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 1ufl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLIVAIVRP EKLNEVLKAL FQAEVRGLTL SRVQGHGGET ERVETYRGTT DATA SEQUENCE VKMELHEKVR LEIGVSEPFV KPTVEAILKA ARTGEVGDGK IFVLPVEKVY DATA SEQUENCE RIRTGEED 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 0.839 121.245 120.400 0.011 0.000 2.340 2 K HA 0.810 5.128 4.320 -0.004 0.000 0.244 2 K C -1.826 174.788 176.600 0.023 0.000 0.973 2 K CA -0.747 55.553 56.287 0.021 0.000 0.828 2 K CB 2.804 35.326 32.500 0.035 0.000 1.226 2 K HN 0.660 nan 8.250 nan 0.000 0.437 3 L N 2.501 123.742 121.223 0.029 0.000 2.305 3 L HA 0.493 4.830 4.340 -0.004 0.000 0.284 3 L C -0.899 176.004 176.870 0.055 0.000 1.013 3 L CA -0.360 54.499 54.840 0.032 0.000 0.819 3 L CB 0.765 42.837 42.059 0.021 0.000 1.227 3 L HN 0.526 nan 8.230 nan 0.000 0.417 4 I N 5.516 126.123 120.570 0.061 0.000 2.392 4 I HA 0.446 4.613 4.170 -0.004 0.000 0.295 4 I C -0.742 175.434 176.117 0.099 0.000 0.985 4 I CA -0.826 60.526 61.300 0.086 0.000 1.221 4 I CB 1.826 39.870 38.000 0.073 0.000 1.366 4 I HN 0.275 nan 8.210 nan 0.000 0.467 5 V N 5.817 125.827 119.914 0.160 0.000 2.443 5 V HA 0.648 4.766 4.120 -0.004 0.000 0.293 5 V C -0.193 176.050 176.094 0.247 0.000 1.021 5 V CA -0.403 62.008 62.300 0.185 0.000 0.848 5 V CB 1.553 33.477 31.823 0.169 0.000 0.998 5 V HN 0.832 nan 8.190 nan 0.000 0.424 6 A N 5.858 128.768 122.820 0.150 0.000 2.371 6 A HA 0.929 5.247 4.320 -0.004 0.000 0.311 6 A C -1.176 176.465 177.584 0.094 0.000 1.068 6 A CA -0.490 51.610 52.037 0.105 0.000 0.744 6 A CB 1.198 20.230 19.000 0.053 0.000 1.239 6 A HN 0.631 nan 8.150 nan 0.000 0.435 7 I N 2.647 123.267 120.570 0.083 0.000 2.330 7 I HA 0.472 4.640 4.170 -0.004 0.000 0.289 7 I C 0.084 176.222 176.117 0.035 0.000 1.001 7 I CA -0.321 61.023 61.300 0.073 0.000 1.193 7 I CB 1.532 39.591 38.000 0.098 0.000 1.345 7 I HN 0.523 nan 8.210 nan 0.000 0.461 8 V N 3.528 123.462 119.914 0.033 0.000 2.876 8 V HA 0.666 4.784 4.120 -0.004 0.000 0.312 8 V C 0.172 176.278 176.094 0.019 0.000 1.085 8 V CA -1.251 61.060 62.300 0.018 0.000 0.945 8 V CB 1.722 33.555 31.823 0.017 0.000 1.017 8 V HN 0.625 nan 8.190 nan 0.000 0.428 9 R N 2.902 123.406 120.500 0.006 0.000 2.758 9 R HA 0.137 4.474 4.340 -0.004 0.000 0.263 9 R C -1.766 174.544 176.300 0.017 0.000 1.010 9 R CA -0.216 55.888 56.100 0.007 0.000 1.114 9 R CB 0.286 30.581 30.300 -0.008 0.000 0.985 9 R HN 0.602 nan 8.270 nan 0.000 0.439 10 P HA -0.163 nan 4.420 nan 0.000 0.218 10 P C 0.702 178.013 177.300 0.019 0.000 1.152 10 P CA 1.003 64.118 63.100 0.025 0.000 0.826 10 P CB 0.161 31.880 31.700 0.031 0.000 0.790 11 E N 0.043 120.251 120.200 0.014 0.000 2.338 11 E HA -0.153 4.195 4.350 -0.004 0.000 0.197 11 E C 1.092 177.697 176.600 0.007 0.000 1.007 11 E CA 1.156 57.562 56.400 0.010 0.000 0.849 11 E CB -0.648 29.056 29.700 0.006 0.000 0.774 11 E HN 0.166 nan 8.360 nan 0.000 0.506 12 K N 0.526 120.931 120.400 0.007 0.000 2.404 12 K HA 0.119 4.437 4.320 -0.004 0.000 0.194 12 K C 1.712 178.319 176.600 0.012 0.000 1.023 12 K CA -0.173 56.118 56.287 0.006 0.000 1.094 12 K CB 0.020 32.521 32.500 0.001 0.000 0.841 12 K HN 0.128 nan 8.250 nan 0.000 0.523 13 L N 1.703 122.936 121.223 0.017 0.000 1.994 13 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 13 L C 1.213 178.098 176.870 0.025 0.000 1.071 13 L CA 1.920 56.773 54.840 0.023 0.000 0.745 13 L CB -0.665 41.409 42.059 0.025 0.000 0.892 13 L HN 0.088 nan 8.230 nan 0.000 0.431 14 N N -0.074 118.638 118.700 0.020 0.000 2.120 14 N HA -0.231 4.507 4.740 -0.004 0.000 0.188 14 N C 1.782 177.304 175.510 0.020 0.000 1.024 14 N CA 1.488 54.550 53.050 0.020 0.000 0.852 14 N CB -0.318 38.176 38.487 0.011 0.000 1.003 14 N HN 0.526 nan 8.380 nan 0.000 0.424 15 E N 0.266 120.475 120.200 0.014 0.000 2.160 15 E HA -0.146 4.202 4.350 -0.004 0.000 0.195 15 E C 1.394 178.007 176.600 0.022 0.000 0.991 15 E CA 0.774 57.181 56.400 0.012 0.000 0.810 15 E CB 0.153 29.857 29.700 0.007 0.000 0.742 15 E HN 0.111 nan 8.360 nan 0.000 0.466 16 V N 0.707 120.637 119.914 0.027 0.000 2.346 16 V HA -0.198 3.920 4.120 -0.004 0.000 0.244 16 V C 2.312 178.438 176.094 0.053 0.000 1.037 16 V CA 1.178 63.498 62.300 0.035 0.000 1.029 16 V CB -0.287 31.555 31.823 0.031 0.000 0.663 16 V HN 0.312 nan 8.190 nan 0.000 0.454 17 L N -0.499 120.758 121.223 0.057 0.000 2.083 17 L HA -0.154 4.184 4.340 -0.004 0.000 0.209 17 L C 2.679 179.618 176.870 0.114 0.000 1.083 17 L CA 1.357 56.247 54.840 0.083 0.000 0.752 17 L CB -0.694 41.410 42.059 0.075 0.000 0.899 17 L HN 0.242 nan 8.230 nan 0.000 0.433 18 K N 0.385 120.830 120.400 0.074 0.000 2.026 18 K HA -0.146 4.172 4.320 -0.004 0.000 0.208 18 K C 2.241 178.900 176.600 0.098 0.000 1.048 18 K CA 1.587 57.910 56.287 0.059 0.000 0.929 18 K CB -0.398 32.108 32.500 0.009 0.000 0.713 18 K HN 0.298 nan 8.250 nan 0.000 0.439 19 A N 1.415 124.281 122.820 0.076 0.000 1.902 19 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 19 A C 2.286 179.933 177.584 0.105 0.000 1.181 19 A CA 1.225 53.307 52.037 0.074 0.000 0.623 19 A CB -0.599 18.429 19.000 0.046 0.000 0.818 19 A HN 0.190 nan 8.150 nan 0.000 0.443 20 L N -2.208 119.083 121.223 0.114 0.000 2.141 20 L HA -0.103 4.235 4.340 -0.004 0.000 0.209 20 L C 2.405 179.366 176.870 0.151 0.000 1.094 20 L CA 1.037 55.946 54.840 0.116 0.000 0.763 20 L CB -0.406 41.709 42.059 0.092 0.000 0.908 20 L HN 0.489 nan 8.230 nan 0.000 0.437 21 F N 0.703 120.675 119.950 0.037 0.000 2.146 21 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 21 F C 2.610 178.435 175.800 0.042 0.000 1.096 21 F CA 1.312 59.333 58.000 0.036 0.000 1.275 21 F CB -0.145 38.870 39.000 0.025 0.000 1.008 21 F HN 0.035 nan 8.300 nan 0.000 0.480 22 Q N 0.385 120.416 119.800 0.386 0.000 2.170 22 Q HA -0.046 4.292 4.340 -0.004 0.000 0.203 22 Q C 2.325 178.421 176.000 0.159 0.000 0.976 22 Q CA 1.379 57.335 55.803 0.255 0.000 0.858 22 Q CB -1.130 27.694 28.738 0.143 0.000 0.907 22 Q HN 0.490 nan 8.270 nan 0.000 0.433 23 A N 0.414 123.314 122.820 0.132 0.000 2.206 23 A HA -0.042 4.276 4.320 -0.004 0.000 0.211 23 A C 0.172 177.870 177.584 0.191 0.000 1.158 23 A CA 0.692 52.794 52.037 0.108 0.000 0.761 23 A CB -0.124 18.929 19.000 0.088 0.000 0.801 23 A HN 0.451 nan 8.150 nan 0.000 0.473 24 E N -2.288 117.986 120.200 0.123 0.000 2.833 24 E HA -0.124 4.223 4.350 -0.004 0.000 0.289 24 E C -0.567 176.052 176.600 0.032 0.000 0.980 24 E CA 0.520 56.958 56.400 0.063 0.000 0.897 24 E CB -2.222 27.594 29.700 0.194 0.000 1.440 24 E HN 0.272 nan 8.360 nan 0.000 0.410 25 V N 1.494 121.424 119.914 0.026 0.000 2.192 25 V HA 0.236 4.354 4.120 -0.004 0.000 0.264 25 V C 0.291 176.342 176.094 -0.073 0.000 1.155 25 V CA -0.202 62.099 62.300 0.001 0.000 1.005 25 V CB 0.259 32.136 31.823 0.090 0.000 1.201 25 V HN 0.136 nan 8.190 nan 0.000 0.468 26 R N 2.195 122.609 120.500 -0.144 0.000 2.221 26 R HA 0.672 5.009 4.340 -0.004 0.000 0.327 26 R C 0.612 176.856 176.300 -0.094 0.000 1.033 26 R CA 0.177 56.188 56.100 -0.147 0.000 0.887 26 R CB 1.423 31.594 30.300 -0.215 0.000 1.057 26 R HN 0.801 nan 8.270 nan 0.000 0.455 27 G N 2.834 111.601 108.800 -0.054 0.000 2.992 27 G HA2 0.174 4.132 3.960 -0.004 0.000 0.677 27 G HA3 0.174 4.132 3.960 -0.004 0.000 0.677 27 G C -1.273 173.615 174.900 -0.019 0.000 1.191 27 G CA -0.573 44.505 45.100 -0.037 0.000 1.178 27 G HN 0.509 nan 8.290 nan 0.000 0.506 28 L N -1.243 119.979 121.223 -0.002 0.000 2.892 28 L HA 1.027 5.365 4.340 -0.004 0.000 0.269 28 L C 0.003 176.882 176.870 0.015 0.000 1.058 28 L CA -0.433 54.412 54.840 0.009 0.000 0.923 28 L CB 1.200 43.270 42.059 0.019 0.000 1.518 28 L HN 1.118 nan 8.230 nan 0.000 0.402 29 T N -0.388 114.178 114.554 0.019 0.000 2.916 29 T HA 0.950 5.298 4.350 -0.004 0.000 0.292 29 T C -0.682 174.034 174.700 0.027 0.000 1.064 29 T CA -0.432 61.680 62.100 0.021 0.000 1.011 29 T CB 1.842 70.721 68.868 0.018 0.000 1.152 29 T HN 1.525 nan 8.240 nan 0.000 0.510 30 L N -1.850 119.388 121.223 0.027 0.000 2.600 30 L HA 1.003 5.341 4.340 -0.004 0.000 0.257 30 L C -0.749 176.137 176.870 0.027 0.000 1.048 30 L CA -0.875 53.983 54.840 0.030 0.000 0.869 30 L CB 1.500 43.579 42.059 0.033 0.000 1.482 30 L HN 1.262 nan 8.230 nan 0.000 0.408 31 S N -1.298 114.420 115.700 0.030 0.000 2.633 31 S HA 0.699 5.166 4.470 -0.004 0.000 0.271 31 S C -1.309 173.309 174.600 0.031 0.000 1.112 31 S CA -0.958 57.258 58.200 0.027 0.000 0.828 31 S CB 1.105 64.319 63.200 0.023 0.000 1.086 31 S HN 1.161 nan 8.310 nan 0.000 0.461 32 R N 0.136 120.654 120.500 0.029 0.000 2.457 32 R HA 0.888 5.226 4.340 -0.004 0.000 0.284 32 R C 0.234 176.555 176.300 0.034 0.000 1.024 32 R CA -0.589 55.531 56.100 0.034 0.000 1.025 32 R CB 1.006 31.325 30.300 0.031 0.000 1.063 32 R HN 1.160 nan 8.270 nan 0.000 0.493 33 V N -1.980 117.960 119.914 0.042 0.000 3.076 33 V HA 0.496 4.614 4.120 -0.004 0.000 0.311 33 V C -1.221 174.904 176.094 0.052 0.000 1.346 33 V CA -1.228 61.098 62.300 0.043 0.000 1.056 33 V CB 2.194 34.047 31.823 0.050 0.000 1.093 33 V HN 0.807 nan 8.190 nan 0.000 0.468 34 Q N 0.250 120.084 119.800 0.055 0.000 2.310 34 Q HA 0.668 5.006 4.340 -0.004 0.000 0.270 34 Q C -0.404 175.651 176.000 0.092 0.000 1.025 34 Q CA -0.127 55.716 55.803 0.066 0.000 0.772 34 Q CB 2.261 31.022 28.738 0.039 0.000 1.253 34 Q HN 1.205 nan 8.270 nan 0.000 0.450 35 G N 0.750 109.627 108.800 0.128 0.000 2.511 35 G HA2 0.483 4.441 3.960 -0.004 0.000 0.318 35 G HA3 0.483 4.441 3.960 -0.004 0.000 0.318 35 G C -1.591 173.448 174.900 0.231 0.000 1.210 35 G CA -0.257 44.936 45.100 0.156 0.000 0.969 35 G HN 0.558 nan 8.290 nan 0.000 0.484 36 H N -1.167 117.963 119.070 0.100 0.000 2.538 36 H HA 0.643 5.197 4.556 -0.003 0.000 0.353 36 H C 0.610 175.987 175.328 0.082 0.000 1.109 36 H CA 0.224 56.337 56.048 0.107 0.000 1.192 36 H CB 1.935 31.741 29.762 0.074 0.000 1.555 36 H HN 0.602 nan 8.280 nan 0.000 0.518 37 G N 2.196 110.666 108.800 -0.549 0.000 2.766 37 G HA2 0.368 4.326 3.960 -0.004 0.000 0.201 37 G HA3 0.368 4.326 3.960 -0.004 0.000 0.201 37 G C 0.333 174.894 174.900 -0.564 0.000 1.177 37 G CA 0.304 45.141 45.100 -0.439 0.000 0.773 37 G HN 0.849 nan 8.290 nan 0.000 0.648 38 G N -0.014 108.560 108.800 -0.376 0.000 2.569 38 G HA2 0.591 4.549 3.960 -0.004 0.000 0.300 38 G HA3 0.591 4.549 3.960 -0.004 0.000 0.300 38 G C -0.852 174.112 174.900 0.107 0.000 1.269 38 G CA -0.385 44.634 45.100 -0.134 0.000 0.959 38 G HN 0.334 nan 8.290 nan 0.000 0.478 39 E N -1.113 119.166 120.200 0.132 0.000 2.447 39 E HA 0.741 5.089 4.350 -0.004 0.000 0.251 39 E C -1.178 175.471 176.600 0.082 0.000 0.910 39 E CA -1.031 55.462 56.400 0.155 0.000 0.841 39 E CB 1.764 31.558 29.700 0.157 0.000 1.403 39 E HN 0.518 nan 8.360 nan 0.000 0.400 40 T N -0.492 114.100 114.554 0.064 0.000 3.705 40 T HA 0.089 4.437 4.350 -0.004 0.000 0.342 40 T C -1.385 173.330 174.700 0.025 0.000 1.043 40 T CA -0.692 61.431 62.100 0.039 0.000 1.071 40 T CB 0.878 69.769 68.868 0.038 0.000 1.124 40 T HN 0.492 nan 8.240 nan 0.000 0.467 41 E N 4.658 124.867 120.200 0.016 0.000 2.299 41 E HA 0.175 4.523 4.350 -0.004 0.000 0.272 41 E C -0.637 175.959 176.600 -0.006 0.000 1.043 41 E CA -0.325 56.077 56.400 0.003 0.000 0.895 41 E CB 0.483 30.184 29.700 0.001 0.000 1.011 41 E HN 0.444 nan 8.360 nan 0.000 0.432 42 R N 3.860 124.349 120.500 -0.018 0.000 2.337 42 R HA 0.260 4.598 4.340 -0.004 0.000 0.319 42 R C -0.556 175.709 176.300 -0.058 0.000 0.954 42 R CA -0.718 55.364 56.100 -0.031 0.000 0.840 42 R CB 1.413 31.695 30.300 -0.029 0.000 1.164 42 R HN 0.416 nan 8.270 nan 0.000 0.472 43 V N 0.175 120.056 119.914 -0.055 0.000 2.509 43 V HA 0.584 4.702 4.120 -0.004 0.000 0.284 43 V C 0.228 176.264 176.094 -0.096 0.000 1.047 43 V CA -0.602 61.655 62.300 -0.072 0.000 0.952 43 V CB 1.516 33.311 31.823 -0.047 0.000 0.988 43 V HN 0.664 nan 8.190 nan 0.000 0.469 44 E N 1.813 121.926 120.200 -0.146 0.000 2.459 44 E HA 0.419 4.767 4.350 -0.004 0.000 0.275 44 E C 0.622 177.131 176.600 -0.152 0.000 0.987 44 E CA -0.148 56.145 56.400 -0.179 0.000 0.828 44 E CB 2.029 31.515 29.700 -0.356 0.000 1.428 44 E HN 0.800 nan 8.360 nan 0.000 0.457 45 T N -1.844 112.648 114.554 -0.104 0.000 2.735 45 T HA -0.099 4.249 4.350 -0.004 0.000 0.256 45 T C 0.926 175.619 174.700 -0.011 0.000 1.042 45 T CA 0.789 62.875 62.100 -0.022 0.000 1.147 45 T CB -0.540 68.357 68.868 0.050 0.000 0.865 45 T HN 0.484 nan 8.240 nan 0.000 0.421 46 Y N 1.642 121.943 120.300 0.001 0.000 2.377 46 Y HA 0.627 5.175 4.550 -0.004 0.000 0.330 46 Y C 0.797 176.697 175.900 0.001 0.000 1.108 46 Y CA -1.704 56.397 58.100 0.001 0.000 1.308 46 Y CB 0.379 38.839 38.460 0.000 0.000 1.216 46 Y HN 0.223 nan 8.280 nan 0.000 0.518 47 R N 3.194 123.699 120.500 0.008 0.000 3.358 47 R HA -0.237 4.101 4.340 -0.004 0.000 0.248 47 R C 1.166 177.349 176.300 -0.195 0.000 0.981 47 R CA 0.681 56.745 56.100 -0.060 0.000 0.662 47 R CB -1.556 28.768 30.300 0.039 0.000 1.037 47 R HN 1.398 nan 8.270 nan 0.000 0.460 48 G N -0.647 108.039 108.800 -0.189 0.000 2.896 48 G HA2 -0.458 3.500 3.960 -0.004 0.000 0.656 48 G HA3 -0.458 3.500 3.960 -0.004 0.000 0.656 48 G C 0.228 175.016 174.900 -0.187 0.000 1.036 48 G CA 1.000 45.995 45.100 -0.175 0.000 0.822 48 G HN 0.563 nan 8.290 nan 0.000 0.897 49 T N 0.830 115.318 114.554 -0.111 0.000 2.908 49 T HA 0.443 4.791 4.350 -0.004 0.000 0.301 49 T C 0.341 174.995 174.700 -0.078 0.000 1.019 49 T CA 1.464 63.514 62.100 -0.084 0.000 1.152 49 T CB 0.494 69.332 68.868 -0.050 0.000 0.966 49 T HN 0.849 nan 8.240 nan 0.000 0.540 50 T N 2.810 117.325 114.554 -0.067 0.000 2.993 50 T HA 0.445 4.792 4.350 -0.004 0.000 0.312 50 T C -0.936 173.750 174.700 -0.023 0.000 1.115 50 T CA -0.743 61.331 62.100 -0.043 0.000 1.027 50 T CB 0.880 69.719 68.868 -0.047 0.000 1.116 50 T HN 0.278 nan 8.240 nan 0.000 0.464 51 V N 6.348 126.255 119.914 -0.012 0.000 2.368 51 V HA 0.387 4.505 4.120 -0.004 0.000 0.266 51 V C 0.540 176.634 176.094 0.001 0.000 1.045 51 V CA -0.625 61.674 62.300 -0.001 0.000 0.899 51 V CB 0.676 32.501 31.823 0.002 0.000 1.006 51 V HN 0.742 nan 8.190 nan 0.000 0.470 52 K N 5.929 126.336 120.400 0.012 0.000 2.316 52 K HA 0.375 4.692 4.320 -0.004 0.000 0.289 52 K C -0.265 176.352 176.600 0.028 0.000 1.070 52 K CA -0.112 56.185 56.287 0.016 0.000 0.928 52 K CB 0.984 33.499 32.500 0.026 0.000 1.039 52 K HN 0.669 nan 8.250 nan 0.000 0.480 53 M N 3.871 123.461 119.600 -0.017 0.000 2.066 53 M HA 0.165 4.643 4.480 -0.004 0.000 0.340 53 M C -0.808 175.471 176.300 -0.036 0.000 1.053 53 M CA -0.265 54.987 55.300 -0.081 0.000 0.983 53 M CB 0.729 33.179 32.600 -0.251 0.000 1.520 53 M HN 0.472 nan 8.290 nan 0.000 0.428 54 E N 4.881 125.167 120.200 0.144 0.000 2.249 54 E HA 0.461 4.808 4.350 -0.004 0.000 0.280 54 E C -1.341 175.358 176.600 0.164 0.000 1.016 54 E CA -0.480 55.985 56.400 0.109 0.000 0.830 54 E CB 1.860 31.652 29.700 0.153 0.000 1.081 54 E HN 0.712 nan 8.360 nan 0.000 0.395 55 L N 3.761 124.934 121.223 -0.083 0.000 2.329 55 L HA 0.427 4.765 4.340 -0.004 0.000 0.279 55 L C -0.134 176.575 176.870 -0.268 0.000 1.014 55 L CA -0.652 54.164 54.840 -0.039 0.000 0.814 55 L CB 1.171 43.211 42.059 -0.032 0.000 1.257 55 L HN 0.438 nan 8.230 nan 0.000 0.424 56 H N 0.959 120.071 119.070 0.070 0.000 2.747 56 H HA 0.233 4.787 4.556 -0.003 0.000 0.371 56 H C -0.935 174.417 175.328 0.040 0.000 1.161 56 H CA -0.917 55.159 56.048 0.047 0.000 1.167 56 H CB 2.537 32.323 29.762 0.040 0.000 1.732 56 H HN 0.448 nan 8.280 nan 0.000 0.544 57 E N 1.904 122.193 120.200 0.149 0.000 2.417 57 E HA 0.109 4.457 4.350 -0.004 0.000 0.261 57 E C -0.957 175.701 176.600 0.097 0.000 1.000 57 E CA 0.427 56.883 56.400 0.094 0.000 0.919 57 E CB 0.328 30.072 29.700 0.074 0.000 0.955 57 E HN 0.356 nan 8.360 nan 0.000 0.455 58 K N 1.559 122.004 120.400 0.076 0.000 2.495 58 K HA 0.586 4.904 4.320 -0.004 0.000 0.268 58 K C -1.596 175.037 176.600 0.054 0.000 1.008 58 K CA -0.843 55.483 56.287 0.066 0.000 0.882 58 K CB 2.036 34.581 32.500 0.075 0.000 1.443 58 K HN 0.249 nan 8.250 nan 0.000 0.447 59 V N 1.374 121.317 119.914 0.049 0.000 2.448 59 V HA 0.521 4.639 4.120 -0.004 0.000 0.295 59 V C -0.629 175.496 176.094 0.052 0.000 1.025 59 V CA -0.831 61.497 62.300 0.046 0.000 0.859 59 V CB 1.506 33.352 31.823 0.039 0.000 0.988 59 V HN 0.583 nan 8.190 nan 0.000 0.431 60 R N 4.240 124.772 120.500 0.053 0.000 2.229 60 R HA 0.652 4.990 4.340 -0.004 0.000 0.332 60 R C -1.457 174.876 176.300 0.054 0.000 0.989 60 R CA -0.514 55.624 56.100 0.062 0.000 0.842 60 R CB 0.683 31.019 30.300 0.060 0.000 1.119 60 R HN 0.612 nan 8.270 nan 0.000 0.456 61 L N 3.062 124.321 121.223 0.060 0.000 2.334 61 L HA 0.400 4.738 4.340 -0.004 0.000 0.275 61 L C 0.148 177.052 176.870 0.056 0.000 1.036 61 L CA -0.043 54.828 54.840 0.052 0.000 0.807 61 L CB 1.689 43.778 42.059 0.050 0.000 1.231 61 L HN 0.661 nan 8.230 nan 0.000 0.438 62 E N 2.458 122.684 120.200 0.045 0.000 3.651 62 E HA 0.347 4.695 4.350 -0.004 0.000 0.220 62 E C -1.163 175.457 176.600 0.034 0.000 1.222 62 E CA -0.455 55.970 56.400 0.042 0.000 1.114 62 E CB 0.420 30.139 29.700 0.032 0.000 1.278 62 E HN 0.424 nan 8.360 nan 0.000 0.412 63 I N 0.785 121.379 120.570 0.039 0.000 2.575 63 I HA 0.301 4.468 4.170 -0.004 0.000 0.285 63 I C 1.020 177.153 176.117 0.026 0.000 1.085 63 I CA -0.190 61.128 61.300 0.029 0.000 1.403 63 I CB 1.233 39.255 38.000 0.037 0.000 1.409 63 I HN 0.219 nan 8.210 nan 0.000 0.557 64 G N 4.896 113.701 108.800 0.009 0.000 2.335 64 G HA2 0.627 4.585 3.960 -0.004 0.000 0.314 64 G HA3 0.627 4.585 3.960 -0.004 0.000 0.314 64 G C -0.728 174.169 174.900 -0.005 0.000 1.129 64 G CA -0.487 44.614 45.100 0.001 0.000 0.912 64 G HN 0.704 nan 8.290 nan 0.000 0.443 65 V N 0.439 120.360 119.914 0.012 0.000 2.841 65 V HA 0.831 4.949 4.120 -0.004 0.000 0.310 65 V C 0.291 176.403 176.094 0.030 0.000 1.090 65 V CA -0.747 61.566 62.300 0.022 0.000 0.930 65 V CB 1.187 33.065 31.823 0.091 0.000 1.014 65 V HN 1.041 nan 8.190 nan 0.000 0.425 66 S N 2.084 117.791 115.700 0.012 0.000 2.580 66 S HA 0.217 4.685 4.470 -0.004 0.000 0.266 66 S C 0.878 175.539 174.600 0.101 0.000 1.354 66 S CA 0.151 58.368 58.200 0.029 0.000 1.008 66 S CB 0.784 63.980 63.200 -0.006 0.000 0.898 66 S HN 0.853 nan 8.310 nan 0.000 0.555 67 E N 1.465 121.711 120.200 0.076 0.000 2.038 67 E HA -0.078 4.270 4.350 -0.004 0.000 0.195 67 E C -0.540 176.122 176.600 0.104 0.000 1.000 67 E CA 1.443 57.888 56.400 0.074 0.000 0.803 67 E CB -2.308 27.419 29.700 0.045 0.000 0.750 67 E HN 0.626 nan 8.360 nan 0.000 0.448 68 P HA -0.099 nan 4.420 nan 0.000 0.229 68 P C 0.475 177.833 177.300 0.098 0.000 1.150 68 P CA 0.922 64.104 63.100 0.137 0.000 0.765 68 P CB -0.134 31.688 31.700 0.204 0.000 0.783 69 F N -2.770 117.175 119.950 -0.008 0.000 2.683 69 F HA 0.094 4.618 4.527 -0.004 0.000 0.306 69 F C 1.723 177.521 175.800 -0.004 0.000 1.102 69 F CA 0.031 58.026 58.000 -0.008 0.000 1.244 69 F CB -0.226 38.767 39.000 -0.012 0.000 1.029 69 F HN -0.298 nan 8.300 nan 0.000 0.545 70 V N -0.245 119.727 119.914 0.096 0.000 2.302 70 V HA -0.212 3.906 4.120 -0.004 0.000 0.243 70 V C 2.197 178.299 176.094 0.014 0.000 1.036 70 V CA 1.638 63.974 62.300 0.060 0.000 1.020 70 V CB -0.479 31.372 31.823 0.046 0.000 0.657 70 V HN 0.162 nan 8.190 nan 0.000 0.453 71 K N 0.298 120.687 120.400 -0.019 0.000 2.063 71 K HA -0.140 4.177 4.320 -0.004 0.000 0.208 71 K C -0.126 176.436 176.600 -0.062 0.000 1.048 71 K CA 1.902 58.165 56.287 -0.040 0.000 0.928 71 K CB -1.303 31.166 32.500 -0.051 0.000 0.713 71 K HN 0.430 nan 8.250 nan 0.000 0.442 72 P HA -0.079 nan 4.420 nan 0.000 0.217 72 P C 1.054 178.321 177.300 -0.055 0.000 1.151 72 P CA 1.264 64.279 63.100 -0.141 0.000 0.828 72 P CB 0.108 31.604 31.700 -0.339 0.000 0.788 73 T N -0.758 113.793 114.554 -0.005 0.000 2.737 73 T HA -0.091 4.257 4.350 -0.004 0.000 0.265 73 T C 1.835 176.549 174.700 0.023 0.000 1.038 73 T CA 1.272 63.399 62.100 0.044 0.000 1.144 73 T CB -1.012 67.909 68.868 0.089 0.000 0.866 73 T HN -0.146 nan 8.240 nan 0.000 0.434 74 V N 1.825 121.745 119.914 0.011 0.000 2.295 74 V HA -0.151 3.967 4.120 -0.004 0.000 0.246 74 V C 2.710 178.798 176.094 -0.010 0.000 1.049 74 V CA 1.586 63.886 62.300 -0.000 0.000 1.024 74 V CB -0.569 31.250 31.823 -0.007 0.000 0.648 74 V HN 0.386 nan 8.190 nan 0.000 0.447 75 E N 0.573 120.762 120.200 -0.018 0.000 2.038 75 E HA -0.230 4.118 4.350 -0.004 0.000 0.195 75 E C 2.388 178.980 176.600 -0.013 0.000 1.000 75 E CA 1.714 58.101 56.400 -0.021 0.000 0.803 75 E CB -0.821 28.860 29.700 -0.032 0.000 0.750 75 E HN 0.566 nan 8.360 nan 0.000 0.448 76 A N 0.977 123.793 122.820 -0.007 0.000 1.940 76 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 76 A C 2.347 179.938 177.584 0.011 0.000 1.176 76 A CA 1.428 53.470 52.037 0.007 0.000 0.631 76 A CB -0.624 18.389 19.000 0.022 0.000 0.814 76 A HN 0.212 nan 8.150 nan 0.000 0.446 77 I N -0.797 119.779 120.570 0.010 0.000 2.235 77 I HA -0.167 4.000 4.170 -0.004 0.000 0.241 77 I C 2.342 178.457 176.117 -0.005 0.000 1.085 77 I CA 0.742 62.047 61.300 0.008 0.000 1.378 77 I CB -0.483 37.524 38.000 0.011 0.000 1.076 77 I HN 0.249 nan 8.210 nan 0.000 0.415 78 L N 1.015 122.230 121.223 -0.014 0.000 2.021 78 L HA -0.302 4.036 4.340 -0.004 0.000 0.215 78 L C 2.705 179.565 176.870 -0.018 0.000 1.074 78 L CA 1.813 56.639 54.840 -0.023 0.000 0.760 78 L CB -0.679 41.363 42.059 -0.027 0.000 0.889 78 L HN 0.284 nan 8.230 nan 0.000 0.433 79 K N 0.182 120.574 120.400 -0.013 0.000 2.001 79 K HA -0.160 4.158 4.320 -0.004 0.000 0.208 79 K C 2.111 178.707 176.600 -0.006 0.000 1.048 79 K CA 1.364 57.644 56.287 -0.011 0.000 0.932 79 K CB -0.143 32.351 32.500 -0.009 0.000 0.715 79 K HN 0.250 nan 8.250 nan 0.000 0.437 80 A N 0.444 123.263 122.820 -0.000 0.000 2.070 80 A HA -0.029 4.289 4.320 -0.004 0.000 0.220 80 A C 2.056 179.640 177.584 0.001 0.000 1.159 80 A CA 1.749 53.788 52.037 0.004 0.000 0.656 80 A CB -0.423 18.586 19.000 0.014 0.000 0.800 80 A HN 0.505 nan 8.150 nan 0.000 0.453 81 A N -0.963 121.854 122.820 -0.004 0.000 2.014 81 A HA 0.257 4.575 4.320 -0.004 0.000 0.210 81 A C 1.373 178.948 177.584 -0.016 0.000 1.188 81 A CA 0.105 52.137 52.037 -0.008 0.000 0.731 81 A CB -0.219 18.776 19.000 -0.008 0.000 0.858 81 A HN 0.446 nan 8.150 nan 0.000 0.464 82 R N -0.216 120.273 120.500 -0.019 0.000 2.678 82 R HA 0.118 4.455 4.340 -0.004 0.000 0.264 82 R C 0.283 176.569 176.300 -0.022 0.000 0.995 82 R CA 1.386 57.472 56.100 -0.024 0.000 1.098 82 R CB 0.247 30.533 30.300 -0.023 0.000 0.949 82 R HN 0.247 nan 8.270 nan 0.000 0.422 83 T N 0.838 115.376 114.554 -0.027 0.000 3.098 83 T HA 0.210 4.558 4.350 -0.004 0.000 0.256 83 T C 0.750 175.433 174.700 -0.028 0.000 0.921 83 T CA 0.441 62.525 62.100 -0.027 0.000 0.916 83 T CB 0.621 69.470 68.868 -0.032 0.000 1.246 83 T HN 0.851 nan 8.240 nan 0.000 0.511 84 G N 1.673 110.454 108.800 -0.032 0.000 2.195 84 G HA2 -0.172 3.786 3.960 -0.004 0.000 0.246 84 G HA3 -0.172 3.786 3.960 -0.004 0.000 0.246 84 G C -0.093 174.785 174.900 -0.036 0.000 0.984 84 G CA 0.036 45.117 45.100 -0.032 0.000 0.633 84 G HN 0.422 nan 8.290 nan 0.000 0.525 85 E N -0.188 119.987 120.200 -0.042 0.000 2.254 85 E HA 0.585 4.932 4.350 -0.004 0.000 0.261 85 E C 0.589 177.151 176.600 -0.064 0.000 1.051 85 E CA -0.866 55.504 56.400 -0.050 0.000 0.902 85 E CB 1.575 31.244 29.700 -0.053 0.000 1.168 85 E HN 0.139 nan 8.360 nan 0.000 0.423 86 V N 1.034 120.904 119.914 -0.073 0.000 2.529 86 V HA 0.283 4.401 4.120 -0.004 0.000 0.292 86 V C 1.208 177.229 176.094 -0.122 0.000 1.028 86 V CA 1.739 63.985 62.300 -0.090 0.000 1.074 86 V CB 0.284 32.055 31.823 -0.087 0.000 0.958 86 V HN 0.927 nan 8.190 nan 0.000 0.481 87 G N 4.186 112.917 108.800 -0.115 0.000 2.131 87 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.201 87 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.201 87 G C 0.299 175.148 174.900 -0.086 0.000 1.000 87 G CA 0.108 45.135 45.100 -0.121 0.000 0.680 87 G HN 0.706 nan 8.290 nan 0.000 0.514 88 D N 0.416 120.774 120.400 -0.070 0.000 2.312 88 D HA 0.382 5.020 4.640 -0.004 0.000 0.211 88 D C 1.770 178.046 176.300 -0.041 0.000 0.964 88 D CA 2.421 56.389 54.000 -0.052 0.000 0.877 88 D CB 0.134 40.905 40.800 -0.049 0.000 0.924 88 D HN 1.674 nan 8.370 nan 0.000 0.515 89 G N -0.309 108.465 108.800 -0.043 0.000 2.373 89 G HA2 -0.050 3.908 3.960 -0.004 0.000 0.634 89 G HA3 -0.050 3.908 3.960 -0.004 0.000 0.634 89 G C -0.988 173.871 174.900 -0.069 0.000 1.267 89 G CA -0.533 44.548 45.100 -0.032 0.000 1.008 89 G HN 0.214 nan 8.290 nan 0.000 0.497 90 K N -1.065 119.280 120.400 -0.092 0.000 2.556 90 K HA 0.744 5.062 4.320 -0.004 0.000 0.274 90 K C -1.133 175.297 176.600 -0.284 0.000 0.966 90 K CA -0.987 55.161 56.287 -0.232 0.000 0.865 90 K CB 1.690 33.992 32.500 -0.329 0.000 1.444 90 K HN 0.621 nan 8.250 nan 0.000 0.433 91 I N 2.785 123.111 120.570 -0.406 0.000 2.545 91 I HA 0.453 4.621 4.170 -0.004 0.000 0.292 91 I C -1.159 174.695 176.117 -0.439 0.000 1.040 91 I CA -0.860 60.275 61.300 -0.275 0.000 1.068 91 I CB 1.458 39.386 38.000 -0.120 0.000 1.251 91 I HN 0.447 nan 8.210 nan 0.000 0.424 92 F N 4.293 124.250 119.950 0.012 0.000 2.551 92 F HA 0.586 5.111 4.527 -0.003 0.000 0.316 92 F C -0.276 175.532 175.800 0.012 0.000 1.089 92 F CA -0.981 57.026 58.000 0.012 0.000 0.915 92 F CB 2.079 41.087 39.000 0.013 0.000 1.186 92 F HN -0.050 nan 8.300 nan 0.000 0.456 93 V N 4.600 124.629 119.914 0.192 0.000 2.448 93 V HA 0.566 4.684 4.120 -0.004 0.000 0.295 93 V C -0.426 175.732 176.094 0.107 0.000 1.025 93 V CA -0.617 61.752 62.300 0.115 0.000 0.859 93 V CB 1.578 33.443 31.823 0.070 0.000 0.988 93 V HN 0.553 nan 8.190 nan 0.000 0.431 94 L N 6.112 127.383 121.223 0.079 0.000 2.323 94 L HA 0.652 4.989 4.340 -0.004 0.000 0.265 94 L C -2.669 174.220 176.870 0.032 0.000 1.012 94 L CA -1.977 52.893 54.840 0.051 0.000 0.820 94 L CB 2.475 44.553 42.059 0.031 0.000 1.334 94 L HN 0.384 nan 8.230 nan 0.000 0.427 95 P HA 0.193 nan 4.420 nan 0.000 0.281 95 P C -1.207 176.097 177.300 0.006 0.000 1.252 95 P CA -0.198 62.910 63.100 0.013 0.000 0.778 95 P CB 1.019 32.726 31.700 0.011 0.000 0.895 96 V N 4.549 124.463 119.914 0.000 0.000 2.349 96 V HA 0.096 4.213 4.120 -0.004 0.000 0.284 96 V C 1.247 177.329 176.094 -0.020 0.000 1.014 96 V CA -0.333 61.962 62.300 -0.009 0.000 0.826 96 V CB 1.298 33.113 31.823 -0.014 0.000 1.009 96 V HN 0.543 nan 8.190 nan 0.000 0.431 97 E N 2.738 122.930 120.200 -0.014 0.000 2.038 97 E HA -0.087 4.261 4.350 -0.004 0.000 0.195 97 E C 0.406 176.975 176.600 -0.052 0.000 1.000 97 E CA 1.259 57.649 56.400 -0.017 0.000 0.803 97 E CB 0.203 29.906 29.700 0.005 0.000 0.750 97 E HN 0.490 nan 8.360 nan 0.000 0.448 98 K N -0.747 119.605 120.400 -0.079 0.000 2.556 98 K HA 0.459 4.777 4.320 -0.004 0.000 0.274 98 K C -1.097 175.350 176.600 -0.254 0.000 0.966 98 K CA -0.683 55.473 56.287 -0.219 0.000 0.865 98 K CB 2.842 35.164 32.500 -0.297 0.000 1.444 98 K HN -0.207 nan 8.250 nan 0.000 0.433 99 V N 2.357 122.033 119.914 -0.396 0.000 2.498 99 V HA 0.319 4.437 4.120 -0.004 0.000 0.283 99 V C -1.382 174.518 176.094 -0.322 0.000 1.015 99 V CA -0.958 61.194 62.300 -0.247 0.000 0.867 99 V CB 0.599 32.344 31.823 -0.130 0.000 1.025 99 V HN 0.576 nan 8.190 nan 0.000 0.441 100 Y N 2.457 122.750 120.300 -0.011 0.000 2.310 100 Y HA 0.651 5.199 4.550 -0.004 0.000 0.326 100 Y C 0.723 176.615 175.900 -0.014 0.000 1.151 100 Y CA -0.759 57.334 58.100 -0.012 0.000 1.195 100 Y CB 1.002 39.456 38.460 -0.010 0.000 1.210 100 Y HN 0.543 nan 8.280 nan 0.000 0.483 101 R N 3.353 123.929 120.500 0.127 0.000 2.565 101 R HA 0.335 4.673 4.340 -0.004 0.000 0.286 101 R C 0.430 176.772 176.300 0.070 0.000 1.256 101 R CA 0.098 56.238 56.100 0.066 0.000 1.238 101 R CB -1.034 29.282 30.300 0.027 0.000 1.153 101 R HN 0.931 nan 8.270 nan 0.000 0.553 102 I N 1.604 122.213 120.570 0.066 0.000 2.210 102 I HA -0.513 3.655 4.170 -0.004 0.000 0.249 102 I C 2.302 178.433 176.117 0.023 0.000 1.047 102 I CA 1.755 63.077 61.300 0.037 0.000 1.323 102 I CB -0.296 37.717 38.000 0.022 0.000 1.017 102 I HN 0.640 nan 8.210 nan 0.000 0.427 103 R N 0.625 121.137 120.500 0.020 0.000 2.277 103 R HA -0.215 4.123 4.340 -0.004 0.000 0.199 103 R C 2.487 178.796 176.300 0.015 0.000 1.020 103 R CA 3.048 59.156 56.100 0.012 0.000 0.911 103 R CB -0.823 29.482 30.300 0.008 0.000 0.725 103 R HN 0.496 nan 8.270 nan 0.000 0.483 104 T N -2.279 112.285 114.554 0.016 0.000 2.718 104 T HA -0.198 4.149 4.350 -0.004 0.000 0.266 104 T C 1.493 176.208 174.700 0.025 0.000 1.033 104 T CA 1.942 64.052 62.100 0.018 0.000 1.151 104 T CB -0.835 68.044 68.868 0.019 0.000 0.853 104 T HN 0.773 nan 8.240 nan 0.000 0.466 105 G N 0.531 109.354 108.800 0.039 0.000 2.141 105 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.231 105 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.231 105 G C -0.119 174.831 174.900 0.084 0.000 0.984 105 G CA 0.275 45.398 45.100 0.039 0.000 0.660 105 G HN 0.696 nan 8.290 nan 0.000 0.525 106 E N -0.149 120.114 120.200 0.105 0.000 2.450 106 E HA 0.568 4.916 4.350 -0.004 0.000 0.248 106 E C 0.611 177.299 176.600 0.147 0.000 0.930 106 E CA -0.639 55.839 56.400 0.131 0.000 0.854 106 E CB 0.734 30.470 29.700 0.060 0.000 1.355 106 E HN 0.480 nan 8.360 nan 0.000 0.402 107 E N 0.413 120.640 120.200 0.046 0.000 3.466 107 E HA 0.378 4.726 4.350 -0.004 0.000 0.265 107 E C -0.810 175.751 176.600 -0.065 0.000 1.291 107 E CA -0.471 55.873 56.400 -0.094 0.000 1.226 107 E CB 0.539 30.118 29.700 -0.202 0.000 1.404 107 E HN 0.353 nan 8.360 nan 0.000 0.697 108 D N 0.000 120.341 120.400 -0.098 0.000 6.856 108 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 108 D CA 0.000 53.955 54.000 -0.076 0.000 0.868 108 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 108 D HN 0.000 nan 8.370 nan 0.000 0.683