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 2fj2_1_D DATA FIRST_RESID 5 DATA SEQUENCE WHRPDKccLG YQKRPLPQVL LSSWYPTSQL cSKPGVIFLT KRGRQVcADK DATA SEQUENCE SKDWVKKLMQ QLPVTAR 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.508 176.519 -0.018 0.000 1.175 5 W CA 0.000 57.357 57.345 0.020 0.000 1.226 5 W CB 0.000 29.466 29.460 0.009 0.000 1.126 6 H N 2.399 121.471 119.070 0.004 0.000 2.689 6 H HA 0.627 5.183 4.556 -0.000 0.000 0.346 6 H C -0.270 175.061 175.328 0.006 0.000 1.037 6 H CA -0.431 55.620 56.048 0.005 0.000 1.234 6 H CB 2.103 31.868 29.762 0.005 0.000 1.572 6 H HN 0.618 nan 8.280 nan 0.000 0.524 7 R N 2.775 123.345 120.500 0.117 0.000 2.787 7 R HA 0.451 4.790 4.340 -0.001 0.000 0.271 7 R C -2.172 174.182 176.300 0.091 0.000 0.993 7 R CA -1.835 54.311 56.100 0.078 0.000 0.993 7 R CB 1.011 31.329 30.300 0.030 0.000 1.155 7 R HN 0.433 nan 8.270 nan 0.000 0.486 8 P HA 0.246 nan 4.420 nan 0.000 0.281 8 P C -1.109 176.222 177.300 0.052 0.000 1.249 8 P CA -0.309 62.824 63.100 0.055 0.000 0.810 8 P CB 0.933 32.657 31.700 0.040 0.000 1.008 9 D N 0.958 121.388 120.400 0.051 0.000 2.505 9 D HA 0.182 4.822 4.640 -0.001 0.000 0.249 9 D C -0.483 175.846 176.300 0.049 0.000 1.082 9 D CA -0.515 53.517 54.000 0.052 0.000 0.839 9 D CB 2.144 42.976 40.800 0.053 0.000 1.317 9 D HN 0.212 nan 8.370 nan 0.000 0.497 10 K N 1.657 122.091 120.400 0.057 0.000 2.382 10 K HA 0.171 4.491 4.320 -0.001 0.000 0.286 10 K C -0.625 176.010 176.600 0.058 0.000 1.062 10 K CA 0.102 56.425 56.287 0.059 0.000 1.000 10 K CB 0.301 32.844 32.500 0.073 0.000 0.954 10 K HN 0.300 nan 8.250 nan 0.000 0.470 11 c N 2.564 121.194 118.600 0.051 0.000 2.595 11 c HA 0.438 5.008 4.570 -0.001 0.000 0.338 11 c C -0.109 174.017 174.090 0.061 0.000 1.219 11 c CA -1.042 55.317 56.329 0.051 0.000 1.811 11 c CB 1.291 43.825 42.510 0.041 0.000 2.313 11 c HN 0.759 nan 8.230 nan 0.000 0.499 12 c N 2.517 121.165 118.600 0.081 0.000 2.225 12 c HA 0.328 4.897 4.570 -0.001 0.000 0.328 12 c C 0.944 175.081 174.090 0.079 0.000 1.187 12 c CA -0.198 56.202 56.329 0.119 0.000 1.665 12 c CB -0.973 41.661 42.510 0.208 0.000 2.253 12 c HN 0.757 nan 8.230 nan 0.000 0.497 13 L N 3.333 124.565 121.223 0.015 0.000 2.653 13 L HA 0.413 4.753 4.340 -0.001 0.000 0.231 13 L C 1.192 177.974 176.870 -0.147 0.000 1.153 13 L CA 0.510 55.320 54.840 -0.050 0.000 0.933 13 L CB -0.678 41.367 42.059 -0.024 0.000 1.175 13 L HN 0.918 nan 8.230 nan 0.000 0.473 14 G N -2.045 106.627 108.800 -0.212 0.000 2.429 14 G HA2 0.385 4.345 3.960 -0.001 0.000 0.300 14 G HA3 0.385 4.345 3.960 -0.001 0.000 0.300 14 G C -1.981 172.816 174.900 -0.171 0.000 1.598 14 G CA -0.588 44.310 45.100 -0.336 0.000 0.863 14 G HN -0.203 nan 8.290 nan 0.000 0.614 15 Y N -0.266 120.068 120.300 0.056 0.000 2.549 15 Y HA 0.687 5.237 4.550 -0.001 0.000 0.339 15 Y C 0.445 176.420 175.900 0.124 0.000 1.053 15 Y CA -1.649 56.501 58.100 0.084 0.000 1.105 15 Y CB 1.769 40.272 38.460 0.072 0.000 1.258 15 Y HN 0.649 nan 8.280 nan 0.000 0.478 16 Q N 1.649 121.663 119.800 0.356 0.000 2.286 16 Q HA 0.363 4.703 4.340 -0.001 0.000 0.267 16 Q C 0.720 176.936 176.000 0.360 0.000 1.028 16 Q CA 0.346 56.334 55.803 0.308 0.000 0.901 16 Q CB 1.372 30.312 28.738 0.338 0.000 1.183 16 Q HN 0.814 nan 8.270 nan 0.000 0.392 17 K N 3.173 123.707 120.400 0.223 0.000 1.980 17 K HA 0.087 4.407 4.320 -0.001 0.000 0.208 17 K C 1.328 177.978 176.600 0.082 0.000 1.043 17 K CA 1.659 58.056 56.287 0.184 0.000 0.938 17 K CB -1.550 31.009 32.500 0.098 0.000 0.724 17 K HN 0.879 nan 8.250 nan 0.000 0.438 18 R N 2.156 122.626 120.500 -0.050 0.000 2.570 18 R HA 0.348 4.688 4.340 -0.001 0.000 0.277 18 R C -2.309 173.640 176.300 -0.586 0.000 1.039 18 R CA -1.200 54.757 56.100 -0.238 0.000 1.065 18 R CB -0.964 29.236 30.300 -0.166 0.000 0.964 18 R HN 0.481 nan 8.270 nan 0.000 0.428 19 P HA 0.162 nan 4.420 nan 0.000 0.271 19 P C -0.579 176.154 177.300 -0.945 0.000 1.238 19 P CA -0.198 61.770 63.100 -1.887 0.000 0.794 19 P CB 0.441 31.363 31.700 -1.296 0.000 0.959 20 L N 1.403 122.192 121.223 -0.723 0.000 2.356 20 L HA 0.469 4.809 4.340 -0.001 0.000 0.277 20 L C -2.387 174.398 176.870 -0.142 0.000 0.996 20 L CA -2.410 52.292 54.840 -0.230 0.000 0.822 20 L CB 1.742 43.779 42.059 -0.036 0.000 1.256 20 L HN 0.158 nan 8.230 nan 0.000 0.413 21 P HA 0.110 nan 4.420 nan 0.000 0.276 21 P C -0.138 177.128 177.300 -0.056 0.000 1.235 21 P CA -0.519 62.537 63.100 -0.074 0.000 0.772 21 P CB 0.822 32.484 31.700 -0.063 0.000 0.871 22 Q N 1.721 121.496 119.800 -0.041 0.000 2.291 22 Q HA -0.075 4.265 4.340 -0.001 0.000 0.205 22 Q C 1.346 177.344 176.000 -0.004 0.000 0.970 22 Q CA 1.034 56.819 55.803 -0.031 0.000 0.876 22 Q CB -1.069 27.665 28.738 -0.007 0.000 0.935 22 Q HN 0.182 nan 8.270 nan 0.000 0.455 23 V N 0.206 120.117 119.914 -0.005 0.000 3.078 23 V HA -0.117 4.003 4.120 -0.001 0.000 0.265 23 V C 1.209 177.307 176.094 0.006 0.000 1.122 23 V CA 1.043 63.345 62.300 0.003 0.000 1.141 23 V CB -0.067 31.755 31.823 -0.002 0.000 0.735 23 V HN 0.423 nan 8.190 nan 0.000 0.498 24 L N -1.038 120.185 121.223 0.001 0.000 2.556 24 L HA 0.348 4.688 4.340 -0.001 0.000 0.226 24 L C 0.622 177.509 176.870 0.028 0.000 1.089 24 L CA 0.940 55.785 54.840 0.009 0.000 0.864 24 L CB -0.434 41.623 42.059 -0.003 0.000 1.067 24 L HN 0.210 nan 8.230 nan 0.000 0.477 25 L N -1.971 119.269 121.223 0.029 0.000 2.334 25 L HA 0.466 4.805 4.340 -0.001 0.000 0.272 25 L C 1.316 178.243 176.870 0.094 0.000 1.020 25 L CA -0.042 54.841 54.840 0.072 0.000 0.812 25 L CB 1.430 43.522 42.059 0.055 0.000 1.264 25 L HN -0.126 nan 8.230 nan 0.000 0.439 26 S N -0.063 115.711 115.700 0.123 0.000 2.545 26 S HA 0.254 4.723 4.470 -0.001 0.000 0.232 26 S C 0.530 175.213 174.600 0.138 0.000 1.070 26 S CA 0.515 58.778 58.200 0.106 0.000 0.923 26 S CB 0.282 63.527 63.200 0.074 0.000 0.806 26 S HN 0.887 nan 8.310 nan 0.000 0.506 27 S N -0.091 115.729 115.700 0.201 0.000 2.661 27 S HA 0.647 5.117 4.470 -0.001 0.000 0.268 27 S C -1.689 173.141 174.600 0.383 0.000 1.162 27 S CA -0.789 57.541 58.200 0.216 0.000 0.817 27 S CB 0.537 63.773 63.200 0.059 0.000 1.141 27 S HN 0.943 nan 8.310 nan 0.000 0.477 28 W N -0.220 121.184 121.300 0.173 0.000 3.127 28 W HA 0.752 5.412 4.660 -0.000 0.000 0.330 28 W C -2.627 173.950 176.519 0.096 0.000 1.187 28 W CA -1.161 56.228 57.345 0.072 0.000 1.198 28 W CB 0.820 30.242 29.460 -0.062 0.000 1.408 28 W HN 0.850 nan 8.180 nan 0.000 0.529 29 Y N 3.669 124.039 120.300 0.117 0.000 2.442 29 Y HA 0.404 4.953 4.550 -0.001 0.000 0.344 29 Y C -2.172 173.836 175.900 0.179 0.000 0.976 29 Y CA -2.551 55.535 58.100 -0.024 0.000 1.040 29 Y CB 3.167 41.588 38.460 -0.066 0.000 1.228 29 Y HN 0.052 nan 8.280 nan 0.000 0.451 30 P HA 0.079 nan 4.420 nan 0.000 0.287 30 P C -0.583 176.563 177.300 -0.257 0.000 1.281 30 P CA -0.177 62.858 63.100 -0.109 0.000 0.781 30 P CB 1.120 32.786 31.700 -0.057 0.000 0.903 31 T N 0.227 114.725 114.554 -0.094 0.000 2.940 31 T HA 0.138 4.488 4.350 -0.001 0.000 0.309 31 T C 0.730 175.389 174.700 -0.068 0.000 1.056 31 T CA -0.445 61.628 62.100 -0.045 0.000 1.137 31 T CB -0.373 68.497 68.868 0.002 0.000 0.976 31 T HN 0.472 nan 8.240 nan 0.000 0.547 32 S N 2.271 117.948 115.700 -0.038 0.000 2.561 32 S HA -0.068 4.401 4.470 -0.001 0.000 0.294 32 S C 1.094 175.680 174.600 -0.023 0.000 1.294 32 S CA -0.247 57.934 58.200 -0.031 0.000 1.055 32 S CB 0.279 63.481 63.200 0.004 0.000 0.819 32 S HN 0.824 nan 8.310 nan 0.000 0.503 33 Q N 1.776 121.559 119.800 -0.027 0.000 2.437 33 Q HA 0.159 4.498 4.340 -0.001 0.000 0.210 33 Q C 1.427 177.423 176.000 -0.006 0.000 0.972 33 Q CA 0.904 56.695 55.803 -0.020 0.000 0.903 33 Q CB -0.269 28.456 28.738 -0.022 0.000 0.967 33 Q HN 0.782 nan 8.270 nan 0.000 0.486 34 L N -0.420 120.804 121.223 0.002 0.000 2.610 34 L HA 0.003 4.343 4.340 -0.001 0.000 0.232 34 L C 0.115 176.993 176.870 0.012 0.000 1.149 34 L CA -0.315 54.530 54.840 0.009 0.000 0.872 34 L CB -0.256 41.813 42.059 0.017 0.000 0.992 34 L HN 0.228 nan 8.230 nan 0.000 0.447 35 c N 0.256 118.863 118.600 0.013 0.000 2.653 35 c HA 0.011 4.581 4.570 -0.001 0.000 0.421 35 c C 2.270 176.372 174.090 0.021 0.000 1.334 35 c CA 0.220 56.561 56.329 0.021 0.000 1.885 35 c CB 1.042 43.568 42.510 0.027 0.000 2.645 35 c HN 0.592 nan 8.230 nan 0.000 0.601 36 S N 3.609 119.322 115.700 0.022 0.000 2.365 36 S HA -0.141 4.328 4.470 -0.001 0.000 0.221 36 S C 0.592 175.211 174.600 0.032 0.000 1.037 36 S CA 1.245 59.457 58.200 0.020 0.000 1.060 36 S CB -0.230 62.978 63.200 0.014 0.000 0.974 36 S HN 0.821 nan 8.310 nan 0.000 0.427 37 K N 2.946 123.377 120.400 0.052 0.000 2.143 37 K HA 0.450 4.769 4.320 -0.001 0.000 0.272 37 K C -2.813 173.848 176.600 0.101 0.000 1.001 37 K CA -2.229 54.117 56.287 0.098 0.000 0.915 37 K CB 0.806 33.394 32.500 0.147 0.000 1.047 37 K HN 0.331 nan 8.250 nan 0.000 0.458 38 P HA 0.203 nan 4.420 nan 0.000 0.286 38 P C -0.529 176.739 177.300 -0.053 0.000 1.269 38 P CA -0.197 62.901 63.100 -0.003 0.000 0.787 38 P CB 1.400 33.074 31.700 -0.044 0.000 0.920 39 G N 1.285 110.043 108.800 -0.069 0.000 2.684 39 G HA2 0.601 4.561 3.960 -0.001 0.000 0.290 39 G HA3 0.601 4.561 3.960 -0.001 0.000 0.290 39 G C -1.208 173.595 174.900 -0.161 0.000 1.425 39 G CA -0.718 44.298 45.100 -0.140 0.000 0.822 39 G HN 0.510 nan 8.290 nan 0.000 0.482 40 V N -1.772 117.994 119.914 -0.247 0.000 2.823 40 V HA 0.844 4.963 4.120 -0.001 0.000 0.312 40 V C -0.663 175.263 176.094 -0.279 0.000 1.072 40 V CA -1.167 60.969 62.300 -0.273 0.000 0.937 40 V CB 1.723 33.227 31.823 -0.531 0.000 1.013 40 V HN 0.698 nan 8.190 nan 0.000 0.430 41 I N 3.623 124.104 120.570 -0.148 0.000 2.378 41 I HA 0.492 4.661 4.170 -0.001 0.000 0.291 41 I C -0.905 175.160 176.117 -0.086 0.000 0.992 41 I CA -0.244 61.017 61.300 -0.065 0.000 1.154 41 I CB 1.687 39.738 38.000 0.086 0.000 1.315 41 I HN 0.573 nan 8.210 nan 0.000 0.448 42 F N 6.043 126.109 119.950 0.194 0.000 2.420 42 F HA 0.362 4.888 4.527 -0.001 0.000 0.342 42 F C -0.114 175.782 175.800 0.160 0.000 1.113 42 F CA -0.934 57.189 58.000 0.205 0.000 1.059 42 F CB 1.314 40.415 39.000 0.168 0.000 1.128 42 F HN 0.159 nan 8.300 nan 0.000 0.475 43 L N 3.437 124.879 121.223 0.364 0.000 2.305 43 L HA 0.325 4.665 4.340 -0.001 0.000 0.281 43 L C 0.619 177.603 176.870 0.190 0.000 1.085 43 L CA -0.279 54.692 54.840 0.218 0.000 0.813 43 L CB 0.895 43.046 42.059 0.153 0.000 1.157 43 L HN 0.716 nan 8.230 nan 0.000 0.436 44 T N 0.844 115.480 114.554 0.138 0.000 2.814 44 T HA 0.356 4.705 4.350 -0.001 0.000 0.284 44 T C 0.867 175.611 174.700 0.073 0.000 0.998 44 T CA -0.690 61.470 62.100 0.099 0.000 0.935 44 T CB 0.890 69.807 68.868 0.081 0.000 1.167 44 T HN 0.505 nan 8.240 nan 0.000 0.545 45 K N -0.082 120.351 120.400 0.054 0.000 2.417 45 K HA 0.184 4.504 4.320 -0.001 0.000 0.196 45 K C 1.505 178.125 176.600 0.033 0.000 1.023 45 K CA -0.116 56.195 56.287 0.041 0.000 1.122 45 K CB 0.305 32.824 32.500 0.033 0.000 0.850 45 K HN 0.418 nan 8.250 nan 0.000 0.521 46 R N 0.038 120.560 120.500 0.038 0.000 2.290 46 R HA 0.070 4.410 4.340 -0.001 0.000 0.197 46 R C 0.980 177.300 176.300 0.033 0.000 0.913 46 R CA 0.831 56.950 56.100 0.032 0.000 1.040 46 R CB 0.574 30.893 30.300 0.032 0.000 0.992 46 R HN 0.458 nan 8.270 nan 0.000 0.500 47 G N -0.132 108.693 108.800 0.041 0.000 2.238 47 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.217 47 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.217 47 G C 0.420 175.350 174.900 0.050 0.000 0.996 47 G CA 0.106 45.230 45.100 0.039 0.000 0.632 47 G HN 0.603 nan 8.290 nan 0.000 0.503 48 R N 1.141 121.676 120.500 0.059 0.000 2.537 48 R HA 0.611 4.951 4.340 -0.001 0.000 0.280 48 R C 0.627 176.986 176.300 0.098 0.000 1.058 48 R CA 0.868 57.010 56.100 0.070 0.000 1.057 48 R CB -0.255 30.086 30.300 0.068 0.000 0.973 48 R HN 1.052 nan 8.270 nan 0.000 0.438 49 Q N 0.697 120.557 119.800 0.101 0.000 2.282 49 Q HA 0.686 5.025 4.340 -0.001 0.000 0.260 49 Q C -1.063 175.024 176.000 0.145 0.000 0.964 49 Q CA -0.987 54.895 55.803 0.133 0.000 0.880 49 Q CB 1.780 30.584 28.738 0.110 0.000 1.286 49 Q HN 0.364 nan 8.270 nan 0.000 0.445 50 V N 0.785 120.818 119.914 0.198 0.000 2.769 50 V HA 0.371 4.491 4.120 -0.001 0.000 0.312 50 V C -0.082 176.138 176.094 0.211 0.000 1.061 50 V CA -0.991 61.433 62.300 0.206 0.000 0.931 50 V CB 1.864 33.834 31.823 0.245 0.000 1.010 50 V HN 0.973 nan 8.190 nan 0.000 0.433 51 c N 2.788 121.502 118.600 0.189 0.000 2.443 51 c HA 0.900 5.470 4.570 -0.001 0.000 0.369 51 c C 0.644 174.868 174.090 0.224 0.000 1.241 51 c CA 0.216 56.652 56.329 0.178 0.000 2.413 51 c CB 0.574 43.202 42.510 0.197 0.000 2.451 51 c HN 1.160 nan 8.230 nan 0.000 0.595 52 A N 1.708 124.586 122.820 0.098 0.000 2.604 52 A HA 0.569 4.889 4.320 -0.001 0.000 0.295 52 A C -1.564 175.758 177.584 -0.437 0.000 1.067 52 A CA -0.360 51.661 52.037 -0.027 0.000 0.683 52 A CB 1.046 20.065 19.000 0.032 0.000 1.281 52 A HN 0.733 nan 8.150 nan 0.000 0.407 53 D N 1.498 121.527 120.400 -0.618 0.000 2.411 53 D HA 0.192 4.831 4.640 -0.001 0.000 0.225 53 D C 1.191 177.148 176.300 -0.570 0.000 1.156 53 D CA -0.301 53.175 54.000 -0.874 0.000 0.874 53 D CB 1.011 41.350 40.800 -0.767 0.000 1.034 53 D HN 0.468 nan 8.370 nan 0.000 0.502 54 K N 2.092 122.187 120.400 -0.509 0.000 2.574 54 K HA -0.099 4.220 4.320 -0.001 0.000 0.193 54 K C 0.991 177.392 176.600 -0.332 0.000 1.035 54 K CA 0.523 56.550 56.287 -0.433 0.000 0.982 54 K CB -0.142 32.118 32.500 -0.400 0.000 0.795 54 K HN 0.232 nan 8.250 nan 0.000 0.491 55 S N -0.345 115.177 115.700 -0.297 0.000 2.558 55 S HA 0.087 4.556 4.470 -0.001 0.000 0.217 55 S C 0.599 175.094 174.600 -0.175 0.000 0.975 55 S CA -0.274 57.809 58.200 -0.197 0.000 0.912 55 S CB 0.086 63.199 63.200 -0.145 0.000 0.776 55 S HN 0.134 nan 8.310 nan 0.000 0.526 56 K N 1.460 121.715 120.400 -0.243 0.000 2.318 56 K HA 0.384 4.704 4.320 -0.001 0.000 0.243 56 K C 0.713 177.185 176.600 -0.215 0.000 1.047 56 K CA -0.172 55.998 56.287 -0.195 0.000 0.937 56 K CB 0.196 32.557 32.500 -0.232 0.000 1.225 56 K HN -0.060 nan 8.250 nan 0.000 0.506 57 D N -0.606 119.733 120.400 -0.102 0.000 2.269 57 D HA -0.045 4.595 4.640 -0.001 0.000 0.220 57 D C 1.686 177.961 176.300 -0.042 0.000 0.962 57 D CA 0.694 54.669 54.000 -0.041 0.000 0.884 57 D CB -0.035 40.802 40.800 0.061 0.000 1.023 57 D HN 0.617 nan 8.370 nan 0.000 0.484 58 W N 1.778 123.052 121.300 -0.044 0.000 2.392 58 W HA -0.061 4.598 4.660 -0.001 0.000 0.279 58 W C 1.350 177.830 176.519 -0.065 0.000 1.225 58 W CA 0.460 57.771 57.345 -0.056 0.000 1.233 58 W CB -1.359 28.064 29.460 -0.062 0.000 1.122 58 W HN -0.192 nan 8.180 nan 0.000 0.561 59 V N 1.961 121.407 119.914 -0.780 0.000 2.427 59 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 59 V C 2.501 178.390 176.094 -0.342 0.000 1.051 59 V CA 2.239 64.144 62.300 -0.659 0.000 1.048 59 V CB -1.077 30.257 31.823 -0.816 0.000 0.666 59 V HN 0.070 nan 8.190 nan 0.000 0.456 60 K N 1.148 121.374 120.400 -0.291 0.000 2.097 60 K HA -0.187 4.132 4.320 -0.001 0.000 0.205 60 K C 2.216 178.738 176.600 -0.131 0.000 1.050 60 K CA 1.706 57.864 56.287 -0.215 0.000 0.938 60 K CB -0.223 32.183 32.500 -0.157 0.000 0.718 60 K HN 0.575 nan 8.250 nan 0.000 0.442 61 K N 1.446 121.799 120.400 -0.078 0.000 2.103 61 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 61 K C 1.905 178.501 176.600 -0.007 0.000 1.052 61 K CA 1.057 57.334 56.287 -0.017 0.000 0.945 61 K CB -0.189 32.324 32.500 0.021 0.000 0.722 61 K HN 0.002 nan 8.250 nan 0.000 0.443 62 L N 0.323 121.525 121.223 -0.035 0.000 2.083 62 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 62 L C 2.670 179.544 176.870 0.008 0.000 1.083 62 L CA 1.547 56.362 54.840 -0.041 0.000 0.752 62 L CB -0.333 41.602 42.059 -0.208 0.000 0.899 62 L HN 0.387 nan 8.230 nan 0.000 0.433 63 M N -0.830 118.664 119.600 -0.176 0.000 2.067 63 M HA -0.262 4.217 4.480 -0.001 0.000 0.260 63 M C 2.347 178.712 176.300 0.107 0.000 1.069 63 M CA 1.958 56.995 55.300 -0.438 0.000 1.117 63 M CB -0.221 32.008 32.600 -0.619 0.000 1.334 63 M HN 0.258 nan 8.290 nan 0.000 0.407 64 Q N -0.492 119.346 119.800 0.064 0.000 2.046 64 Q HA -0.202 4.138 4.340 -0.001 0.000 0.200 64 Q C 2.017 178.109 176.000 0.154 0.000 0.975 64 Q CA 1.265 57.141 55.803 0.122 0.000 0.836 64 Q CB -0.367 28.407 28.738 0.061 0.000 0.896 64 Q HN 0.602 nan 8.270 nan 0.000 0.428 65 Q N 0.311 120.185 119.800 0.123 0.000 2.124 65 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 65 Q C 0.371 176.472 176.000 0.169 0.000 0.977 65 Q CA 0.719 56.592 55.803 0.117 0.000 0.850 65 Q CB 0.069 28.855 28.738 0.079 0.000 0.901 65 Q HN 0.293 nan 8.270 nan 0.000 0.429 66 L N 1.063 122.453 121.223 0.278 0.000 2.375 66 L HA 0.344 4.684 4.340 -0.001 0.000 0.268 66 L C -2.197 174.863 176.870 0.317 0.000 1.058 66 L CA -2.460 52.574 54.840 0.325 0.000 0.803 66 L CB 0.749 43.090 42.059 0.470 0.000 1.212 66 L HN -0.072 nan 8.230 nan 0.000 0.451 67 P HA 0.025 nan 4.420 nan 0.000 0.271 67 P C -0.689 176.497 177.300 -0.191 0.000 1.218 67 P CA -0.224 62.888 63.100 0.019 0.000 0.780 67 P CB 0.869 32.573 31.700 0.006 0.000 0.901 68 V N 3.337 123.037 119.914 -0.356 0.000 2.488 68 V HA 0.066 4.186 4.120 -0.001 0.000 0.277 68 V C 0.195 176.067 176.094 -0.370 0.000 1.046 68 V CA 0.125 61.994 62.300 -0.718 0.000 0.986 68 V CB 0.144 31.595 31.823 -0.621 0.000 0.989 68 V HN 0.546 nan 8.190 nan 0.000 0.475 69 T N 7.818 122.179 114.554 -0.322 0.000 2.761 69 T HA 0.150 4.499 4.350 -0.001 0.000 0.262 69 T C 0.640 175.160 174.700 -0.301 0.000 0.968 69 T CA 0.478 62.457 62.100 -0.201 0.000 1.235 69 T CB -0.215 68.568 68.868 -0.141 0.000 0.925 69 T HN 1.154 nan 8.240 nan 0.000 0.545 70 A N 4.170 126.857 122.820 -0.220 0.000 2.509 70 A HA 0.430 4.749 4.320 -0.001 0.000 0.282 70 A C 1.299 178.682 177.584 -0.335 0.000 1.159 70 A CA 0.030 51.938 52.037 -0.215 0.000 0.863 70 A CB -0.598 18.323 19.000 -0.132 0.000 1.029 70 A HN 1.021 nan 8.150 nan 0.000 0.542 71 R N 0.000 120.183 120.500 -0.528 0.000 2.786 71 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 71 R CA 0.000 55.750 56.100 -0.583 0.000 0.921 71 R CB 0.000 29.953 30.300 -0.578 0.000 0.687 71 R HN 0.000 nan 8.270 nan 0.000 0.535