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 2z5t_1_N DATA FIRST_RESID 14 DATA SEQUENCE IRTLPGEGTQ VHPRAPLLQI LKVAGAQEEV FTVKEVMHYL GQYIMMKQLY DATA SEQUENCE DKQRQHIVHC HDDPLGELLE VGSFSVKNPS PLYEMLKRNL VI 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 14 I HA 0.000 nan 4.170 nan 0.000 0.288 14 I C 0.000 176.133 176.117 0.026 0.000 1.063 14 I CA 0.000 61.316 61.300 0.027 0.000 1.566 14 I CB 0.000 38.020 38.000 0.033 0.000 1.214 15 R N 3.069 123.583 120.500 0.023 0.000 2.090 15 R HA 0.159 4.473 4.340 -0.042 0.000 0.219 15 R C 0.096 176.408 176.300 0.020 0.000 1.100 15 R CA 1.618 57.730 56.100 0.020 0.000 0.991 15 R CB 0.443 30.752 30.300 0.014 0.000 0.893 15 R HN 0.734 nan 8.270 nan 0.000 0.443 16 T N -0.394 114.173 114.554 0.022 0.000 2.916 16 T HA 0.388 4.712 4.350 -0.042 0.000 0.298 16 T C -0.727 173.992 174.700 0.032 0.000 1.031 16 T CA -0.927 61.185 62.100 0.021 0.000 0.993 16 T CB 1.925 70.799 68.868 0.010 0.000 1.045 16 T HN -0.130 nan 8.240 nan 0.000 0.454 17 L N 4.592 125.840 121.223 0.042 0.000 2.433 17 L HA 0.363 4.677 4.340 -0.042 0.000 0.275 17 L C -1.548 175.349 176.870 0.046 0.000 1.128 17 L CA -1.772 53.103 54.840 0.058 0.000 0.875 17 L CB -0.429 41.688 42.059 0.096 0.000 1.171 17 L HN 0.582 nan 8.230 nan 0.000 0.463 18 P HA 0.304 nan 4.420 nan 0.000 0.275 18 P C 0.165 177.492 177.300 0.045 0.000 1.227 18 P CA -0.382 62.741 63.100 0.038 0.000 0.781 18 P CB 1.202 32.925 31.700 0.038 0.000 0.906 19 G N 1.206 110.028 108.800 0.037 0.000 4.803 19 G HA2 0.263 4.197 3.960 -0.042 0.000 0.266 19 G HA3 0.263 4.197 3.960 -0.042 0.000 0.266 19 G C -0.166 174.753 174.900 0.032 0.000 1.111 19 G CA -0.228 44.895 45.100 0.040 0.000 0.874 19 G HN 0.455 nan 8.290 nan 0.000 0.555 20 E N -0.009 120.210 120.200 0.031 0.000 4.139 20 E HA 0.417 4.741 4.350 -0.042 0.000 0.227 20 E C 1.125 177.741 176.600 0.027 0.000 1.187 20 E CA 0.256 56.671 56.400 0.026 0.000 1.324 20 E CB 0.678 30.390 29.700 0.019 0.000 1.207 20 E HN 0.443 nan 8.360 nan 0.000 0.422 21 G N 0.574 109.394 108.800 0.034 0.000 2.184 21 G HA2 -0.331 3.604 3.960 -0.042 0.000 0.264 21 G HA3 -0.331 3.604 3.960 -0.042 0.000 0.264 21 G C 0.633 175.556 174.900 0.038 0.000 0.975 21 G CA 0.464 45.585 45.100 0.035 0.000 0.642 21 G HN 0.375 nan 8.290 nan 0.000 0.536 22 T N 1.640 116.218 114.554 0.040 0.000 2.905 22 T HA 0.317 4.642 4.350 -0.042 0.000 0.299 22 T C 0.603 175.338 174.700 0.058 0.000 1.024 22 T CA 0.612 62.738 62.100 0.043 0.000 1.151 22 T CB 0.771 69.664 68.868 0.042 0.000 0.987 22 T HN 0.514 nan 8.240 nan 0.000 0.535 23 Q N 1.473 121.308 119.800 0.057 0.000 2.259 23 Q HA 0.565 4.879 4.340 -0.042 0.000 0.249 23 Q C -0.097 175.960 176.000 0.095 0.000 0.914 23 Q CA -0.797 55.050 55.803 0.074 0.000 0.904 23 Q CB 1.422 30.193 28.738 0.055 0.000 1.213 23 Q HN 0.637 nan 8.270 nan 0.000 0.428 24 V N -1.049 118.946 119.914 0.133 0.000 2.876 24 V HA 0.497 4.592 4.120 -0.042 0.000 0.312 24 V C -1.292 174.928 176.094 0.211 0.000 1.085 24 V CA -1.040 61.349 62.300 0.148 0.000 0.945 24 V CB 1.852 33.744 31.823 0.115 0.000 1.017 24 V HN 0.843 nan 8.190 nan 0.000 0.428 25 H N 4.437 123.567 119.070 0.100 0.000 2.541 25 H HA 0.681 5.212 4.556 -0.042 0.000 0.316 25 H C -2.782 172.585 175.328 0.066 0.000 1.043 25 H CA -1.860 54.254 56.048 0.110 0.000 1.232 25 H CB 2.055 31.858 29.762 0.067 0.000 1.406 25 H HN 0.602 nan 8.280 nan 0.000 0.469 26 P HA 0.117 nan 4.420 nan 0.000 0.275 26 P C -0.391 176.842 177.300 -0.112 0.000 1.228 26 P CA -0.291 62.709 63.100 -0.166 0.000 0.786 26 P CB 0.868 32.389 31.700 -0.298 0.000 0.927 27 R N 1.645 122.130 120.500 -0.026 0.000 2.679 27 R HA 0.292 4.607 4.340 -0.042 0.000 0.269 27 R C 1.652 177.931 176.300 -0.035 0.000 1.076 27 R CA -0.123 55.988 56.100 0.018 0.000 1.160 27 R CB 0.073 30.379 30.300 0.010 0.000 1.054 27 R HN 0.483 nan 8.270 nan 0.000 0.507 28 A N 4.001 126.819 122.820 -0.003 0.000 1.896 28 A HA -0.187 4.107 4.320 -0.042 0.000 0.220 28 A C -0.554 176.994 177.584 -0.059 0.000 1.206 28 A CA 1.712 53.736 52.037 -0.022 0.000 0.647 28 A CB -1.536 17.465 19.000 0.001 0.000 0.828 28 A HN 0.615 nan 8.150 nan 0.000 0.455 29 P HA -0.103 nan 4.420 nan 0.000 0.217 29 P C 1.637 178.855 177.300 -0.137 0.000 1.150 29 P CA 0.871 63.920 63.100 -0.085 0.000 0.832 29 P CB -0.077 31.580 31.700 -0.071 0.000 0.787 30 L N -0.750 120.382 121.223 -0.151 0.000 2.027 30 L HA -0.083 4.232 4.340 -0.042 0.000 0.206 30 L C 2.165 178.885 176.870 -0.250 0.000 1.074 30 L CA 1.622 56.334 54.840 -0.212 0.000 0.745 30 L CB -1.638 40.300 42.059 -0.201 0.000 0.898 30 L HN -0.152 nan 8.230 nan 0.000 0.433 31 L N -0.137 120.954 121.223 -0.220 0.000 2.043 31 L HA -0.290 4.024 4.340 -0.042 0.000 0.212 31 L C 2.613 179.377 176.870 -0.177 0.000 1.075 31 L CA 2.315 57.020 54.840 -0.225 0.000 0.752 31 L CB -0.901 41.060 42.059 -0.164 0.000 0.891 31 L HN 0.606 nan 8.230 nan 0.000 0.432 32 Q N -0.787 118.931 119.800 -0.137 0.000 2.135 32 Q HA -0.222 4.092 4.340 -0.042 0.000 0.204 32 Q C 2.247 178.172 176.000 -0.124 0.000 0.981 32 Q CA 2.138 57.881 55.803 -0.101 0.000 0.856 32 Q CB -0.194 28.500 28.738 -0.073 0.000 0.902 32 Q HN 0.675 nan 8.270 nan 0.000 0.425 33 I N 0.140 120.576 120.570 -0.222 0.000 2.353 33 I HA -0.259 3.886 4.170 -0.042 0.000 0.248 33 I C 1.902 177.859 176.117 -0.266 0.000 1.119 33 I CA 0.690 61.768 61.300 -0.371 0.000 1.417 33 I CB -0.021 37.577 38.000 -0.670 0.000 1.078 33 I HN 0.263 nan 8.210 nan 0.000 0.421 34 L N 0.151 121.218 121.223 -0.261 0.000 2.156 34 L HA -0.152 4.162 4.340 -0.042 0.000 0.208 34 L C 2.385 179.133 176.870 -0.203 0.000 1.095 34 L CA 1.179 55.873 54.840 -0.243 0.000 0.770 34 L CB -0.632 41.155 42.059 -0.452 0.000 0.914 34 L HN 0.151 nan 8.230 nan 0.000 0.439 35 K N -0.049 120.266 120.400 -0.141 0.000 2.155 35 K HA -0.065 4.229 4.320 -0.042 0.000 0.203 35 K C 2.106 178.702 176.600 -0.007 0.000 1.052 35 K CA 0.819 57.060 56.287 -0.077 0.000 0.948 35 K CB -0.109 32.363 32.500 -0.047 0.000 0.728 35 K HN 0.109 nan 8.250 nan 0.000 0.448 36 V N 1.525 121.460 119.914 0.036 0.000 2.407 36 V HA -0.219 3.876 4.120 -0.042 0.000 0.248 36 V C 2.079 178.259 176.094 0.144 0.000 1.055 36 V CA 2.041 64.408 62.300 0.112 0.000 1.049 36 V CB -0.497 31.458 31.823 0.220 0.000 0.662 36 V HN 0.324 nan 8.190 nan 0.000 0.455 37 A N -1.071 121.861 122.820 0.187 0.000 2.259 37 A HA 0.442 4.736 4.320 -0.042 0.000 0.208 37 A C 1.801 179.546 177.584 0.268 0.000 1.201 37 A CA 1.007 53.186 52.037 0.236 0.000 0.824 37 A CB -0.297 18.901 19.000 0.329 0.000 0.838 37 A HN 1.094 nan 8.150 nan 0.000 0.485 38 G N -2.218 106.667 108.800 0.142 0.000 2.192 38 G HA2 0.152 4.086 3.960 -0.042 0.000 0.193 38 G HA3 0.152 4.086 3.960 -0.042 0.000 0.193 38 G C 0.428 175.349 174.900 0.035 0.000 0.999 38 G CA -0.009 45.177 45.100 0.143 0.000 0.659 38 G HN 1.506 nan 8.290 nan 0.000 0.503 39 A N -0.254 122.377 122.820 -0.315 0.000 2.477 39 A HA 0.649 4.944 4.320 -0.042 0.000 0.246 39 A C 1.029 178.535 177.584 -0.129 0.000 1.078 39 A CA 1.515 53.257 52.037 -0.491 0.000 0.770 39 A CB 0.651 19.175 19.000 -0.793 0.000 1.011 39 A HN 0.410 nan 8.150 nan 0.000 0.494 40 Q N 0.428 120.179 119.800 -0.081 0.000 2.442 40 Q HA 0.092 4.406 4.340 -0.042 0.000 0.228 40 Q C 0.188 176.135 176.000 -0.088 0.000 0.902 40 Q CA 0.950 56.721 55.803 -0.053 0.000 0.933 40 Q CB 0.213 28.932 28.738 -0.033 0.000 1.071 40 Q HN 0.929 nan 8.270 nan 0.000 0.562 41 E N 0.065 120.141 120.200 -0.206 0.000 2.391 41 E HA 0.046 4.371 4.350 -0.042 0.000 0.255 41 E C 0.007 176.443 176.600 -0.272 0.000 1.187 41 E CA 0.210 56.401 56.400 -0.349 0.000 0.941 41 E CB 0.423 29.710 29.700 -0.688 0.000 1.010 41 E HN 0.151 nan 8.360 nan 0.000 0.458 42 E N -0.283 119.794 120.200 -0.204 0.000 2.490 42 E HA 0.115 4.440 4.350 -0.042 0.000 0.209 42 E C -0.526 176.064 176.600 -0.018 0.000 0.971 42 E CA -0.054 56.340 56.400 -0.010 0.000 0.988 42 E CB 0.935 30.683 29.700 0.080 0.000 1.029 42 E HN 0.079 nan 8.360 nan 0.000 0.496 43 V N 1.504 121.266 119.914 -0.253 0.000 2.513 43 V HA 0.460 4.555 4.120 -0.042 0.000 0.299 43 V C -0.808 175.023 176.094 -0.438 0.000 1.035 43 V CA -0.618 61.610 62.300 -0.120 0.000 0.889 43 V CB 0.915 32.710 31.823 -0.046 0.000 0.988 43 V HN 0.026 nan 8.190 nan 0.000 0.440 44 F N 0.732 120.687 119.950 0.009 0.000 2.643 44 F HA 0.629 5.132 4.527 -0.040 0.000 0.314 44 F C 0.489 176.310 175.800 0.036 0.000 1.096 44 F CA -0.825 57.190 58.000 0.026 0.000 0.953 44 F CB 2.254 41.266 39.000 0.020 0.000 1.345 44 F HN 0.517 nan 8.300 nan 0.000 0.468 45 T N -1.684 113.018 114.554 0.246 0.000 2.918 45 T HA 0.348 4.672 4.350 -0.042 0.000 0.283 45 T C 0.843 175.647 174.700 0.174 0.000 1.001 45 T CA -0.735 61.465 62.100 0.165 0.000 1.041 45 T CB 1.487 70.422 68.868 0.113 0.000 1.028 45 T HN 0.356 nan 8.240 nan 0.000 0.511 46 V N 1.269 121.254 119.914 0.119 0.000 2.380 46 V HA -0.158 3.936 4.120 -0.042 0.000 0.251 46 V C 2.770 178.924 176.094 0.099 0.000 1.063 46 V CA 2.022 64.379 62.300 0.095 0.000 1.055 46 V CB -0.959 30.916 31.823 0.086 0.000 0.657 46 V HN 0.888 nan 8.190 nan 0.000 0.455 47 K N 0.502 120.964 120.400 0.103 0.000 2.032 47 K HA -0.203 4.092 4.320 -0.042 0.000 0.209 47 K C 2.078 178.756 176.600 0.130 0.000 1.048 47 K CA 1.787 58.132 56.287 0.097 0.000 0.927 47 K CB -0.310 32.232 32.500 0.071 0.000 0.712 47 K HN 0.576 nan 8.250 nan 0.000 0.441 48 E N -0.761 119.550 120.200 0.184 0.000 2.106 48 E HA -0.131 4.194 4.350 -0.042 0.000 0.192 48 E C 1.862 178.672 176.600 0.350 0.000 0.984 48 E CA 1.205 57.792 56.400 0.311 0.000 0.806 48 E CB 0.076 30.053 29.700 0.461 0.000 0.750 48 E HN 0.035 nan 8.360 nan 0.000 0.458 49 V N 1.166 121.182 119.914 0.169 0.000 2.295 49 V HA -0.305 3.790 4.120 -0.042 0.000 0.246 49 V C 2.320 178.424 176.094 0.016 0.000 1.049 49 V CA 1.453 63.739 62.300 -0.024 0.000 1.024 49 V CB -0.397 31.356 31.823 -0.116 0.000 0.648 49 V HN 0.356 nan 8.190 nan 0.000 0.447 50 M N -0.284 119.338 119.600 0.037 0.000 2.108 50 M HA -0.204 4.251 4.480 -0.042 0.000 0.261 50 M C 2.244 178.560 176.300 0.026 0.000 1.066 50 M CA 2.302 57.610 55.300 0.014 0.000 1.107 50 M CB -1.488 31.136 32.600 0.041 0.000 1.356 50 M HN 0.616 nan 8.290 nan 0.000 0.406 51 H N -0.227 118.825 119.070 -0.030 0.000 2.290 51 H HA -0.202 4.328 4.556 -0.042 0.000 0.298 51 H C 1.773 177.018 175.328 -0.138 0.000 1.087 51 H CA 2.300 58.281 56.048 -0.111 0.000 1.291 51 H CB -0.372 29.275 29.762 -0.192 0.000 1.369 51 H HN 0.293 nan 8.280 nan 0.000 0.492 52 Y N 0.096 120.335 120.300 -0.101 0.000 2.293 52 Y HA -0.100 4.424 4.550 -0.043 0.000 0.291 52 Y C 2.613 178.440 175.900 -0.123 0.000 1.137 52 Y CA 1.077 59.091 58.100 -0.144 0.000 1.202 52 Y CB -0.292 38.151 38.460 -0.028 0.000 0.990 52 Y HN 0.196 nan 8.280 nan 0.000 0.537 53 L N -1.052 120.172 121.223 0.002 0.000 2.012 53 L HA -0.235 4.080 4.340 -0.042 0.000 0.210 53 L C 2.677 179.551 176.870 0.007 0.000 1.073 53 L CA 1.566 56.381 54.840 -0.041 0.000 0.748 53 L CB -1.164 40.823 42.059 -0.121 0.000 0.891 53 L HN 0.330 nan 8.230 nan 0.000 0.431 54 G N -1.198 107.568 108.800 -0.056 0.000 2.422 54 G HA2 -0.230 3.705 3.960 -0.042 0.000 0.218 54 G HA3 -0.230 3.705 3.960 -0.042 0.000 0.218 54 G C 1.502 176.367 174.900 -0.058 0.000 1.146 54 G CA 0.252 45.319 45.100 -0.054 0.000 0.769 54 G HN 0.312 nan 8.290 nan 0.000 0.547 55 Q N -0.501 119.217 119.800 -0.138 0.000 2.079 55 Q HA -0.102 4.213 4.340 -0.042 0.000 0.200 55 Q C 2.184 178.203 176.000 0.031 0.000 0.974 55 Q CA 1.066 56.809 55.803 -0.100 0.000 0.840 55 Q CB -0.549 28.070 28.738 -0.198 0.000 0.898 55 Q HN 0.687 nan 8.270 nan 0.000 0.430 56 Y N 1.423 121.699 120.300 -0.040 0.000 2.128 56 Y HA -0.216 4.307 4.550 -0.046 0.000 0.284 56 Y C 2.101 177.997 175.900 -0.008 0.000 1.154 56 Y CA 1.472 59.562 58.100 -0.017 0.000 1.149 56 Y CB -0.289 38.153 38.460 -0.030 0.000 0.976 56 Y HN -0.018 nan 8.280 nan 0.000 0.505 57 I N -0.669 119.972 120.570 0.118 0.000 2.361 57 I HA -0.321 3.823 4.170 -0.042 0.000 0.251 57 I C 2.454 178.622 176.117 0.086 0.000 1.133 57 I CA 0.931 62.278 61.300 0.078 0.000 1.413 57 I CB -0.354 37.733 38.000 0.145 0.000 1.073 57 I HN 0.357 nan 8.210 nan 0.000 0.424 58 M N 0.715 120.368 119.600 0.090 0.000 2.077 58 M HA -0.178 4.277 4.480 -0.042 0.000 0.261 58 M C 2.535 178.854 176.300 0.032 0.000 1.070 58 M CA 2.061 57.446 55.300 0.143 0.000 1.125 58 M CB -0.631 32.013 32.600 0.074 0.000 1.339 58 M HN 0.322 nan 8.290 nan 0.000 0.409 59 M N -1.349 118.222 119.600 -0.049 0.000 2.279 59 M HA -0.162 4.292 4.480 -0.042 0.000 0.264 59 M C 1.310 177.513 176.300 -0.160 0.000 1.062 59 M CA 1.751 56.998 55.300 -0.088 0.000 1.099 59 M CB -0.553 32.001 32.600 -0.077 0.000 1.394 59 M HN 0.007 nan 8.290 nan 0.000 0.426 60 K N 0.125 120.366 120.400 -0.265 0.000 2.374 60 K HA 0.117 4.412 4.320 -0.042 0.000 0.196 60 K C -0.094 176.378 176.600 -0.214 0.000 1.023 60 K CA -0.069 56.043 56.287 -0.292 0.000 1.103 60 K CB 0.326 32.520 32.500 -0.510 0.000 0.848 60 K HN 0.371 nan 8.250 nan 0.000 0.528 61 Q N 0.427 120.116 119.800 -0.185 0.000 2.439 61 Q HA -0.205 4.110 4.340 -0.042 0.000 0.325 61 Q C 0.483 176.299 176.000 -0.306 0.000 1.372 61 Q CA 0.616 56.243 55.803 -0.293 0.000 0.909 61 Q CB -1.967 26.608 28.738 -0.271 0.000 1.167 61 Q HN 0.435 nan 8.270 nan 0.000 0.418 62 L N -0.793 120.326 121.223 -0.174 0.000 2.446 62 L HA 0.001 4.316 4.340 -0.042 0.000 0.219 62 L C 1.101 177.974 176.870 0.004 0.000 1.116 62 L CA 0.236 55.030 54.840 -0.076 0.000 0.844 62 L CB -0.154 41.895 42.059 -0.017 0.000 0.970 62 L HN 0.382 nan 8.230 nan 0.000 0.457 63 Y N -0.803 119.512 120.300 0.025 0.000 2.336 63 Y HA 0.357 4.879 4.550 -0.046 0.000 0.331 63 Y C 0.038 175.985 175.900 0.079 0.000 1.211 63 Y CA -1.962 56.152 58.100 0.023 0.000 1.346 63 Y CB -0.105 38.359 38.460 0.007 0.000 1.271 63 Y HN -0.094 nan 8.280 nan 0.000 0.538 64 D N 2.098 122.635 120.400 0.229 0.000 2.425 64 D HA 0.082 4.697 4.640 -0.042 0.000 0.247 64 D C 0.371 176.804 176.300 0.222 0.000 1.147 64 D CA -0.074 54.054 54.000 0.214 0.000 0.879 64 D CB 1.045 41.962 40.800 0.195 0.000 1.179 64 D HN 0.696 nan 8.370 nan 0.000 0.456 65 K N 1.880 122.349 120.400 0.115 0.000 2.147 65 K HA -0.142 4.153 4.320 -0.042 0.000 0.205 65 K C 1.697 178.377 176.600 0.135 0.000 1.049 65 K CA 0.935 57.302 56.287 0.133 0.000 0.936 65 K CB 0.142 32.668 32.500 0.043 0.000 0.722 65 K HN 0.490 nan 8.250 nan 0.000 0.446 66 Q N 0.449 120.312 119.800 0.105 0.000 2.084 66 Q HA 0.040 4.355 4.340 -0.042 0.000 0.194 66 Q C 0.330 176.390 176.000 0.100 0.000 0.969 66 Q CA 0.939 56.795 55.803 0.088 0.000 0.829 66 Q CB 0.474 29.254 28.738 0.069 0.000 0.904 66 Q HN 0.195 nan 8.270 nan 0.000 0.464 67 R N 2.086 122.636 120.500 0.084 0.000 2.369 67 R HA 0.209 4.524 4.340 -0.042 0.000 0.310 67 R C 0.715 177.008 176.300 -0.011 0.000 1.141 67 R CA -0.063 56.072 56.100 0.058 0.000 1.116 67 R CB 0.517 30.786 30.300 -0.052 0.000 1.135 67 R HN 0.304 nan 8.270 nan 0.000 0.529 68 Q N 0.711 120.583 119.800 0.119 0.000 2.488 68 Q HA -0.114 4.201 4.340 -0.042 0.000 0.211 68 Q C 1.028 177.050 176.000 0.038 0.000 0.967 68 Q CA 1.106 56.963 55.803 0.090 0.000 0.926 68 Q CB 0.045 28.788 28.738 0.008 0.000 0.992 68 Q HN 0.754 nan 8.270 nan 0.000 0.506 69 H N -1.592 117.473 119.070 -0.009 0.000 2.547 69 H HA 0.115 4.617 4.556 -0.089 0.000 0.272 69 H C 0.458 175.763 175.328 -0.039 0.000 0.989 69 H CA -0.129 55.899 56.048 -0.033 0.000 1.214 69 H CB 0.256 29.986 29.762 -0.053 0.000 1.389 69 H HN -0.011 nan 8.280 nan 0.000 0.577 70 I N 2.777 123.084 120.570 -0.440 0.000 2.325 70 I HA 0.134 4.279 4.170 -0.042 0.000 0.291 70 I C -0.363 175.617 176.117 -0.228 0.000 1.019 70 I CA -0.738 60.328 61.300 -0.391 0.000 1.302 70 I CB 1.548 39.244 38.000 -0.507 0.000 1.401 70 I HN 0.081 nan 8.210 nan 0.000 0.485 71 V N 6.664 126.501 119.914 -0.127 0.000 2.357 71 V HA 0.256 4.350 4.120 -0.042 0.000 0.284 71 V C 0.149 176.172 176.094 -0.118 0.000 1.018 71 V CA -0.746 61.547 62.300 -0.012 0.000 0.841 71 V CB 1.143 33.087 31.823 0.203 0.000 0.991 71 V HN 0.522 nan 8.190 nan 0.000 0.437 72 H N 4.229 123.315 119.070 0.027 0.000 2.908 72 H HA 0.149 4.688 4.556 -0.029 0.000 0.269 72 H C 0.714 175.906 175.328 -0.228 0.000 1.303 72 H CA -0.245 55.772 56.048 -0.052 0.000 1.341 72 H CB 0.809 30.536 29.762 -0.058 0.000 1.519 72 H HN 0.935 nan 8.280 nan 0.000 0.505 73 C N 1.132 120.403 119.300 -0.047 0.000 2.974 73 C HA 0.133 4.567 4.460 -0.042 0.000 0.282 73 C C 1.054 176.001 174.990 -0.072 0.000 1.292 73 C CA -0.875 58.102 59.018 -0.068 0.000 1.710 73 C CB -2.182 25.559 27.740 0.001 0.000 2.036 73 C HN 0.722 nan 8.230 nan 0.000 0.629 74 H N 0.043 119.161 119.070 0.081 0.000 2.928 74 H HA 0.343 4.871 4.556 -0.047 0.000 0.338 74 H C 0.260 175.613 175.328 0.041 0.000 1.047 74 H CA 0.650 56.731 56.048 0.056 0.000 1.435 74 H CB -0.141 29.655 29.762 0.057 0.000 1.428 74 H HN 0.288 nan 8.280 nan 0.000 0.590 75 D N -0.068 120.406 120.400 0.123 0.000 2.945 75 D HA -0.212 4.403 4.640 -0.042 0.000 0.225 75 D C -0.721 175.589 176.300 0.016 0.000 1.158 75 D CA 1.501 55.546 54.000 0.075 0.000 0.805 75 D CB -0.937 39.936 40.800 0.122 0.000 1.098 75 D HN 0.864 nan 8.370 nan 0.000 0.426 76 D N -0.995 119.408 120.400 0.005 0.000 2.575 76 D HA 0.233 4.847 4.640 -0.042 0.000 0.236 76 D C -1.899 174.421 176.300 0.033 0.000 1.075 76 D CA -1.880 52.133 54.000 0.023 0.000 0.860 76 D CB 2.353 43.167 40.800 0.023 0.000 1.475 76 D HN -0.307 nan 8.370 nan 0.000 0.474 77 P HA -0.133 nan 4.420 nan 0.000 0.218 77 P C 1.524 178.801 177.300 -0.039 0.000 1.146 77 P CA 0.536 63.637 63.100 0.002 0.000 0.820 77 P CB 0.251 31.950 31.700 -0.001 0.000 0.778 78 L N -0.482 120.723 121.223 -0.030 0.000 2.141 78 L HA 0.023 4.337 4.340 -0.042 0.000 0.209 78 L C 2.235 179.061 176.870 -0.073 0.000 1.094 78 L CA 2.107 56.891 54.840 -0.093 0.000 0.763 78 L CB -1.501 40.531 42.059 -0.045 0.000 0.908 78 L HN -0.052 nan 8.230 nan 0.000 0.437 79 G N -1.227 107.559 108.800 -0.024 0.000 2.422 79 G HA2 -0.248 3.687 3.960 -0.042 0.000 0.218 79 G HA3 -0.248 3.687 3.960 -0.042 0.000 0.218 79 G C 1.456 176.353 174.900 -0.005 0.000 1.146 79 G CA 0.745 45.843 45.100 -0.002 0.000 0.769 79 G HN 0.491 nan 8.290 nan 0.000 0.547 80 E N -0.183 120.010 120.200 -0.011 0.000 2.077 80 E HA -0.024 4.300 4.350 -0.042 0.000 0.193 80 E C 2.531 179.111 176.600 -0.032 0.000 0.989 80 E CA 0.458 56.850 56.400 -0.014 0.000 0.800 80 E CB -0.145 29.547 29.700 -0.014 0.000 0.746 80 E HN 0.367 nan 8.360 nan 0.000 0.452 81 L N 0.354 121.541 121.223 -0.061 0.000 2.005 81 L HA -0.186 4.129 4.340 -0.042 0.000 0.207 81 L C 2.302 179.127 176.870 -0.075 0.000 1.072 81 L CA 1.013 55.804 54.840 -0.081 0.000 0.744 81 L CB -0.227 41.755 42.059 -0.129 0.000 0.895 81 L HN 0.211 nan 8.230 nan 0.000 0.433 82 L N -0.850 120.321 121.223 -0.087 0.000 2.376 82 L HA -0.116 4.198 4.340 -0.042 0.000 0.219 82 L C 0.767 177.630 176.870 -0.011 0.000 1.133 82 L CA 0.498 55.291 54.840 -0.078 0.000 0.816 82 L CB -0.323 41.660 42.059 -0.127 0.000 0.933 82 L HN 0.347 nan 8.230 nan 0.000 0.449 83 E N -1.058 119.141 120.200 -0.002 0.000 3.286 83 E HA -0.196 4.129 4.350 -0.042 0.000 0.292 83 E C -0.277 176.348 176.600 0.043 0.000 0.928 83 E CA 0.572 56.984 56.400 0.020 0.000 0.982 83 E CB -1.848 27.864 29.700 0.019 0.000 1.500 83 E HN 0.445 nan 8.360 nan 0.000 0.441 84 V N -4.668 115.280 119.914 0.057 0.000 2.962 84 V HA 0.799 4.894 4.120 -0.042 0.000 0.313 84 V C 1.039 177.195 176.094 0.104 0.000 1.099 84 V CA -0.177 62.175 62.300 0.087 0.000 0.971 84 V CB 2.060 33.958 31.823 0.124 0.000 1.028 84 V HN 0.024 nan 8.190 nan 0.000 0.430 85 G N 0.935 109.813 108.800 0.129 0.000 2.662 85 G HA2 0.258 4.192 3.960 -0.042 0.000 0.212 85 G HA3 0.258 4.192 3.960 -0.042 0.000 0.212 85 G C 0.566 175.612 174.900 0.244 0.000 1.141 85 G CA 0.810 46.029 45.100 0.198 0.000 0.797 85 G HN 1.022 nan 8.290 nan 0.000 0.531 86 S N -0.743 115.064 115.700 0.180 0.000 2.557 86 S HA 0.665 5.110 4.470 -0.042 0.000 0.291 86 S C -1.854 172.833 174.600 0.145 0.000 1.116 86 S CA -0.759 57.523 58.200 0.138 0.000 0.992 86 S CB 1.197 64.460 63.200 0.104 0.000 1.028 86 S HN 0.168 nan 8.310 nan 0.000 0.484 87 F N 3.640 123.557 119.950 -0.054 0.000 2.532 87 F HA 0.731 5.293 4.527 0.059 0.000 0.321 87 F C -0.363 175.403 175.800 -0.058 0.000 1.089 87 F CA -0.409 57.567 58.000 -0.040 0.000 0.926 87 F CB 2.068 41.047 39.000 -0.034 0.000 1.168 87 F HN 0.480 nan 8.300 nan 0.000 0.459 88 S N 4.895 120.082 115.700 -0.855 0.000 2.478 88 S HA 0.349 4.793 4.470 -0.042 0.000 0.312 88 S C 0.535 174.635 174.600 -0.835 0.000 1.094 88 S CA -0.242 57.609 58.200 -0.582 0.000 1.081 88 S CB 1.352 64.403 63.200 -0.247 0.000 1.007 88 S HN 1.070 nan 8.310 nan 0.000 0.475 89 V N 5.456 125.163 119.914 -0.346 0.000 2.759 89 V HA 0.087 4.181 4.120 -0.042 0.000 0.256 89 V C 1.590 177.640 176.094 -0.074 0.000 1.080 89 V CA 1.563 63.788 62.300 -0.125 0.000 1.101 89 V CB -0.618 31.270 31.823 0.109 0.000 0.698 89 V HN 0.880 nan 8.190 nan 0.000 0.477 90 K N 0.991 121.353 120.400 -0.063 0.000 2.525 90 K HA 0.074 4.369 4.320 -0.042 0.000 0.192 90 K C 0.581 177.138 176.600 -0.071 0.000 1.029 90 K CA 0.723 56.972 56.287 -0.063 0.000 1.029 90 K CB -0.117 32.316 32.500 -0.112 0.000 0.814 90 K HN 0.556 nan 8.250 nan 0.000 0.503 91 N N 0.257 118.878 118.700 -0.133 0.000 2.711 91 N HA 0.099 4.813 4.740 -0.042 0.000 0.263 91 N C -2.569 172.848 175.510 -0.155 0.000 1.667 91 N CA -1.489 51.496 53.050 -0.108 0.000 0.785 91 N CB 0.996 39.422 38.487 -0.101 0.000 1.231 91 N HN -0.166 nan 8.380 nan 0.000 0.503 92 P HA 0.128 nan 4.420 nan 0.000 0.261 92 P C 0.771 178.299 177.300 0.380 0.000 1.352 92 P CA 0.104 63.270 63.100 0.110 0.000 0.891 92 P CB 0.149 32.017 31.700 0.280 0.000 1.383 93 S N 0.598 116.481 115.700 0.305 0.000 2.400 93 S HA -0.075 4.369 4.470 -0.042 0.000 0.232 93 S C -0.625 174.156 174.600 0.301 0.000 1.025 93 S CA 0.929 59.343 58.200 0.357 0.000 0.993 93 S CB -2.305 61.008 63.200 0.189 0.000 0.808 93 S HN 0.162 nan 8.310 nan 0.000 0.478 94 P HA -0.053 nan 4.420 nan 0.000 0.216 94 P C 1.706 179.075 177.300 0.115 0.000 1.150 94 P CA 0.626 63.861 63.100 0.226 0.000 0.837 94 P CB -0.149 31.741 31.700 0.318 0.000 0.786 95 L N -1.404 119.875 121.223 0.094 0.000 2.017 95 L HA -0.190 4.124 4.340 -0.042 0.000 0.208 95 L C 2.203 178.916 176.870 -0.262 0.000 1.073 95 L CA 1.927 56.601 54.840 -0.277 0.000 0.745 95 L CB -1.462 40.326 42.059 -0.452 0.000 0.894 95 L HN -0.051 nan 8.230 nan 0.000 0.432 96 Y N 0.160 120.493 120.300 0.055 0.000 2.200 96 Y HA -0.191 4.324 4.550 -0.059 0.000 0.290 96 Y C 2.537 178.448 175.900 0.018 0.000 1.137 96 Y CA 1.607 59.726 58.100 0.033 0.000 1.163 96 Y CB -0.453 38.034 38.460 0.045 0.000 0.988 96 Y HN 0.300 nan 8.280 nan 0.000 0.518 97 E N -0.427 119.869 120.200 0.159 0.000 2.110 97 E HA -0.230 4.094 4.350 -0.042 0.000 0.193 97 E C 2.200 178.821 176.600 0.036 0.000 0.988 97 E CA 1.170 57.624 56.400 0.091 0.000 0.804 97 E CB -0.185 29.566 29.700 0.084 0.000 0.745 97 E HN 0.355 nan 8.360 nan 0.000 0.458 98 M N 0.686 120.284 119.600 -0.004 0.000 2.099 98 M HA -0.140 4.314 4.480 -0.042 0.000 0.262 98 M C 1.986 178.257 176.300 -0.048 0.000 1.067 98 M CA 1.549 56.820 55.300 -0.047 0.000 1.124 98 M CB -0.281 32.254 32.600 -0.107 0.000 1.353 98 M HN 0.165 nan 8.290 nan 0.000 0.410 99 L N -0.015 121.180 121.223 -0.046 0.000 2.083 99 L HA -0.232 4.083 4.340 -0.042 0.000 0.209 99 L C 2.318 179.192 176.870 0.007 0.000 1.083 99 L CA 1.212 56.032 54.840 -0.033 0.000 0.752 99 L CB -0.652 41.395 42.059 -0.020 0.000 0.899 99 L HN 0.294 nan 8.230 nan 0.000 0.433 100 K N -0.104 120.316 120.400 0.033 0.000 2.209 100 K HA -0.138 4.156 4.320 -0.042 0.000 0.204 100 K C 2.192 178.804 176.600 0.020 0.000 1.048 100 K CA 1.090 57.399 56.287 0.036 0.000 0.940 100 K CB -0.062 32.468 32.500 0.050 0.000 0.729 100 K HN 0.266 nan 8.250 nan 0.000 0.451 101 R N 0.154 120.659 120.500 0.008 0.000 2.161 101 R HA 0.077 4.392 4.340 -0.042 0.000 0.213 101 R C 1.094 177.390 176.300 -0.006 0.000 1.055 101 R CA 0.672 56.773 56.100 0.001 0.000 0.996 101 R CB 0.170 30.467 30.300 -0.006 0.000 0.901 101 R HN 0.166 nan 8.270 nan 0.000 0.456 102 N N -0.017 118.672 118.700 -0.018 0.000 2.204 102 N HA 0.162 4.877 4.740 -0.042 0.000 0.219 102 N C -0.730 174.766 175.510 -0.023 0.000 1.151 102 N CA 0.207 53.238 53.050 -0.032 0.000 0.867 102 N CB 1.163 39.608 38.487 -0.070 0.000 1.043 102 N HN 0.042 nan 8.380 nan 0.000 0.516 103 L N 1.010 122.234 121.223 0.003 0.000 2.385 103 L HA 0.521 4.836 4.340 -0.042 0.000 0.273 103 L C -0.586 176.316 176.870 0.054 0.000 0.990 103 L CA -0.894 53.962 54.840 0.026 0.000 0.821 103 L CB 2.678 44.749 42.059 0.020 0.000 1.279 103 L HN -0.330 nan 8.230 nan 0.000 0.412 104 V N 3.806 123.774 119.914 0.090 0.000 2.398 104 V HA 0.418 4.513 4.120 -0.042 0.000 0.286 104 V C 0.535 176.681 176.094 0.087 0.000 1.026 104 V CA -0.438 61.911 62.300 0.082 0.000 0.868 104 V CB 1.676 33.548 31.823 0.081 0.000 0.982 104 V HN 0.529 nan 8.190 nan 0.000 0.443 105 I N 0.000 120.607 120.570 0.061 0.000 2.984 105 I HA 0.000 4.145 4.170 -0.042 0.000 0.288 105 I CA 0.000 61.335 61.300 0.058 0.000 1.566 105 I CB 0.000 38.026 38.000 0.044 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494