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 1ety_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNSDVLTVXX XXXXXXXXXK PLRDSVKQAL KNYFAQXXXX DVNDLYELVL DATA SEQUENCE AEVEQPLLDM VMQYTRGNQT RAALMMGINR GTLRKKLKKY GMN 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.095 176.094 0.002 0.000 1.182 6 V CA 0.000 62.303 62.300 0.004 0.000 1.235 6 V CB 0.000 31.825 31.823 0.003 0.000 1.184 7 N N 1.918 120.619 118.700 0.002 0.000 2.043 7 N HA -0.100 4.640 4.740 -0.000 0.000 0.193 7 N C 0.728 176.236 175.510 -0.003 0.000 1.037 7 N CA 2.133 55.183 53.050 0.000 0.000 0.851 7 N CB 0.222 38.710 38.487 0.001 0.000 1.027 7 N HN 1.254 nan 8.380 nan 0.000 0.422 8 S N -1.838 113.858 115.700 -0.005 0.000 2.651 8 S HA 0.371 4.841 4.470 -0.000 0.000 0.279 8 S C -0.970 173.624 174.600 -0.009 0.000 1.148 8 S CA -0.911 57.284 58.200 -0.008 0.000 0.837 8 S CB 2.111 65.303 63.200 -0.012 0.000 1.138 8 S HN 0.120 nan 8.310 nan 0.000 0.478 9 D N 0.768 121.162 120.400 -0.010 0.000 2.563 9 D HA 0.150 4.790 4.640 -0.000 0.000 0.237 9 D C 1.500 177.792 176.300 -0.014 0.000 1.282 9 D CA 0.252 54.246 54.000 -0.011 0.000 0.816 9 D CB 1.098 41.893 40.800 -0.008 0.000 1.066 9 D HN 0.457 nan 8.370 nan 0.000 0.501 10 V N -1.738 118.166 119.914 -0.017 0.000 3.306 10 V HA 0.188 4.308 4.120 -0.000 0.000 0.264 10 V C 0.737 176.816 176.094 -0.026 0.000 1.149 10 V CA 0.351 62.639 62.300 -0.021 0.000 1.143 10 V CB -0.439 31.369 31.823 -0.025 0.000 0.767 10 V HN 0.018 nan 8.190 nan 0.000 0.476 11 L N 3.247 124.455 121.223 -0.025 0.000 2.272 11 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 11 L C 0.166 177.022 176.870 -0.024 0.000 1.045 11 L CA 0.109 54.931 54.840 -0.029 0.000 0.842 11 L CB 1.139 43.179 42.059 -0.032 0.000 1.224 11 L HN 0.423 nan 8.230 nan 0.000 0.430 12 T N 0.130 114.671 114.554 -0.023 0.000 2.907 12 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 12 T C -0.566 174.122 174.700 -0.020 0.000 1.043 12 T CA -0.724 61.364 62.100 -0.019 0.000 1.003 12 T CB 2.608 71.466 68.868 -0.015 0.000 1.084 12 T HN 0.196 nan 8.240 nan 0.000 0.483 26 P HA -0.076 nan 4.420 nan 0.000 0.266 26 P C 0.880 178.170 177.300 -0.017 0.000 1.195 26 P CA -0.339 62.753 63.100 -0.013 0.000 0.768 26 P CB 0.988 32.682 31.700 -0.010 0.000 0.838 27 L N 4.753 125.964 121.223 -0.021 0.000 2.079 27 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 27 L C 2.783 179.637 176.870 -0.027 0.000 1.081 27 L CA 1.822 56.646 54.840 -0.027 0.000 0.752 27 L CB -1.013 41.028 42.059 -0.032 0.000 0.896 27 L HN 0.396 nan 8.230 nan 0.000 0.433 28 R N -1.212 119.276 120.500 -0.021 0.000 2.127 28 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 28 R C 1.549 177.839 176.300 -0.017 0.000 1.134 28 R CA 1.749 57.839 56.100 -0.017 0.000 0.975 28 R CB -1.089 29.206 30.300 -0.009 0.000 0.865 28 R HN 0.311 nan 8.270 nan 0.000 0.447 29 D N 0.904 121.296 120.400 -0.015 0.000 2.144 29 D HA -0.065 4.575 4.640 -0.000 0.000 0.199 29 D C 1.893 178.181 176.300 -0.020 0.000 0.984 29 D CA 1.615 55.608 54.000 -0.013 0.000 0.834 29 D CB -0.097 40.697 40.800 -0.010 0.000 0.955 29 D HN 0.253 nan 8.370 nan 0.000 0.465 30 S N -0.253 115.431 115.700 -0.027 0.000 2.383 30 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 30 S C 2.278 176.850 174.600 -0.047 0.000 1.026 30 S CA 0.399 58.578 58.200 -0.034 0.000 0.981 30 S CB -0.099 63.080 63.200 -0.037 0.000 0.818 30 S HN 0.093 nan 8.310 nan 0.000 0.472 31 V N 2.122 122.007 119.914 -0.049 0.000 2.358 31 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 31 V C 2.258 178.312 176.094 -0.068 0.000 1.047 31 V CA 1.542 63.803 62.300 -0.065 0.000 1.035 31 V CB -0.532 31.257 31.823 -0.057 0.000 0.658 31 V HN 0.429 nan 8.190 nan 0.000 0.452 32 K N -0.268 120.107 120.400 -0.041 0.000 2.057 32 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 32 K C 2.316 178.889 176.600 -0.045 0.000 1.049 32 K CA 1.279 57.548 56.287 -0.030 0.000 0.931 32 K CB -0.216 32.283 32.500 -0.001 0.000 0.714 32 K HN 0.432 nan 8.250 nan 0.000 0.440 33 Q N 0.294 120.070 119.800 -0.039 0.000 2.079 33 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 33 Q C 2.210 178.175 176.000 -0.058 0.000 0.974 33 Q CA 1.562 57.343 55.803 -0.035 0.000 0.840 33 Q CB -0.538 28.186 28.738 -0.024 0.000 0.898 33 Q HN 0.315 nan 8.270 nan 0.000 0.430 34 A N 1.013 123.787 122.820 -0.076 0.000 1.933 34 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 34 A C 2.273 179.771 177.584 -0.143 0.000 1.175 34 A CA 1.126 53.109 52.037 -0.091 0.000 0.628 34 A CB -0.677 18.259 19.000 -0.105 0.000 0.814 34 A HN 0.305 nan 8.150 nan 0.000 0.444 35 L N -0.881 120.209 121.223 -0.222 0.000 2.072 35 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 35 L C 2.599 179.144 176.870 -0.541 0.000 1.079 35 L CA 1.743 56.300 54.840 -0.472 0.000 0.752 35 L CB -0.401 41.394 42.059 -0.440 0.000 0.906 35 L HN 0.492 nan 8.230 nan 0.000 0.436 36 K N 0.836 121.110 120.400 -0.210 0.000 2.009 36 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 36 K C 1.941 178.530 176.600 -0.018 0.000 1.049 36 K CA 2.224 58.489 56.287 -0.037 0.000 0.929 36 K CB -0.163 32.348 32.500 0.017 0.000 0.714 36 K HN 0.130 nan 8.250 nan 0.000 0.440 37 N N -0.369 118.314 118.700 -0.029 0.000 2.223 37 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 37 N C 1.673 177.194 175.510 0.018 0.000 1.016 37 N CA 1.366 54.417 53.050 0.002 0.000 0.863 37 N CB -0.231 38.257 38.487 0.001 0.000 0.983 37 N HN 0.415 nan 8.380 nan 0.000 0.429 38 Y N -0.470 119.729 120.300 -0.168 0.000 2.163 38 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 38 Y C 1.425 177.322 175.900 -0.005 0.000 1.136 38 Y CA 1.539 59.551 58.100 -0.147 0.000 1.147 38 Y CB -0.311 37.977 38.460 -0.286 0.000 0.987 38 Y HN -0.020 nan 8.280 nan 0.000 0.509 39 F N 0.351 120.294 119.950 -0.011 0.000 2.171 39 F HA -0.127 4.400 4.527 -0.000 0.000 0.300 39 F C 2.599 178.333 175.800 -0.110 0.000 1.090 39 F CA 0.788 58.732 58.000 -0.095 0.000 1.293 39 F CB -1.574 37.436 39.000 0.016 0.000 1.013 39 F HN 0.168 nan 8.300 nan 0.000 0.486 40 A N -0.650 122.238 122.820 0.114 0.000 2.070 40 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 40 A C 1.570 179.150 177.584 -0.007 0.000 1.159 40 A CA 0.790 52.856 52.037 0.048 0.000 0.656 40 A CB -0.507 18.516 19.000 0.039 0.000 0.800 40 A HN 0.212 nan 8.150 nan 0.000 0.453 47 V N 1.766 121.728 119.914 0.080 0.000 2.735 47 V HA 0.522 4.642 4.120 -0.000 0.000 0.310 47 V C 0.113 176.273 176.094 0.109 0.000 1.061 47 V CA -0.768 61.613 62.300 0.135 0.000 0.913 47 V CB 2.004 33.975 31.823 0.245 0.000 1.005 47 V HN 0.700 nan 8.190 nan 0.000 0.428 48 N N 0.870 119.634 118.700 0.105 0.000 2.217 48 N HA 0.111 4.851 4.740 -0.000 0.000 0.239 48 N C -0.205 175.359 175.510 0.090 0.000 1.330 48 N CA -0.079 53.022 53.050 0.084 0.000 0.838 48 N CB 0.408 38.931 38.487 0.060 0.000 1.287 48 N HN 0.677 nan 8.380 nan 0.000 0.498 49 D N -0.709 119.754 120.400 0.106 0.000 2.712 49 D HA 0.069 4.709 4.640 -0.000 0.000 0.300 49 D C 0.917 177.273 176.300 0.093 0.000 1.521 49 D CA -0.466 53.593 54.000 0.098 0.000 0.790 49 D CB -0.462 40.383 40.800 0.076 0.000 1.155 49 D HN 0.039 nan 8.370 nan 0.000 0.456 50 L N 0.278 121.571 121.223 0.117 0.000 2.079 50 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 50 L C 1.929 178.832 176.870 0.055 0.000 1.081 50 L CA 1.643 56.529 54.840 0.077 0.000 0.752 50 L CB -0.857 41.300 42.059 0.163 0.000 0.896 50 L HN 0.218 nan 8.230 nan 0.000 0.433 51 Y N 0.394 120.706 120.300 0.020 0.000 2.114 51 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 51 Y C 2.653 178.556 175.900 0.005 0.000 1.143 51 Y CA 2.184 60.291 58.100 0.012 0.000 1.135 51 Y CB -0.258 38.214 38.460 0.020 0.000 0.980 51 Y HN 0.384 nan 8.280 nan 0.000 0.499 52 E N 0.274 120.493 120.200 0.032 0.000 2.110 52 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 52 E C 2.061 178.609 176.600 -0.087 0.000 0.988 52 E CA 1.351 57.734 56.400 -0.029 0.000 0.804 52 E CB -0.733 29.006 29.700 0.065 0.000 0.745 52 E HN 0.494 nan 8.360 nan 0.000 0.458 53 L N -0.374 120.801 121.223 -0.080 0.000 1.989 53 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 53 L C 2.343 179.111 176.870 -0.170 0.000 1.071 53 L CA 1.626 56.399 54.840 -0.113 0.000 0.749 53 L CB -0.642 41.327 42.059 -0.150 0.000 0.890 53 L HN 0.123 nan 8.230 nan 0.000 0.431 54 V N -0.696 119.087 119.914 -0.219 0.000 2.427 54 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 54 V C 2.437 178.378 176.094 -0.255 0.000 1.051 54 V CA 1.573 63.731 62.300 -0.237 0.000 1.048 54 V CB -0.592 31.093 31.823 -0.230 0.000 0.666 54 V HN 0.483 nan 8.190 nan 0.000 0.456 55 L N 0.939 121.953 121.223 -0.349 0.000 2.012 55 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 55 L C 2.446 179.236 176.870 -0.134 0.000 1.073 55 L CA 2.448 57.109 54.840 -0.297 0.000 0.748 55 L CB -0.877 40.954 42.059 -0.381 0.000 0.891 55 L HN 0.234 nan 8.230 nan 0.000 0.431 56 A N -1.078 121.700 122.820 -0.071 0.000 1.930 56 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 56 A C 2.229 179.689 177.584 -0.207 0.000 1.175 56 A CA 1.545 53.566 52.037 -0.026 0.000 0.627 56 A CB -0.621 18.453 19.000 0.123 0.000 0.815 56 A HN 0.526 nan 8.150 nan 0.000 0.443 57 E N -0.390 119.710 120.200 -0.166 0.000 2.204 57 E HA -0.073 4.277 4.350 -0.000 0.000 0.194 57 E C 1.503 177.997 176.600 -0.176 0.000 0.989 57 E CA 1.446 57.745 56.400 -0.168 0.000 0.824 57 E CB -0.049 29.559 29.700 -0.153 0.000 0.756 57 E HN 0.298 nan 8.360 nan 0.000 0.477 58 V N -0.078 119.730 119.914 -0.177 0.000 3.263 58 V HA 0.054 4.174 4.120 -0.000 0.000 0.248 58 V C 1.850 177.845 176.094 -0.165 0.000 1.145 58 V CA 0.804 63.013 62.300 -0.152 0.000 1.107 58 V CB -0.069 31.680 31.823 -0.124 0.000 0.797 58 V HN 0.162 nan 8.190 nan 0.000 0.467 59 E N 0.352 120.433 120.200 -0.199 0.000 2.106 59 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 59 E C 2.232 178.643 176.600 -0.314 0.000 0.984 59 E CA 1.223 57.508 56.400 -0.192 0.000 0.806 59 E CB -0.019 29.629 29.700 -0.088 0.000 0.750 59 E HN 0.667 nan 8.360 nan 0.000 0.458 60 Q N 0.299 119.782 119.800 -0.529 0.000 1.993 60 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 60 Q C -0.601 175.261 176.000 -0.230 0.000 0.984 60 Q CA 1.667 57.177 55.803 -0.488 0.000 0.837 60 Q CB -1.021 27.407 28.738 -0.517 0.000 0.902 60 Q HN 0.310 nan 8.270 nan 0.000 0.423 61 P HA -0.174 nan 4.420 nan 0.000 0.218 61 P C 1.494 178.742 177.300 -0.087 0.000 1.149 61 P CA 1.024 64.057 63.100 -0.112 0.000 0.817 61 P CB 0.006 31.645 31.700 -0.102 0.000 0.785 62 L N -0.211 120.954 121.223 -0.096 0.000 2.017 62 L HA -0.113 4.228 4.340 -0.000 0.000 0.208 62 L C 2.591 179.434 176.870 -0.046 0.000 1.073 62 L CA 1.683 56.482 54.840 -0.067 0.000 0.745 62 L CB -1.559 40.461 42.059 -0.065 0.000 0.894 62 L HN -0.193 nan 8.230 nan 0.000 0.432 63 L N -0.354 120.840 121.223 -0.047 0.000 2.046 63 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 63 L C 2.318 179.184 176.870 -0.006 0.000 1.077 63 L CA 1.678 56.510 54.840 -0.012 0.000 0.747 63 L CB -0.782 41.280 42.059 0.005 0.000 0.896 63 L HN 0.439 nan 8.230 nan 0.000 0.432 64 D N -0.186 120.199 120.400 -0.025 0.000 2.087 64 D HA -0.238 4.402 4.640 -0.000 0.000 0.192 64 D C 2.256 178.559 176.300 0.004 0.000 0.993 64 D CA 1.526 55.518 54.000 -0.013 0.000 0.828 64 D CB 0.101 40.883 40.800 -0.030 0.000 0.968 64 D HN 0.015 nan 8.370 nan 0.000 0.448 65 M N 0.168 119.766 119.600 -0.004 0.000 2.159 65 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 65 M C 2.358 178.686 176.300 0.047 0.000 1.063 65 M CA 0.666 55.975 55.300 0.016 0.000 1.110 65 M CB -0.878 31.715 32.600 -0.010 0.000 1.374 65 M HN 0.076 nan 8.290 nan 0.000 0.411 66 V N 0.117 120.047 119.914 0.027 0.000 2.358 66 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 66 V C 2.638 178.792 176.094 0.101 0.000 1.047 66 V CA 1.279 63.610 62.300 0.052 0.000 1.035 66 V CB -0.584 31.250 31.823 0.019 0.000 0.658 66 V HN 0.372 nan 8.190 nan 0.000 0.452 67 M N -0.575 119.063 119.600 0.064 0.000 2.159 67 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 67 M C 2.220 178.557 176.300 0.060 0.000 1.063 67 M CA 1.612 56.946 55.300 0.057 0.000 1.110 67 M CB -1.186 31.435 32.600 0.037 0.000 1.374 67 M HN 0.436 nan 8.290 nan 0.000 0.411 68 Q N -1.256 118.583 119.800 0.065 0.000 2.079 68 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 68 Q C 2.038 178.084 176.000 0.078 0.000 0.974 68 Q CA 1.543 57.379 55.803 0.055 0.000 0.840 68 Q CB -0.383 28.387 28.738 0.053 0.000 0.898 68 Q HN 0.501 nan 8.270 nan 0.000 0.430 69 Y N 1.400 121.696 120.300 -0.007 0.000 2.181 69 Y HA -0.204 4.346 4.550 -0.000 0.000 0.288 69 Y C 2.226 178.124 175.900 -0.004 0.000 1.146 69 Y CA 1.811 59.907 58.100 -0.006 0.000 1.164 69 Y CB -0.062 38.395 38.460 -0.006 0.000 0.982 69 Y HN 0.136 nan 8.280 nan 0.000 0.515 70 T N -1.897 112.718 114.554 0.102 0.000 3.235 70 T HA 0.170 4.520 4.350 -0.000 0.000 0.251 70 T C 0.415 175.104 174.700 -0.018 0.000 1.060 70 T CA -0.098 62.016 62.100 0.022 0.000 0.949 70 T CB -0.568 68.352 68.868 0.087 0.000 1.020 70 T HN 0.387 nan 8.240 nan 0.000 0.564 71 R N 0.699 121.181 120.500 -0.031 0.000 3.301 71 R HA -0.207 4.133 4.340 -0.000 0.000 0.249 71 R C 1.372 177.667 176.300 -0.008 0.000 0.964 71 R CA 0.354 56.438 56.100 -0.027 0.000 0.653 71 R CB -2.463 27.807 30.300 -0.049 0.000 1.043 71 R HN 0.866 nan 8.270 nan 0.000 0.454 72 G N -0.443 108.362 108.800 0.008 0.000 2.234 72 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.260 72 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.260 72 G C 0.052 174.960 174.900 0.014 0.000 0.987 72 G CA 0.159 45.266 45.100 0.012 0.000 0.625 72 G HN 0.516 nan 8.290 nan 0.000 0.532 73 N N 1.276 119.984 118.700 0.013 0.000 2.406 73 N HA 0.186 4.926 4.740 -0.000 0.000 0.274 73 N C 1.463 176.988 175.510 0.024 0.000 1.249 73 N CA 0.528 53.586 53.050 0.014 0.000 0.951 73 N CB 0.430 38.924 38.487 0.011 0.000 1.241 73 N HN 0.637 nan 8.380 nan 0.000 0.485 74 Q N 1.577 121.390 119.800 0.021 0.000 2.124 74 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 74 Q C 1.114 177.129 176.000 0.025 0.000 0.977 74 Q CA 1.731 57.548 55.803 0.024 0.000 0.850 74 Q CB 0.223 28.973 28.738 0.020 0.000 0.901 74 Q HN 0.624 nan 8.270 nan 0.000 0.429 75 T N 0.097 114.664 114.554 0.021 0.000 2.777 75 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 75 T C 1.683 176.399 174.700 0.026 0.000 1.040 75 T CA 0.686 62.798 62.100 0.021 0.000 1.141 75 T CB -0.045 68.833 68.868 0.016 0.000 0.868 75 T HN 0.166 nan 8.240 nan 0.000 0.444 76 R N 0.737 121.256 120.500 0.031 0.000 2.092 76 R HA 0.052 4.392 4.340 -0.000 0.000 0.231 76 R C 2.662 178.996 176.300 0.056 0.000 1.119 76 R CA 1.308 57.434 56.100 0.044 0.000 0.970 76 R CB -0.580 29.749 30.300 0.047 0.000 0.864 76 R HN 0.396 nan 8.270 nan 0.000 0.440 77 A N 0.714 123.566 122.820 0.054 0.000 1.902 77 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 77 A C 2.339 179.944 177.584 0.036 0.000 1.181 77 A CA 1.806 53.876 52.037 0.054 0.000 0.623 77 A CB -0.595 18.434 19.000 0.049 0.000 0.818 77 A HN 0.412 nan 8.150 nan 0.000 0.443 78 A N -0.287 122.551 122.820 0.030 0.000 1.877 78 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 78 A C 2.180 179.776 177.584 0.020 0.000 1.186 78 A CA 1.522 53.573 52.037 0.024 0.000 0.620 78 A CB -0.645 18.368 19.000 0.021 0.000 0.822 78 A HN 0.470 nan 8.150 nan 0.000 0.443 79 L N -1.370 119.867 121.223 0.023 0.000 2.083 79 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 79 L C 2.821 179.701 176.870 0.018 0.000 1.083 79 L CA 1.832 56.684 54.840 0.020 0.000 0.752 79 L CB -0.375 41.699 42.059 0.024 0.000 0.899 79 L HN 0.588 nan 8.230 nan 0.000 0.433 80 M N -0.937 118.677 119.600 0.022 0.000 2.175 80 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 80 M C 2.254 178.550 176.300 -0.008 0.000 1.063 80 M CA 1.603 56.908 55.300 0.008 0.000 1.119 80 M CB 0.107 32.717 32.600 0.017 0.000 1.377 80 M HN 0.180 nan 8.290 nan 0.000 0.415 81 M N -0.625 118.975 119.600 0.001 0.000 2.319 81 M HA 0.085 4.565 4.480 -0.000 0.000 0.265 81 M C 1.391 177.692 176.300 0.001 0.000 1.068 81 M CA 1.358 56.656 55.300 -0.003 0.000 1.118 81 M CB -0.435 32.169 32.600 0.007 0.000 1.395 81 M HN 0.615 nan 8.290 nan 0.000 0.435 82 G N 2.548 111.351 108.800 0.006 0.000 2.132 82 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.228 82 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.228 82 G C 0.071 174.977 174.900 0.010 0.000 1.000 82 G CA 0.392 45.496 45.100 0.007 0.000 0.693 82 G HN 0.584 nan 8.290 nan 0.000 0.515 83 I N -2.491 118.087 120.570 0.013 0.000 3.067 83 I HA 0.817 4.987 4.170 -0.000 0.000 0.312 83 I C 0.073 176.199 176.117 0.015 0.000 1.073 83 I CA -1.431 59.879 61.300 0.016 0.000 1.016 83 I CB 1.650 39.662 38.000 0.020 0.000 1.227 83 I HN 0.106 nan 8.210 nan 0.000 0.456 84 N N 1.469 120.178 118.700 0.015 0.000 2.434 84 N HA 0.250 4.990 4.740 -0.000 0.000 0.266 84 N C 0.590 176.109 175.510 0.015 0.000 1.223 84 N CA -0.721 52.337 53.050 0.014 0.000 0.972 84 N CB 0.667 39.160 38.487 0.011 0.000 1.207 84 N HN 0.757 nan 8.380 nan 0.000 0.525 85 R N 0.156 120.665 120.500 0.014 0.000 2.083 85 R HA -0.030 4.310 4.340 -0.000 0.000 0.237 85 R C 1.914 178.222 176.300 0.014 0.000 1.137 85 R CA 2.168 58.277 56.100 0.015 0.000 0.951 85 R CB -1.235 29.072 30.300 0.013 0.000 0.851 85 R HN 0.812 nan 8.270 nan 0.000 0.434 86 G N -1.079 107.727 108.800 0.011 0.000 2.446 86 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 86 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 86 G C 1.380 176.287 174.900 0.010 0.000 1.168 86 G CA 1.369 46.475 45.100 0.009 0.000 0.771 86 G HN 0.450 nan 8.290 nan 0.000 0.551 87 T N 1.018 115.580 114.554 0.013 0.000 2.708 87 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 87 T C 2.274 176.988 174.700 0.023 0.000 1.037 87 T CA 1.238 63.348 62.100 0.017 0.000 1.146 87 T CB -0.282 68.597 68.868 0.019 0.000 0.865 87 T HN 0.154 nan 8.240 nan 0.000 0.435 88 L N 0.997 122.235 121.223 0.025 0.000 2.042 88 L HA -0.039 4.301 4.340 -0.000 0.000 0.210 88 L C 2.497 179.387 176.870 0.033 0.000 1.076 88 L CA 1.807 56.667 54.840 0.033 0.000 0.749 88 L CB -0.379 41.698 42.059 0.030 0.000 0.893 88 L HN 0.006 nan 8.230 nan 0.000 0.432 89 R N -0.241 120.272 120.500 0.023 0.000 2.081 89 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 89 R C 2.435 178.741 176.300 0.011 0.000 1.131 89 R CA 1.859 57.969 56.100 0.018 0.000 0.960 89 R CB -0.319 29.988 30.300 0.011 0.000 0.856 89 R HN 0.432 nan 8.270 nan 0.000 0.436 90 K N 0.579 120.982 120.400 0.004 0.000 2.057 90 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 90 K C 1.576 178.159 176.600 -0.027 0.000 1.049 90 K CA 1.664 57.943 56.287 -0.014 0.000 0.931 90 K CB 0.055 32.548 32.500 -0.012 0.000 0.714 90 K HN 0.076 nan 8.250 nan 0.000 0.440 91 K N 0.590 120.996 120.400 0.010 0.000 2.057 91 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 91 K C 2.228 178.887 176.600 0.098 0.000 1.050 91 K CA 1.299 57.614 56.287 0.048 0.000 0.935 91 K CB -0.154 32.423 32.500 0.129 0.000 0.715 91 K HN 0.167 nan 8.250 nan 0.000 0.439 92 L N 1.317 122.595 121.223 0.092 0.000 2.042 92 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 92 L C 2.697 179.605 176.870 0.064 0.000 1.076 92 L CA 1.413 56.314 54.840 0.102 0.000 0.749 92 L CB -0.400 41.696 42.059 0.061 0.000 0.893 92 L HN 0.214 nan 8.230 nan 0.000 0.432 93 K N 0.837 121.241 120.400 0.007 0.000 2.025 93 K HA -0.253 4.067 4.320 -0.000 0.000 0.207 93 K C 2.229 178.782 176.600 -0.079 0.000 1.049 93 K CA 1.573 57.847 56.287 -0.022 0.000 0.933 93 K CB -0.038 32.444 32.500 -0.030 0.000 0.714 93 K HN 0.081 nan 8.250 nan 0.000 0.438 94 K N -0.244 120.046 120.400 -0.183 0.000 2.127 94 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 94 K C 0.731 177.059 176.600 -0.454 0.000 1.047 94 K CA 1.762 57.812 56.287 -0.396 0.000 0.927 94 K CB -0.104 31.996 32.500 -0.667 0.000 0.716 94 K HN 0.252 nan 8.250 nan 0.000 0.450 95 Y N -0.329 119.967 120.300 -0.006 0.000 2.607 95 Y HA 0.305 4.855 4.550 -0.000 0.000 0.266 95 Y C 0.867 176.763 175.900 -0.006 0.000 1.178 95 Y CA -0.157 57.938 58.100 -0.009 0.000 1.226 95 Y CB 0.709 39.162 38.460 -0.013 0.000 1.144 95 Y HN 0.227 nan 8.280 nan 0.000 0.528 96 G N 1.137 109.983 108.800 0.077 0.000 2.356 96 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.296 96 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.296 96 G C 0.623 175.560 174.900 0.063 0.000 1.022 96 G CA 0.801 45.933 45.100 0.053 0.000 0.961 96 G HN 0.504 nan 8.290 nan 0.000 0.510 97 M N -0.076 119.570 119.600 0.077 0.000 2.371 97 M HA 0.127 4.607 4.480 -0.000 0.000 0.246 97 M C 1.462 177.787 176.300 0.043 0.000 1.103 97 M CA 0.022 55.360 55.300 0.063 0.000 1.010 97 M CB 0.033 32.682 32.600 0.080 0.000 1.457 97 M HN 0.562 nan 8.290 nan 0.000 0.486 98 N N 0.000 118.722 118.700 0.036 0.000 1.763 98 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 98 N CA 0.000 53.065 53.050 0.025 0.000 0.885 98 N CB 0.000 38.499 38.487 0.020 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667