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 1h64_1_E DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.596 176.600 -0.007 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 4 R N -0.624 119.871 120.500 -0.008 0.000 2.726 4 R HA 0.351 4.688 4.340 -0.006 0.000 0.272 4 R C -1.890 174.399 176.300 -0.019 0.000 1.097 4 R CA -1.209 54.885 56.100 -0.011 0.000 1.198 4 R CB 0.236 30.530 30.300 -0.010 0.000 1.114 4 R HN -0.253 nan 8.270 nan 0.000 0.550 5 P HA -0.229 nan 4.420 nan 0.000 0.217 5 P C 1.243 178.506 177.300 -0.063 0.000 1.162 5 P CA 1.602 64.681 63.100 -0.035 0.000 0.901 5 P CB -0.014 31.672 31.700 -0.023 0.000 0.793 6 L N -1.137 120.052 121.223 -0.056 0.000 2.141 6 L HA -0.155 4.182 4.340 -0.006 0.000 0.209 6 L C 1.985 178.811 176.870 -0.072 0.000 1.094 6 L CA 1.327 56.115 54.840 -0.087 0.000 0.763 6 L CB -0.948 41.098 42.059 -0.022 0.000 0.908 6 L HN 0.018 nan 8.230 nan 0.000 0.437 7 D N -0.019 120.364 120.400 -0.027 0.000 2.097 7 D HA -0.149 4.488 4.640 -0.006 0.000 0.195 7 D C 2.350 178.655 176.300 0.009 0.000 0.989 7 D CA 1.169 55.176 54.000 0.012 0.000 0.827 7 D CB -0.204 40.601 40.800 0.008 0.000 0.966 7 D HN 0.127 nan 8.370 nan 0.000 0.456 8 V N 1.809 121.704 119.914 -0.031 0.000 2.343 8 V HA -0.217 3.899 4.120 -0.006 0.000 0.247 8 V C 2.495 178.536 176.094 -0.088 0.000 1.051 8 V CA 1.013 63.287 62.300 -0.044 0.000 1.036 8 V CB -0.255 31.543 31.823 -0.042 0.000 0.654 8 V HN 0.162 nan 8.190 nan 0.000 0.451 9 I N -0.123 120.345 120.570 -0.169 0.000 2.226 9 I HA -0.223 3.943 4.170 -0.006 0.000 0.245 9 I C 2.411 178.326 176.117 -0.337 0.000 1.100 9 I CA 2.038 63.151 61.300 -0.312 0.000 1.374 9 I CB -1.514 36.158 38.000 -0.546 0.000 1.057 9 I HN 0.430 nan 8.210 nan 0.000 0.413 10 H N 1.769 120.626 119.070 -0.355 0.000 2.319 10 H HA -0.106 4.446 4.556 -0.007 0.000 0.299 10 H C 2.323 177.650 175.328 -0.002 0.000 1.092 10 H CA 1.877 57.878 56.048 -0.079 0.000 1.302 10 H CB -0.000 29.790 29.762 0.046 0.000 1.373 10 H HN 0.131 nan 8.280 nan 0.000 0.497 11 R N -0.403 120.070 120.500 -0.046 0.000 2.241 11 R HA -0.022 4.315 4.340 -0.006 0.000 0.224 11 R C 1.666 177.915 176.300 -0.085 0.000 1.101 11 R CA 1.108 57.168 56.100 -0.066 0.000 0.995 11 R CB 0.113 30.410 30.300 -0.005 0.000 0.870 11 R HN 0.249 nan 8.270 nan 0.000 0.463 12 S N 0.626 116.272 115.700 -0.090 0.000 2.593 12 S HA 0.143 4.609 4.470 -0.006 0.000 0.217 12 S C 0.643 175.211 174.600 -0.054 0.000 0.966 12 S CA -0.167 57.996 58.200 -0.063 0.000 0.914 12 S CB 0.106 63.272 63.200 -0.057 0.000 0.776 12 S HN 0.188 nan 8.310 nan 0.000 0.523 13 L N 2.650 123.825 121.223 -0.080 0.000 2.559 13 L HA -0.042 4.294 4.340 -0.006 0.000 0.282 13 L C 0.566 177.415 176.870 -0.036 0.000 1.232 13 L CA 0.314 55.129 54.840 -0.043 0.000 0.885 13 L CB 0.060 42.063 42.059 -0.094 0.000 1.131 13 L HN 0.206 nan 8.230 nan 0.000 0.498 14 D N 1.265 121.658 120.400 -0.012 0.000 2.983 14 D HA -0.178 4.458 4.640 -0.006 0.000 0.225 14 D C 0.015 176.311 176.300 -0.007 0.000 1.174 14 D CA 1.309 55.304 54.000 -0.008 0.000 0.831 14 D CB -0.350 40.443 40.800 -0.013 0.000 1.104 14 D HN 0.540 nan 8.370 nan 0.000 0.421 15 K N 0.071 120.467 120.400 -0.007 0.000 2.295 15 K HA 0.331 4.647 4.320 -0.006 0.000 0.239 15 K C -0.370 176.233 176.600 0.004 0.000 0.991 15 K CA -0.878 55.407 56.287 -0.004 0.000 0.845 15 K CB 1.327 33.820 32.500 -0.012 0.000 1.197 15 K HN -0.178 nan 8.250 nan 0.000 0.441 16 D N 1.268 121.674 120.400 0.009 0.000 2.350 16 D HA 0.249 4.886 4.640 -0.006 0.000 0.249 16 D C -0.659 175.651 176.300 0.018 0.000 1.119 16 D CA 0.070 54.080 54.000 0.018 0.000 0.886 16 D CB 1.287 42.099 40.800 0.020 0.000 1.195 16 D HN 0.022 nan 8.370 nan 0.000 0.437 17 V N 2.177 122.108 119.914 0.028 0.000 3.078 17 V HA 0.353 4.469 4.120 -0.006 0.000 0.311 17 V C -0.712 175.413 176.094 0.051 0.000 1.138 17 V CA -1.024 61.293 62.300 0.029 0.000 1.007 17 V CB 2.441 34.276 31.823 0.021 0.000 1.045 17 V HN 0.310 nan 8.190 nan 0.000 0.432 18 L N 3.594 124.846 121.223 0.049 0.000 2.296 18 L HA 0.758 5.094 4.340 -0.006 0.000 0.286 18 L C -0.783 176.132 176.870 0.076 0.000 1.023 18 L CA 0.039 54.918 54.840 0.065 0.000 0.812 18 L CB 1.603 43.689 42.059 0.045 0.000 1.223 18 L HN 0.427 nan 8.230 nan 0.000 0.421 19 V N 6.969 126.955 119.914 0.120 0.000 2.334 19 V HA 0.426 4.543 4.120 -0.006 0.000 0.281 19 V C 0.224 176.396 176.094 0.130 0.000 1.016 19 V CA -0.444 61.934 62.300 0.131 0.000 0.832 19 V CB 1.215 33.150 31.823 0.186 0.000 0.999 19 V HN 0.624 nan 8.190 nan 0.000 0.439 20 I N 6.210 126.832 120.570 0.088 0.000 2.342 20 I HA 0.392 4.558 4.170 -0.006 0.000 0.291 20 I C -0.062 176.104 176.117 0.080 0.000 1.010 20 I CA -0.088 61.255 61.300 0.071 0.000 1.308 20 I CB 1.002 39.030 38.000 0.047 0.000 1.400 20 I HN 0.397 nan 8.210 nan 0.000 0.488 21 L N 5.844 127.117 121.223 0.084 0.000 2.347 21 L HA 0.433 4.769 4.340 -0.006 0.000 0.268 21 L C 1.144 178.061 176.870 0.078 0.000 1.019 21 L CA -0.961 53.929 54.840 0.083 0.000 0.806 21 L CB 0.833 42.939 42.059 0.079 0.000 1.339 21 L HN 0.515 nan 8.230 nan 0.000 0.463 22 K N -0.121 120.315 120.400 0.061 0.000 2.486 22 K HA 0.021 4.338 4.320 -0.006 0.000 0.194 22 K C 0.232 176.886 176.600 0.090 0.000 1.033 22 K CA 0.796 57.117 56.287 0.057 0.000 1.004 22 K CB 0.044 32.561 32.500 0.029 0.000 0.798 22 K HN 0.365 nan 8.250 nan 0.000 0.495 23 K N 0.040 120.547 120.400 0.178 0.000 2.758 23 K HA 0.159 4.476 4.320 -0.006 0.000 0.208 23 K C 0.240 177.047 176.600 0.346 0.000 1.091 23 K CA 0.039 56.496 56.287 0.284 0.000 1.059 23 K CB 1.304 33.981 32.500 0.294 0.000 0.801 23 K HN 0.213 nan 8.250 nan 0.000 0.470 24 G N 0.890 109.786 108.800 0.160 0.000 2.143 24 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.249 24 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.249 24 G C -0.180 174.646 174.900 -0.124 0.000 0.981 24 G CA -0.129 44.966 45.100 -0.009 0.000 0.665 24 G HN 0.238 nan 8.290 nan 0.000 0.528 25 F N 1.161 121.067 119.950 -0.073 0.000 2.440 25 F HA 0.693 5.219 4.527 -0.001 0.000 0.328 25 F C 0.713 176.426 175.800 -0.145 0.000 1.070 25 F CA -0.226 57.696 58.000 -0.131 0.000 1.011 25 F CB 1.412 40.312 39.000 -0.168 0.000 1.226 25 F HN 0.422 nan 8.300 nan 0.000 0.491 26 E N 0.461 120.636 120.200 -0.041 0.000 2.423 26 E HA 0.504 4.851 4.350 -0.006 0.000 0.280 26 E C -2.133 174.359 176.600 -0.181 0.000 1.030 26 E CA -0.845 55.520 56.400 -0.060 0.000 0.812 26 E CB 2.111 31.813 29.700 0.002 0.000 1.313 26 E HN 0.396 nan 8.360 nan 0.000 0.456 27 F N 0.186 120.189 119.950 0.089 0.000 2.532 27 F HA 0.598 5.119 4.527 -0.010 0.000 0.321 27 F C 0.129 175.967 175.800 0.063 0.000 1.089 27 F CA -0.850 57.201 58.000 0.086 0.000 0.926 27 F CB 2.483 41.519 39.000 0.061 0.000 1.168 27 F HN 0.188 nan 8.300 nan 0.000 0.459 28 R N 1.405 122.078 120.500 0.289 0.000 2.628 28 R HA 0.813 5.150 4.340 -0.006 0.000 0.288 28 R C -0.575 175.816 176.300 0.153 0.000 0.980 28 R CA -0.992 55.208 56.100 0.167 0.000 0.891 28 R CB 2.263 32.630 30.300 0.113 0.000 1.188 28 R HN 0.893 nan 8.270 nan 0.000 0.450 29 G N 1.144 110.005 108.800 0.101 0.000 2.342 29 G HA2 0.174 4.130 3.960 -0.006 0.000 0.297 29 G HA3 0.174 4.130 3.960 -0.006 0.000 0.297 29 G C -1.805 173.123 174.900 0.048 0.000 1.313 29 G CA -0.961 44.185 45.100 0.077 0.000 0.830 29 G HN 0.412 nan 8.290 nan 0.000 0.506 30 R N -0.038 120.484 120.500 0.036 0.000 2.221 30 R HA 0.505 4.841 4.340 -0.006 0.000 0.327 30 R C -0.449 175.862 176.300 0.019 0.000 1.033 30 R CA -0.681 55.433 56.100 0.024 0.000 0.887 30 R CB 0.870 31.182 30.300 0.020 0.000 1.057 30 R HN 0.446 nan 8.270 nan 0.000 0.455 31 L N 7.333 128.567 121.223 0.018 0.000 2.418 31 L HA 0.142 4.478 4.340 -0.006 0.000 0.274 31 L C 0.562 177.451 176.870 0.031 0.000 1.135 31 L CA 0.676 55.532 54.840 0.026 0.000 0.870 31 L CB 0.735 42.809 42.059 0.026 0.000 1.154 31 L HN 0.797 nan 8.230 nan 0.000 0.462 32 I N 1.573 122.163 120.570 0.033 0.000 4.240 32 I HA 0.652 4.818 4.170 -0.006 0.000 0.331 32 I C 0.503 176.637 176.117 0.030 0.000 1.381 32 I CA 0.012 61.327 61.300 0.025 0.000 1.136 32 I CB 0.337 38.341 38.000 0.007 0.000 1.137 32 I HN 0.607 nan 8.210 nan 0.000 0.411 33 G N 1.103 109.942 108.800 0.065 0.000 2.579 33 G HA2 0.556 4.513 3.960 -0.006 0.000 0.292 33 G HA3 0.556 4.513 3.960 -0.006 0.000 0.292 33 G C -1.879 173.100 174.900 0.132 0.000 1.484 33 G CA -0.400 44.717 45.100 0.029 0.000 0.813 33 G HN 0.373 nan 8.290 nan 0.000 0.515 34 Y N -0.899 119.401 120.300 0.000 0.000 2.741 34 Y HA 0.771 5.317 4.550 -0.008 0.000 0.339 34 Y C -1.419 174.480 175.900 -0.001 0.000 1.226 34 Y CA -1.050 57.051 58.100 0.001 0.000 1.072 34 Y CB 1.081 39.547 38.460 0.010 0.000 1.331 34 Y HN 0.860 nan 8.280 nan 0.000 0.453 35 D N 0.141 120.633 120.400 0.154 0.000 2.636 35 D HA 0.275 4.912 4.640 -0.006 0.000 0.275 35 D C 0.205 176.558 176.300 0.088 0.000 1.130 35 D CA -0.723 53.285 54.000 0.015 0.000 1.031 35 D CB 1.168 41.947 40.800 -0.035 0.000 1.451 35 D HN 0.845 nan 8.370 nan 0.000 0.505 36 I N -0.327 120.177 120.570 -0.109 0.000 2.700 36 I HA -0.212 3.954 4.170 -0.006 0.000 0.261 36 I C 0.734 176.744 176.117 -0.179 0.000 1.219 36 I CA 0.997 62.205 61.300 -0.153 0.000 1.463 36 I CB -0.029 37.822 38.000 -0.249 0.000 1.092 36 I HN 0.312 nan 8.210 nan 0.000 0.452 37 H N 0.656 119.763 119.070 0.062 0.000 2.539 37 H HA 0.169 4.726 4.556 0.000 0.000 0.267 37 H C 0.682 176.038 175.328 0.047 0.000 0.982 37 H CA 0.172 56.245 56.048 0.042 0.000 1.146 37 H CB 0.343 30.121 29.762 0.027 0.000 1.382 37 H HN 0.233 nan 8.280 nan 0.000 0.577 38 L N 0.143 121.447 121.223 0.134 0.000 4.140 38 L HA -0.248 4.089 4.340 -0.006 0.000 0.406 38 L C -0.150 176.785 176.870 0.109 0.000 1.175 38 L CA 0.353 55.258 54.840 0.108 0.000 0.939 38 L CB -2.680 39.419 42.059 0.068 0.000 2.105 38 L HN 0.295 nan 8.230 nan 0.000 0.803 39 N N -0.708 118.070 118.700 0.130 0.000 2.525 39 N HA 0.617 5.353 4.740 -0.006 0.000 0.271 39 N C 0.018 175.584 175.510 0.094 0.000 1.194 39 N CA 0.125 53.228 53.050 0.089 0.000 0.964 39 N CB 1.410 39.949 38.487 0.086 0.000 1.126 39 N HN 0.208 nan 8.380 nan 0.000 0.452 40 V N -1.280 118.664 119.914 0.050 0.000 3.007 40 V HA 0.709 4.826 4.120 -0.006 0.000 0.311 40 V C -0.612 175.478 176.094 -0.006 0.000 1.120 40 V CA -0.883 61.453 62.300 0.060 0.000 0.980 40 V CB 1.773 33.626 31.823 0.050 0.000 1.033 40 V HN 0.248 nan 8.190 nan 0.000 0.429 41 V N 3.886 123.803 119.914 0.005 0.000 2.495 41 V HA 0.618 4.734 4.120 -0.006 0.000 0.298 41 V C -0.256 175.817 176.094 -0.035 0.000 1.031 41 V CA -0.438 61.840 62.300 -0.038 0.000 0.871 41 V CB 1.368 33.176 31.823 -0.025 0.000 0.988 41 V HN 0.823 nan 8.190 nan 0.000 0.432 42 L N 3.500 124.680 121.223 -0.073 0.000 2.354 42 L HA 0.920 5.256 4.340 -0.006 0.000 0.269 42 L C 0.042 176.897 176.870 -0.025 0.000 1.005 42 L CA -0.710 54.104 54.840 -0.044 0.000 0.819 42 L CB 2.145 44.165 42.059 -0.065 0.000 1.311 42 L HN 0.740 nan 8.230 nan 0.000 0.423 43 A N 0.606 123.429 122.820 0.005 0.000 2.340 43 A HA 0.594 4.910 4.320 -0.006 0.000 0.331 43 A C -0.563 177.045 177.584 0.041 0.000 1.140 43 A CA -0.412 51.638 52.037 0.021 0.000 0.801 43 A CB 0.720 19.729 19.000 0.016 0.000 1.234 43 A HN 0.869 nan 8.150 nan 0.000 0.469 44 D N -0.593 119.840 120.400 0.055 0.000 2.735 44 D HA -0.142 4.494 4.640 -0.006 0.000 0.235 44 D C 0.273 176.627 176.300 0.090 0.000 1.175 44 D CA 1.531 55.569 54.000 0.064 0.000 0.683 44 D CB -1.381 39.445 40.800 0.044 0.000 1.008 44 D HN 1.006 nan 8.370 nan 0.000 0.416 45 A N 0.676 123.579 122.820 0.138 0.000 2.282 45 A HA 0.627 4.944 4.320 -0.006 0.000 0.319 45 A C 0.356 178.111 177.584 0.285 0.000 1.121 45 A CA -0.462 51.696 52.037 0.201 0.000 0.836 45 A CB 1.337 20.441 19.000 0.174 0.000 1.146 45 A HN 0.142 nan 8.150 nan 0.000 0.494 46 E N 0.794 121.180 120.200 0.311 0.000 2.234 46 E HA 0.385 4.732 4.350 -0.006 0.000 0.266 46 E C -1.109 175.727 176.600 0.393 0.000 0.877 46 E CA -0.432 56.134 56.400 0.277 0.000 0.758 46 E CB 2.249 32.035 29.700 0.143 0.000 1.170 46 E HN 0.705 nan 8.360 nan 0.000 0.415 47 M N 4.424 124.244 119.600 0.366 0.000 2.157 47 M HA 0.415 4.891 4.480 -0.006 0.000 0.354 47 M C -1.453 174.858 176.300 0.018 0.000 1.170 47 M CA -0.321 55.060 55.300 0.135 0.000 1.060 47 M CB 0.475 33.214 32.600 0.232 0.000 1.615 47 M HN 0.526 nan 8.290 nan 0.000 0.460 48 I N 4.510 125.033 120.570 -0.079 0.000 2.406 48 I HA 0.310 4.476 4.170 -0.006 0.000 0.290 48 I C -0.585 175.405 176.117 -0.212 0.000 0.999 48 I CA -0.579 60.665 61.300 -0.093 0.000 1.124 48 I CB 1.991 39.954 38.000 -0.062 0.000 1.289 48 I HN 0.662 nan 8.210 nan 0.000 0.441 49 Q N 6.290 125.916 119.800 -0.290 0.000 2.348 49 Q HA 0.175 4.511 4.340 -0.006 0.000 0.265 49 Q C -0.963 174.808 176.000 -0.381 0.000 0.998 49 Q CA -0.455 54.993 55.803 -0.591 0.000 0.831 49 Q CB 0.960 29.293 28.738 -0.674 0.000 1.251 49 Q HN 0.582 nan 8.270 nan 0.000 0.456 50 D N 3.749 123.935 120.400 -0.357 0.000 2.697 50 D HA -0.215 4.421 4.640 -0.006 0.000 0.235 50 D C 0.634 176.848 176.300 -0.142 0.000 1.167 50 D CA 1.483 55.356 54.000 -0.211 0.000 0.656 50 D CB -1.105 39.579 40.800 -0.193 0.000 1.025 50 D HN 1.119 nan 8.370 nan 0.000 0.419 51 G N 0.254 108.980 108.800 -0.124 0.000 2.162 51 G HA2 -0.354 3.603 3.960 -0.006 0.000 0.260 51 G HA3 -0.354 3.603 3.960 -0.006 0.000 0.260 51 G C 0.095 174.952 174.900 -0.072 0.000 0.976 51 G CA 0.724 45.775 45.100 -0.080 0.000 0.655 51 G HN 0.616 nan 8.290 nan 0.000 0.533 52 E N 0.084 120.228 120.200 -0.094 0.000 2.187 52 E HA 0.525 4.871 4.350 -0.006 0.000 0.268 52 E C 0.110 176.672 176.600 -0.063 0.000 0.896 52 E CA -0.852 55.506 56.400 -0.071 0.000 0.766 52 E CB 1.721 31.376 29.700 -0.075 0.000 1.142 52 E HN 0.087 nan 8.360 nan 0.000 0.408 53 V N 5.562 125.455 119.914 -0.035 0.000 2.479 53 V HA 0.008 4.124 4.120 -0.006 0.000 0.281 53 V C 1.166 177.250 176.094 -0.017 0.000 1.031 53 V CA 0.185 62.475 62.300 -0.016 0.000 1.038 53 V CB 0.747 32.568 31.823 -0.003 0.000 0.981 53 V HN 0.700 nan 8.190 nan 0.000 0.478 54 V N 1.804 121.715 119.914 -0.006 0.000 3.570 54 V HA 0.463 4.580 4.120 -0.006 0.000 0.257 54 V C 0.495 176.589 176.094 0.001 0.000 1.272 54 V CA 0.373 62.674 62.300 0.002 0.000 1.079 54 V CB -0.189 31.647 31.823 0.021 0.000 0.829 54 V HN 0.766 nan 8.190 nan 0.000 0.454 55 K N 0.178 120.577 120.400 -0.002 0.000 2.556 55 K HA 0.734 5.051 4.320 -0.006 0.000 0.274 55 K C -1.327 175.154 176.600 -0.199 0.000 0.966 55 K CA -0.719 55.499 56.287 -0.115 0.000 0.865 55 K CB 2.839 35.285 32.500 -0.089 0.000 1.444 55 K HN 0.123 nan 8.250 nan 0.000 0.433 56 R N 1.192 121.430 120.500 -0.437 0.000 2.686 56 R HA 0.494 4.830 4.340 -0.006 0.000 0.283 56 R C -1.490 174.457 176.300 -0.587 0.000 0.978 56 R CA -0.872 55.032 56.100 -0.328 0.000 0.897 56 R CB 1.512 31.733 30.300 -0.130 0.000 1.192 56 R HN 0.496 nan 8.270 nan 0.000 0.457 57 Y N -0.900 119.438 120.300 0.064 0.000 2.457 57 Y HA 0.320 4.868 4.550 -0.004 0.000 0.343 57 Y C 1.166 177.076 175.900 0.017 0.000 0.994 57 Y CA -0.941 57.180 58.100 0.035 0.000 1.031 57 Y CB 2.059 40.531 38.460 0.020 0.000 1.246 57 Y HN 0.822 nan 8.280 nan 0.000 0.449 58 G N 1.561 110.447 108.800 0.144 0.000 2.421 58 G HA2 -0.090 3.867 3.960 -0.006 0.000 0.216 58 G HA3 -0.090 3.867 3.960 -0.006 0.000 0.216 58 G C 0.073 175.020 174.900 0.078 0.000 1.171 58 G CA 0.805 45.956 45.100 0.084 0.000 0.775 58 G HN 0.451 nan 8.290 nan 0.000 0.543 59 K N -1.190 119.260 120.400 0.082 0.000 2.523 59 K HA 0.668 4.984 4.320 -0.006 0.000 0.257 59 K C -2.039 174.547 176.600 -0.024 0.000 0.932 59 K CA -0.761 55.540 56.287 0.023 0.000 0.812 59 K CB 2.134 34.638 32.500 0.006 0.000 1.326 59 K HN 0.043 nan 8.250 nan 0.000 0.433 60 I N 3.285 123.785 120.570 -0.117 0.000 2.722 60 I HA 0.380 4.546 4.170 -0.006 0.000 0.292 60 I C -1.610 174.361 176.117 -0.243 0.000 1.267 60 I CA -0.955 60.193 61.300 -0.253 0.000 1.036 60 I CB 2.029 39.711 38.000 -0.530 0.000 1.281 60 I HN 0.377 nan 8.210 nan 0.000 0.423 61 V N 7.817 127.603 119.914 -0.212 0.000 2.394 61 V HA 0.464 4.581 4.120 -0.006 0.000 0.282 61 V C -0.003 175.972 176.094 -0.198 0.000 1.031 61 V CA -0.329 61.877 62.300 -0.157 0.000 0.881 61 V CB 1.383 33.150 31.823 -0.094 0.000 0.982 61 V HN 0.420 nan 8.190 nan 0.000 0.451 62 I N 5.198 125.660 120.570 -0.179 0.000 2.378 62 I HA 0.463 4.630 4.170 -0.006 0.000 0.291 62 I C 0.500 176.586 176.117 -0.051 0.000 0.992 62 I CA -0.576 60.630 61.300 -0.156 0.000 1.154 62 I CB 1.353 39.236 38.000 -0.194 0.000 1.315 62 I HN 0.459 nan 8.210 nan 0.000 0.448 63 R N 3.806 124.289 120.500 -0.027 0.000 2.401 63 R HA 0.132 4.468 4.340 -0.006 0.000 0.299 63 R C 1.295 177.610 176.300 0.024 0.000 1.064 63 R CA 0.048 56.148 56.100 0.001 0.000 1.000 63 R CB 0.910 31.205 30.300 -0.008 0.000 0.973 63 R HN 0.937 nan 8.270 nan 0.000 0.438 64 G N 2.106 110.932 108.800 0.044 0.000 2.462 64 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.220 64 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.220 64 G C 0.979 175.904 174.900 0.042 0.000 1.121 64 G CA 0.674 45.807 45.100 0.054 0.000 0.758 64 G HN 0.664 nan 8.290 nan 0.000 0.559 65 D N 0.555 120.971 120.400 0.027 0.000 2.265 65 D HA -0.079 4.557 4.640 -0.006 0.000 0.208 65 D C 1.928 178.238 176.300 0.017 0.000 0.977 65 D CA 0.836 54.845 54.000 0.015 0.000 0.871 65 D CB -0.033 40.765 40.800 -0.004 0.000 0.925 65 D HN 0.260 nan 8.370 nan 0.000 0.485 66 N N -0.488 118.226 118.700 0.024 0.000 2.280 66 N HA 0.019 4.756 4.740 -0.006 0.000 0.192 66 N C -0.410 175.126 175.510 0.043 0.000 1.109 66 N CA 0.019 53.086 53.050 0.027 0.000 0.855 66 N CB 1.140 39.643 38.487 0.027 0.000 0.974 66 N HN 0.064 nan 8.380 nan 0.000 0.482 67 V N 1.993 121.936 119.914 0.049 0.000 2.530 67 V HA 0.149 4.265 4.120 -0.006 0.000 0.282 67 V C 1.620 177.741 176.094 0.045 0.000 1.048 67 V CA -0.145 62.190 62.300 0.058 0.000 0.997 67 V CB 1.743 33.601 31.823 0.059 0.000 0.987 67 V HN 0.081 nan 8.190 nan 0.000 0.477 68 L N 3.575 124.826 121.223 0.047 0.000 2.221 68 L HA 0.469 4.806 4.340 -0.006 0.000 0.202 68 L C 0.865 177.754 176.870 0.032 0.000 1.074 68 L CA 1.044 55.905 54.840 0.036 0.000 0.795 68 L CB 0.105 42.186 42.059 0.036 0.000 0.960 68 L HN 0.789 nan 8.230 nan 0.000 0.458 69 A N -0.381 122.461 122.820 0.037 0.000 2.608 69 A HA 0.704 5.021 4.320 -0.006 0.000 0.292 69 A C -1.556 176.048 177.584 0.033 0.000 1.066 69 A CA -0.418 51.636 52.037 0.028 0.000 0.676 69 A CB 1.314 20.328 19.000 0.023 0.000 1.277 69 A HN -0.007 nan 8.150 nan 0.000 0.413 70 I N 0.970 121.552 120.570 0.020 0.000 2.533 70 I HA 0.577 4.744 4.170 -0.006 0.000 0.290 70 I C -0.184 175.938 176.117 0.008 0.000 1.056 70 I CA -0.474 60.837 61.300 0.018 0.000 1.057 70 I CB 2.290 40.292 38.000 0.003 0.000 1.240 70 I HN 0.551 nan 8.210 nan 0.000 0.423 71 S N 7.925 123.633 115.700 0.013 0.000 2.647 71 S HA 0.567 5.034 4.470 -0.006 0.000 0.300 71 S C -2.724 171.880 174.600 0.006 0.000 1.129 71 S CA -1.482 56.722 58.200 0.007 0.000 1.029 71 S CB 1.594 64.801 63.200 0.011 0.000 1.007 71 S HN 0.318 nan 8.310 nan 0.000 0.484 72 P HA 0.172 nan 4.420 nan 0.000 0.271 72 P C 0.182 177.484 177.300 0.003 0.000 1.216 72 P CA -0.035 63.063 63.100 -0.003 0.000 0.776 72 P CB 0.544 32.236 31.700 -0.012 0.000 0.881 73 T N 0.000 114.558 114.554 0.007 0.000 0.000 73 T HA 0.000 4.346 4.350 -0.006 0.000 0.000 73 T CA 0.000 62.105 62.100 0.009 0.000 0.000 73 T CB 0.000 68.877 68.868 0.015 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000