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 2iyn_1_C DATA FIRST_RESID 3 DATA SEQUENCE RRILVVEDEA PIREMVCFVL EQNGFQPVEA EDYDSAVNQL NEPWPDLILL DATA SEQUENCE DWMLPGGSGI QFIKHLKRES MTRDIPVVML TAXXXXXXXX XXXXTGADDY DATA SEQUENCE ITKPFSPKEL VARIKAVMRR 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.413 176.300 0.189 0.000 0.893 3 R CA 0.000 56.161 56.100 0.102 0.000 0.921 3 R CB 0.000 30.300 30.300 0.001 0.000 0.687 4 R N 1.960 122.551 120.500 0.151 0.000 2.229 4 R HA 0.420 5.502 4.340 1.236 0.000 0.332 4 R C -0.628 175.743 176.300 0.118 0.000 0.989 4 R CA -0.296 55.879 56.100 0.124 0.000 0.842 4 R CB 0.641 30.997 30.300 0.093 0.000 1.119 4 R HN -0.097 nan 8.270 nan 0.000 0.456 5 I N 6.224 126.851 120.570 0.096 0.000 2.389 5 I HA 0.201 5.113 4.170 1.236 0.000 0.288 5 I C -0.576 175.561 176.117 0.034 0.000 0.999 5 I CA -1.087 60.236 61.300 0.039 0.000 1.129 5 I CB 1.350 39.323 38.000 -0.045 0.000 1.288 5 I HN 0.530 nan 8.210 nan 0.000 0.444 6 L N 8.546 129.794 121.223 0.042 0.000 2.278 6 L HA 0.402 5.484 4.340 1.236 0.000 0.287 6 L C -0.474 176.405 176.870 0.015 0.000 1.072 6 L CA -0.032 54.831 54.840 0.038 0.000 0.819 6 L CB 1.116 43.219 42.059 0.073 0.000 1.176 6 L HN 0.311 nan 8.230 nan 0.000 0.435 7 V N 6.501 126.417 119.914 0.002 0.000 2.311 7 V HA 0.356 5.218 4.120 1.236 0.000 0.275 7 V C -0.248 175.833 176.094 -0.022 0.000 1.022 7 V CA -0.655 61.644 62.300 -0.001 0.000 0.830 7 V CB 1.397 33.228 31.823 0.014 0.000 1.012 7 V HN 0.499 nan 8.190 nan 0.000 0.452 8 V N 4.553 124.443 119.914 -0.040 0.000 2.311 8 V HA 0.641 5.502 4.120 1.236 0.000 0.275 8 V C -0.241 175.821 176.094 -0.052 0.000 1.022 8 V CA -0.296 61.946 62.300 -0.098 0.000 0.830 8 V CB 1.120 32.811 31.823 -0.219 0.000 1.012 8 V HN 0.983 nan 8.190 nan 0.000 0.452 9 E N 3.460 123.634 120.200 -0.042 0.000 2.343 9 E HA 0.271 5.363 4.350 1.236 0.000 0.288 9 E C 0.122 176.703 176.600 -0.032 0.000 0.907 9 E CA -0.488 55.904 56.400 -0.014 0.000 0.792 9 E CB 1.585 31.304 29.700 0.032 0.000 1.275 9 E HN 0.540 nan 8.360 nan 0.000 0.402 10 D N 3.250 123.621 120.400 -0.049 0.000 2.317 10 D HA -0.072 5.310 4.640 1.236 0.000 0.211 10 D C -0.356 175.923 176.300 -0.036 0.000 0.966 10 D CA 0.311 54.281 54.000 -0.051 0.000 0.876 10 D CB 0.206 40.964 40.800 -0.070 0.000 0.927 10 D HN 0.506 nan 8.370 nan 0.000 0.519 11 E N 0.427 120.612 120.200 -0.025 0.000 2.052 11 E HA 0.390 5.482 4.350 1.236 0.000 0.283 11 E C 0.729 177.324 176.600 -0.008 0.000 1.071 11 E CA -0.350 56.039 56.400 -0.018 0.000 0.851 11 E CB 1.517 31.209 29.700 -0.014 0.000 1.066 11 E HN 0.166 nan 8.360 nan 0.000 0.396 12 A N 6.557 129.371 122.820 -0.010 0.000 1.884 12 A HA -0.180 4.881 4.320 1.236 0.000 0.219 12 A C -0.461 177.122 177.584 -0.001 0.000 1.197 12 A CA 1.475 53.510 52.037 -0.005 0.000 0.637 12 A CB -1.288 17.707 19.000 -0.008 0.000 0.827 12 A HN 0.475 nan 8.150 nan 0.000 0.450 13 P HA -0.157 nan 4.420 nan 0.000 0.215 13 P C 1.408 178.704 177.300 -0.007 0.000 1.157 13 P CA 1.194 64.285 63.100 -0.015 0.000 0.874 13 P CB -0.196 31.490 31.700 -0.024 0.000 0.790 14 I N -1.170 119.398 120.570 -0.004 0.000 2.252 14 I HA -0.214 4.697 4.170 1.236 0.000 0.245 14 I C 2.776 178.924 176.117 0.051 0.000 1.102 14 I CA 1.267 62.573 61.300 0.010 0.000 1.385 14 I CB -0.457 37.544 38.000 0.002 0.000 1.064 14 I HN -0.124 nan 8.210 nan 0.000 0.414 15 R N 1.260 121.785 120.500 0.042 0.000 2.073 15 R HA -0.187 4.894 4.340 1.236 0.000 0.234 15 R C 2.205 178.545 176.300 0.067 0.000 1.134 15 R CA 1.762 57.894 56.100 0.053 0.000 0.952 15 R CB -0.071 30.246 30.300 0.029 0.000 0.850 15 R HN 0.384 nan 8.270 nan 0.000 0.433 16 E N 0.166 120.398 120.200 0.053 0.000 2.077 16 E HA -0.246 4.846 4.350 1.236 0.000 0.193 16 E C 2.041 178.701 176.600 0.099 0.000 0.989 16 E CA 1.267 57.708 56.400 0.068 0.000 0.800 16 E CB -0.200 29.522 29.700 0.036 0.000 0.746 16 E HN 0.310 nan 8.360 nan 0.000 0.452 17 M N 1.156 120.794 119.600 0.064 0.000 2.106 17 M HA -0.169 5.052 4.480 1.236 0.000 0.259 17 M C 2.193 178.604 176.300 0.184 0.000 1.068 17 M CA 1.523 56.873 55.300 0.083 0.000 1.100 17 M CB -0.247 32.376 32.600 0.039 0.000 1.351 17 M HN 0.040 nan 8.290 nan 0.000 0.404 18 V N -0.182 119.836 119.914 0.173 0.000 2.379 18 V HA -0.298 4.563 4.120 1.236 0.000 0.245 18 V C 2.575 178.758 176.094 0.148 0.000 1.044 18 V CA 1.674 64.087 62.300 0.189 0.000 1.036 18 V CB -0.805 31.127 31.823 0.181 0.000 0.664 18 V HN 0.610 nan 8.190 nan 0.000 0.453 19 C N -0.605 118.778 119.300 0.138 0.000 2.429 19 C HA -0.176 5.026 4.460 1.236 0.000 0.277 19 C C 2.537 177.624 174.990 0.162 0.000 1.262 19 C CA 1.184 60.275 59.018 0.121 0.000 1.733 19 C CB -1.183 26.619 27.740 0.104 0.000 2.010 19 C HN 0.653 nan 8.230 nan 0.000 0.483 20 F N 1.449 121.430 119.950 0.052 0.000 2.095 20 F HA -0.175 4.381 4.527 0.049 0.000 0.298 20 F C 2.272 178.112 175.800 0.067 0.000 1.104 20 F CA 1.938 59.970 58.000 0.054 0.000 1.232 20 F CB -0.419 38.609 39.000 0.047 0.000 0.987 20 F HN 0.017 nan 8.300 nan 0.000 0.475 21 V N 0.970 121.058 119.914 0.291 0.000 2.255 21 V HA -0.350 4.512 4.120 1.236 0.000 0.247 21 V C 2.497 178.640 176.094 0.081 0.000 1.051 21 V CA 2.148 64.550 62.300 0.169 0.000 1.018 21 V CB -0.869 31.071 31.823 0.195 0.000 0.641 21 V HN 0.390 nan 8.190 nan 0.000 0.445 22 L N -0.390 120.884 121.223 0.084 0.000 1.990 22 L HA -0.278 4.804 4.340 1.236 0.000 0.213 22 L C 2.636 179.618 176.870 0.186 0.000 1.072 22 L CA 2.096 57.017 54.840 0.136 0.000 0.755 22 L CB -0.781 41.299 42.059 0.035 0.000 0.889 22 L HN 0.409 nan 8.230 nan 0.000 0.432 23 E N -0.418 119.812 120.200 0.049 0.000 2.085 23 E HA -0.236 4.855 4.350 1.236 0.000 0.194 23 E C 2.001 178.538 176.600 -0.104 0.000 0.994 23 E CA 0.994 57.377 56.400 -0.029 0.000 0.801 23 E CB -0.010 29.636 29.700 -0.089 0.000 0.743 23 E HN 0.452 nan 8.360 nan 0.000 0.453 24 Q N 0.034 119.714 119.800 -0.199 0.000 2.482 24 Q HA 0.040 5.122 4.340 1.236 0.000 0.209 24 Q C 0.524 176.481 176.000 -0.071 0.000 0.961 24 Q CA 0.449 56.129 55.803 -0.205 0.000 0.945 24 Q CB 0.225 28.770 28.738 -0.321 0.000 1.012 24 Q HN 0.229 nan 8.270 nan 0.000 0.515 25 N N -0.826 117.880 118.700 0.009 0.000 2.238 25 N HA 0.127 5.609 4.740 1.236 0.000 0.235 25 N C 0.474 175.927 175.510 -0.095 0.000 1.209 25 N CA 0.618 53.696 53.050 0.047 0.000 0.879 25 N CB 1.636 40.255 38.487 0.219 0.000 1.136 25 N HN 0.304 nan 8.380 nan 0.000 0.517 26 G N 0.724 109.457 108.800 -0.111 0.000 2.176 26 G HA2 -0.276 4.425 3.960 1.236 0.000 0.253 26 G HA3 -0.276 4.425 3.960 1.236 0.000 0.253 26 G C 0.028 174.757 174.900 -0.285 0.000 0.979 26 G CA -0.087 44.883 45.100 -0.217 0.000 0.641 26 G HN 0.240 nan 8.290 nan 0.000 0.530 27 F N 0.257 120.189 119.950 -0.031 0.000 2.375 27 F HA 0.592 5.849 4.527 1.217 0.000 0.313 27 F C 1.229 177.019 175.800 -0.018 0.000 1.176 27 F CA -0.137 57.851 58.000 -0.019 0.000 1.142 27 F CB 0.808 39.799 39.000 -0.015 0.000 1.275 27 F HN -0.040 nan 8.300 nan 0.000 0.544 28 Q N 2.684 122.606 119.800 0.203 0.000 2.644 28 Q HA 0.287 5.369 4.340 1.236 0.000 0.245 28 Q C -2.509 173.555 176.000 0.107 0.000 1.064 28 Q CA -2.126 53.742 55.803 0.109 0.000 0.860 28 Q CB 1.114 29.895 28.738 0.072 0.000 1.145 28 Q HN 0.141 nan 8.270 nan 0.000 0.515 29 P HA 0.088 nan 4.420 nan 0.000 0.279 29 P C -0.768 176.559 177.300 0.046 0.000 1.239 29 P CA -0.176 62.962 63.100 0.062 0.000 0.789 29 P CB 1.107 32.840 31.700 0.056 0.000 0.933 30 V N -0.157 119.778 119.914 0.035 0.000 2.769 30 V HA 0.533 5.395 4.120 1.236 0.000 0.312 30 V C -0.115 175.988 176.094 0.014 0.000 1.061 30 V CA -1.002 61.313 62.300 0.024 0.000 0.931 30 V CB 1.972 33.807 31.823 0.019 0.000 1.010 30 V HN 0.363 nan 8.190 nan 0.000 0.433 31 E N 1.862 122.067 120.200 0.008 0.000 2.156 31 E HA 0.726 5.818 4.350 1.236 0.000 0.279 31 E C -0.404 176.184 176.600 -0.020 0.000 0.965 31 E CA -0.515 55.885 56.400 -0.001 0.000 0.789 31 E CB 1.967 31.670 29.700 0.005 0.000 1.098 31 E HN 1.054 nan 8.360 nan 0.000 0.397 32 A N 2.659 125.455 122.820 -0.041 0.000 2.371 32 A HA 0.295 5.357 4.320 1.236 0.000 0.311 32 A C 0.232 177.771 177.584 -0.075 0.000 1.068 32 A CA -0.732 51.263 52.037 -0.070 0.000 0.744 32 A CB 0.753 19.682 19.000 -0.119 0.000 1.239 32 A HN 0.834 nan 8.150 nan 0.000 0.435 33 E N 0.825 120.985 120.200 -0.066 0.000 2.481 33 E HA 0.315 5.407 4.350 1.236 0.000 0.198 33 E C -0.321 176.237 176.600 -0.071 0.000 1.027 33 E CA 0.453 56.818 56.400 -0.058 0.000 0.900 33 E CB 0.027 29.704 29.700 -0.038 0.000 0.993 33 E HN 0.679 nan 8.360 nan 0.000 0.482 34 D N -2.067 118.277 120.400 -0.093 0.000 2.769 34 D HA -0.057 5.324 4.640 1.236 0.000 0.309 34 D C -0.007 176.234 176.300 -0.097 0.000 1.315 34 D CA -0.826 53.130 54.000 -0.073 0.000 0.780 34 D CB -0.368 40.416 40.800 -0.027 0.000 1.312 34 D HN -0.118 nan 8.370 nan 0.000 0.437 35 Y N 0.511 120.716 120.300 -0.158 0.000 2.128 35 Y HA -0.158 5.134 4.550 1.236 0.000 0.284 35 Y C 1.462 177.310 175.900 -0.087 0.000 1.154 35 Y CA 2.323 60.336 58.100 -0.145 0.000 1.149 35 Y CB -0.189 38.254 38.460 -0.029 0.000 0.976 35 Y HN 0.358 nan 8.280 nan 0.000 0.505 36 D N -0.594 119.884 120.400 0.130 0.000 2.117 36 D HA -0.166 5.216 4.640 1.236 0.000 0.198 36 D C 2.469 178.746 176.300 -0.038 0.000 0.982 36 D CA 1.794 55.830 54.000 0.060 0.000 0.828 36 D CB -0.505 40.358 40.800 0.104 0.000 0.967 36 D HN 0.501 nan 8.370 nan 0.000 0.464 37 S N 0.245 115.916 115.700 -0.049 0.000 2.428 37 S HA 0.041 5.253 4.470 1.236 0.000 0.230 37 S C 2.078 176.626 174.600 -0.088 0.000 1.014 37 S CA 0.910 59.076 58.200 -0.056 0.000 0.957 37 S CB -0.030 63.141 63.200 -0.049 0.000 0.784 37 S HN 0.205 nan 8.310 nan 0.000 0.499 38 A N 1.702 124.415 122.820 -0.180 0.000 1.873 38 A HA 0.123 5.185 4.320 1.236 0.000 0.215 38 A C 2.382 179.971 177.584 0.008 0.000 1.186 38 A CA 1.450 53.352 52.037 -0.226 0.000 0.616 38 A CB -1.159 17.377 19.000 -0.773 0.000 0.823 38 A HN 0.431 nan 8.150 nan 0.000 0.442 39 V N 1.311 121.213 119.914 -0.021 0.000 2.392 39 V HA -0.306 4.556 4.120 1.236 0.000 0.249 39 V C 2.101 178.218 176.094 0.038 0.000 1.059 39 V CA 2.149 64.453 62.300 0.007 0.000 1.051 39 V CB -1.018 30.656 31.823 -0.248 0.000 0.658 39 V HN 0.605 nan 8.190 nan 0.000 0.455 40 N N -0.295 118.405 118.700 -0.000 0.000 2.519 40 N HA -0.147 5.335 4.740 1.236 0.000 0.186 40 N C 1.557 177.066 175.510 -0.002 0.000 1.062 40 N CA 0.653 53.704 53.050 0.000 0.000 0.910 40 N CB 0.006 38.486 38.487 -0.011 0.000 0.958 40 N HN 0.565 nan 8.380 nan 0.000 0.445 41 Q N 0.235 120.048 119.800 0.021 0.000 2.319 41 Q HA 0.150 5.232 4.340 1.236 0.000 0.202 41 Q C 0.283 176.295 176.000 0.020 0.000 0.896 41 Q CA 0.110 55.921 55.803 0.012 0.000 0.942 41 Q CB 0.547 29.302 28.738 0.030 0.000 1.083 41 Q HN 0.384 nan 8.270 nan 0.000 0.510 42 L N 3.154 124.425 121.223 0.081 0.000 2.399 42 L HA 0.122 5.203 4.340 1.236 0.000 0.257 42 L C -0.364 176.391 176.870 -0.192 0.000 1.236 42 L CA -0.298 54.657 54.840 0.190 0.000 1.144 42 L CB -0.772 41.513 42.059 0.377 0.000 1.379 42 L HN 0.172 nan 8.230 nan 0.000 0.414 43 N N -0.881 117.373 118.700 -0.743 0.000 3.106 43 N HA 0.283 5.765 4.740 1.236 0.000 0.253 43 N C -1.120 173.572 175.510 -1.363 0.000 1.506 43 N CA -1.024 51.355 53.050 -1.118 0.000 0.876 43 N CB 0.843 39.056 38.487 -0.457 0.000 1.452 43 N HN -0.079 nan 8.380 nan 0.000 0.542 44 E N 0.930 120.496 120.200 -1.057 0.000 2.344 44 E HA 0.224 5.316 4.350 1.236 0.000 0.270 44 E C -1.896 174.486 176.600 -0.363 0.000 1.021 44 E CA -1.029 54.953 56.400 -0.698 0.000 0.887 44 E CB 0.311 29.798 29.700 -0.355 0.000 0.997 44 E HN 0.502 nan 8.360 nan 0.000 0.429 45 P HA 0.131 nan 4.420 nan 0.000 0.280 45 P C -0.695 176.507 177.300 -0.163 0.000 1.244 45 P CA -0.393 62.605 63.100 -0.169 0.000 0.784 45 P CB 0.440 32.112 31.700 -0.047 0.000 0.913 46 W N 3.684 124.993 121.300 0.015 0.000 2.150 46 W HA 0.218 5.618 4.660 1.234 0.000 0.341 46 W C -1.593 174.941 176.519 0.024 0.000 1.276 46 W CA -1.595 55.761 57.345 0.018 0.000 1.238 46 W CB -0.778 28.689 29.460 0.012 0.000 1.128 46 W HN 0.324 nan 8.180 nan 0.000 0.581 47 P HA -0.084 nan 4.420 nan 0.000 0.265 47 P C 0.370 177.774 177.300 0.172 0.000 1.193 47 P CA 0.386 63.598 63.100 0.187 0.000 0.765 47 P CB 0.755 32.559 31.700 0.175 0.000 0.823 48 D N 1.260 121.737 120.400 0.129 0.000 2.183 48 D HA -0.007 5.375 4.640 1.236 0.000 0.203 48 D C 0.678 177.019 176.300 0.068 0.000 0.969 48 D CA 1.293 55.352 54.000 0.100 0.000 0.842 48 D CB 0.390 41.255 40.800 0.107 0.000 0.957 48 D HN 0.248 nan 8.370 nan 0.000 0.484 49 L N -0.027 121.233 121.223 0.061 0.000 2.545 49 L HA 0.366 5.448 4.340 1.236 0.000 0.258 49 L C -1.797 175.094 176.870 0.036 0.000 0.942 49 L CA -0.604 54.253 54.840 0.028 0.000 0.855 49 L CB 2.364 44.417 42.059 -0.010 0.000 1.374 49 L HN -0.297 nan 8.230 nan 0.000 0.411 50 I N 4.703 125.300 120.570 0.045 0.000 2.339 50 I HA 0.353 5.265 4.170 1.236 0.000 0.290 50 I C -0.624 175.513 176.117 0.034 0.000 0.994 50 I CA -0.452 60.891 61.300 0.072 0.000 1.191 50 I CB 1.597 39.697 38.000 0.167 0.000 1.343 50 I HN 0.408 nan 8.210 nan 0.000 0.458 51 L N 7.054 128.284 121.223 0.011 0.000 2.260 51 L HA 0.420 5.502 4.340 1.236 0.000 0.289 51 L C -0.825 176.067 176.870 0.037 0.000 1.057 51 L CA -0.550 54.290 54.840 0.001 0.000 0.811 51 L CB 1.313 43.353 42.059 -0.031 0.000 1.184 51 L HN 0.430 nan 8.230 nan 0.000 0.429 52 L N 4.138 125.404 121.223 0.071 0.000 2.376 52 L HA 0.420 5.502 4.340 1.236 0.000 0.275 52 L C -0.481 176.473 176.870 0.140 0.000 0.987 52 L CA -0.330 54.564 54.840 0.089 0.000 0.828 52 L CB 1.677 43.825 42.059 0.149 0.000 1.249 52 L HN 0.408 nan 8.230 nan 0.000 0.409 53 D N 3.726 124.191 120.400 0.108 0.000 2.382 53 D HA 0.034 5.415 4.640 1.236 0.000 0.245 53 D C 0.999 177.400 176.300 0.169 0.000 1.120 53 D CA -0.083 54.013 54.000 0.160 0.000 0.890 53 D CB 0.685 41.520 40.800 0.059 0.000 1.201 53 D HN 0.579 nan 8.370 nan 0.000 0.433 54 W N 3.821 125.177 121.300 0.092 0.000 2.425 54 W HA 0.022 5.421 4.660 1.232 0.000 0.277 54 W C -0.137 176.426 176.519 0.074 0.000 1.231 54 W CA -0.185 57.218 57.345 0.097 0.000 1.248 54 W CB -0.688 28.828 29.460 0.092 0.000 1.117 54 W HN 0.287 nan 8.180 nan 0.000 0.568 55 M N 1.378 120.476 119.600 -0.837 0.000 2.204 55 M HA 0.483 5.705 4.480 1.236 0.000 0.293 55 M C -1.832 174.201 176.300 -0.445 0.000 0.994 55 M CA -0.448 54.371 55.300 -0.802 0.000 0.925 55 M CB 1.795 33.513 32.600 -1.469 0.000 1.577 55 M HN -0.154 nan 8.290 nan 0.000 0.439 56 L N 4.777 125.847 121.223 -0.255 0.000 2.283 56 L HA 0.756 5.838 4.340 1.236 0.000 0.259 56 L C -2.231 174.564 176.870 -0.125 0.000 1.027 56 L CA -2.001 52.743 54.840 -0.159 0.000 0.828 56 L CB 2.085 44.086 42.059 -0.096 0.000 1.380 56 L HN 0.526 nan 8.230 nan 0.000 0.425 57 P HA 0.218 nan 4.420 nan 0.000 0.276 57 P C 0.568 177.841 177.300 -0.046 0.000 1.243 57 P CA 0.342 63.401 63.100 -0.068 0.000 0.768 57 P CB 1.255 32.923 31.700 -0.054 0.000 0.856 58 G N 2.090 110.856 108.800 -0.057 0.000 2.299 58 G HA2 -0.098 4.603 3.960 1.236 0.000 0.237 58 G HA3 -0.098 4.603 3.960 1.236 0.000 0.237 58 G C 0.312 175.136 174.900 -0.126 0.000 1.027 58 G CA -0.105 44.956 45.100 -0.064 0.000 0.619 58 G HN 1.008 nan 8.290 nan 0.000 0.513 59 G N -0.143 108.625 108.800 -0.053 0.000 2.413 59 G HA2 0.676 5.378 3.960 1.236 0.000 0.285 59 G HA3 0.676 5.378 3.960 1.236 0.000 0.285 59 G C -0.129 174.819 174.900 0.080 0.000 1.337 59 G CA 0.958 46.020 45.100 -0.064 0.000 1.324 59 G HN 1.625 nan 8.290 nan 0.000 0.611 60 S N 1.244 116.970 115.700 0.043 0.000 2.572 60 S HA 0.417 5.629 4.470 1.236 0.000 0.267 60 S C 1.963 176.664 174.600 0.168 0.000 1.361 60 S CA 0.734 58.970 58.200 0.060 0.000 1.009 60 S CB 1.098 64.330 63.200 0.054 0.000 0.888 60 S HN 1.566 nan 8.310 nan 0.000 0.553 61 G N 1.289 110.186 108.800 0.162 0.000 2.553 61 G HA2 -0.224 4.478 3.960 1.236 0.000 0.218 61 G HA3 -0.224 4.478 3.960 1.236 0.000 0.218 61 G C 1.246 176.321 174.900 0.292 0.000 1.195 61 G CA 1.376 46.622 45.100 0.243 0.000 0.779 61 G HN 0.788 nan 8.290 nan 0.000 0.577 62 I N 1.034 121.748 120.570 0.241 0.000 2.226 62 I HA -0.199 4.713 4.170 1.236 0.000 0.245 62 I C 2.842 179.081 176.117 0.203 0.000 1.100 62 I CA 1.763 63.186 61.300 0.205 0.000 1.374 62 I CB -0.551 37.549 38.000 0.168 0.000 1.057 62 I HN 0.395 nan 8.210 nan 0.000 0.413 63 Q N 1.401 121.325 119.800 0.205 0.000 2.077 63 Q HA -0.304 4.778 4.340 1.236 0.000 0.206 63 Q C 2.283 178.507 176.000 0.373 0.000 0.989 63 Q CA 2.339 58.269 55.803 0.211 0.000 0.853 63 Q CB -0.621 28.186 28.738 0.116 0.000 0.907 63 Q HN 0.536 nan 8.270 nan 0.000 0.418 64 F N 0.242 120.380 119.950 0.314 0.000 2.186 64 F HA -0.085 5.184 4.527 1.237 0.000 0.299 64 F C 1.850 177.775 175.800 0.209 0.000 1.090 64 F CA 1.233 59.416 58.000 0.305 0.000 1.307 64 F CB 0.025 39.141 39.000 0.193 0.000 1.019 64 F HN 0.111 nan 8.300 nan 0.000 0.489 65 I N 0.146 120.808 120.570 0.153 0.000 2.252 65 I HA -0.296 4.615 4.170 1.236 0.000 0.245 65 I C 2.233 178.339 176.117 -0.018 0.000 1.102 65 I CA 1.238 62.550 61.300 0.018 0.000 1.385 65 I CB -0.325 37.732 38.000 0.095 0.000 1.064 65 I HN 0.024 nan 8.210 nan 0.000 0.414 66 K N -0.126 120.309 120.400 0.059 0.000 2.074 66 K HA -0.302 4.760 4.320 1.236 0.000 0.209 66 K C 2.127 178.741 176.600 0.023 0.000 1.048 66 K CA 1.787 58.104 56.287 0.050 0.000 0.926 66 K CB -0.345 32.211 32.500 0.094 0.000 0.713 66 K HN 0.342 nan 8.250 nan 0.000 0.444 67 H N -0.132 118.902 119.070 -0.060 0.000 2.387 67 H HA 0.003 5.301 4.556 1.236 0.000 0.299 67 H C 1.581 176.777 175.328 -0.220 0.000 1.090 67 H CA 1.592 57.574 56.048 -0.110 0.000 1.332 67 H CB -0.006 29.678 29.762 -0.130 0.000 1.386 67 H HN 0.083 nan 8.280 nan 0.000 0.516 68 L N -0.046 120.979 121.223 -0.329 0.000 2.141 68 L HA -0.125 4.957 4.340 1.236 0.000 0.209 68 L C 2.047 178.764 176.870 -0.255 0.000 1.094 68 L CA 1.086 55.718 54.840 -0.347 0.000 0.763 68 L CB -0.167 41.703 42.059 -0.315 0.000 0.908 68 L HN 0.206 nan 8.230 nan 0.000 0.437 69 K N -0.301 119.989 120.400 -0.184 0.000 2.400 69 K HA 0.022 5.084 4.320 1.236 0.000 0.194 69 K C 1.906 178.422 176.600 -0.139 0.000 1.033 69 K CA 0.391 56.596 56.287 -0.137 0.000 1.021 69 K CB -0.020 32.429 32.500 -0.084 0.000 0.808 69 K HN 0.245 nan 8.250 nan 0.000 0.505 70 R N 0.815 121.211 120.500 -0.174 0.000 2.280 70 R HA 0.031 5.113 4.340 1.236 0.000 0.207 70 R C 0.071 176.277 176.300 -0.158 0.000 1.043 70 R CA 0.643 56.654 56.100 -0.148 0.000 1.006 70 R CB 0.421 30.633 30.300 -0.147 0.000 0.885 70 R HN 0.117 nan 8.270 nan 0.000 0.467 71 E N -1.059 119.022 120.200 -0.198 0.000 2.272 71 E HA 0.051 5.142 4.350 1.236 0.000 0.269 71 E C 0.240 176.734 176.600 -0.176 0.000 0.877 71 E CA -0.080 56.219 56.400 -0.168 0.000 0.755 71 E CB 2.120 31.713 29.700 -0.179 0.000 1.192 71 E HN 0.000 nan 8.360 nan 0.000 0.422 72 S N 2.617 118.230 115.700 -0.145 0.000 2.419 72 S HA -0.187 5.025 4.470 1.236 0.000 0.233 72 S C 1.609 176.071 174.600 -0.230 0.000 1.016 72 S CA 0.832 58.938 58.200 -0.155 0.000 0.974 72 S CB -0.048 63.085 63.200 -0.112 0.000 0.786 72 S HN 0.429 nan 8.310 nan 0.000 0.492 73 M N 2.449 121.880 119.600 -0.282 0.000 2.213 73 M HA -0.002 5.220 4.480 1.236 0.000 0.263 73 M C 2.209 178.064 176.300 -0.741 0.000 1.062 73 M CA 1.921 56.909 55.300 -0.520 0.000 1.105 73 M CB -2.135 30.175 32.600 -0.483 0.000 1.385 73 M HN 0.759 nan 8.290 nan 0.000 0.417 74 T N -4.112 110.152 114.554 -0.483 0.000 2.959 74 T HA 0.180 5.271 4.350 1.236 0.000 0.254 74 T C 1.793 176.339 174.700 -0.256 0.000 1.003 74 T CA -0.088 61.780 62.100 -0.386 0.000 0.950 74 T CB 0.053 68.756 68.868 -0.276 0.000 1.090 74 T HN 0.225 nan 8.240 nan 0.000 0.503 75 R N 1.770 122.133 120.500 -0.229 0.000 2.170 75 R HA -0.091 4.990 4.340 1.236 0.000 0.242 75 R C 0.603 176.821 176.300 -0.137 0.000 1.145 75 R CA 1.845 57.846 56.100 -0.166 0.000 0.984 75 R CB -0.207 30.006 30.300 -0.145 0.000 0.869 75 R HN 0.297 nan 8.270 nan 0.000 0.455 76 D N -0.477 119.832 120.400 -0.153 0.000 2.395 76 D HA 0.118 5.499 4.640 1.236 0.000 0.213 76 D C -0.149 176.088 176.300 -0.106 0.000 1.110 76 D CA 0.001 53.930 54.000 -0.117 0.000 0.835 76 D CB 0.349 41.083 40.800 -0.111 0.000 0.965 76 D HN 0.233 nan 8.370 nan 0.000 0.505 77 I N 2.715 123.215 120.570 -0.118 0.000 2.517 77 I HA 0.077 4.989 4.170 1.236 0.000 0.285 77 I C -2.047 174.043 176.117 -0.044 0.000 1.106 77 I CA -1.579 59.678 61.300 -0.071 0.000 1.402 77 I CB 0.445 38.414 38.000 -0.051 0.000 1.399 77 I HN -0.392 nan 8.210 nan 0.000 0.535 78 P HA 0.009 nan 4.420 nan 0.000 0.262 78 P C -0.833 176.454 177.300 -0.022 0.000 1.182 78 P CA 0.151 63.231 63.100 -0.033 0.000 0.761 78 P CB 0.455 32.140 31.700 -0.026 0.000 0.795 79 V N 4.993 124.883 119.914 -0.039 0.000 2.540 79 V HA 0.353 5.215 4.120 1.236 0.000 0.302 79 V C 0.027 176.068 176.094 -0.087 0.000 1.035 79 V CA -0.617 61.667 62.300 -0.026 0.000 0.873 79 V CB 2.365 34.191 31.823 0.005 0.000 0.992 79 V HN 0.180 nan 8.190 nan 0.000 0.428 80 V N 5.500 125.368 119.914 -0.076 0.000 2.448 80 V HA 0.479 5.341 4.120 1.236 0.000 0.295 80 V C -0.057 176.006 176.094 -0.052 0.000 1.025 80 V CA -0.504 61.723 62.300 -0.121 0.000 0.859 80 V CB 1.693 33.445 31.823 -0.117 0.000 0.988 80 V HN 0.914 nan 8.190 nan 0.000 0.431 81 M N 5.584 125.149 119.600 -0.058 0.000 2.249 81 M HA 0.510 5.732 4.480 1.236 0.000 0.351 81 M C -0.914 175.519 176.300 0.222 0.000 1.180 81 M CA 0.186 55.575 55.300 0.148 0.000 1.127 81 M CB 0.875 33.673 32.600 0.330 0.000 1.546 81 M HN 0.497 nan 8.290 nan 0.000 0.461 82 L N 4.568 125.953 121.223 0.270 0.000 2.265 82 L HA 0.457 5.539 4.340 1.236 0.000 0.289 82 L C -0.494 176.599 176.870 0.372 0.000 1.033 82 L CA -0.474 54.563 54.840 0.328 0.000 0.814 82 L CB 1.069 43.334 42.059 0.343 0.000 1.203 82 L HN 0.695 nan 8.230 nan 0.000 0.423 83 T N 1.977 116.671 114.554 0.233 0.000 2.856 83 T HA 0.654 5.746 4.350 1.236 0.000 0.283 83 T C 0.223 174.882 174.700 -0.067 0.000 1.008 83 T CA -0.449 61.620 62.100 -0.051 0.000 0.997 83 T CB 2.067 70.860 68.868 -0.126 0.000 0.992 83 T HN 0.654 nan 8.240 nan 0.000 0.454 98 G N 1.817 110.718 108.800 0.169 0.000 2.699 98 G HA2 0.285 4.987 3.960 1.236 0.000 0.198 98 G HA3 0.285 4.987 3.960 1.236 0.000 0.198 98 G C 0.457 175.369 174.900 0.020 0.000 1.033 98 G CA 0.357 45.513 45.100 0.093 0.000 0.728 98 G HN 1.660 nan 8.290 nan 0.000 0.484 99 A N 0.808 123.596 122.820 -0.053 0.000 2.316 99 A HA 0.586 5.648 4.320 1.236 0.000 0.284 99 A C 1.144 178.538 177.584 -0.317 0.000 1.115 99 A CA 0.785 52.667 52.037 -0.258 0.000 0.812 99 A CB 0.448 19.151 19.000 -0.494 0.000 1.064 99 A HN 0.194 nan 8.150 nan 0.000 0.489 100 D N 0.298 120.561 120.400 -0.228 0.000 2.117 100 D HA -0.009 5.373 4.640 1.236 0.000 0.197 100 D C 0.215 176.377 176.300 -0.230 0.000 0.987 100 D CA 1.678 55.575 54.000 -0.171 0.000 0.829 100 D CB 0.087 40.821 40.800 -0.110 0.000 0.961 100 D HN 0.589 nan 8.370 nan 0.000 0.460 101 D N -2.437 117.759 120.400 -0.339 0.000 2.744 101 D HA 0.363 5.744 4.640 1.236 0.000 0.304 101 D C -1.570 174.392 176.300 -0.564 0.000 1.179 101 D CA -0.719 53.069 54.000 -0.354 0.000 1.024 101 D CB 1.227 41.945 40.800 -0.137 0.000 1.453 101 D HN -0.185 nan 8.370 nan 0.000 0.529 102 Y N -0.113 120.186 120.300 -0.002 0.000 2.492 102 Y HA 0.584 5.875 4.550 1.235 0.000 0.346 102 Y C -0.617 175.282 175.900 -0.003 0.000 0.997 102 Y CA -0.835 57.269 58.100 0.007 0.000 1.025 102 Y CB 1.993 40.458 38.460 0.007 0.000 1.263 102 Y HN 0.194 nan 8.280 nan 0.000 0.454 103 I N 2.163 122.832 120.570 0.164 0.000 2.534 103 I HA 0.445 5.357 4.170 1.236 0.000 0.288 103 I C -1.007 175.263 176.117 0.256 0.000 1.077 103 I CA -0.379 60.993 61.300 0.121 0.000 1.051 103 I CB 1.641 39.586 38.000 -0.092 0.000 1.234 103 I HN 0.646 nan 8.210 nan 0.000 0.425 104 T N 6.689 121.390 114.554 0.245 0.000 2.856 104 T HA 0.303 5.395 4.350 1.236 0.000 0.292 104 T C -0.245 174.604 174.700 0.248 0.000 0.980 104 T CA -0.551 61.663 62.100 0.190 0.000 1.091 104 T CB 0.828 69.740 68.868 0.073 0.000 0.936 104 T HN 0.434 nan 8.240 nan 0.000 0.503 105 K N 4.055 124.513 120.400 0.096 0.000 2.234 105 K HA 0.348 5.410 4.320 1.236 0.000 0.282 105 K C -2.148 174.384 176.600 -0.112 0.000 1.039 105 K CA -1.618 54.579 56.287 -0.149 0.000 0.928 105 K CB 0.698 33.130 32.500 -0.113 0.000 1.039 105 K HN 0.414 nan 8.250 nan 0.000 0.470 106 P HA 0.232 nan 4.420 nan 0.000 0.281 106 P C -1.084 176.080 177.300 -0.226 0.000 1.249 106 P CA -0.414 62.485 63.100 -0.334 0.000 0.810 106 P CB 0.514 32.095 31.700 -0.199 0.000 1.008 107 F N -1.189 118.777 119.950 0.027 0.000 2.611 107 F HA 0.677 5.933 4.527 1.214 0.000 0.324 107 F C 0.290 176.106 175.800 0.027 0.000 1.061 107 F CA -1.290 56.725 58.000 0.025 0.000 0.954 107 F CB 0.948 39.965 39.000 0.027 0.000 1.301 107 F HN 0.283 nan 8.300 nan 0.000 0.482 108 S N -0.334 115.556 115.700 0.316 0.000 2.632 108 S HA 0.415 5.627 4.470 1.236 0.000 0.271 108 S C -2.208 172.537 174.600 0.241 0.000 1.260 108 S CA -1.132 57.198 58.200 0.215 0.000 1.010 108 S CB 1.481 64.758 63.200 0.127 0.000 0.965 108 S HN 0.510 nan 8.310 nan 0.000 0.534 109 P HA -0.212 nan 4.420 nan 0.000 0.216 109 P C 1.318 178.674 177.300 0.094 0.000 1.157 109 P CA 1.772 64.964 63.100 0.154 0.000 0.880 109 P CB -0.044 31.744 31.700 0.146 0.000 0.791 110 K N -0.822 119.628 120.400 0.084 0.000 2.217 110 K HA -0.098 4.964 4.320 1.236 0.000 0.202 110 K C 1.988 178.609 176.600 0.036 0.000 1.051 110 K CA 1.018 57.340 56.287 0.058 0.000 0.952 110 K CB -0.522 32.011 32.500 0.055 0.000 0.736 110 K HN -0.030 nan 8.250 nan 0.000 0.453 111 E N 1.396 121.622 120.200 0.042 0.000 2.072 111 E HA -0.149 4.943 4.350 1.236 0.000 0.191 111 E C 1.988 178.544 176.600 -0.074 0.000 0.985 111 E CA 0.874 57.282 56.400 0.013 0.000 0.801 111 E CB -0.163 29.575 29.700 0.064 0.000 0.750 111 E HN 0.324 nan 8.360 nan 0.000 0.452 112 L N 0.383 121.522 121.223 -0.141 0.000 2.012 112 L HA -0.161 4.921 4.340 1.236 0.000 0.210 112 L C 2.340 179.092 176.870 -0.196 0.000 1.073 112 L CA 1.433 56.085 54.840 -0.314 0.000 0.748 112 L CB -0.527 41.301 42.059 -0.385 0.000 0.891 112 L HN -0.075 nan 8.230 nan 0.000 0.431 113 V N -0.096 119.766 119.914 -0.088 0.000 2.379 113 V HA -0.198 4.664 4.120 1.236 0.000 0.245 113 V C 2.773 178.873 176.094 0.011 0.000 1.044 113 V CA 1.377 63.666 62.300 -0.020 0.000 1.036 113 V CB -1.161 30.714 31.823 0.088 0.000 0.664 113 V HN 0.612 nan 8.190 nan 0.000 0.453 114 A N 0.214 123.036 122.820 0.003 0.000 1.865 114 A HA -0.298 4.764 4.320 1.236 0.000 0.217 114 A C 2.304 179.879 177.584 -0.014 0.000 1.191 114 A CA 2.401 54.443 52.037 0.008 0.000 0.623 114 A CB -0.587 18.417 19.000 0.008 0.000 0.826 114 A HN 0.435 nan 8.150 nan 0.000 0.444 115 R N -0.298 120.171 120.500 -0.052 0.000 2.097 115 R HA -0.107 4.975 4.340 1.236 0.000 0.236 115 R C 1.953 178.209 176.300 -0.073 0.000 1.135 115 R CA 2.016 58.076 56.100 -0.067 0.000 0.934 115 R CB -0.775 29.460 30.300 -0.109 0.000 0.846 115 R HN 0.608 nan 8.270 nan 0.000 0.431 116 I N 0.348 120.848 120.570 -0.116 0.000 2.151 116 I HA -0.349 4.563 4.170 1.236 0.000 0.243 116 I C 2.123 178.228 176.117 -0.020 0.000 1.080 116 I CA 1.640 62.864 61.300 -0.126 0.000 1.339 116 I CB -0.214 37.610 38.000 -0.294 0.000 1.039 116 I HN 0.152 nan 8.210 nan 0.000 0.409 117 K N 0.453 120.882 120.400 0.048 0.000 2.148 117 K HA -0.093 4.969 4.320 1.236 0.000 0.204 117 K C 2.204 178.834 176.600 0.050 0.000 1.050 117 K CA 1.203 57.554 56.287 0.107 0.000 0.942 117 K CB -0.194 32.385 32.500 0.132 0.000 0.724 117 K HN 0.345 nan 8.250 nan 0.000 0.446 118 A N 0.680 123.512 122.820 0.021 0.000 1.877 118 A HA -0.126 4.936 4.320 1.236 0.000 0.216 118 A C 2.282 179.867 177.584 0.001 0.000 1.186 118 A CA 1.441 53.483 52.037 0.008 0.000 0.620 118 A CB -0.653 18.346 19.000 -0.002 0.000 0.822 118 A HN 0.068 nan 8.150 nan 0.000 0.443 119 V N -0.450 119.457 119.914 -0.011 0.000 2.407 119 V HA -0.288 4.574 4.120 1.236 0.000 0.248 119 V C 2.594 178.685 176.094 -0.005 0.000 1.055 119 V CA 2.256 64.544 62.300 -0.020 0.000 1.049 119 V CB -0.653 31.143 31.823 -0.044 0.000 0.662 119 V HN 0.568 nan 8.190 nan 0.000 0.455 120 M N -1.050 118.560 119.600 0.015 0.000 2.236 120 M HA -0.036 5.186 4.480 1.236 0.000 0.266 120 M C 2.218 178.534 176.300 0.026 0.000 1.070 120 M CA 1.280 56.599 55.300 0.032 0.000 1.137 120 M CB -0.156 32.490 32.600 0.076 0.000 1.378 120 M HN 0.113 nan 8.290 nan 0.000 0.426 121 R N 0.196 120.711 120.500 0.025 0.000 2.280 121 R HA 0.097 5.178 4.340 1.236 0.000 0.207 121 R C 0.712 177.016 176.300 0.007 0.000 1.043 121 R CA 0.378 56.488 56.100 0.017 0.000 1.006 121 R CB -0.816 29.494 30.300 0.017 0.000 0.885 121 R HN 0.382 nan 8.270 nan 0.000 0.467 122 R N 0.000 120.502 120.500 0.003 0.000 2.786 122 R HA 0.000 5.082 4.340 1.236 0.000 0.208 122 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 122 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 122 R HN 0.000 nan 8.270 nan 0.000 0.535