453 46 L N 1.924 123.164 121.223 0.029 0.000 2.017 46 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 46 L C 1.557 178.433 176.870 0.011 0.000 1.073 46 L CA 1.987 56.845 54.840 0.030 0.000 0.745 46 L CB -0.578 41.494 42.059 0.021 0.000 0.894 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.293 120.109 120.400 0.003 0.000 2.144 47 D HA -0.214 4.425 4.640 -0.001 0.000 0.199 47 D C 2.109 178.409 176.300 0.001 0.000 0.984 47 D CA 1.555 55.554 54.000 -0.001 0.000 0.834 47 D CB -0.138 40.660 40.800 -0.004 0.000 0.955 47 D HN 0.536 nan 8.370 nan 0.000 0.465 48 K N 0.725 121.128 120.400 0.005 0.000 2.228 48 K HA 0.085 4.404 4.320 -0.001 0.000 0.202 48 K C 1.934 178.538 176.600 0.008 0.000 1.051 48 K CA 0.877 57.168 56.287 0.006 0.000 0.960 48 K CB 0.087 32.592 32.500 0.008 0.000 0.743 48 K HN -0.024 nan 8.250 nan 0.000 0.458 49 A N 1.663 124.490 122.820 0.011 0.000 1.902 49 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 49 A C 1.991 179.559 177.584 -0.026 0.000 1.181 49 A CA 1.137 53.172 52.037 -0.003 0.000 0.623 49 A CB -0.240 18.751 19.000 -0.014 0.000 0.818 49 A HN 0.332 nan 8.150 nan 0.000 0.443 50 I N -1.772 118.785 120.570 -0.022 0.000 3.462 50 I HA 0.139 4.308 4.170 -0.001 0.000 0.290 50 I C 1.707 177.818 176.117 -0.010 0.000 1.236 50 I CA 1.295 62.582 61.300 -0.021 0.000 1.418 50 I CB -1.196 36.793 38.000 -0.018 0.000 1.102 50 I HN 0.515 nan 8.210 nan 0.000 0.441 51 G N 3.028 111.824 108.800 -0.006 0.000 2.149 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.235 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.235 51 G C 0.280 175.178 174.900 -0.003 0.000 1.018 51 G CA 0.371 45.469 45.100 -0.003 0.000 0.728 51 G HN 0.613 nan 8.290 nan 0.000 0.508 52 R N -1.861 118.638 120.500 -0.003 0.000 2.663 52 R HA 0.496 4.835 4.340 -0.001 0.000 0.267 52 R C -1.020 175.278 176.300 -0.003 0.000 1.038 52 R CA -1.157 54.941 56.100 -0.002 0.000 0.886 52 R CB 0.417 30.715 30.300 -0.002 0.000 1.249 52 R HN -0.045 nan 8.270 nan 0.000 0.463 53 N N 1.285 119.984 118.700 -0.003 0.000 2.406 53 N HA 0.078 4.817 4.740 -0.001 0.000 0.265 53 N C -0.142 175.366 175.510 -0.004 0.000 1.203 53 N CA -0.044 53.003 53.050 -0.004 0.000 0.945 53 N CB 0.880 39.364 38.487 -0.004 0.000 1.165 53 N HN 0.538 nan 8.380 nan 0.000 0.485 54 C N 0.795 120.092 119.300 -0.004 0.000 2.558 54 C HA 0.186 4.645 4.460 -0.001 0.000 0.288 54 C C 1.306 176.295 174.990 -0.001 0.000 1.338 54 C CA -0.294 58.724 59.018 -0.001 0.000 1.760 54 C CB -1.057 26.683 27.740 0.001 0.000 2.159 54 C HN 0.845 nan 8.230 nan 0.000 0.518 55 N N -0.076 118.620 118.700 -0.007 0.000 2.740 55 N HA -0.192 4.547 4.740 -0.001 0.000 0.248 55 N C 0.774 176.280 175.510 -0.007 0.000 1.062 55 N CA 0.438 53.483 53.050 -0.009 0.000 0.704 55 N CB -0.934 37.550 38.487 -0.005 0.000 0.968 55 N HN 0.832 nan 8.380 nan 0.000 0.547 56 G N -1.699 107.096 108.800 -0.009 0.000 2.189 56 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 56 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 56 G C -0.068 174.845 174.900 0.020 0.000 0.975 56 G CA 0.575 45.673 45.100 -0.004 0.000 0.644 56 G HN 0.557 nan 8.290 nan 0.000 0.537 57 V N 1.818 121.744 119.914 0.019 0.000 2.638 57 V HA 0.758 4.877 4.120 -0.001 0.000 0.306 57 V C 0.423 176.531 176.094 0.023 0.000 1.052 57 V CA -0.430 61.886 62.300 0.027 0.000 0.885 57 V CB 1.852 33.687 31.823 0.019 0.000 0.999 57 V HN 0.704 nan 8.190 nan 0.000 0.424 58 I N 1.026 121.614 120.570 0.029 0.000 3.108 58 I HA 0.877 5.046 4.170 -0.001 0.000 0.312 58 I C 0.292 176.422 176.117 0.021 0.000 1.095 58 I CA -0.659 60.655 61.300 0.022 0.000 1.000 58 I CB 2.533 40.548 38.000 0.024 0.000 1.229 58 I HN 0.645 nan 8.210 nan 0.000 0.454 59 T N -1.064 113.500 114.554 0.016 0.000 2.874 59 T HA 0.270 4.619 4.350 -0.001 0.000 0.281 59 T C 0.789 175.500 174.700 0.019 0.000 0.994 59 T CA -0.476 61.633 62.100 0.014 0.000 1.015 59 T CB 1.769 70.643 68.868 0.010 0.000 1.028 59 T HN 0.903 nan 8.240 nan 0.000 0.523 60 K N 0.264 120.673 120.400 0.016 0.000 2.063 60 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 60 K C 1.473 178.089 176.600 0.027 0.000 1.048 60 K CA 1.912 58.210 56.287 0.019 0.000 0.928 60 K CB -0.352 32.154 32.500 0.011 0.000 0.713 60 K HN 0.625 nan 8.250 nan 0.000 0.442 61 D N 0.748 121.160 120.400 0.020 0.000 2.123 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 61 D C 1.728 178.046 176.300 0.029 0.000 0.992 61 D CA 1.296 55.309 54.000 0.022 0.000 0.833 61 D CB -0.065 40.742 40.800 0.012 0.000 0.954 61 D HN 0.385 nan 8.370 nan 0.000 0.455 62 E N 0.359 120.573 120.200 0.023 0.000 2.077 62 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 62 E C 2.126 178.745 176.600 0.031 0.000 0.989 62 E CA 0.970 57.381 56.400 0.019 0.000 0.800 62 E CB -0.073 29.632 29.700 0.008 0.000 0.746 62 E HN 0.201 nan 8.360 nan 0.000 0.452 63 A N 1.485 124.331 122.820 0.043 0.000 1.908 63 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 63 A C 1.935 179.597 177.584 0.129 0.000 1.181 63 A CA 1.719 53.797 52.037 0.069 0.000 0.627 63 A CB -0.487 18.546 19.000 0.056 0.000 0.818 63 A HN 0.185 nan 8.150 nan 0.000 0.445 64 E N -0.734 119.543 120.200 0.128 0.000 2.150 64 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 64 E C 2.075 178.793 176.600 0.196 0.000 0.985 64 E CA 1.212 57.737 56.400 0.208 0.000 0.814 64 E CB -0.096 29.684 29.700 0.132 0.000 0.752 64 E HN 0.673 nan 8.360 nan 0.000 0.466 65 K N 1.010 121.476 120.400 0.110 0.000 2.026 65 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 65 K C 2.092 178.749 176.600 0.095 0.000 1.048 65 K CA 0.940 57.273 56.287 0.077 0.000 0.929 65 K CB -0.016 32.505 32.500 0.034 0.000 0.713 65 K HN 0.064 nan 8.250 nan 0.000 0.439 66 L N 0.128 121.397 121.223 0.077 0.000 2.046 66 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 66 L C 2.448 179.469 176.870 0.251 0.000 1.077 66 L CA 0.913 55.780 54.840 0.045 0.000 0.747 66 L CB -0.531 41.423 42.059 -0.176 0.000 0.896 66 L HN 0.211 nan 8.230 nan 0.000 0.432 67 F N 1.223 121.271 119.950 0.163 0.000 2.102 67 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 67 F C 2.394 178.383 175.800 0.316 0.000 1.105 67 F CA 1.701 59.868 58.000 0.280 0.000 1.239 67 F CB -0.705 38.449 39.000 0.257 0.000 0.991 67 F HN 0.152 nan 8.300 nan 0.000 0.474 68 N N -0.115 118.727 118.700 0.236 0.000 2.120 68 N HA -0.230 4.509 4.740 -0.001 0.000 0.188 68 N C 1.829 177.417 175.510 0.130 0.000 1.024 68 N CA 1.424 54.577 53.050 0.171 0.000 0.852 68 N CB -0.121 38.422 38.487 0.094 0.000 1.003 68 N HN 0.509 nan 8.380 nan 0.000 0.424 69 Q N 0.145 120.020 119.800 0.125 0.000 2.050 69 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 69 Q C 1.338 177.404 176.000 0.109 0.000 0.980 69 Q CA 1.436 57.298 55.803 0.097 0.000 0.840 69 Q CB -0.011 28.775 28.738 0.081 0.000 0.898 69 Q HN 0.404 nan 8.270 nan 0.000 0.424 70 D N -0.087 120.420 120.400 0.179 0.000 2.117 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.198 70 D C 2.011 178.418 176.300 0.177 0.000 0.982 70 D CA 0.865 54.974 54.000 0.182 0.000 0.828 70 D CB -0.165 40.803 40.800 0.279 0.000 0.967 70 D HN 0.040 nan 8.370 nan 0.000 0.464 71 V N 1.514 121.501 119.914 0.122 0.000 2.295 71 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 71 V C 2.563 178.634 176.094 -0.038 0.000 1.049 71 V CA 1.813 64.074 62.300 -0.064 0.000 1.024 71 V CB -0.875 30.614 31.823 -0.556 0.000 0.648 71 V HN 0.180 nan 8.190 nan 0.000 0.447 72 A N 0.098 122.922 122.820 0.006 0.000 1.883 72 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 72 A C 2.401 179.984 177.584 -0.001 0.000 1.186 72 A CA 2.340 54.387 52.037 0.016 0.000 0.624 72 A CB -0.838 18.187 19.000 0.042 0.000 0.822 72 A HN 0.597 nan 8.150 nan 0.000 0.444 73 A N -0.475 122.352 122.820 0.012 0.000 1.969 73 A HA 0.245 4.564 4.320 -0.001 0.000 0.218 73 A C 2.453 180.025 177.584 -0.020 0.000 1.169 73 A CA 1.826 53.861 52.037 -0.003 0.000 0.635 73 A CB -0.853 18.152 19.000 0.008 0.000 0.810 73 A HN 1.010 nan 8.150 nan 0.000 0.445 74 A N -0.433 122.385 122.820 -0.004 0.000 1.873 74 A HA 0.009 4.328 4.320 -0.001 0.000 0.215 74 A C 2.215 179.762 177.584 -0.063 0.000 1.186 74 A CA 1.747 53.778 52.037 -0.010 0.000 0.616 74 A CB -0.919 18.119 19.000 0.063 0.000 0.823 74 A HN 0.358 nan 8.150 nan 0.000 0.442 75 V N -0.072 119.793 119.914 -0.082 0.000 2.295 75 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 75 V C 2.680 178.657 176.094 -0.196 0.000 1.049 75 V CA 2.412 64.606 62.300 -0.176 0.000 1.024 75 V CB -0.791 30.962 31.823 -0.117 0.000 0.648 75 V HN 0.606 nan 8.190 nan 0.000 0.447 76 R N 0.887 121.321 120.500 -0.111 0.000 2.081 76 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 76 R C 2.232 178.476 176.300 -0.094 0.000 1.131 76 R CA 1.778 57.824 56.100 -0.091 0.000 0.960 76 R CB -1.163 29.107 30.300 -0.049 0.000 0.856 76 R HN 0.489 nan 8.270 nan 0.000 0.436 77 G N 0.099 108.850 108.800 -0.082 0.000 2.402 77 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 77 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 77 G C 1.511 176.360 174.900 -0.085 0.000 1.162 77 G CA 0.827 45.886 45.100 -0.068 0.000 0.777 77 G HN 0.321 nan 8.290 nan 0.000 0.539 78 I N 0.489 120.984 120.570 -0.125 0.000 2.151 78 I HA -0.177 3.992 4.170 -0.001 0.000 0.243 78 I C 2.524 178.549 176.117 -0.153 0.000 1.080 78 I CA 0.926 62.138 61.300 -0.147 0.000 1.339 78 I CB -0.119 37.734 38.000 -0.244 0.000 1.039 78 I HN 0.115 nan 8.210 nan 0.000 0.409 79 L N -0.130 120.973 121.223 -0.200 0.000 2.465 79 L HA -0.088 4.251 4.340 -0.001 0.000 0.224 79 L C 2.113 178.942 176.870 -0.069 0.000 1.145 79 L CA 0.792 55.548 54.840 -0.141 0.000 0.834 79 L CB -0.361 41.604 42.059 -0.157 0.000 0.944 79 L HN 0.173 nan 8.230 nan 0.000 0.451 80 R N -0.717 119.746 120.500 -0.062 0.000 2.334 80 R HA 0.088 4.428 4.340 -0.001 0.000 0.216 80 R C 0.505 176.789 176.300 -0.027 0.000 0.905 80 R CA -0.161 55.917 56.100 -0.037 0.000 1.064 80 R CB 0.136 30.415 30.300 -0.034 0.000 1.046 80 R HN 0.151 nan 8.270 nan 0.000 0.508 81 N N 0.520 119.203 118.700 -0.029 0.000 2.425 81 N HA 0.126 4.865 4.740 -0.001 0.000 0.268 81 N C 0.360 175.868 175.510 -0.004 0.000 0.991 81 N CA 0.032 53.072 53.050 -0.016 0.000 0.931 81 N CB 1.785 40.261 38.487 -0.019 0.000 1.130 81 N HN 0.030 nan 8.380 nan 0.000 0.493 82 A N 4.505 127.326 122.820 0.001 0.000 2.019 82 A HA -0.101 4.218 4.320 -0.001 0.000 0.219 82 A C 1.838 179.430 177.584 0.013 0.000 1.164 82 A CA 1.126 53.167 52.037 0.007 0.000 0.644 82 A CB -0.025 18.978 19.000 0.005 0.000 0.805 82 A HN 0.638 nan 8.150 nan 0.000 0.449 83 K N -0.234 120.174 120.400 0.014 0.000 2.098 83 K HA 0.157 4.476 4.320 -0.001 0.000 0.203 83 K C 1.748 178.366 176.600 0.030 0.000 1.051 83 K CA 0.884 57.183 56.287 0.021 0.000 0.957 83 K CB -0.533 31.980 32.500 0.022 0.000 0.738 83 K HN 0.537 nan 8.250 nan 0.000 0.447 84 L N 0.793 122.033 121.223 0.029 0.000 2.249 84 L HA 0.063 4.402 4.340 -0.001 0.000 0.207 84 L C 2.594 179.509 176.870 0.076 0.000 1.090 84 L CA 0.522 55.391 54.840 0.047 0.000 0.802 84 L CB -0.301 41.773 42.059 0.026 0.000 0.947 84 L HN 0.123 nan 8.230 nan 0.000 0.453 85 K N 0.967 121.396 120.400 0.048 0.000 2.020 85 K HA -0.172 4.147 4.320 -0.001 0.000 0.212 85 K C -0.517 176.152 176.600 0.114 0.000 1.050 85 K CA 1.744 58.071 56.287 0.067 0.000 0.929 85 K CB -0.803 31.713 32.500 0.027 0.000 0.714 85 K HN 0.167 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.579 178.933 177.300 0.090 0.000 1.150 86 P CA 1.063 64.207 63.100 0.074 0.000 0.832 86 P CB -0.048 31.679 31.700 0.045 0.000 0.787 87 V N -0.676 119.296 119.914 0.096 0.000 2.295 87 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 87 V C 2.609 178.790 176.094 0.145 0.000 1.049 87 V CA 1.783 64.143 62.300 0.101 0.000 1.024 87 V CB -1.645 30.229 31.823 0.085 0.000 0.648 87 V HN -0.029 nan 8.190 nan 0.000 0.447 88 Y N 1.532 121.866 120.300 0.056 0.000 2.081 88 Y HA -0.307 4.241 4.550 -0.003 0.000 0.280 88 Y C 2.442 178.375 175.900 0.055 0.000 1.163 88 Y CA 2.298 60.434 58.100 0.059 0.000 1.135 88 Y CB -0.335 38.149 38.460 0.040 0.000 0.970 88 Y HN 0.292 nan 8.280 nan 0.000 0.498 89 D N -0.829 119.695 120.400 0.207 0.000 2.219 89 D HA -0.147 4.493 4.640 -0.001 0.000 0.205 89 D C 2.383 178.701 176.300 0.029 0.000 0.970 89 D CA 1.486 55.553 54.000 0.111 0.000 0.851 89 D CB -0.376 40.507 40.800 0.139 0.000 0.943 89 D HN 0.506 nan 8.370 nan 0.000 0.488 90 S N -0.466 115.260 115.700 0.043 0.000 2.461 90 S HA -0.015 4.454 4.470 -0.001 0.000 0.228 90 S C 1.038 175.670 174.600 0.053 0.000 1.005 90 S CA -0.008 58.218 58.200 0.043 0.000 0.942 90 S CB -0.134 63.096 63.200 0.051 0.000 0.776 90 S HN 0.092 nan 8.310 nan 0.000 0.514 91 L N 2.795 124.028 121.223 0.016 0.000 2.357 91 L HA 0.390 4.729 4.340 -0.001 0.000 0.273 91 L C 0.142 176.967 176.870 -0.076 0.000 1.080 91 L CA -0.909 53.946 54.840 0.026 0.000 0.803 91 L CB 0.813 42.876 42.059 0.006 0.000 1.174 91 L HN 0.355 nan 8.230 nan 0.000 0.443 92 D N 1.232 121.601 120.400 -0.053 0.000 2.362 92 D HA 0.105 4.744 4.640 -0.001 0.000 0.238 92 D C 0.964 177.169 176.300 -0.159 0.000 1.212 92 D CA 0.087 54.030 54.000 -0.096 0.000 0.902 92 D CB 0.925 41.670 40.800 -0.092 0.000 1.180 92 D HN 0.567 nan 8.370 nan 0.000 0.445 93 A N 0.905 123.647 122.820 -0.129 0.000 1.972 93 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 93 A C 2.107 179.608 177.584 -0.138 0.000 1.169 93 A CA 1.275 53.241 52.037 -0.118 0.000 0.635 93 A CB -0.823 18.154 19.000 -0.038 0.000 0.810 93 A HN 0.458 nan 8.150 nan 0.000 0.446 94 V N -0.091 119.695 119.914 -0.213 0.000 2.323 94 V HA -0.228 3.891 4.120 -0.001 0.000 0.244 94 V C 2.561 178.364 176.094 -0.485 0.000 1.041 94 V CA 2.085 64.125 62.300 -0.433 0.000 1.025 94 V CB -0.798 30.649 31.823 -0.627 0.000 0.656 94 V HN 0.522 nan 8.190 nan 0.000 0.451 95 R N -0.076 120.195 120.500 -0.381 0.000 2.120 95 R HA -0.157 4.182 4.340 -0.001 0.000 0.234 95 R C 2.269 178.431 176.300 -0.231 0.000 1.123 95 R CA 1.401 57.310 56.100 -0.318 0.000 0.975 95 R CB -0.303 29.883 30.300 -0.190 0.000 0.866 95 R HN 0.623 nan 8.270 nan 0.000 0.446 96 E N 0.148 120.219 120.200 -0.215 0.000 2.118 96 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 96 E C 2.080 178.628 176.600 -0.088 0.000 0.992 96 E CA 1.471 57.751 56.400 -0.200 0.000 0.804 96 E CB -0.155 29.272 29.700 -0.454 0.000 0.741 96 E HN 0.367 nan 8.360 nan 0.000 0.458 97 C N 0.602 119.818 119.300 -0.140 0.000 2.413 97 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 97 C C 2.889 177.765 174.990 -0.190 0.000 1.265 97 C CA 0.794 59.757 59.018 -0.091 0.000 1.752 97 C CB -1.052 26.708 27.740 0.033 0.000 1.998 97 C HN 0.525 nan 8.230 nan 0.000 0.489 98 A N 0.027 122.590 122.820 -0.428 0.000 1.902 98 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 98 A C 2.044 179.369 177.584 -0.431 0.000 1.181 98 A CA 1.663 53.300 52.037 -0.667 0.000 0.623 98 A CB -0.605 17.468 19.000 -1.545 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 L N -0.047 121.072 121.223 -0.173 0.000 2.056 99 L HA -0.087 4.252 4.340 -0.001 0.000 0.207 99 L C 2.247 179.162 176.870 0.076 0.000 1.078 99 L CA 1.664 56.601 54.840 0.161 0.000 0.749 99 L CB -0.403 41.841 42.059 0.308 0.000 0.901 99 L HN 0.443 nan 8.230 nan 0.000 0.433 100 I N -0.327 120.283 120.570 0.067 0.000 2.208 100 I HA -0.323 3.846 4.170 -0.001 0.000 0.245 100 I C 2.392 178.537 176.117 0.046 0.000 1.097 100 I CA 1.436 62.768 61.300 0.054 0.000 1.363 100 I CB -0.661 37.359 38.000 0.032 0.000 1.051 100 I HN 0.443 nan 8.210 nan 0.000 0.413 101 N N 1.397 120.096 118.700 -0.003 0.000 2.069 101 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 101 N C 1.960 177.526 175.510 0.092 0.000 1.031 101 N CA 1.839 54.907 53.050 0.030 0.000 0.852 101 N CB -0.120 38.372 38.487 0.007 0.000 1.018 101 N HN 0.291 nan 8.380 nan 0.000 0.423 102 M N -0.003 119.595 119.600 -0.003 0.000 2.108 102 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 102 M C 2.243 178.483 176.300 -0.100 0.000 1.066 102 M CA 1.157 56.361 55.300 -0.159 0.000 1.107 102 M CB -0.232 32.150 32.600 -0.363 0.000 1.356 102 M HN -0.043 nan 8.290 nan 0.000 0.406 103 V N -0.107 119.790 119.914 -0.027 0.000 2.343 103 V HA -0.278 3.841 4.120 -0.001 0.000 0.247 103 V C 2.101 178.232 176.094 0.062 0.000 1.051 103 V CA 1.899 64.196 62.300 -0.005 0.000 1.036 103 V CB -0.790 31.035 31.823 0.003 0.000 0.654 103 V HN 0.379 nan 8.190 nan 0.000 0.451 104 F N 0.517 120.453 119.950 -0.022 0.000 2.126 104 F HA -0.283 4.243 4.527 -0.002 0.000 0.299 104 F C 2.622 178.442 175.800 0.032 0.000 1.096 104 F CA 2.435 60.445 58.000 0.018 0.000 1.255 104 F CB -0.057 38.971 39.000 0.046 0.000 0.997 104 F HN 0.131 nan 8.300 nan 0.000 0.479 105 Q N 0.078 120.048 119.800 0.283 0.000 2.096 105 Q HA -0.157 4.183 4.340 -0.001 0.000 0.197 105 Q C 1.801 177.855 176.000 0.090 0.000 0.964 105 Q CA 1.789 57.724 55.803 0.219 0.000 0.838 105 Q CB -0.001 28.897 28.738 0.266 0.000 0.906 105 Q HN 0.641 nan 8.270 nan 0.000 0.444 106 M N -2.767 116.842 119.600 0.015 0.000 2.347 106 M HA 0.443 4.922 4.480 -0.001 0.000 0.324 106 M C 0.292 176.579 176.300 -0.022 0.000 1.028 106 M CA 0.275 55.575 55.300 -0.001 0.000 0.988 106 M CB 1.625 34.195 32.600 -0.051 0.000 1.528 106 M HN 0.084 nan 8.290 nan 0.000 0.550 107 G N 1.555 110.330 108.800 -0.042 0.000 2.758 107 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.686 107 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.686 107 G C -0.199 174.677 174.900 -0.041 0.000 1.389 107 G CA 0.045 45.116 45.100 -0.048 0.000 0.845 107 G HN 0.524 nan 8.290 nan 0.000 0.572 108 E N -0.543 119.635 120.200 -0.037 0.000 2.051 108 E HA -0.127 4.222 4.350 -0.001 0.000 0.192 108 E C 2.775 179.368 176.600 -0.012 0.000 0.991 108 E CA 1.879 58.262 56.400 -0.028 0.000 0.799 108 E CB -0.123 29.559 29.700 -0.029 0.000 0.748 108 E HN 0.620 nan 8.360 nan 0.000 0.449 109 T N -0.264 114.286 114.554 -0.006 0.000 2.720 109 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 109 T C 1.757 176.479 174.700 0.037 0.000 1.037 109 T CA 1.188 63.294 62.100 0.011 0.000 1.144 109 T CB -0.588 68.284 68.868 0.006 0.000 0.864 109 T HN 0.363 nan 8.240 nan 0.000 0.444 110 G N 1.058 109.881 108.800 0.037 0.000 2.421 110 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.216 110 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.216 110 G C 1.703 176.687 174.900 0.140 0.000 1.171 110 G CA 0.942 46.097 45.100 0.091 0.000 0.775 110 G HN 0.450 nan 8.290 nan 0.000 0.543 111 V N 1.588 121.504 119.914 0.003 0.000 2.358 111 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 111 V C 3.289 179.413 176.094 0.051 0.000 1.047 111 V CA 1.827 64.069 62.300 -0.097 0.000 1.035 111 V CB -0.870 30.838 31.823 -0.191 0.000 0.658 111 V HN 0.456 nan 8.190 nan 0.000 0.452 112 A N 0.653 123.504 122.820 0.052 0.000 2.125 112 A HA -0.047 4.272 4.320 -0.001 0.000 0.219 112 A C 2.253 179.897 177.584 0.099 0.000 1.156 112 A CA 1.582 53.656 52.037 0.061 0.000 0.671 112 A CB -0.871 18.149 19.000 0.033 0.000 0.794 112 A HN 0.560 nan 8.150 nan 0.000 0.459 113 G N -1.897 106.991 108.800 0.145 0.000 2.650 113 G HA2 0.102 4.061 3.960 -0.001 0.000 0.214 113 G HA3 0.102 4.061 3.960 -0.001 0.000 0.214 113 G C 0.355 175.334 174.900 0.133 0.000 1.136 113 G CA -0.072 45.098 45.100 0.116 0.000 0.789 113 G HN 0.367 nan 8.290 nan 0.000 0.536 114 F N 2.378 122.315 119.950 -0.023 0.000 2.668 114 F HA 0.204 4.729 4.527 -0.003 0.000 0.365 114 F C 2.005 177.789 175.800 -0.026 0.000 1.165 114 F CA -0.281 57.706 58.000 -0.023 0.000 1.344 114 F CB -0.557 38.418 39.000 -0.042 0.000 1.658 114 F HN -0.067 nan 8.300 nan 0.000 0.620 115 T N -0.688 113.914 114.554 0.080 0.000 2.684 115 T HA -0.226 4.123 4.350 -0.001 0.000 0.267 115 T C 2.034 176.753 174.700 0.031 0.000 1.036 115 T CA 1.673 63.799 62.100 0.044 0.000 1.148 115 T CB -0.053 68.824 68.868 0.015 0.000 0.863 115 T HN 0.347 nan 8.240 nan 0.000 0.436 116 N N 0.986 119.697 118.700 0.018 0.000 2.142 116 N HA 0.001 4.741 4.740 -0.001 0.000 0.186 116 N C 2.213 177.733 175.510 0.016 0.000 1.023 116 N CA 0.914 53.967 53.050 0.006 0.000 0.852 116 N CB -0.493 37.988 38.487 -0.010 0.000 0.998 116 N HN 0.266 nan 8.380 nan 0.000 0.424 117 S N 1.456 117.191 115.700 0.058 0.000 2.368 117 S HA 0.032 4.501 4.470 -0.001 0.000 0.225 117 S C 2.173 176.765 174.600 -0.014 0.000 1.030 117 S CA 0.589 58.819 58.200 0.051 0.000 0.999 117 S CB -0.264 63.030 63.200 0.156 0.000 0.844 117 S HN 0.227 nan 8.310 nan 0.000 0.459 118 L N 1.080 122.310 121.223 0.012 0.000 2.042 118 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 118 L C 2.745 179.598 176.870 -0.027 0.000 1.076 118 L CA 1.422 56.251 54.840 -0.018 0.000 0.749 118 L CB -0.467 41.603 42.059 0.018 0.000 0.893 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.304 120.791 120.500 -0.021 0.000 2.073 119 R HA -0.184 4.156 4.340 -0.001 0.000 0.234 119 R C 2.346 178.605 176.300 -0.068 0.000 1.134 119 R CA 1.664 57.742 56.100 -0.037 0.000 0.952 119 R CB -0.176 30.107 30.300 -0.029 0.000 0.850 119 R HN 0.276 nan 8.270 nan 0.000 0.433 120 M N 0.461 120.019 119.600 -0.071 0.000 2.117 120 M HA -0.175 4.304 4.480 -0.001 0.000 0.262 120 M C 2.262 178.464 176.300 -0.164 0.000 1.065 120 M CA 1.545 56.781 55.300 -0.107 0.000 1.114 120 M CB -0.227 32.330 32.600 -0.071 0.000 1.361 120 M HN 0.192 nan 8.290 nan 0.000 0.408 121 L N -0.315 120.840 121.223 -0.113 0.000 2.017 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.651 179.450 176.870 -0.119 0.000 1.073 121 L CA 1.440 56.236 54.840 -0.072 0.000 0.745 121 L CB -0.652 41.377 42.059 -0.051 0.000 0.894 121 L HN 0.331 nan 8.230 nan 0.000 0.432 122 Q N 0.050 119.801 119.800 -0.083 0.000 2.170 122 Q HA -0.240 4.099 4.340 -0.001 0.000 0.203 122 Q C 2.064 177.979 176.000 -0.142 0.000 0.976 122 Q CA 1.505 57.267 55.803 -0.069 0.000 0.858 122 Q CB 0.039 28.755 28.738 -0.036 0.000 0.907 122 Q HN 0.480 nan 8.270 nan 0.000 0.433 123 Q N -0.162 119.520 119.800 -0.196 0.000 2.451 123 Q HA 0.017 4.357 4.340 -0.001 0.000 0.206 123 Q C -0.393 175.366 176.000 -0.402 0.000 0.947 123 Q CA 0.360 56.024 55.803 -0.231 0.000 0.937 123 Q CB 0.381 29.008 28.738 -0.184 0.000 1.025 123 Q HN 0.226 nan 8.270 nan 0.000 0.511 124 K N 0.365 120.351 120.400 -0.690 0.000 3.117 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.269 124 K C -0.746 175.106 176.600 -1.246 0.000 1.098 124 K CA 0.470 55.899 56.287 -1.430 0.000 0.785 124 K CB -1.257 30.734 32.500 -0.847 0.000 1.242 124 K HN 0.244 nan 8.250 nan 0.000 0.491 125 R N 0.206 120.248 120.500 -0.763 0.000 3.171 125 R HA 0.103 4.443 4.340 -0.001 0.000 0.241 125 R C 0.656 176.818 176.300 -0.231 0.000 1.421 125 R CA -0.292 55.560 56.100 -0.413 0.000 1.444 125 R CB -0.125 30.041 30.300 -0.223 0.000 1.247 125 R HN 0.294 nan 8.270 nan 0.000 0.636 126 W N 0.510 121.809 121.300 -0.003 0.000 2.381 126 W HA -0.123 4.537 4.660 0.000 0.000 0.301 126 W C 1.255 177.782 176.519 0.014 0.000 1.205 126 W CA 0.312 57.662 57.345 0.008 0.000 1.285 126 W CB 0.109 29.582 29.460 0.022 0.000 1.133 126 W HN 0.378 nan 8.180 nan 0.000 0.521 127 D N 0.239 120.774 120.400 0.225 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 127 D C 1.799 178.150 176.300 0.085 0.000 0.978 127 D CA 1.353 55.436 54.000 0.138 0.000 0.833 127 D CB -0.433 40.425 40.800 0.096 0.000 0.961 127 D HN 0.250 nan 8.370 nan 0.000 0.470 128 E N 0.450 120.679 120.200 0.048 0.000 2.077 128 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 128 E C 2.093 178.711 176.600 0.030 0.000 0.989 128 E CA 1.005 57.416 56.400 0.019 0.000 0.800 128 E CB -0.076 29.614 29.700 -0.016 0.000 0.746 128 E HN 0.207 nan 8.360 nan 0.000 0.452 129 A N 1.568 124.414 122.820 0.043 0.000 1.902 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 129 A C 2.409 180.043 177.584 0.082 0.000 1.181 129 A CA 1.753 53.817 52.037 0.044 0.000 0.623 129 A CB -0.676 18.351 19.000 0.045 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.621 122.273 122.820 0.123 0.000 1.902 130 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 130 A C 2.240 179.875 177.584 0.085 0.000 1.181 130 A CA 1.802 53.923 52.037 0.140 0.000 0.623 130 A CB -0.968 18.121 19.000 0.147 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 V N 1.113 121.057 119.914 0.049 0.000 2.287 131 V HA -0.279 3.840 4.120 -0.001 0.000 0.248 131 V C 2.511 178.606 176.094 0.002 0.000 1.053 131 V CA 2.223 64.525 62.300 0.005 0.000 1.027 131 V CB -0.879 30.946 31.823 0.002 0.000 0.646 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N -0.014 118.707 118.700 0.035 0.000 2.188 132 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 132 N C 1.889 177.468 175.510 0.115 0.000 1.018 132 N CA 1.193 54.271 53.050 0.046 0.000 0.858 132 N CB -0.030 38.481 38.487 0.041 0.000 0.989 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.830 122.168 121.223 0.192 0.000 2.131 133 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 133 L C 2.440 179.551 176.870 0.403 0.000 1.092 133 L CA 1.181 56.264 54.840 0.405 0.000 0.759 133 L CB -0.326 41.992 42.059 0.432 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.566 122.303 122.820 0.082 0.000 2.119 134 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 134 A C 1.245 178.704 177.584 -0.207 0.000 1.153 134 A CA 0.599 52.457 52.037 -0.299 0.000 0.692 134 A CB -0.243 18.297 19.000 -0.766 0.000 0.799 134 A HN 0.255 nan 8.150 nan 0.000 0.458 135 K N 1.863 122.242 120.400 -0.036 0.000 2.307 135 K HA 0.251 4.570 4.320 -0.001 0.000 0.240 135 K C -0.621 176.003 176.600 0.040 0.000 1.214 135 K CA 0.234 56.510 56.287 -0.019 0.000 1.149 135 K CB -0.150 32.331 32.500 -0.032 0.000 1.668 135 K HN 0.480 nan 8.250 nan 0.000 0.314 136 S N -1.001 114.776 115.700 0.129 0.000 2.547 136 S HA 0.257 4.726 4.470 -0.001 0.000 0.270 136 S C 0.523 175.270 174.600 0.245 0.000 1.150 136 S CA -1.182 57.132 58.200 0.191 0.000 0.850 136 S CB 1.933 65.388 63.200 0.425 0.000 1.118 136 S HN 0.515 nan 8.310 nan 0.000 0.461 137 R N 0.178 120.803 120.500 0.208 0.000 2.091 137 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 137 R C 1.827 178.311 176.300 0.305 0.000 1.136 137 R CA 2.211 58.436 56.100 0.209 0.000 0.959 137 R CB -0.519 29.881 30.300 0.167 0.000 0.856 137 R HN 0.793 nan 8.270 nan 0.000 0.437 138 W N 0.748 122.182 121.300 0.224 0.000 2.301 138 W HA -0.338 4.322 4.660 -0.000 0.000 0.325 138 W C 1.937 178.581 176.519 0.208 0.000 1.250 138 W CA 2.108 59.596 57.345 0.239 0.000 1.261 138 W CB -1.135 28.536 29.460 0.351 0.000 1.157 138 W HN 0.233 nan 8.180 nan 0.000 0.473 139 Y N 1.535 121.805 120.300 -0.050 0.000 2.200 139 Y HA -0.248 4.301 4.550 -0.001 0.000 0.290 139 Y C 2.528 178.335 175.900 -0.156 0.000 1.137 139 Y CA 2.605 60.513 58.100 -0.320 0.000 1.163 139 Y CB -0.938 37.434 38.460 -0.148 0.000 0.988 139 Y HN -0.023 nan 8.280 nan 0.000 0.518 140 N N -0.148 118.644 118.700 0.153 0.000 2.120 140 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 140 N C 1.556 177.042 175.510 -0.039 0.000 1.024 140 N CA 1.528 54.621 53.050 0.072 0.000 0.852 140 N CB -0.154 38.404 38.487 0.117 0.000 1.003 140 N HN 0.522 nan 8.380 nan 0.000 0.424 141 Q N -0.234 119.557 119.800 -0.015 0.000 2.212 141 Q HA 0.010 4.349 4.340 -0.001 0.000 0.199 141 Q C 0.672 176.625 176.000 -0.078 0.000 0.950 141 Q CA 0.865 56.656 55.803 -0.020 0.000 0.863 141 Q CB 0.035 28.798 28.738 0.041 0.000 0.944 141 Q HN 0.417 nan 8.270 nan 0.000 0.465 142 T N -1.892 112.564 114.554 -0.163 0.000 3.410 142 T HA 0.292 4.641 4.350 -0.001 0.000 0.328 142 T C -2.326 172.121 174.700 -0.422 0.000 1.567 142 T CA -1.528 60.447 62.100 -0.209 0.000 1.626 142 T CB 1.478 70.288 68.868 -0.098 0.000 0.939 142 T HN -0.098 nan 8.240 nan 0.000 0.656 143 P HA -0.017 nan 4.420 nan 0.000 0.218 143 P C 1.065 178.014 177.300 -0.584 0.000 1.152 143 P CA 0.835 63.438 63.100 -0.829 0.000 0.826 143 P CB 0.285 31.571 31.700 -0.690 0.000 0.790 144 N N -0.172 118.327 118.700 -0.335 0.000 2.216 144 N HA -0.101 4.638 4.740 -0.001 0.000 0.183 144 N C 2.003 177.391 175.510 -0.203 0.000 1.017 144 N CA 0.713 53.626 53.050 -0.228 0.000 0.861 144 N CB -0.763 37.632 38.487 -0.154 0.000 0.986 144 N HN 0.058 nan 8.380 nan 0.000 0.428 145 R N 1.168 121.558 120.500 -0.184 0.000 2.073 145 R HA 0.032 4.371 4.340 -0.001 0.000 0.234 145 R C 1.789 178.017 176.300 -0.120 0.000 1.134 145 R CA 1.297 57.342 56.100 -0.092 0.000 0.952 145 R CB -0.400 29.896 30.300 -0.007 0.000 0.850 145 R HN 0.181 nan 8.270 nan 0.000 0.433 146 A N 1.272 123.863 122.820 -0.382 0.000 1.933 146 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 146 A C 2.135 179.588 177.584 -0.219 0.000 1.175 146 A CA 1.553 53.206 52.037 -0.640 0.000 0.628 146 A CB -0.314 17.833 19.000 -1.422 0.000 0.814 146 A HN 0.334 nan 8.150 nan 0.000 0.444 147 K N -0.514 119.778 120.400 -0.180 0.000 2.063 147 K HA -0.156 4.163 4.320 -0.001 0.000 0.208 147 K C 2.325 178.924 176.600 -0.002 0.000 1.048 147 K CA 1.634 57.914 56.287 -0.012 0.000 0.928 147 K CB -0.201 32.274 32.500 -0.042 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.349 120.807 120.500 -0.070 0.000 2.073 148 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 148 R C 2.334 178.696 176.300 0.104 0.000 1.134 148 R CA 1.428 57.459 56.100 -0.116 0.000 0.952 148 R CB -0.569 29.470 30.300 -0.436 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.571 121.609 119.914 0.206 0.000 2.295 149 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 149 V C 2.302 178.538 176.094 0.236 0.000 1.049 149 V CA 1.774 64.230 62.300 0.259 0.000 1.024 149 V CB -0.413 31.675 31.823 0.442 0.000 0.648 149 V HN 0.276 nan 8.190 nan 0.000 0.447 150 I N -0.113 120.659 120.570 0.337 0.000 2.226 150 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 150 I C 2.536 178.796 176.117 0.238 0.000 1.100 150 I CA 1.795 63.327 61.300 0.385 0.000 1.374 150 I CB -0.665 37.532 38.000 0.327 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N 0.128 114.763 114.554 0.134 0.000 2.788 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 151 T C 1.888 176.595 174.700 0.011 0.000 1.044 151 T CA 1.993 64.133 62.100 0.066 0.000 1.139 151 T CB -0.301 68.586 68.868 0.032 0.000 0.867 151 T HN 0.403 nan 8.240 nan 0.000 0.454 152 T N 1.621 116.168 114.554 -0.012 0.000 2.708 152 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 152 T C 1.567 176.128 174.700 -0.233 0.000 1.037 152 T CA 0.977 62.965 62.100 -0.188 0.000 1.146 152 T CB -0.481 68.242 68.868 -0.243 0.000 0.865 152 T HN 0.264 nan 8.240 nan 0.000 0.435 153 F N 1.353 121.236 119.950 -0.110 0.000 2.134 153 F HA 0.043 4.570 4.527 -0.001 0.000 0.299 153 F C 2.601 178.265 175.800 -0.226 0.000 1.097 153 F CA 0.770 58.685 58.000 -0.142 0.000 1.264 153 F CB -0.454 38.569 39.000 0.037 0.000 1.001 153 F HN -0.012 nan 8.300 nan 0.000 0.479 154 R N -0.107 120.452 120.500 0.098 0.000 2.092 154 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 154 R C 1.993 178.198 176.300 -0.158 0.000 1.119 154 R CA 1.964 58.100 56.100 0.060 0.000 0.970 154 R CB -0.283 30.084 30.300 0.112 0.000 0.864 154 R HN 0.433 nan 8.270 nan 0.000 0.440 155 T N -4.865 109.564 114.554 -0.208 0.000 2.990 155 T HA 0.199 4.548 4.350 -0.001 0.000 0.249 155 T C 1.248 175.742 174.700 -0.343 0.000 1.039 155 T CA 0.474 62.438 62.100 -0.226 0.000 1.036 155 T CB 0.668 69.463 68.868 -0.123 0.000 0.994 155 T HN 0.331 nan 8.240 nan 0.000 0.489 156 G N 2.075 110.613 108.800 -0.437 0.000 2.225 156 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.267 156 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.267 156 G C 0.224 174.886 174.900 -0.396 0.000 1.024 156 G CA 0.891 45.717 45.100 -0.456 0.000 0.784 156 G HN 1.283 nan 8.290 nan 0.000 0.507 157 T N -4.647 109.691 114.554 -0.358 0.000 2.907 157 T HA 0.580 4.929 4.350 -0.001 0.000 0.290 157 T C 0.415 174.918 174.700 -0.329 0.000 1.066 157 T CA -0.609 61.321 62.100 -0.285 0.000 1.012 157 T CB 1.353 70.163 68.868 -0.097 0.000 1.184 157 T HN 0.292 nan 8.240 nan 0.000 0.522 158 W N 0.323 121.625 121.300 0.004 0.000 3.400 158 W HA 0.254 4.914 4.660 -0.001 0.000 0.347 158 W C 0.792 177.365 176.519 0.090 0.000 1.218 158 W CA -0.578 56.803 57.345 0.061 0.000 1.837 158 W CB 0.011 29.491 29.460 0.033 0.000 1.067 158 W HN 0.737 nan 8.180 nan 0.000 0.701 159 D N 0.722 121.237 120.400 0.192 0.000 2.182 159 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 159 D C 2.207 178.570 176.300 0.105 0.000 0.986 159 D CA 1.477 55.553 54.000 0.126 0.000 0.847 159 D CB -0.328 40.506 40.800 0.056 0.000 0.942 159 D HN 0.176 nan 8.370 nan 0.000 0.467 160 A N -1.006 121.874 122.820 0.099 0.000 2.206 160 A HA -0.063 4.256 4.320 -0.001 0.000 0.211 160 A C 1.127 178.588 177.584 -0.205 0.000 1.158 160 A CA 0.614 52.611 52.037 -0.068 0.000 0.761 160 A CB -0.341 18.572 19.000 -0.144 0.000 0.801 160 A HN 0.269 nan 8.150 nan 0.000 0.473 161 Y N -0.789 119.591 120.300 0.133 0.000 2.430 161 Y HA 0.293 4.842 4.550 -0.002 0.000 0.248 161 Y C 1.388 177.318 175.900 0.050 0.000 1.108 161 Y CA 0.594 58.754 58.100 0.100 0.000 1.264 161 Y CB 0.418 38.967 38.460 0.149 0.000 1.172 161 Y HN 0.171 nan 8.280 nan 0.000 0.520 162 K N 1.260 121.776 120.400 0.194 0.000 2.297 162 K HA 0.377 4.696 4.320 -0.001 0.000 0.286 162 K C -0.934 175.700 176.600 0.056 0.000 1.053 162 K CA -0.488 55.861 56.287 0.102 0.000 0.940 162 K CB -0.114 32.453 32.500 0.111 0.000 1.019 162 K HN 0.248 nan 8.250 nan 0.000 0.475 163 N N 2.220 120.938 118.700 0.031 0.000 2.469 163 N HA 0.513 5.253 4.740 -0.001 0.000 0.253 163 N C -1.141 174.379 175.510 0.017 0.000 0.970 163 N CA -0.433 52.632 53.050 0.025 0.000 0.940 163 N CB 0.660 39.153 38.487 0.010 0.000 1.128 163 N HN 0.515 nan 8.380 nan 0.000 0.503 164 L N 0.000 121.242 121.223 0.032 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.024 0.000 0.813 164 L CB 0.000 42.084 42.059 0.041 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502