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 3mr8_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.590 176.600 -0.017 0.000 0.000 19 K CA 0.000 56.281 56.287 -0.011 0.000 0.000 19 K CB 0.000 32.494 32.500 -0.010 0.000 0.000 20 A N 1.899 124.707 122.820 -0.020 0.000 2.517 20 A HA 0.432 4.752 4.320 -0.000 0.000 0.300 20 A C -1.527 176.034 177.584 -0.037 0.000 1.225 20 A CA -0.781 51.237 52.037 -0.032 0.000 0.883 20 A CB 0.468 19.444 19.000 -0.041 0.000 1.459 20 A HN -0.028 nan 8.150 nan 0.000 0.437 21 K N 1.626 122.009 120.400 -0.029 0.000 2.297 21 K HA 0.312 4.632 4.320 -0.000 0.000 0.286 21 K C 1.287 177.856 176.600 -0.052 0.000 1.053 21 K CA -0.290 55.984 56.287 -0.023 0.000 0.940 21 K CB 1.585 34.086 32.500 0.001 0.000 1.019 21 K HN 0.400 nan 8.250 nan 0.000 0.475 22 V N 3.025 122.889 119.914 -0.082 0.000 2.667 22 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 22 V C 2.250 178.290 176.094 -0.089 0.000 1.065 22 V CA 1.448 63.630 62.300 -0.197 0.000 1.083 22 V CB -0.437 31.137 31.823 -0.414 0.000 0.692 22 V HN 0.685 nan 8.190 nan 0.000 0.468 23 K N 1.900 122.330 120.400 0.050 0.000 2.026 23 K HA -0.124 4.196 4.320 -0.000 0.000 0.208 23 K C 2.020 178.691 176.600 0.119 0.000 1.048 23 K CA 1.993 58.373 56.287 0.155 0.000 0.929 23 K CB -0.608 31.975 32.500 0.138 0.000 0.713 23 K HN 0.367 nan 8.250 nan 0.000 0.439 24 A N -0.398 122.453 122.820 0.053 0.000 1.930 24 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 24 A C 2.195 179.791 177.584 0.019 0.000 1.176 24 A CA 1.809 53.869 52.037 0.039 0.000 0.632 24 A CB -0.951 18.060 19.000 0.019 0.000 0.819 24 A HN 0.442 nan 8.150 nan 0.000 0.445 25 T N 0.318 114.860 114.554 -0.021 0.000 2.803 25 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 25 T C 0.590 175.263 174.700 -0.046 0.000 1.052 25 T CA 0.825 62.895 62.100 -0.051 0.000 1.136 25 T CB -0.368 68.438 68.868 -0.103 0.000 0.864 25 T HN 0.278 nan 8.240 nan 0.000 0.467 26 L N 0.736 121.940 121.223 -0.032 0.000 2.317 26 L HA 0.575 4.915 4.340 -0.000 0.000 0.281 26 L C 1.263 178.225 176.870 0.154 0.000 1.024 26 L CA -1.103 53.727 54.840 -0.017 0.000 0.810 26 L CB 1.428 43.345 42.059 -0.236 0.000 1.240 26 L HN 0.117 nan 8.230 nan 0.000 0.427 27 G N 1.397 110.286 108.800 0.149 0.000 2.529 27 G HA2 0.017 3.977 3.960 -0.000 0.000 0.234 27 G HA3 0.017 3.977 3.960 -0.000 0.000 0.234 27 G C -0.212 174.865 174.900 0.296 0.000 1.527 27 G CA -0.390 44.814 45.100 0.174 0.000 1.062 27 G HN 0.675 nan 8.290 nan 0.000 0.558 28 E N -0.161 120.143 120.200 0.174 0.000 2.366 28 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 28 E C -1.018 175.708 176.600 0.212 0.000 1.015 28 E CA -0.253 56.212 56.400 0.109 0.000 0.906 28 E CB 0.070 29.792 29.700 0.037 0.000 0.979 28 E HN 0.316 nan 8.360 nan 0.000 0.443 29 F N 1.731 121.692 119.950 0.019 0.000 2.650 29 F HA 0.275 4.802 4.527 0.000 0.000 0.310 29 F C -1.154 174.647 175.800 0.002 0.000 1.112 29 F CA -1.512 56.498 58.000 0.016 0.000 0.986 29 F CB 0.935 39.960 39.000 0.042 0.000 1.285 29 F HN 0.159 nan 8.300 nan 0.000 0.440 30 D N 4.237 124.685 120.400 0.080 0.000 2.359 30 D HA 0.138 4.778 4.640 -0.000 0.000 0.250 30 D C 0.982 177.328 176.300 0.076 0.000 1.264 30 D CA -0.207 53.785 54.000 -0.013 0.000 0.911 30 D CB 0.886 41.678 40.800 -0.013 0.000 1.056 30 D HN 0.789 nan 8.370 nan 0.000 0.499 31 L N 1.809 123.017 121.223 -0.025 0.000 2.610 31 L HA 0.257 4.597 4.340 -0.000 0.000 0.232 31 L C 1.768 178.638 176.870 -0.002 0.000 1.149 31 L CA 0.210 55.092 54.840 0.070 0.000 0.872 31 L CB 0.073 42.133 42.059 0.002 0.000 0.992 31 L HN 0.181 nan 8.230 nan 0.000 0.447 32 R N 0.028 120.512 120.500 -0.026 0.000 2.280 32 R HA 0.051 4.391 4.340 -0.000 0.000 0.195 32 R C 0.205 176.482 176.300 -0.038 0.000 0.935 32 R CA -0.076 56.009 56.100 -0.026 0.000 1.033 32 R CB 0.238 30.517 30.300 -0.036 0.000 0.964 32 R HN 0.404 nan 8.270 nan 0.000 0.489 33 D N -0.869 119.483 120.400 -0.079 0.000 2.329 33 D HA -0.056 4.584 4.640 -0.000 0.000 0.246 33 D C 0.088 176.306 176.300 -0.137 0.000 1.111 33 D CA -0.173 53.693 54.000 -0.224 0.000 0.941 33 D CB 0.734 41.412 40.800 -0.202 0.000 1.169 33 D HN 0.156 nan 8.370 nan 0.000 0.441 34 Y N -0.258 120.045 120.300 0.006 0.000 2.500 34 Y HA 0.461 5.011 4.550 -0.000 0.000 0.246 34 Y C 1.463 177.365 175.900 0.005 0.000 1.146 34 Y CA -0.382 57.717 58.100 -0.002 0.000 1.230 34 Y CB 0.079 38.535 38.460 -0.007 0.000 1.214 34 Y HN 0.213 nan 8.280 nan 0.000 0.526 35 R N 1.060 121.578 120.500 0.030 0.000 2.404 35 R HA 0.108 4.448 4.340 -0.000 0.000 0.237 35 R C 0.180 176.500 176.300 0.033 0.000 0.907 35 R CA 0.159 56.303 56.100 0.074 0.000 1.063 35 R CB 0.131 30.460 30.300 0.048 0.000 1.134 35 R HN 0.304 nan 8.270 nan 0.000 0.529 36 N N 1.929 120.638 118.700 0.014 0.000 3.127 36 N HA -0.057 4.683 4.740 -0.000 0.000 0.317 36 N C 1.244 176.772 175.510 0.031 0.000 1.242 36 N CA 0.174 53.237 53.050 0.022 0.000 1.203 36 N CB 0.224 38.730 38.487 0.032 0.000 1.462 36 N HN 0.014 nan 8.380 nan 0.000 0.546 37 V N -1.902 118.033 119.914 0.035 0.000 2.453 37 V HA -0.280 3.840 4.120 -0.000 0.000 0.252 37 V C 2.115 178.225 176.094 0.028 0.000 1.068 37 V CA 1.722 64.044 62.300 0.037 0.000 1.070 37 V CB -0.754 31.090 31.823 0.036 0.000 0.664 37 V HN 0.283 nan 8.190 nan 0.000 0.461 38 E N 0.742 120.949 120.200 0.012 0.000 2.058 38 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 38 E C 2.054 178.644 176.600 -0.017 0.000 0.997 38 E CA 2.014 58.410 56.400 -0.007 0.000 0.801 38 E CB -0.563 29.127 29.700 -0.016 0.000 0.746 38 E HN 0.544 nan 8.360 nan 0.000 0.450 39 V N 0.626 120.529 119.914 -0.018 0.000 2.261 39 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 39 V C 2.390 178.598 176.094 0.190 0.000 1.047 39 V CA 1.899 64.181 62.300 -0.030 0.000 1.015 39 V CB -0.612 31.142 31.823 -0.114 0.000 0.642 39 V HN 0.304 nan 8.190 nan 0.000 0.446 40 L N -0.216 121.115 121.223 0.179 0.000 2.191 40 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 40 L C 2.509 179.535 176.870 0.261 0.000 1.103 40 L CA 1.598 56.589 54.840 0.251 0.000 0.769 40 L CB -0.697 41.403 42.059 0.068 0.000 0.908 40 L HN 0.328 nan 8.230 nan 0.000 0.438 41 K N 0.584 121.055 120.400 0.119 0.000 2.211 41 K HA -0.161 4.159 4.320 -0.000 0.000 0.203 41 K C 2.211 178.818 176.600 0.011 0.000 1.050 41 K CA 0.946 57.265 56.287 0.053 0.000 0.945 41 K CB 0.115 32.624 32.500 0.014 0.000 0.732 41 K HN 0.073 nan 8.250 nan 0.000 0.451 42 R N -0.838 119.625 120.500 -0.063 0.000 2.235 42 R HA -0.025 4.315 4.340 -0.000 0.000 0.213 42 R C 1.364 177.469 176.300 -0.324 0.000 1.059 42 R CA 1.123 57.068 56.100 -0.258 0.000 0.997 42 R CB 0.019 30.042 30.300 -0.461 0.000 0.884 42 R HN 0.172 nan 8.270 nan 0.000 0.462 43 F N -1.428 118.489 119.950 -0.055 0.000 2.374 43 F HA 0.060 4.587 4.527 -0.000 0.000 0.291 43 F C 1.162 176.945 175.800 -0.029 0.000 1.084 43 F CA 0.200 58.178 58.000 -0.037 0.000 1.413 43 F CB -0.000 38.982 39.000 -0.030 0.000 1.099 43 F HN -0.112 nan 8.300 nan 0.000 0.534 44 L N 0.577 121.888 121.223 0.145 0.000 2.675 44 L HA 0.068 4.408 4.340 -0.000 0.000 0.239 44 L C 1.249 178.139 176.870 0.032 0.000 1.151 44 L CA 0.176 55.057 54.840 0.069 0.000 0.905 44 L CB -1.877 40.206 42.059 0.040 0.000 1.057 44 L HN 0.328 nan 8.230 nan 0.000 0.435 45 S N -0.781 114.929 115.700 0.017 0.000 3.144 45 S HA -0.325 4.145 4.470 -0.000 0.000 0.629 45 S C 0.583 175.181 174.600 -0.003 0.000 2.962 45 S CA 0.996 59.194 58.200 -0.003 0.000 3.700 45 S CB -0.597 62.605 63.200 0.003 0.000 0.286 45 S HN 0.395 nan 8.310 nan 0.000 1.464 46 E N 1.976 122.175 120.200 -0.002 0.000 3.167 46 E HA 0.349 4.699 4.350 -0.000 0.000 0.210 46 E C 0.714 177.318 176.600 0.007 0.000 1.004 46 E CA 0.551 56.951 56.400 0.001 0.000 1.256 46 E CB 0.516 30.214 29.700 -0.004 0.000 1.193 46 E HN 0.815 nan 8.360 nan 0.000 0.448 47 T N -5.391 109.170 114.554 0.012 0.000 3.147 47 T HA 0.275 4.625 4.350 -0.000 0.000 0.275 47 T C 1.370 176.083 174.700 0.022 0.000 0.879 47 T CA 0.347 62.456 62.100 0.016 0.000 0.863 47 T CB 0.820 69.697 68.868 0.015 0.000 1.236 47 T HN 0.194 nan 8.240 nan 0.000 0.582 48 G N 2.088 110.899 108.800 0.018 0.000 2.241 48 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 48 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 48 G C 0.057 174.959 174.900 0.003 0.000 0.998 48 G CA -0.088 45.021 45.100 0.014 0.000 0.621 48 G HN 0.580 nan 8.290 nan 0.000 0.519 49 K N 1.378 121.785 120.400 0.011 0.000 2.412 49 K HA 0.255 4.575 4.320 -0.000 0.000 0.281 49 K C 0.987 177.595 176.600 0.013 0.000 1.027 49 K CA -0.401 55.892 56.287 0.010 0.000 0.989 49 K CB 0.594 33.103 32.500 0.015 0.000 0.935 49 K HN 0.281 nan 8.250 nan 0.000 0.475 50 I N 5.023 125.596 120.570 0.005 0.000 2.573 50 I HA -0.026 4.144 4.170 -0.000 0.000 0.295 50 I C 0.976 177.116 176.117 0.039 0.000 1.141 50 I CA -0.151 61.160 61.300 0.018 0.000 1.364 50 I CB -1.192 36.804 38.000 -0.006 0.000 1.447 50 I HN 0.350 nan 8.210 nan 0.000 0.571 51 L N 8.831 130.092 121.223 0.064 0.000 2.593 51 L HA -0.030 4.310 4.340 -0.000 0.000 0.287 51 L C -1.342 175.566 176.870 0.063 0.000 1.243 51 L CA -0.794 54.082 54.840 0.061 0.000 0.890 51 L CB -0.206 41.896 42.059 0.070 0.000 1.134 51 L HN 0.404 nan 8.230 nan 0.000 0.502 52 P HA -0.037 nan 4.420 nan 0.000 0.272 52 P C 0.081 177.412 177.300 0.051 0.000 1.254 52 P CA -0.334 62.789 63.100 0.039 0.000 0.795 52 P CB 0.470 32.187 31.700 0.028 0.000 1.022 53 R N 0.013 120.539 120.500 0.043 0.000 2.280 53 R HA -0.044 4.296 4.340 -0.000 0.000 0.207 53 R C 1.277 177.603 176.300 0.044 0.000 1.043 53 R CA 0.840 56.969 56.100 0.049 0.000 1.006 53 R CB -0.139 30.182 30.300 0.036 0.000 0.885 53 R HN 0.235 nan 8.270 nan 0.000 0.467 54 R N -0.324 120.197 120.500 0.034 0.000 2.363 54 R HA 0.149 4.489 4.340 -0.000 0.000 0.236 54 R C 0.913 177.228 176.300 0.026 0.000 0.966 54 R CA 0.264 56.380 56.100 0.026 0.000 1.100 54 R CB 0.250 30.561 30.300 0.019 0.000 1.125 54 R HN 0.095 nan 8.270 nan 0.000 0.514 55 R N -2.456 118.065 120.500 0.035 0.000 2.840 55 R HA 0.077 4.417 4.340 -0.000 0.000 0.173 55 R C 1.648 177.969 176.300 0.035 0.000 0.791 55 R CA 1.346 57.461 56.100 0.026 0.000 1.069 55 R CB -0.423 29.890 30.300 0.022 0.000 1.537 55 R HN 0.312 nan 8.270 nan 0.000 0.609 56 T N -1.227 113.376 114.554 0.082 0.000 2.867 56 T HA 0.017 4.367 4.350 -0.000 0.000 0.268 56 T C 1.351 176.125 174.700 0.124 0.000 1.057 56 T CA 1.300 63.485 62.100 0.142 0.000 1.136 56 T CB -0.248 68.798 68.868 0.297 0.000 0.874 56 T HN 0.472 nan 8.240 nan 0.000 0.466 57 G N 1.204 110.058 108.800 0.091 0.000 2.272 57 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.280 57 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.280 57 G C -0.345 174.606 174.900 0.084 0.000 1.067 57 G CA 0.127 45.270 45.100 0.071 0.000 0.902 57 G HN 0.593 nan 8.290 nan 0.000 0.500 58 L N -0.054 121.223 121.223 0.090 0.000 2.331 58 L HA 0.831 5.171 4.340 -0.000 0.000 0.268 58 L C 1.134 178.031 176.870 0.044 0.000 1.015 58 L CA -0.185 54.701 54.840 0.077 0.000 0.807 58 L CB 1.496 43.610 42.059 0.092 0.000 1.293 58 L HN 0.279 nan 8.230 nan 0.000 0.451 59 S N -0.151 115.565 115.700 0.028 0.000 2.608 59 S HA 0.422 4.892 4.470 -0.000 0.000 0.261 59 S C 1.289 175.895 174.600 0.011 0.000 1.314 59 S CA 0.165 58.374 58.200 0.015 0.000 0.992 59 S CB 0.975 64.178 63.200 0.005 0.000 0.935 59 S HN 0.696 nan 8.310 nan 0.000 0.564 60 A N 2.390 125.214 122.820 0.007 0.000 1.883 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 60 A C 2.105 179.688 177.584 -0.002 0.000 1.186 60 A CA 1.973 54.013 52.037 0.004 0.000 0.624 60 A CB -0.818 18.184 19.000 0.003 0.000 0.822 60 A HN 0.911 nan 8.150 nan 0.000 0.444 61 K N -0.239 120.158 120.400 -0.005 0.000 2.148 61 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 61 K C 1.807 178.397 176.600 -0.017 0.000 1.050 61 K CA 1.543 57.824 56.287 -0.011 0.000 0.942 61 K CB -0.117 32.374 32.500 -0.014 0.000 0.724 61 K HN 0.677 nan 8.250 nan 0.000 0.446 62 E N -0.064 120.128 120.200 -0.014 0.000 2.076 62 E HA -0.197 4.153 4.350 -0.000 0.000 0.190 62 E C 2.079 178.667 176.600 -0.019 0.000 0.979 62 E CA 0.757 57.145 56.400 -0.020 0.000 0.807 62 E CB 0.022 29.718 29.700 -0.007 0.000 0.761 62 E HN 0.200 nan 8.360 nan 0.000 0.454 63 Q N 1.342 121.139 119.800 -0.006 0.000 2.124 63 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 63 Q C 1.940 177.925 176.000 -0.023 0.000 0.977 63 Q CA 1.481 57.280 55.803 -0.007 0.000 0.850 63 Q CB 0.094 28.838 28.738 0.010 0.000 0.901 63 Q HN 0.114 nan 8.270 nan 0.000 0.429 64 R N -0.017 120.471 120.500 -0.019 0.000 2.061 64 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 64 R C 2.458 178.741 176.300 -0.029 0.000 1.140 64 R CA 1.778 57.866 56.100 -0.021 0.000 0.940 64 R CB -0.830 29.462 30.300 -0.014 0.000 0.839 64 R HN 0.512 nan 8.270 nan 0.000 0.429 65 I N -0.232 120.320 120.570 -0.030 0.000 2.454 65 I HA -0.199 3.971 4.170 -0.000 0.000 0.254 65 I C 2.243 178.331 176.117 -0.047 0.000 1.156 65 I CA 1.015 62.296 61.300 -0.031 0.000 1.433 65 I CB -0.442 37.540 38.000 -0.030 0.000 1.082 65 I HN 0.066 nan 8.210 nan 0.000 0.432 66 L N 2.580 123.760 121.223 -0.072 0.000 1.948 66 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 66 L C 2.738 179.533 176.870 -0.124 0.000 1.074 66 L CA 2.420 57.181 54.840 -0.132 0.000 0.753 66 L CB -1.138 40.808 42.059 -0.188 0.000 0.888 66 L HN 0.247 nan 8.230 nan 0.000 0.432 67 A N -0.819 121.943 122.820 -0.097 0.000 2.024 67 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 67 A C 2.280 179.828 177.584 -0.060 0.000 1.164 67 A CA 1.952 53.943 52.037 -0.077 0.000 0.643 67 A CB -0.672 18.297 19.000 -0.052 0.000 0.806 67 A HN 0.532 nan 8.150 nan 0.000 0.451 68 K N 0.265 120.638 120.400 -0.044 0.000 1.978 68 K HA -0.164 4.156 4.320 -0.000 0.000 0.214 68 K C 2.185 178.775 176.600 -0.016 0.000 1.049 68 K CA 2.650 58.922 56.287 -0.025 0.000 0.939 68 K CB -0.942 31.550 32.500 -0.013 0.000 0.721 68 K HN 0.558 nan 8.250 nan 0.000 0.441 69 T N -0.558 113.996 114.554 -0.000 0.000 2.881 69 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 69 T C 1.895 176.602 174.700 0.011 0.000 1.068 69 T CA 1.059 63.188 62.100 0.047 0.000 1.131 69 T CB -0.324 68.588 68.868 0.074 0.000 0.871 69 T HN 0.064 nan 8.240 nan 0.000 0.479 70 I N 2.177 122.721 120.570 -0.045 0.000 2.127 70 I HA -0.156 4.014 4.170 -0.000 0.000 0.241 70 I C 2.565 178.623 176.117 -0.098 0.000 1.075 70 I CA 1.625 62.881 61.300 -0.073 0.000 1.334 70 I CB -0.975 36.966 38.000 -0.098 0.000 1.040 70 I HN 0.381 nan 8.210 nan 0.000 0.405 71 K N 0.211 120.550 120.400 -0.103 0.000 2.063 71 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 71 K C 2.217 178.760 176.600 -0.096 0.000 1.048 71 K CA 1.266 57.475 56.287 -0.130 0.000 0.928 71 K CB -0.218 32.234 32.500 -0.080 0.000 0.713 71 K HN 0.302 nan 8.250 nan 0.000 0.442 72 R N 0.510 120.970 120.500 -0.067 0.000 2.094 72 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 72 R C 2.490 178.737 176.300 -0.088 0.000 1.137 72 R CA 1.600 57.644 56.100 -0.093 0.000 0.943 72 R CB -0.558 29.665 30.300 -0.128 0.000 0.850 72 R HN 0.233 nan 8.270 nan 0.000 0.433 73 A N 1.370 124.166 122.820 -0.040 0.000 1.908 73 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 73 A C 2.104 179.681 177.584 -0.011 0.000 1.181 73 A CA 1.468 53.504 52.037 -0.002 0.000 0.627 73 A CB -0.455 18.570 19.000 0.041 0.000 0.818 73 A HN 0.286 nan 8.150 nan 0.000 0.445 74 R N -0.450 120.004 120.500 -0.077 0.000 2.159 74 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 74 R C 1.851 178.254 176.300 0.172 0.000 1.131 74 R CA 1.524 57.552 56.100 -0.120 0.000 0.982 74 R CB -0.512 29.416 30.300 -0.620 0.000 0.868 74 R HN 0.601 nan 8.270 nan 0.000 0.453 75 I N 0.405 121.046 120.570 0.118 0.000 2.286 75 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 75 I C 1.550 177.719 176.117 0.086 0.000 1.104 75 I CA 0.738 62.134 61.300 0.160 0.000 1.397 75 I CB -0.124 37.916 38.000 0.067 0.000 1.072 75 I HN 0.109 nan 8.210 nan 0.000 0.417 76 L N 1.050 122.290 121.223 0.028 0.000 2.675 76 L HA 0.048 4.388 4.340 -0.000 0.000 0.238 76 L C 1.772 178.670 176.870 0.046 0.000 1.155 76 L CA 1.343 56.191 54.840 0.013 0.000 0.881 76 L CB -1.646 40.399 42.059 -0.022 0.000 1.008 76 L HN 0.568 nan 8.230 nan 0.000 0.443 77 G N -0.730 108.120 108.800 0.083 0.000 2.234 77 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.260 77 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.260 77 G C 1.202 176.148 174.900 0.077 0.000 0.987 77 G CA 0.673 45.828 45.100 0.091 0.000 0.625 77 G HN 0.367 nan 8.290 nan 0.000 0.532 78 L N 0.029 121.288 121.223 0.060 0.000 1.921 78 L HA 0.103 4.443 4.340 -0.000 0.000 0.219 78 L C 1.986 178.883 176.870 0.046 0.000 1.081 78 L CA 1.142 56.013 54.840 0.051 0.000 0.771 78 L CB -0.769 41.323 42.059 0.055 0.000 0.888 78 L HN 0.220 nan 8.230 nan 0.000 0.433 79 L N 0.605 121.844 121.223 0.028 0.000 2.456 79 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 79 L C -2.008 174.871 176.870 0.015 0.000 1.189 79 L CA -1.727 53.116 54.840 0.004 0.000 0.846 79 L CB 0.272 42.307 42.059 -0.040 0.000 1.111 79 L HN -0.050 nan 8.230 nan 0.000 0.475 80 P HA 0.084 nan 4.420 nan 0.000 0.273 80 P C -0.097 177.237 177.300 0.057 0.000 1.250 80 P CA -0.159 62.996 63.100 0.091 0.000 0.793 80 P CB 0.546 32.287 31.700 0.068 0.000 1.011 81 F N -1.203 118.752 119.950 0.009 0.000 2.437 81 F HA 0.170 4.697 4.527 0.000 0.000 0.288 81 F C 0.745 176.551 175.800 0.009 0.000 1.085 81 F CA 1.146 59.151 58.000 0.008 0.000 1.430 81 F CB 0.362 39.364 39.000 0.004 0.000 1.120 81 F HN 0.159 nan 8.300 nan 0.000 0.556 82 T N -0.292 114.374 114.554 0.187 0.000 2.977 82 T HA 0.305 4.655 4.350 -0.000 0.000 0.345 82 T C -1.393 173.352 174.700 0.076 0.000 1.562 82 T CA -1.024 61.140 62.100 0.105 0.000 1.090 82 T CB 2.436 71.365 68.868 0.102 0.000 1.383 82 T HN 0.143 nan 8.240 nan 0.000 0.484 83 E N 1.329 121.560 120.200 0.050 0.000 2.288 83 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 83 E C -0.882 175.735 176.600 0.028 0.000 0.885 83 E CA -1.294 55.128 56.400 0.038 0.000 0.767 83 E CB 1.328 31.046 29.700 0.031 0.000 1.220 83 E HN 0.137 nan 8.360 nan 0.000 0.427 84 K N 1.764 122.178 120.400 0.023 0.000 2.485 84 K HA 0.017 4.337 4.320 -0.000 0.000 0.277 84 K C 0.083 176.692 176.600 0.015 0.000 0.990 84 K CA -0.394 55.904 56.287 0.017 0.000 0.994 84 K CB 0.311 32.819 32.500 0.014 0.000 0.906 84 K HN 0.501 nan 8.250 nan 0.000 0.488 85 L N 4.551 125.782 121.223 0.013 0.000 2.500 85 L HA -0.050 4.290 4.340 -0.000 0.000 0.272 85 L C 0.277 177.151 176.870 0.008 0.000 1.149 85 L CA 0.087 54.933 54.840 0.010 0.000 0.897 85 L CB 0.079 42.144 42.059 0.010 0.000 1.178 85 L HN 0.435 nan 8.230 nan 0.000 0.473 86 V N 3.608 123.526 119.914 0.007 0.000 3.566 86 V HA 0.211 4.331 4.120 -0.000 0.000 0.301 86 V C 1.023 177.120 176.094 0.004 0.000 1.105 86 V CA -0.895 61.408 62.300 0.005 0.000 1.142 86 V CB -0.090 31.734 31.823 0.003 0.000 1.107 86 V HN 0.952 nan 8.190 nan 0.000 0.481 87 R N 2.135 122.637 120.500 0.003 0.000 2.486 87 R HA -0.037 4.303 4.340 -0.000 0.000 0.304 87 R C 0.317 176.618 176.300 0.002 0.000 0.913 87 R CA 0.616 56.717 56.100 0.002 0.000 1.124 87 R CB -0.147 30.154 30.300 0.001 0.000 0.891 87 R HN 1.063 nan 8.270 nan 0.000 0.410 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543