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_B 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 -0.006 0.000 0.000 3 E CA 0.000 56.398 56.400 -0.003 0.000 0.000 3 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 4 R N 1.795 122.291 120.500 -0.007 0.000 2.679 4 R HA 0.221 4.560 4.340 -0.002 0.000 0.269 4 R C -1.825 174.465 176.300 -0.017 0.000 1.076 4 R CA -1.257 54.837 56.100 -0.009 0.000 1.160 4 R CB 0.124 30.419 30.300 -0.008 0.000 1.054 4 R HN -0.097 nan 8.270 nan 0.000 0.507 5 P HA -0.226 nan 4.420 nan 0.000 0.217 5 P C 0.998 178.264 177.300 -0.056 0.000 1.162 5 P CA 1.535 64.617 63.100 -0.030 0.000 0.901 5 P CB 0.090 31.779 31.700 -0.019 0.000 0.793 6 L N -1.243 119.952 121.223 -0.046 0.000 2.201 6 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 6 L C 1.919 178.751 176.870 -0.063 0.000 1.105 6 L CA 1.223 56.020 54.840 -0.072 0.000 0.775 6 L CB -0.809 41.252 42.059 0.003 0.000 0.913 6 L HN -0.005 nan 8.230 nan 0.000 0.440 7 D N -0.273 120.113 120.400 -0.023 0.000 2.097 7 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 7 D C 2.343 178.648 176.300 0.007 0.000 0.984 7 D CA 1.150 55.157 54.000 0.011 0.000 0.826 7 D CB -0.227 40.575 40.800 0.005 0.000 0.973 7 D HN 0.074 nan 8.370 nan 0.000 0.460 8 V N 1.757 121.653 119.914 -0.030 0.000 2.295 8 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 8 V C 2.469 178.510 176.094 -0.088 0.000 1.049 8 V CA 1.014 63.288 62.300 -0.043 0.000 1.024 8 V CB -0.301 31.498 31.823 -0.041 0.000 0.648 8 V HN 0.165 nan 8.190 nan 0.000 0.447 9 I N 0.085 120.558 120.570 -0.162 0.000 2.179 9 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 9 I C 2.423 178.330 176.117 -0.349 0.000 1.088 9 I CA 2.181 63.299 61.300 -0.303 0.000 1.357 9 I CB -1.574 36.124 38.000 -0.503 0.000 1.051 9 I HN 0.449 nan 8.210 nan 0.000 0.409 10 H N 1.829 120.680 119.070 -0.365 0.000 2.352 10 H HA -0.094 4.460 4.556 -0.003 0.000 0.299 10 H C 2.269 177.578 175.328 -0.031 0.000 1.097 10 H CA 1.776 57.748 56.048 -0.126 0.000 1.311 10 H CB 0.039 29.815 29.762 0.024 0.000 1.377 10 H HN 0.181 nan 8.280 nan 0.000 0.504 11 R N -0.357 120.107 120.500 -0.060 0.000 2.237 11 R HA -0.007 4.332 4.340 -0.002 0.000 0.219 11 R C 1.640 177.879 176.300 -0.101 0.000 1.080 11 R CA 1.066 57.121 56.100 -0.075 0.000 0.995 11 R CB 0.137 30.433 30.300 -0.008 0.000 0.875 11 R HN 0.249 nan 8.270 nan 0.000 0.462 12 S N 0.765 116.398 115.700 -0.112 0.000 2.593 12 S HA 0.132 4.601 4.470 -0.002 0.000 0.217 12 S C 0.700 175.255 174.600 -0.075 0.000 0.966 12 S CA -0.139 58.012 58.200 -0.081 0.000 0.914 12 S CB 0.057 63.212 63.200 -0.075 0.000 0.776 12 S HN 0.166 nan 8.310 nan 0.000 0.523 13 L N 2.387 123.545 121.223 -0.108 0.000 2.543 13 L HA -0.011 4.327 4.340 -0.002 0.000 0.285 13 L C 1.044 177.886 176.870 -0.046 0.000 1.236 13 L CA 0.340 55.142 54.840 -0.064 0.000 0.871 13 L CB -0.043 41.954 42.059 -0.103 0.000 1.121 13 L HN 0.179 nan 8.230 nan 0.000 0.501 14 D N 0.450 120.839 120.400 -0.018 0.000 3.059 14 D HA -0.190 4.449 4.640 -0.002 0.000 0.220 14 D C -0.391 175.903 176.300 -0.009 0.000 1.169 14 D CA 1.414 55.408 54.000 -0.011 0.000 0.902 14 D CB -0.172 40.620 40.800 -0.014 0.000 1.116 14 D HN 0.504 nan 8.370 nan 0.000 0.417 15 K N 0.084 120.477 120.400 -0.012 0.000 2.340 15 K HA 0.423 4.742 4.320 -0.002 0.000 0.244 15 K C -0.661 175.939 176.600 0.000 0.000 0.973 15 K CA -1.018 55.264 56.287 -0.008 0.000 0.828 15 K CB 1.301 33.791 32.500 -0.017 0.000 1.226 15 K HN -0.024 nan 8.250 nan 0.000 0.437 16 D N 1.636 122.040 120.400 0.006 0.000 2.425 16 D HA 0.180 4.819 4.640 -0.002 0.000 0.247 16 D C -0.740 175.569 176.300 0.015 0.000 1.147 16 D CA -0.041 53.969 54.000 0.016 0.000 0.879 16 D CB 0.702 41.513 40.800 0.018 0.000 1.179 16 D HN 0.320 nan 8.370 nan 0.000 0.456 17 V N 1.418 121.347 119.914 0.025 0.000 3.130 17 V HA 0.683 4.802 4.120 -0.002 0.000 0.310 17 V C -1.289 174.834 176.094 0.048 0.000 1.158 17 V CA -1.209 61.106 62.300 0.025 0.000 1.029 17 V CB 1.682 33.513 31.823 0.014 0.000 1.057 17 V HN 0.447 nan 8.190 nan 0.000 0.436 18 L N 2.754 124.005 121.223 0.047 0.000 2.305 18 L HA 0.803 5.142 4.340 -0.002 0.000 0.284 18 L C -0.696 176.221 176.870 0.078 0.000 1.013 18 L CA -0.253 54.628 54.840 0.068 0.000 0.819 18 L CB 1.632 43.720 42.059 0.049 0.000 1.227 18 L HN 0.641 nan 8.230 nan 0.000 0.417 19 V N 7.002 126.992 119.914 0.126 0.000 2.313 19 V HA 0.417 4.536 4.120 -0.002 0.000 0.278 19 V C 0.269 176.457 176.094 0.156 0.000 1.017 19 V CA -0.415 61.966 62.300 0.135 0.000 0.823 19 V CB 1.039 32.959 31.823 0.162 0.000 1.010 19 V HN 0.612 nan 8.190 nan 0.000 0.443 20 I N 5.940 126.574 120.570 0.106 0.000 2.342 20 I HA 0.325 4.494 4.170 -0.002 0.000 0.291 20 I C -0.424 175.756 176.117 0.105 0.000 1.010 20 I CA -0.329 61.029 61.300 0.095 0.000 1.308 20 I CB 1.215 39.253 38.000 0.062 0.000 1.400 20 I HN 0.324 nan 8.210 nan 0.000 0.488 21 L N 6.686 127.982 121.223 0.122 0.000 2.332 21 L HA 0.362 4.701 4.340 -0.002 0.000 0.269 21 L C 0.243 177.173 176.870 0.099 0.000 1.016 21 L CA -0.754 54.155 54.840 0.115 0.000 0.809 21 L CB 1.333 43.473 42.059 0.134 0.000 1.280 21 L HN 0.479 nan 8.230 nan 0.000 0.447 22 K N 2.107 122.553 120.400 0.077 0.000 2.228 22 K HA 0.253 4.572 4.320 -0.002 0.000 0.284 22 K C -0.295 176.360 176.600 0.092 0.000 1.088 22 K CA -0.177 56.151 56.287 0.069 0.000 0.941 22 K CB 0.617 33.144 32.500 0.046 0.000 1.158 22 K HN 0.431 nan 8.250 nan 0.000 0.438 23 K N 1.043 121.526 120.400 0.138 0.000 1.461 23 K HA -0.001 4.318 4.320 -0.002 0.000 0.100 23 K C 0.629 177.377 176.600 0.247 0.000 2.240 23 K CA 0.798 57.228 56.287 0.237 0.000 0.985 23 K CB 0.100 32.807 32.500 0.344 0.000 2.432 23 K HN 0.848 nan 8.250 nan 0.000 0.342 24 G N 1.336 110.216 108.800 0.134 0.000 2.176 24 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.232 24 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.232 24 G C -0.060 174.780 174.900 -0.100 0.000 0.986 24 G CA 0.231 45.326 45.100 -0.008 0.000 0.643 24 G HN 0.081 nan 8.290 nan 0.000 0.522 25 F N 1.703 121.625 119.950 -0.046 0.000 2.399 25 F HA 0.667 5.195 4.527 0.001 0.000 0.328 25 F C 0.789 176.536 175.800 -0.089 0.000 1.084 25 F CA 0.081 58.028 58.000 -0.090 0.000 1.053 25 F CB 1.322 40.257 39.000 -0.110 0.000 1.209 25 F HN 0.411 nan 8.300 nan 0.000 0.502 26 E N 0.523 120.746 120.200 0.038 0.000 2.437 26 E HA 0.514 4.862 4.350 -0.002 0.000 0.280 26 E C -2.064 174.465 176.600 -0.117 0.000 1.044 26 E CA -0.913 55.498 56.400 0.018 0.000 0.826 26 E CB 2.111 31.835 29.700 0.041 0.000 1.358 26 E HN 0.337 nan 8.360 nan 0.000 0.459 27 F N 0.079 120.085 119.950 0.093 0.000 2.546 27 F HA 0.585 5.108 4.527 -0.006 0.000 0.320 27 F C 0.106 175.946 175.800 0.066 0.000 1.076 27 F CA -0.780 57.275 58.000 0.090 0.000 0.928 27 F CB 2.336 41.377 39.000 0.068 0.000 1.189 27 F HN 0.142 nan 8.300 nan 0.000 0.465 28 R N 1.554 122.219 120.500 0.275 0.000 2.575 28 R HA 0.783 5.122 4.340 -0.002 0.000 0.293 28 R C -0.558 175.835 176.300 0.157 0.000 0.983 28 R CA -0.975 55.222 56.100 0.163 0.000 0.887 28 R CB 2.143 32.505 30.300 0.104 0.000 1.184 28 R HN 0.906 nan 8.270 nan 0.000 0.445 29 G N 1.274 110.139 108.800 0.108 0.000 2.430 29 G HA2 0.191 4.150 3.960 -0.002 0.000 0.300 29 G HA3 0.191 4.150 3.960 -0.002 0.000 0.300 29 G C -1.785 173.146 174.900 0.053 0.000 1.330 29 G CA -0.955 44.196 45.100 0.086 0.000 0.813 29 G HN 0.420 nan 8.290 nan 0.000 0.487 30 R N 0.016 120.541 120.500 0.041 0.000 2.221 30 R HA 0.508 4.847 4.340 -0.002 0.000 0.327 30 R C -0.475 175.837 176.300 0.020 0.000 1.033 30 R CA -0.647 55.468 56.100 0.026 0.000 0.887 30 R CB 0.794 31.107 30.300 0.023 0.000 1.057 30 R HN 0.459 nan 8.270 nan 0.000 0.455 31 L N 7.502 128.734 121.223 0.015 0.000 2.433 31 L HA 0.155 4.494 4.340 -0.002 0.000 0.275 31 L C 0.568 177.454 176.870 0.026 0.000 1.128 31 L CA 0.569 55.420 54.840 0.019 0.000 0.875 31 L CB 0.714 42.780 42.059 0.011 0.000 1.171 31 L HN 0.826 nan 8.230 nan 0.000 0.463 32 I N 1.755 122.344 120.570 0.032 0.000 4.154 32 I HA 0.662 4.831 4.170 -0.002 0.000 0.334 32 I C 0.542 176.684 176.117 0.041 0.000 1.371 32 I CA 0.074 61.391 61.300 0.028 0.000 1.110 32 I CB 0.182 38.190 38.000 0.012 0.000 1.085 32 I HN 0.625 nan 8.210 nan 0.000 0.398 33 G N 1.023 109.872 108.800 0.082 0.000 2.466 33 G HA2 0.522 4.481 3.960 -0.002 0.000 0.291 33 G HA3 0.522 4.481 3.960 -0.002 0.000 0.291 33 G C -1.857 173.146 174.900 0.173 0.000 1.460 33 G CA -0.281 44.861 45.100 0.069 0.000 0.791 33 G HN 0.411 nan 8.290 nan 0.000 0.505 34 Y N -1.202 119.097 120.300 -0.001 0.000 2.814 34 Y HA 0.743 5.290 4.550 -0.004 0.000 0.348 34 Y C -1.546 174.355 175.900 0.001 0.000 1.245 34 Y CA -0.876 57.224 58.100 -0.000 0.000 1.086 34 Y CB 0.956 39.420 38.460 0.006 0.000 1.373 34 Y HN 0.916 nan 8.280 nan 0.000 0.451 35 D N 0.366 120.828 120.400 0.102 0.000 2.636 35 D HA 0.307 4.946 4.640 -0.002 0.000 0.275 35 D C 0.829 177.177 176.300 0.080 0.000 1.130 35 D CA -0.424 53.561 54.000 -0.024 0.000 1.031 35 D CB 0.775 41.556 40.800 -0.031 0.000 1.451 35 D HN 0.947 nan 8.370 nan 0.000 0.505 36 I N -2.265 118.240 120.570 -0.107 0.000 2.530 36 I HA -0.185 3.984 4.170 -0.002 0.000 0.257 36 I C 0.766 176.771 176.117 -0.186 0.000 1.179 36 I CA 1.043 62.248 61.300 -0.157 0.000 1.440 36 I CB -0.582 37.250 38.000 -0.279 0.000 1.087 36 I HN 0.266 nan 8.210 nan 0.000 0.440 37 H N 1.570 120.675 119.070 0.059 0.000 2.539 37 H HA 0.259 4.816 4.556 0.002 0.000 0.267 37 H C 0.748 176.104 175.328 0.046 0.000 0.982 37 H CA 0.141 56.213 56.048 0.040 0.000 1.146 37 H CB 0.410 30.186 29.762 0.023 0.000 1.382 37 H HN 0.299 nan 8.280 nan 0.000 0.577 38 L N 0.414 121.721 121.223 0.140 0.000 4.351 38 L HA -0.235 4.104 4.340 -0.002 0.000 0.410 38 L C -0.193 176.739 176.870 0.104 0.000 1.150 38 L CA 0.260 55.166 54.840 0.111 0.000 0.961 38 L CB -2.112 39.988 42.059 0.068 0.000 2.130 38 L HN 0.292 nan 8.230 nan 0.000 0.787 39 N N 0.360 119.134 118.700 0.123 0.000 2.530 39 N HA 0.667 5.406 4.740 -0.002 0.000 0.273 39 N C 0.179 175.738 175.510 0.082 0.000 1.173 39 N CA 0.331 53.426 53.050 0.075 0.000 0.967 39 N CB 1.724 40.254 38.487 0.072 0.000 1.109 39 N HN 0.221 nan 8.380 nan 0.000 0.453 40 V N -1.245 118.689 119.914 0.033 0.000 3.040 40 V HA 0.701 4.820 4.120 -0.002 0.000 0.312 40 V C -0.350 175.733 176.094 -0.018 0.000 1.115 40 V CA -0.904 61.424 62.300 0.046 0.000 0.998 40 V CB 1.910 33.755 31.823 0.037 0.000 1.042 40 V HN 0.209 nan 8.190 nan 0.000 0.433 41 V N 3.429 123.343 119.914 0.000 0.000 2.495 41 V HA 0.597 4.716 4.120 -0.002 0.000 0.298 41 V C -0.304 175.771 176.094 -0.032 0.000 1.031 41 V CA -0.392 61.885 62.300 -0.038 0.000 0.871 41 V CB 1.382 33.192 31.823 -0.022 0.000 0.988 41 V HN 0.804 nan 8.190 nan 0.000 0.432 42 L N 3.710 124.894 121.223 -0.065 0.000 2.354 42 L HA 0.932 5.271 4.340 -0.002 0.000 0.269 42 L C 0.049 176.913 176.870 -0.010 0.000 1.005 42 L CA -0.679 54.142 54.840 -0.032 0.000 0.819 42 L CB 2.093 44.126 42.059 -0.045 0.000 1.311 42 L HN 0.723 nan 8.230 nan 0.000 0.423 43 A N 0.614 123.444 122.820 0.017 0.000 2.356 43 A HA 0.607 4.926 4.320 -0.002 0.000 0.323 43 A C -0.569 177.047 177.584 0.053 0.000 1.119 43 A CA -0.397 51.659 52.037 0.032 0.000 0.790 43 A CB 0.836 19.850 19.000 0.023 0.000 1.273 43 A HN 0.862 nan 8.150 nan 0.000 0.452 44 D N -0.670 119.770 120.400 0.067 0.000 2.737 44 D HA -0.139 4.500 4.640 -0.002 0.000 0.238 44 D C 0.269 176.630 176.300 0.102 0.000 1.157 44 D CA 1.520 55.565 54.000 0.074 0.000 0.694 44 D CB -1.286 39.544 40.800 0.050 0.000 1.021 44 D HN 1.022 nan 8.370 nan 0.000 0.420 45 A N 0.577 123.491 122.820 0.156 0.000 2.282 45 A HA 0.667 4.986 4.320 -0.002 0.000 0.319 45 A C 0.296 178.055 177.584 0.292 0.000 1.121 45 A CA -0.420 51.754 52.037 0.229 0.000 0.836 45 A CB 1.392 20.540 19.000 0.248 0.000 1.146 45 A HN 0.137 nan 8.150 nan 0.000 0.494 46 E N 0.534 120.922 120.200 0.313 0.000 2.256 46 E HA 0.375 4.724 4.350 -0.002 0.000 0.268 46 E C -1.139 175.628 176.600 0.278 0.000 0.877 46 E CA -0.395 56.148 56.400 0.238 0.000 0.757 46 E CB 2.249 32.020 29.700 0.117 0.000 1.183 46 E HN 0.701 nan 8.360 nan 0.000 0.418 47 M N 3.960 123.673 119.600 0.189 0.000 2.113 47 M HA 0.382 4.861 4.480 -0.002 0.000 0.352 47 M C -1.550 174.710 176.300 -0.067 0.000 1.170 47 M CA -0.626 54.616 55.300 -0.096 0.000 1.053 47 M CB 0.420 33.000 32.600 -0.033 0.000 1.601 47 M HN 0.454 nan 8.290 nan 0.000 0.459 48 I N 4.503 125.003 120.570 -0.117 0.000 2.404 48 I HA 0.333 4.502 4.170 -0.002 0.000 0.293 48 I C -0.336 175.663 176.117 -0.197 0.000 0.992 48 I CA -0.006 61.232 61.300 -0.103 0.000 1.149 48 I CB 1.875 39.830 38.000 -0.075 0.000 1.315 48 I HN 0.630 nan 8.210 nan 0.000 0.446 49 Q N 5.888 125.509 119.800 -0.299 0.000 2.347 49 Q HA 0.277 4.616 4.340 -0.002 0.000 0.265 49 Q C -1.274 174.471 176.000 -0.425 0.000 1.024 49 Q CA -0.389 55.009 55.803 -0.674 0.000 0.731 49 Q CB 0.853 29.154 28.738 -0.728 0.000 1.245 49 Q HN 0.672 nan 8.270 nan 0.000 0.472 50 D N 3.587 123.759 120.400 -0.381 0.000 2.716 50 D HA -0.189 4.450 4.640 -0.002 0.000 0.239 50 D C 0.644 176.855 176.300 -0.148 0.000 1.125 50 D CA 1.523 55.388 54.000 -0.225 0.000 0.681 50 D CB -1.241 39.437 40.800 -0.203 0.000 1.070 50 D HN 1.128 nan 8.370 nan 0.000 0.432 51 G N 0.264 108.986 108.800 -0.130 0.000 2.184 51 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.264 51 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.264 51 G C 0.105 174.960 174.900 -0.075 0.000 0.975 51 G CA 0.868 45.917 45.100 -0.084 0.000 0.642 51 G HN 0.652 nan 8.290 nan 0.000 0.536 52 E N -0.073 120.069 120.200 -0.096 0.000 2.222 52 E HA 0.549 4.898 4.350 -0.002 0.000 0.267 52 E C 0.076 176.635 176.600 -0.069 0.000 0.884 52 E CA -0.902 55.454 56.400 -0.073 0.000 0.764 52 E CB 1.898 31.555 29.700 -0.073 0.000 1.169 52 E HN 0.118 nan 8.360 nan 0.000 0.413 53 V N 5.188 125.076 119.914 -0.043 0.000 2.479 53 V HA 0.011 4.130 4.120 -0.002 0.000 0.281 53 V C 1.116 177.191 176.094 -0.031 0.000 1.031 53 V CA 0.171 62.452 62.300 -0.031 0.000 1.038 53 V CB 0.756 32.569 31.823 -0.018 0.000 0.981 53 V HN 0.686 nan 8.190 nan 0.000 0.478 54 V N 1.695 121.596 119.914 -0.022 0.000 3.605 54 V HA 0.490 4.609 4.120 -0.002 0.000 0.284 54 V C 0.369 176.450 176.094 -0.022 0.000 1.386 54 V CA 0.301 62.596 62.300 -0.009 0.000 1.053 54 V CB -0.321 31.519 31.823 0.028 0.000 0.857 54 V HN 0.779 nan 8.190 nan 0.000 0.436 55 K N 0.132 120.502 120.400 -0.050 0.000 2.625 55 K HA 0.593 4.912 4.320 -0.002 0.000 0.284 55 K C -1.447 175.006 176.600 -0.246 0.000 0.984 55 K CA -0.678 55.506 56.287 -0.172 0.000 0.865 55 K CB 2.350 34.730 32.500 -0.200 0.000 1.468 55 K HN 0.213 nan 8.250 nan 0.000 0.407 56 R N 1.688 121.937 120.500 -0.419 0.000 2.750 56 R HA 0.496 4.835 4.340 -0.002 0.000 0.281 56 R C -1.462 174.531 176.300 -0.512 0.000 0.972 56 R CA -0.886 55.042 56.100 -0.287 0.000 0.912 56 R CB 1.628 31.861 30.300 -0.112 0.000 1.187 56 R HN 0.475 nan 8.270 nan 0.000 0.464 57 Y N -1.497 118.855 120.300 0.086 0.000 2.504 57 Y HA 0.288 4.838 4.550 0.001 0.000 0.344 57 Y C 1.096 177.022 175.900 0.043 0.000 1.023 57 Y CA -0.857 57.282 58.100 0.065 0.000 1.020 57 Y CB 2.112 40.617 38.460 0.074 0.000 1.282 57 Y HN 0.824 nan 8.280 nan 0.000 0.454 58 G N 1.200 110.104 108.800 0.174 0.000 2.394 58 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.215 58 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.215 58 G C 0.028 174.982 174.900 0.090 0.000 1.165 58 G CA 0.563 45.725 45.100 0.102 0.000 0.784 58 G HN 0.394 nan 8.290 nan 0.000 0.535 59 K N -0.758 119.697 120.400 0.091 0.000 2.543 59 K HA 0.609 4.928 4.320 -0.002 0.000 0.255 59 K C -2.187 174.403 176.600 -0.016 0.000 0.934 59 K CA -0.769 55.536 56.287 0.032 0.000 0.810 59 K CB 2.168 34.676 32.500 0.014 0.000 1.315 59 K HN 0.068 nan 8.250 nan 0.000 0.433 60 I N 3.349 123.862 120.570 -0.095 0.000 2.656 60 I HA 0.362 4.531 4.170 -0.002 0.000 0.292 60 I C -1.559 174.419 176.117 -0.232 0.000 1.144 60 I CA -0.905 60.257 61.300 -0.229 0.000 1.038 60 I CB 2.072 39.800 38.000 -0.452 0.000 1.244 60 I HN 0.318 nan 8.210 nan 0.000 0.420 61 V N 7.824 127.608 119.914 -0.216 0.000 2.370 61 V HA 0.422 4.541 4.120 -0.002 0.000 0.279 61 V C -0.045 175.917 176.094 -0.220 0.000 1.029 61 V CA -0.499 61.700 62.300 -0.168 0.000 0.870 61 V CB 1.205 32.965 31.823 -0.105 0.000 0.984 61 V HN 0.552 nan 8.190 nan 0.000 0.451 62 I N 2.332 122.769 120.570 -0.222 0.000 2.404 62 I HA 0.654 4.823 4.170 -0.002 0.000 0.293 62 I C 0.104 176.164 176.117 -0.096 0.000 0.992 62 I CA -0.711 60.456 61.300 -0.220 0.000 1.149 62 I CB 1.213 39.023 38.000 -0.316 0.000 1.315 62 I HN 0.418 nan 8.210 nan 0.000 0.446 63 R N 4.104 124.566 120.500 -0.064 0.000 2.347 63 R HA 0.248 4.587 4.340 -0.002 0.000 0.304 63 R C 1.346 177.647 176.300 0.001 0.000 1.072 63 R CA 0.265 56.352 56.100 -0.023 0.000 0.980 63 R CB 1.311 31.596 30.300 -0.027 0.000 0.986 63 R HN 1.026 nan 8.270 nan 0.000 0.448 64 G N 1.961 110.777 108.800 0.026 0.000 2.479 64 G HA2 -0.310 3.648 3.960 -0.002 0.000 0.220 64 G HA3 -0.310 3.648 3.960 -0.002 0.000 0.220 64 G C 0.969 175.889 174.900 0.034 0.000 1.115 64 G CA 0.757 45.881 45.100 0.040 0.000 0.757 64 G HN 0.699 nan 8.290 nan 0.000 0.560 65 D N 0.595 121.007 120.400 0.020 0.000 2.265 65 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 65 D C 1.969 178.279 176.300 0.016 0.000 0.977 65 D CA 0.913 54.921 54.000 0.013 0.000 0.871 65 D CB -0.069 40.728 40.800 -0.005 0.000 0.925 65 D HN 0.283 nan 8.370 nan 0.000 0.485 66 N N -0.406 118.306 118.700 0.021 0.000 2.280 66 N HA 0.018 4.757 4.740 -0.002 0.000 0.192 66 N C -0.395 175.143 175.510 0.046 0.000 1.109 66 N CA 0.022 53.089 53.050 0.029 0.000 0.855 66 N CB 1.218 39.723 38.487 0.031 0.000 0.974 66 N HN 0.076 nan 8.380 nan 0.000 0.482 67 V N 2.304 122.246 119.914 0.046 0.000 2.530 67 V HA 0.045 4.164 4.120 -0.002 0.000 0.282 67 V C 1.350 177.472 176.094 0.047 0.000 1.048 67 V CA -0.237 62.096 62.300 0.055 0.000 0.997 67 V CB 1.744 33.597 31.823 0.050 0.000 0.987 67 V HN 0.058 nan 8.190 nan 0.000 0.477 68 L N 5.170 126.424 121.223 0.051 0.000 2.145 68 L HA 0.612 4.950 4.340 -0.002 0.000 0.201 68 L C 0.755 177.646 176.870 0.035 0.000 1.075 68 L CA 1.776 56.640 54.840 0.041 0.000 0.773 68 L CB -0.049 42.036 42.059 0.044 0.000 0.936 68 L HN 0.796 nan 8.230 nan 0.000 0.451 69 A N -1.255 121.588 122.820 0.039 0.000 2.601 69 A HA 0.645 4.964 4.320 -0.002 0.000 0.291 69 A C -1.513 176.091 177.584 0.033 0.000 1.075 69 A CA -0.485 51.570 52.037 0.029 0.000 0.671 69 A CB 0.736 19.751 19.000 0.024 0.000 1.277 69 A HN 0.017 nan 8.150 nan 0.000 0.417 70 I N 0.819 121.401 120.570 0.020 0.000 2.533 70 I HA 0.565 4.734 4.170 -0.002 0.000 0.290 70 I C -0.225 175.897 176.117 0.007 0.000 1.056 70 I CA -0.512 60.798 61.300 0.017 0.000 1.057 70 I CB 2.276 40.276 38.000 0.000 0.000 1.240 70 I HN 0.539 nan 8.210 nan 0.000 0.423 71 S N 7.604 123.312 115.700 0.013 0.000 2.605 71 S HA 0.579 5.048 4.470 -0.002 0.000 0.308 71 S C -2.721 171.882 174.600 0.004 0.000 1.113 71 S CA -1.503 56.701 58.200 0.007 0.000 1.049 71 S CB 1.633 64.840 63.200 0.012 0.000 1.001 71 S HN 0.313 nan 8.310 nan 0.000 0.480 72 P HA 0.193 nan 4.420 nan 0.000 0.276 72 P C 0.165 177.465 177.300 0.001 0.000 1.235 72 P CA -0.107 62.989 63.100 -0.006 0.000 0.772 72 P CB 0.696 32.386 31.700 -0.016 0.000 0.871 73 T N 0.000 114.557 114.554 0.005 0.000 0.000 73 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 73 T CA 0.000 62.104 62.100 0.007 0.000 0.000 73 T CB 0.000 68.876 68.868 0.013 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000