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 2v76_1_B DATA FIRST_RESID 5 DATA SEQUENCE SQFWVTVQRT EAAERCGLHG SYVLRVEAER LTLLTVGAQS QILEPLLSWP DATA SEQUENCE YTLLRRYGRD KVMFSFEAGR RCPSGPGTFT FQTAQGNDIF QAVETAIHRQ DATA SEQUENCE KA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.385 174.600 -0.358 0.000 1.055 5 S CA 0.000 58.070 58.200 -0.217 0.000 1.107 5 S CB 0.000 63.130 63.200 -0.118 0.000 0.593 6 Q N 0.289 119.674 119.800 -0.692 0.000 2.353 6 Q HA 0.751 5.091 4.340 -0.001 0.000 0.268 6 Q C -1.949 173.512 176.000 -0.899 0.000 1.045 6 Q CA -0.477 54.983 55.803 -0.572 0.000 0.811 6 Q CB 2.022 30.519 28.738 -0.402 0.000 1.305 6 Q HN 0.412 nan 8.270 nan 0.000 0.447 7 F N 0.297 120.108 119.950 -0.233 0.000 2.561 7 F HA 0.386 4.913 4.527 -0.001 0.000 0.313 7 F C -0.958 174.738 175.800 -0.173 0.000 1.126 7 F CA -0.767 57.142 58.000 -0.150 0.000 0.918 7 F CB 1.202 40.137 39.000 -0.107 0.000 1.199 7 F HN 0.475 nan 8.300 nan 0.000 0.444 8 W N 3.888 125.282 121.300 0.157 0.000 2.266 8 W HA 0.579 5.238 4.660 -0.002 0.000 0.317 8 W C -0.308 176.301 176.519 0.152 0.000 1.310 8 W CA -0.450 56.967 57.345 0.120 0.000 1.207 8 W CB 1.208 30.715 29.460 0.078 0.000 1.199 8 W HN 0.377 nan 8.180 nan 0.000 0.544 9 V N 0.297 120.467 119.914 0.426 0.000 3.159 9 V HA 0.767 4.887 4.120 -0.001 0.000 0.308 9 V C -0.646 175.707 176.094 0.431 0.000 1.190 9 V CA -1.030 61.490 62.300 0.367 0.000 1.037 9 V CB 1.957 33.939 31.823 0.265 0.000 1.060 9 V HN 0.318 nan 8.190 nan 0.000 0.437 10 T N 1.748 116.555 114.554 0.421 0.000 2.809 10 T HA 0.538 4.887 4.350 -0.001 0.000 0.284 10 T C -0.480 174.479 174.700 0.432 0.000 0.992 10 T CA -0.254 62.076 62.100 0.382 0.000 0.957 10 T CB 1.484 70.492 68.868 0.233 0.000 0.942 10 T HN 0.977 nan 8.240 nan 0.000 0.439 11 V N 3.335 123.535 119.914 0.477 0.000 2.811 11 V HA 0.345 4.464 4.120 -0.001 0.000 0.302 11 V C 0.105 176.239 176.094 0.067 0.000 1.063 11 V CA 0.048 62.485 62.300 0.227 0.000 1.088 11 V CB 1.536 33.523 31.823 0.274 0.000 0.982 11 V HN 0.882 nan 8.190 nan 0.000 0.485 12 Q N 4.672 124.410 119.800 -0.103 0.000 2.226 12 Q HA 0.389 4.728 4.340 -0.001 0.000 0.256 12 Q C -0.194 175.737 176.000 -0.115 0.000 0.962 12 Q CA -0.333 55.420 55.803 -0.083 0.000 0.887 12 Q CB 1.026 29.695 28.738 -0.115 0.000 1.282 12 Q HN 0.738 nan 8.270 nan 0.000 0.449 13 R N 1.305 121.763 120.500 -0.070 0.000 2.316 13 R HA 0.382 4.721 4.340 -0.001 0.000 0.314 13 R C -0.801 175.420 176.300 -0.133 0.000 1.069 13 R CA 0.589 56.643 56.100 -0.077 0.000 0.959 13 R CB 0.071 30.350 30.300 -0.035 0.000 0.987 13 R HN 0.887 nan 8.270 nan 0.000 0.446 14 T N -1.140 113.306 114.554 -0.180 0.000 2.841 14 T HA 0.132 4.481 4.350 -0.001 0.000 0.296 14 T C 0.795 175.369 174.700 -0.210 0.000 1.166 14 T CA -0.974 60.991 62.100 -0.226 0.000 1.007 14 T CB 1.573 70.224 68.868 -0.361 0.000 1.253 14 T HN 0.650 nan 8.240 nan 0.000 0.511 15 E N 0.431 120.512 120.200 -0.198 0.000 2.058 15 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 15 E C 2.184 178.676 176.600 -0.179 0.000 0.997 15 E CA 1.486 57.797 56.400 -0.149 0.000 0.801 15 E CB -0.494 29.135 29.700 -0.119 0.000 0.746 15 E HN 0.741 nan 8.360 nan 0.000 0.450 16 A N 1.158 123.779 122.820 -0.331 0.000 1.898 16 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 16 A C 2.397 179.813 177.584 -0.280 0.000 1.181 16 A CA 1.727 53.533 52.037 -0.385 0.000 0.620 16 A CB -0.727 17.767 19.000 -0.842 0.000 0.819 16 A HN 0.427 nan 8.150 nan 0.000 0.442 17 A N -0.434 122.146 122.820 -0.400 0.000 1.902 17 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 17 A C 2.011 179.619 177.584 0.039 0.000 1.181 17 A CA 1.795 53.794 52.037 -0.063 0.000 0.623 17 A CB -0.536 18.388 19.000 -0.126 0.000 0.818 17 A HN 0.645 nan 8.150 nan 0.000 0.443 18 E N -0.513 119.676 120.200 -0.018 0.000 2.077 18 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 18 E C 2.272 178.902 176.600 0.051 0.000 0.989 18 E CA 1.199 57.615 56.400 0.027 0.000 0.800 18 E CB -0.122 29.575 29.700 -0.005 0.000 0.746 18 E HN 0.596 nan 8.360 nan 0.000 0.452 19 R N -0.260 120.261 120.500 0.035 0.000 2.096 19 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 19 R C 1.708 178.068 176.300 0.099 0.000 1.127 19 R CA 1.665 57.799 56.100 0.057 0.000 0.968 19 R CB -0.254 30.075 30.300 0.048 0.000 0.861 19 R HN 0.261 nan 8.270 nan 0.000 0.440 20 C N 0.296 119.684 119.300 0.147 0.000 2.626 20 C HA 0.329 4.788 4.460 -0.001 0.000 0.266 20 C C 1.246 176.338 174.990 0.170 0.000 1.317 20 C CA 0.290 59.415 59.018 0.179 0.000 1.716 20 C CB -0.570 27.340 27.740 0.283 0.000 1.819 20 C HN 0.820 nan 8.230 nan 0.000 0.578 21 G N 1.187 110.087 108.800 0.167 0.000 2.176 21 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.252 21 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.252 21 G C -0.066 175.019 174.900 0.308 0.000 1.024 21 G CA -0.134 45.090 45.100 0.207 0.000 0.755 21 G HN 0.572 nan 8.290 nan 0.000 0.507 22 L N 0.669 122.051 121.223 0.265 0.000 2.349 22 L HA 0.676 5.015 4.340 -0.001 0.000 0.275 22 L C 0.691 177.791 176.870 0.383 0.000 1.115 22 L CA -0.557 54.465 54.840 0.302 0.000 0.820 22 L CB 0.738 42.914 42.059 0.195 0.000 1.135 22 L HN 0.599 nan 8.230 nan 0.000 0.445 23 H N 0.741 120.075 119.070 0.439 0.000 3.085 23 H HA 0.709 5.264 4.556 -0.002 0.000 0.356 23 H C -0.073 175.401 175.328 0.243 0.000 1.178 23 H CA -0.302 55.913 56.048 0.278 0.000 1.214 23 H CB 1.212 31.073 29.762 0.165 0.000 1.881 23 H HN 0.790 nan 8.280 nan 0.000 0.538 24 G N 0.836 109.754 108.800 0.197 0.000 2.525 24 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.248 24 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.248 24 G C -0.665 174.215 174.900 -0.032 0.000 1.238 24 G CA -0.247 44.888 45.100 0.059 0.000 0.926 24 G HN 0.927 nan 8.290 nan 0.000 0.574 25 S N -0.186 115.399 115.700 -0.192 0.000 2.565 25 S HA 0.812 5.281 4.470 -0.001 0.000 0.290 25 S C -0.991 173.415 174.600 -0.323 0.000 1.150 25 S CA -0.179 57.988 58.200 -0.056 0.000 1.058 25 S CB 1.348 64.584 63.200 0.060 0.000 1.032 25 S HN 0.595 nan 8.310 nan 0.000 0.510 26 Y N -0.337 120.172 120.300 0.349 0.000 2.644 26 Y HA 0.492 5.041 4.550 -0.002 0.000 0.338 26 Y C -0.436 175.467 175.900 0.004 0.000 1.119 26 Y CA -1.045 57.172 58.100 0.194 0.000 1.060 26 Y CB 1.051 39.585 38.460 0.123 0.000 1.294 26 Y HN 0.315 nan 8.280 nan 0.000 0.472 27 V N 2.864 122.700 119.914 -0.129 0.000 2.427 27 V HA 0.335 4.454 4.120 -0.001 0.000 0.286 27 V C -0.850 175.141 176.094 -0.172 0.000 1.034 27 V CA -0.641 61.413 62.300 -0.409 0.000 0.893 27 V CB 1.437 32.838 31.823 -0.704 0.000 0.982 27 V HN 0.469 nan 8.190 nan 0.000 0.452 28 L N 6.121 127.255 121.223 -0.149 0.000 2.272 28 L HA 0.555 4.894 4.340 -0.001 0.000 0.289 28 L C -0.022 176.818 176.870 -0.049 0.000 1.032 28 L CA 0.020 54.790 54.840 -0.117 0.000 0.810 28 L CB 1.045 42.996 42.059 -0.181 0.000 1.205 28 L HN 0.662 nan 8.230 nan 0.000 0.422 29 R N 3.906 124.367 120.500 -0.065 0.000 2.343 29 R HA 0.624 4.963 4.340 -0.001 0.000 0.320 29 R C -1.535 174.747 176.300 -0.030 0.000 0.956 29 R CA -0.655 55.404 56.100 -0.068 0.000 0.836 29 R CB 1.334 31.572 30.300 -0.104 0.000 1.151 29 R HN 0.500 nan 8.270 nan 0.000 0.450 30 V N 5.130 125.053 119.914 0.015 0.000 2.368 30 V HA 0.206 4.325 4.120 -0.001 0.000 0.266 30 V C 0.101 176.218 176.094 0.038 0.000 1.045 30 V CA -0.188 62.144 62.300 0.053 0.000 0.899 30 V CB 0.986 32.859 31.823 0.084 0.000 1.006 30 V HN 0.850 nan 8.190 nan 0.000 0.470 31 E N 2.993 123.208 120.200 0.025 0.000 2.405 31 E HA 0.627 4.976 4.350 -0.001 0.000 0.249 31 E C 1.168 177.816 176.600 0.079 0.000 1.028 31 E CA -0.385 56.011 56.400 -0.007 0.000 0.897 31 E CB 1.279 30.927 29.700 -0.086 0.000 1.262 31 E HN 0.527 nan 8.360 nan 0.000 0.442 32 A N 0.474 123.318 122.820 0.041 0.000 1.969 32 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 32 A C 1.333 179.022 177.584 0.175 0.000 1.169 32 A CA 1.488 53.580 52.037 0.092 0.000 0.635 32 A CB -0.182 18.837 19.000 0.033 0.000 0.810 32 A HN 0.572 nan 8.150 nan 0.000 0.445 33 E N -1.504 118.700 120.200 0.007 0.000 2.641 33 E HA 0.126 4.475 4.350 -0.001 0.000 0.224 33 E C 0.039 176.279 176.600 -0.600 0.000 0.951 33 E CA -0.088 56.261 56.400 -0.086 0.000 1.102 33 E CB 0.538 30.198 29.700 -0.066 0.000 1.091 33 E HN 0.789 nan 8.360 nan 0.000 0.507 34 R N -0.125 119.826 120.500 -0.914 0.000 2.716 34 R HA 0.481 4.820 4.340 -0.001 0.000 0.271 34 R C -1.593 174.237 176.300 -0.784 0.000 1.028 34 R CA -0.919 54.589 56.100 -0.986 0.000 0.883 34 R CB 0.861 30.899 30.300 -0.436 0.000 1.250 34 R HN -0.158 nan 8.270 nan 0.000 0.465 35 L N 0.820 121.749 121.223 -0.490 0.000 2.325 35 L HA 0.561 4.900 4.340 -0.001 0.000 0.279 35 L C -0.661 176.202 176.870 -0.012 0.000 1.054 35 L CA 0.231 54.976 54.840 -0.159 0.000 0.804 35 L CB 2.027 43.983 42.059 -0.171 0.000 1.200 35 L HN 0.820 nan 8.230 nan 0.000 0.436 36 T N 4.354 118.899 114.554 -0.015 0.000 2.861 36 T HA 0.523 4.873 4.350 -0.001 0.000 0.287 36 T C -1.123 173.588 174.700 0.019 0.000 1.003 36 T CA -0.401 61.679 62.100 -0.034 0.000 0.977 36 T CB 1.540 70.344 68.868 -0.107 0.000 0.996 36 T HN 0.361 nan 8.240 nan 0.000 0.448 37 L N 4.154 125.395 121.223 0.031 0.000 2.282 37 L HA 0.723 5.063 4.340 -0.001 0.000 0.288 37 L C -1.593 175.267 176.870 -0.017 0.000 1.033 37 L CA -0.408 54.445 54.840 0.023 0.000 0.807 37 L CB 0.602 42.718 42.059 0.096 0.000 1.209 37 L HN 0.525 nan 8.230 nan 0.000 0.423 38 L N 3.970 125.210 121.223 0.028 0.000 2.354 38 L HA 0.752 5.092 4.340 -0.001 0.000 0.269 38 L C 0.065 177.059 176.870 0.207 0.000 1.005 38 L CA -0.238 54.632 54.840 0.051 0.000 0.819 38 L CB 2.184 44.216 42.059 -0.045 0.000 1.311 38 L HN 0.559 nan 8.230 nan 0.000 0.423 39 T N 0.443 115.118 114.554 0.201 0.000 2.916 39 T HA 0.668 5.018 4.350 -0.001 0.000 0.292 39 T C -0.922 173.850 174.700 0.119 0.000 1.064 39 T CA -0.501 61.723 62.100 0.207 0.000 1.011 39 T CB 1.541 70.566 68.868 0.262 0.000 1.152 39 T HN 0.240 nan 8.240 nan 0.000 0.510 40 V N 2.792 122.774 119.914 0.114 0.000 2.555 40 V HA 0.503 4.623 4.120 -0.001 0.000 0.286 40 V C 1.264 177.402 176.094 0.073 0.000 1.044 40 V CA -0.270 62.089 62.300 0.099 0.000 1.026 40 V CB 0.736 32.629 31.823 0.116 0.000 0.981 40 V HN 0.984 nan 8.190 nan 0.000 0.480 41 G N 2.652 111.488 108.800 0.060 0.000 2.400 41 G HA2 0.514 4.473 3.960 -0.001 0.000 0.301 41 G HA3 0.514 4.473 3.960 -0.001 0.000 0.301 41 G C 0.745 175.671 174.900 0.043 0.000 1.154 41 G CA 0.116 45.247 45.100 0.050 0.000 0.852 41 G HN 0.957 nan 8.290 nan 0.000 0.511 42 A N 1.293 124.138 122.820 0.042 0.000 1.821 42 A HA -0.088 4.231 4.320 -0.001 0.000 0.215 42 A C 2.159 179.759 177.584 0.028 0.000 1.214 42 A CA 1.944 54.003 52.037 0.036 0.000 0.608 42 A CB -1.002 18.020 19.000 0.036 0.000 0.862 42 A HN 0.672 nan 8.150 nan 0.000 0.448 43 Q N -0.100 119.715 119.800 0.024 0.000 2.173 43 Q HA -0.217 4.122 4.340 -0.001 0.000 0.208 43 Q C 2.215 178.226 176.000 0.018 0.000 0.989 43 Q CA 2.434 58.248 55.803 0.019 0.000 0.872 43 Q CB -0.155 28.593 28.738 0.016 0.000 0.909 43 Q HN 0.819 nan 8.270 nan 0.000 0.420 44 S N -1.364 114.348 115.700 0.021 0.000 2.456 44 S HA -0.040 4.429 4.470 -0.001 0.000 0.224 44 S C 0.631 175.245 174.600 0.024 0.000 1.035 44 S CA 0.394 58.606 58.200 0.020 0.000 0.940 44 S CB 0.343 63.554 63.200 0.019 0.000 0.799 44 S HN 0.410 nan 8.310 nan 0.000 0.508 45 Q N 0.642 120.460 119.800 0.031 0.000 2.480 45 Q HA -0.186 4.153 4.340 -0.001 0.000 0.265 45 Q C -0.023 176.004 176.000 0.046 0.000 1.072 45 Q CA 1.351 57.177 55.803 0.037 0.000 1.018 45 Q CB -2.642 26.114 28.738 0.030 0.000 1.433 45 Q HN 0.960 nan 8.270 nan 0.000 0.513 46 I N -4.013 116.582 120.570 0.043 0.000 3.002 46 I HA 0.553 4.722 4.170 -0.001 0.000 0.310 46 I C 0.190 176.333 176.117 0.043 0.000 1.087 46 I CA -1.628 59.697 61.300 0.042 0.000 1.017 46 I CB 1.381 39.395 38.000 0.023 0.000 1.226 46 I HN -0.059 nan 8.210 nan 0.000 0.443 47 L N 2.597 123.839 121.223 0.033 0.000 2.490 47 L HA 0.229 4.568 4.340 -0.001 0.000 0.274 47 L C -0.103 176.770 176.870 0.005 0.000 1.201 47 L CA 0.553 55.402 54.840 0.015 0.000 0.869 47 L CB -0.013 42.022 42.059 -0.040 0.000 1.123 47 L HN 0.656 nan 8.230 nan 0.000 0.484 48 E N 4.689 124.899 120.200 0.018 0.000 2.256 48 E HA 0.357 4.707 4.350 -0.001 0.000 0.268 48 E C -2.457 174.144 176.600 0.002 0.000 0.877 48 E CA -2.038 54.367 56.400 0.008 0.000 0.757 48 E CB 2.138 31.851 29.700 0.021 0.000 1.183 48 E HN 0.329 nan 8.360 nan 0.000 0.418 49 P HA 0.064 nan 4.420 nan 0.000 0.271 49 P C -0.065 177.203 177.300 -0.053 0.000 1.216 49 P CA 0.039 63.108 63.100 -0.053 0.000 0.771 49 P CB 1.396 33.047 31.700 -0.081 0.000 0.864 50 L N 1.781 122.961 121.223 -0.072 0.000 2.515 50 L HA 0.318 4.658 4.340 -0.001 0.000 0.202 50 L C 0.717 177.478 176.870 -0.181 0.000 1.056 50 L CA 0.510 55.304 54.840 -0.076 0.000 0.847 50 L CB 0.204 42.245 42.059 -0.030 0.000 1.131 50 L HN 0.299 nan 8.230 nan 0.000 0.484 51 L N -1.109 119.932 121.223 -0.303 0.000 2.434 51 L HA 0.458 4.797 4.340 -0.001 0.000 0.260 51 L C -1.105 175.308 176.870 -0.762 0.000 0.983 51 L CA -0.302 54.171 54.840 -0.612 0.000 0.820 51 L CB 2.422 43.944 42.059 -0.893 0.000 1.361 51 L HN -0.123 nan 8.230 nan 0.000 0.410 52 S N 0.364 115.543 115.700 -0.868 0.000 2.549 52 S HA 0.637 5.106 4.470 -0.001 0.000 0.280 52 S C -1.836 172.309 174.600 -0.758 0.000 1.109 52 S CA -0.685 57.117 58.200 -0.664 0.000 0.905 52 S CB 1.925 64.920 63.200 -0.342 0.000 1.081 52 S HN 0.436 nan 8.310 nan 0.000 0.477 53 W N 2.260 123.409 121.300 -0.251 0.000 2.499 53 W HA 0.325 4.984 4.660 -0.001 0.000 0.320 53 W C -3.066 173.261 176.519 -0.320 0.000 1.010 53 W CA -2.285 54.918 57.345 -0.237 0.000 1.267 53 W CB 1.210 30.508 29.460 -0.270 0.000 1.316 53 W HN 0.360 nan 8.180 nan 0.000 0.431 54 P HA -0.070 nan 4.420 nan 0.000 0.265 54 P C 0.601 177.853 177.300 -0.081 0.000 1.193 54 P CA 0.379 63.386 63.100 -0.155 0.000 0.765 54 P CB 0.655 32.317 31.700 -0.064 0.000 0.823 55 Y N 1.053 121.341 120.300 -0.021 0.000 2.256 55 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 55 Y C 2.470 178.380 175.900 0.017 0.000 1.155 55 Y CA 2.020 60.099 58.100 -0.035 0.000 1.203 55 Y CB -1.974 36.449 38.460 -0.062 0.000 0.980 55 Y HN 0.367 nan 8.280 nan 0.000 0.530 56 T N -2.688 111.963 114.554 0.161 0.000 3.007 56 T HA -0.070 4.279 4.350 -0.001 0.000 0.270 56 T C 1.401 176.167 174.700 0.111 0.000 1.107 56 T CA 0.921 63.092 62.100 0.118 0.000 1.118 56 T CB -0.502 68.412 68.868 0.077 0.000 0.889 56 T HN 0.357 nan 8.240 nan 0.000 0.506 57 L N 0.255 121.550 121.223 0.119 0.000 2.728 57 L HA 0.444 4.783 4.340 -0.001 0.000 0.238 57 L C 0.229 177.207 176.870 0.180 0.000 1.143 57 L CA -0.283 54.637 54.840 0.134 0.000 0.937 57 L CB 0.075 42.208 42.059 0.124 0.000 1.225 57 L HN 0.212 nan 8.230 nan 0.000 0.507 58 L N 0.191 121.527 121.223 0.187 0.000 2.331 58 L HA 0.212 4.551 4.340 -0.001 0.000 0.278 58 L C 1.332 178.325 176.870 0.205 0.000 1.106 58 L CA -0.107 54.864 54.840 0.218 0.000 0.824 58 L CB 1.342 43.534 42.059 0.222 0.000 1.142 58 L HN 0.177 nan 8.230 nan 0.000 0.443 59 R N 2.408 123.026 120.500 0.196 0.000 2.093 59 R HA 0.037 4.376 4.340 -0.001 0.000 0.224 59 R C 0.075 176.455 176.300 0.132 0.000 1.101 59 R CA 0.854 57.039 56.100 0.143 0.000 0.979 59 R CB 0.120 30.490 30.300 0.116 0.000 0.877 59 R HN 0.643 nan 8.270 nan 0.000 0.441 60 R N -1.238 119.370 120.500 0.179 0.000 2.765 60 R HA 0.225 4.564 4.340 -0.001 0.000 0.277 60 R C -1.825 174.615 176.300 0.233 0.000 1.028 60 R CA -1.053 55.114 56.100 0.111 0.000 0.860 60 R CB 0.782 31.097 30.300 0.025 0.000 1.270 60 R HN 0.013 nan 8.270 nan 0.000 0.484 61 Y N -1.629 118.729 120.300 0.098 0.000 2.638 61 Y HA 0.898 5.447 4.550 -0.002 0.000 0.335 61 Y C -0.626 175.345 175.900 0.117 0.000 1.155 61 Y CA -0.573 57.561 58.100 0.056 0.000 1.046 61 Y CB 1.645 40.163 38.460 0.097 0.000 1.303 61 Y HN 1.112 nan 8.280 nan 0.000 0.460 62 G N 0.904 109.744 108.800 0.066 0.000 2.495 62 G HA2 0.668 4.627 3.960 -0.001 0.000 0.294 62 G HA3 0.668 4.627 3.960 -0.001 0.000 0.294 62 G C -2.168 172.705 174.900 -0.045 0.000 1.397 62 G CA -1.103 44.013 45.100 0.026 0.000 0.790 62 G HN 1.043 nan 8.290 nan 0.000 0.486 63 R N -0.297 120.161 120.500 -0.070 0.000 2.712 63 R HA 0.718 5.057 4.340 -0.001 0.000 0.272 63 R C -1.896 174.379 176.300 -0.041 0.000 1.032 63 R CA -0.513 55.611 56.100 0.041 0.000 0.874 63 R CB 1.053 31.503 30.300 0.250 0.000 1.256 63 R HN 0.809 nan 8.270 nan 0.000 0.468 64 D N -0.351 120.055 120.400 0.011 0.000 2.837 64 D HA 0.328 4.967 4.640 -0.001 0.000 0.294 64 D C -0.014 176.299 176.300 0.022 0.000 1.158 64 D CA -0.792 53.201 54.000 -0.011 0.000 1.073 64 D CB 0.685 41.473 40.800 -0.020 0.000 1.419 64 D HN 0.532 nan 8.370 nan 0.000 0.584 65 K N -0.836 119.573 120.400 0.014 0.000 2.504 65 K HA 0.075 4.394 4.320 -0.001 0.000 0.195 65 K C 1.293 177.920 176.600 0.045 0.000 1.036 65 K CA 1.069 57.372 56.287 0.028 0.000 0.984 65 K CB 0.029 32.539 32.500 0.017 0.000 0.788 65 K HN 0.368 nan 8.250 nan 0.000 0.488 66 V N -2.445 117.499 119.914 0.050 0.000 3.451 66 V HA 0.267 4.386 4.120 -0.001 0.000 0.288 66 V C -0.238 175.912 176.094 0.093 0.000 1.502 66 V CA -0.470 61.869 62.300 0.064 0.000 1.026 66 V CB -0.028 31.822 31.823 0.046 0.000 0.840 66 V HN 0.154 nan 8.190 nan 0.000 0.437 67 M N -0.678 118.986 119.600 0.107 0.000 2.644 67 M HA 0.799 5.278 4.480 -0.001 0.000 0.273 67 M C -1.554 174.888 176.300 0.236 0.000 1.253 67 M CA -0.770 54.623 55.300 0.155 0.000 0.852 67 M CB 1.834 34.488 32.600 0.089 0.000 1.708 67 M HN 0.030 nan 8.290 nan 0.000 0.471 68 F N 0.404 120.445 119.950 0.152 0.000 2.532 68 F HA 0.884 5.411 4.527 -0.002 0.000 0.321 68 F C -1.021 174.924 175.800 0.242 0.000 1.089 68 F CA -0.292 57.823 58.000 0.191 0.000 0.926 68 F CB 2.061 41.175 39.000 0.190 0.000 1.168 68 F HN 0.920 nan 8.300 nan 0.000 0.459 69 S N 5.413 120.735 115.700 -0.630 0.000 2.540 69 S HA 0.828 5.297 4.470 -0.001 0.000 0.275 69 S C -1.502 172.867 174.600 -0.385 0.000 1.123 69 S CA -0.435 57.534 58.200 -0.385 0.000 0.907 69 S CB 0.829 63.884 63.200 -0.242 0.000 1.081 69 S HN 0.673 nan 8.310 nan 0.000 0.476 70 F N 0.941 120.762 119.950 -0.216 0.000 2.643 70 F HA 0.779 5.306 4.527 -0.001 0.000 0.314 70 F C -0.792 175.001 175.800 -0.013 0.000 1.096 70 F CA -0.944 56.998 58.000 -0.097 0.000 0.953 70 F CB 1.288 40.253 39.000 -0.059 0.000 1.345 70 F HN 0.526 nan 8.300 nan 0.000 0.468 71 E N 1.435 121.792 120.200 0.261 0.000 2.176 71 E HA 0.685 5.034 4.350 -0.001 0.000 0.267 71 E C -1.275 175.519 176.600 0.323 0.000 0.893 71 E CA -1.122 55.387 56.400 0.181 0.000 0.761 71 E CB 1.825 31.580 29.700 0.092 0.000 1.133 71 E HN 1.010 nan 8.360 nan 0.000 0.409 72 A N 3.225 126.270 122.820 0.375 0.000 2.309 72 A HA 0.640 4.960 4.320 -0.001 0.000 0.298 72 A C 0.424 178.188 177.584 0.301 0.000 1.165 72 A CA 0.051 52.348 52.037 0.433 0.000 0.821 72 A CB 1.112 20.516 19.000 0.673 0.000 1.102 72 A HN 0.687 nan 8.150 nan 0.000 0.500 73 G N 0.305 109.260 108.800 0.258 0.000 2.616 73 G HA2 0.379 4.338 3.960 -0.001 0.000 0.268 73 G HA3 0.379 4.338 3.960 -0.001 0.000 0.268 73 G C 0.647 175.653 174.900 0.176 0.000 1.213 73 G CA -0.608 44.601 45.100 0.182 0.000 0.926 73 G HN 0.812 nan 8.290 nan 0.000 0.523 74 R N -0.697 119.877 120.500 0.124 0.000 2.152 74 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 74 R C 2.300 178.659 176.300 0.098 0.000 1.117 74 R CA 1.032 57.195 56.100 0.105 0.000 0.981 74 R CB -0.048 30.296 30.300 0.074 0.000 0.870 74 R HN 0.409 nan 8.270 nan 0.000 0.451 75 R N -0.337 120.218 120.500 0.093 0.000 2.310 75 R HA 0.142 4.481 4.340 -0.001 0.000 0.202 75 R C 0.171 176.510 176.300 0.064 0.000 0.933 75 R CA -0.198 55.942 56.100 0.067 0.000 1.054 75 R CB 0.128 30.460 30.300 0.053 0.000 0.985 75 R HN 0.091 nan 8.270 nan 0.000 0.489 76 C N 1.620 120.987 119.300 0.111 0.000 2.652 76 C HA 0.125 4.584 4.460 -0.001 0.000 0.412 76 C C -0.799 174.205 174.990 0.022 0.000 1.294 76 C CA -1.367 57.703 59.018 0.087 0.000 2.127 76 C CB 1.342 29.240 27.740 0.264 0.000 2.691 76 C HN 0.232 nan 8.230 nan 0.000 0.615 77 P HA -0.102 nan 4.420 nan 0.000 0.220 77 P C 1.491 178.766 177.300 -0.041 0.000 1.148 77 P CA 1.431 64.481 63.100 -0.085 0.000 0.803 77 P CB -0.077 31.527 31.700 -0.161 0.000 0.782 78 S N -1.574 114.101 115.700 -0.041 0.000 2.474 78 S HA 0.154 4.623 4.470 -0.001 0.000 0.235 78 S C 1.260 176.017 174.600 0.262 0.000 0.997 78 S CA 0.457 58.751 58.200 0.156 0.000 0.949 78 S CB -1.483 61.945 63.200 0.380 0.000 0.766 78 S HN 0.400 nan 8.310 nan 0.000 0.517 79 G N 1.653 110.577 108.800 0.208 0.000 2.829 79 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.628 79 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.628 79 G C -3.142 171.931 174.900 0.287 0.000 1.412 79 G CA -0.520 44.699 45.100 0.199 0.000 0.864 79 G HN 0.448 nan 8.290 nan 0.000 0.544 80 P HA 0.628 nan 4.420 nan 0.000 0.279 80 P C 0.647 178.029 177.300 0.138 0.000 1.252 80 P CA 1.037 64.255 63.100 0.198 0.000 0.811 80 P CB 1.538 33.311 31.700 0.121 0.000 1.035 81 G N -0.220 108.643 108.800 0.106 0.000 2.359 81 G HA2 0.098 4.058 3.960 -0.001 0.000 0.303 81 G HA3 0.098 4.058 3.960 -0.001 0.000 0.303 81 G C -1.333 173.460 174.900 -0.177 0.000 1.293 81 G CA -0.745 44.309 45.100 -0.076 0.000 0.964 81 G HN 0.529 nan 8.290 nan 0.000 0.531 82 T N 0.626 114.962 114.554 -0.364 0.000 2.845 82 T HA 0.643 4.992 4.350 -0.001 0.000 0.288 82 T C -0.828 173.380 174.700 -0.819 0.000 0.980 82 T CA 0.304 62.153 62.100 -0.419 0.000 1.071 82 T CB 0.667 69.353 68.868 -0.304 0.000 0.941 82 T HN 0.411 nan 8.240 nan 0.000 0.487 83 F N 1.475 120.994 119.950 -0.719 0.000 2.493 83 F HA 0.512 5.039 4.527 -0.001 0.000 0.329 83 F C 0.636 175.877 175.800 -0.931 0.000 1.126 83 F CA -0.715 56.734 58.000 -0.919 0.000 0.937 83 F CB 2.219 40.463 39.000 -1.259 0.000 1.146 83 F HN 0.388 nan 8.300 nan 0.000 0.442 84 T N 3.831 117.921 114.554 -0.773 0.000 2.916 84 T HA 0.633 4.982 4.350 -0.001 0.000 0.298 84 T C -1.337 172.960 174.700 -0.671 0.000 1.031 84 T CA -0.653 61.136 62.100 -0.519 0.000 0.993 84 T CB 0.972 69.655 68.868 -0.308 0.000 1.045 84 T HN 0.194 nan 8.240 nan 0.000 0.454 85 F N 1.892 121.892 119.950 0.083 0.000 2.547 85 F HA 0.413 4.939 4.527 -0.001 0.000 0.316 85 F C 0.286 176.179 175.800 0.155 0.000 1.121 85 F CA -1.225 56.870 58.000 0.159 0.000 0.911 85 F CB 1.765 40.907 39.000 0.236 0.000 1.179 85 F HN 0.222 nan 8.300 nan 0.000 0.443 86 Q N 1.929 121.906 119.800 0.295 0.000 2.304 86 Q HA 0.449 4.788 4.340 -0.001 0.000 0.260 86 Q C -0.056 176.090 176.000 0.242 0.000 0.965 86 Q CA 0.089 56.022 55.803 0.216 0.000 0.898 86 Q CB 1.624 30.456 28.738 0.156 0.000 1.196 86 Q HN 0.769 nan 8.270 nan 0.000 0.402 87 T N -1.068 113.603 114.554 0.195 0.000 3.128 87 T HA 0.426 4.775 4.350 -0.001 0.000 0.363 87 T C -0.640 174.139 174.700 0.131 0.000 1.610 87 T CA 0.061 62.267 62.100 0.176 0.000 1.126 87 T CB 0.800 69.778 68.868 0.183 0.000 1.416 87 T HN 0.469 nan 8.240 nan 0.000 0.480 88 A N 2.727 125.617 122.820 0.115 0.000 2.251 88 A HA 0.263 4.582 4.320 -0.001 0.000 0.209 88 A C 1.293 178.925 177.584 0.080 0.000 1.187 88 A CA 0.383 52.474 52.037 0.090 0.000 0.823 88 A CB -0.137 18.912 19.000 0.082 0.000 0.846 88 A HN 0.782 nan 8.150 nan 0.000 0.486 89 Q N -0.742 119.103 119.800 0.075 0.000 2.175 89 Q HA 0.158 4.497 4.340 -0.001 0.000 0.225 89 Q C 1.596 177.543 176.000 -0.089 0.000 0.837 89 Q CA 0.148 55.964 55.803 0.023 0.000 1.032 89 Q CB 0.544 29.333 28.738 0.086 0.000 1.137 89 Q HN 0.597 nan 8.270 nan 0.000 0.483 90 G N 1.668 110.476 108.800 0.012 0.000 2.440 90 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.218 90 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.218 90 G C 1.284 176.233 174.900 0.083 0.000 1.154 90 G CA 1.122 46.277 45.100 0.092 0.000 0.767 90 G HN 0.324 nan 8.290 nan 0.000 0.552 91 N N 0.690 119.423 118.700 0.055 0.000 2.188 91 N HA -0.067 4.672 4.740 -0.001 0.000 0.184 91 N C 1.691 177.243 175.510 0.070 0.000 1.018 91 N CA 1.391 54.494 53.050 0.088 0.000 0.858 91 N CB -0.152 38.366 38.487 0.052 0.000 0.989 91 N HN 0.151 nan 8.380 nan 0.000 0.426 92 D N 0.148 120.528 120.400 -0.034 0.000 2.097 92 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 92 D C 1.963 178.084 176.300 -0.298 0.000 0.989 92 D CA 0.872 54.828 54.000 -0.073 0.000 0.827 92 D CB -0.269 40.543 40.800 0.020 0.000 0.966 92 D HN 0.394 nan 8.370 nan 0.000 0.456 93 I N 0.125 120.276 120.570 -0.699 0.000 2.179 93 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 93 I C 2.281 178.090 176.117 -0.514 0.000 1.088 93 I CA 0.788 61.496 61.300 -0.986 0.000 1.357 93 I CB -0.289 36.873 38.000 -1.396 0.000 1.051 93 I HN -0.093 nan 8.210 nan 0.000 0.409 94 F N 1.708 121.488 119.950 -0.284 0.000 2.095 94 F HA -0.281 4.246 4.527 -0.001 0.000 0.298 94 F C 2.712 178.546 175.800 0.058 0.000 1.104 94 F CA 1.726 59.805 58.000 0.133 0.000 1.232 94 F CB -0.255 38.916 39.000 0.285 0.000 0.987 94 F HN 0.045 nan 8.300 nan 0.000 0.475 95 Q N 0.414 120.287 119.800 0.122 0.000 2.119 95 Q HA -0.133 4.206 4.340 -0.001 0.000 0.201 95 Q C 2.529 178.474 176.000 -0.092 0.000 0.972 95 Q CA 1.417 57.231 55.803 0.018 0.000 0.847 95 Q CB -1.039 27.755 28.738 0.094 0.000 0.903 95 Q HN 0.559 nan 8.270 nan 0.000 0.433 96 A N 0.422 123.187 122.820 -0.092 0.000 1.902 96 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 96 A C 2.457 179.932 177.584 -0.182 0.000 1.181 96 A CA 1.539 53.531 52.037 -0.076 0.000 0.623 96 A CB -0.666 18.354 19.000 0.033 0.000 0.818 96 A HN 0.203 nan 8.150 nan 0.000 0.443 97 V N -0.179 119.550 119.914 -0.308 0.000 2.307 97 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 97 V C 2.511 178.281 176.094 -0.541 0.000 1.045 97 V CA 2.301 64.294 62.300 -0.513 0.000 1.024 97 V CB -0.692 30.724 31.823 -0.679 0.000 0.651 97 V HN 0.761 nan 8.190 nan 0.000 0.449 98 E N -0.120 119.824 120.200 -0.426 0.000 2.085 98 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 98 E C 2.224 178.718 176.600 -0.178 0.000 0.994 98 E CA 1.952 58.183 56.400 -0.282 0.000 0.801 98 E CB -0.131 29.372 29.700 -0.328 0.000 0.743 98 E HN 0.617 nan 8.360 nan 0.000 0.453 99 T N 0.364 114.823 114.554 -0.159 0.000 2.746 99 T HA -0.141 4.208 4.350 -0.001 0.000 0.267 99 T C 1.818 176.474 174.700 -0.072 0.000 1.039 99 T CA 1.242 63.290 62.100 -0.086 0.000 1.142 99 T CB -0.301 68.526 68.868 -0.069 0.000 0.866 99 T HN 0.337 nan 8.240 nan 0.000 0.444 100 A N 1.127 123.851 122.820 -0.160 0.000 1.877 100 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 100 A C 2.291 179.760 177.584 -0.191 0.000 1.186 100 A CA 1.235 53.181 52.037 -0.150 0.000 0.620 100 A CB -0.764 18.138 19.000 -0.164 0.000 0.822 100 A HN 0.520 nan 8.150 nan 0.000 0.443 101 I N -1.412 118.938 120.570 -0.367 0.000 2.252 101 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 101 I C 2.585 178.656 176.117 -0.077 0.000 1.102 101 I CA 1.496 62.636 61.300 -0.266 0.000 1.385 101 I CB -0.544 37.263 38.000 -0.320 0.000 1.064 101 I HN 0.531 nan 8.210 nan 0.000 0.414 102 H N 2.097 121.095 119.070 -0.120 0.000 2.319 102 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 102 H C 2.369 177.670 175.328 -0.044 0.000 1.092 102 H CA 1.796 57.806 56.048 -0.064 0.000 1.302 102 H CB 0.116 29.844 29.762 -0.058 0.000 1.373 102 H HN 0.259 nan 8.280 nan 0.000 0.497 103 R N 0.165 120.687 120.500 0.037 0.000 2.092 103 R HA -0.127 4.212 4.340 -0.001 0.000 0.231 103 R C 2.661 178.940 176.300 -0.035 0.000 1.119 103 R CA 1.373 57.476 56.100 0.005 0.000 0.970 103 R CB -0.190 30.134 30.300 0.039 0.000 0.864 103 R HN 0.495 nan 8.270 nan 0.000 0.440 104 Q N 1.225 121.010 119.800 -0.025 0.000 2.079 104 Q HA -0.145 4.194 4.340 -0.001 0.000 0.200 104 Q C 1.562 177.543 176.000 -0.033 0.000 0.974 104 Q CA 1.426 57.227 55.803 -0.004 0.000 0.840 104 Q CB 0.193 28.957 28.738 0.044 0.000 0.898 104 Q HN 0.203 nan 8.270 nan 0.000 0.430 105 K N 0.300 120.657 120.400 -0.071 0.000 2.209 105 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 105 K C 0.939 177.477 176.600 -0.103 0.000 1.048 105 K CA 0.462 56.697 56.287 -0.085 0.000 0.940 105 K CB -0.090 32.342 32.500 -0.113 0.000 0.729 105 K HN 0.222 nan 8.250 nan 0.000 0.451 106 A N 0.000 122.738 122.820 -0.137 0.000 2.254 106 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 106 A CA 0.000 51.970 52.037 -0.112 0.000 0.836 106 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486