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 2vhm_1_3 DATA FIRST_RESID 1 DATA SEQUENCE PKIKTVRGAA KRFKKTGKGG FKHKHANLRH ILTKKATKRK RHLRPKAMVS DATA SEQUENCE KGDLGLVIAC LPYA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.107 63.100 0.011 0.000 0.800 1 P CB 0.000 31.704 31.700 0.007 0.000 0.726 2 K N 2.414 122.823 120.400 0.015 0.000 2.740 2 K HA 0.439 4.759 4.320 -0.000 0.000 0.246 2 K C -0.973 175.637 176.600 0.016 0.000 1.021 2 K CA -0.222 56.075 56.287 0.017 0.000 1.021 2 K CB 0.955 33.469 32.500 0.024 0.000 1.233 2 K HN 0.602 nan 8.250 nan 0.000 0.497 3 I N 4.369 124.943 120.570 0.007 0.000 2.416 3 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 3 I C 0.732 176.850 176.117 0.001 0.000 1.051 3 I CA -0.113 61.186 61.300 -0.001 0.000 1.375 3 I CB 0.656 38.651 38.000 -0.009 0.000 1.407 3 I HN 0.278 nan 8.210 nan 0.000 0.516 4 K N 4.424 124.823 120.400 -0.002 0.000 2.404 4 K HA 0.218 4.538 4.320 -0.000 0.000 0.257 4 K C -0.021 176.573 176.600 -0.010 0.000 1.026 4 K CA -0.574 55.717 56.287 0.007 0.000 0.951 4 K CB 1.251 33.769 32.500 0.029 0.000 1.203 4 K HN 0.494 nan 8.250 nan 0.000 0.446 5 T N 3.009 117.558 114.554 -0.008 0.000 2.357 5 T HA -0.089 4.261 4.350 -0.000 0.000 0.212 5 T C 1.331 176.007 174.700 -0.040 0.000 1.167 5 T CA 0.338 62.426 62.100 -0.020 0.000 2.724 5 T CB -0.762 68.100 68.868 -0.009 0.000 0.994 5 T HN 0.475 nan 8.240 nan 0.000 0.380 6 V N 3.912 123.789 119.914 -0.062 0.000 2.794 6 V HA -0.093 4.027 4.120 -0.000 0.000 0.260 6 V C 2.581 178.603 176.094 -0.120 0.000 1.103 6 V CA 1.300 63.538 62.300 -0.103 0.000 1.125 6 V CB -0.827 30.929 31.823 -0.111 0.000 0.702 6 V HN 0.602 nan 8.190 nan 0.000 0.494 7 R N 1.068 121.519 120.500 -0.080 0.000 2.173 7 R HA 0.150 4.490 4.340 -0.000 0.000 0.208 7 R C 2.382 178.647 176.300 -0.059 0.000 1.035 7 R CA 1.086 57.140 56.100 -0.076 0.000 1.004 7 R CB -0.865 29.407 30.300 -0.046 0.000 0.917 7 R HN 0.542 nan 8.270 nan 0.000 0.462 8 G N 0.327 109.106 108.800 -0.035 0.000 2.513 8 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 8 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 8 G C 1.325 176.227 174.900 0.005 0.000 1.160 8 G CA 1.220 46.322 45.100 0.002 0.000 0.767 8 G HN 0.439 nan 8.290 nan 0.000 0.571 9 A N 0.215 122.996 122.820 -0.064 0.000 2.169 9 A HA 0.646 4.966 4.320 -0.000 0.000 0.210 9 A C 2.471 179.776 177.584 -0.464 0.000 1.168 9 A CA 1.232 53.179 52.037 -0.150 0.000 0.813 9 A CB -0.203 18.701 19.000 -0.160 0.000 0.861 9 A HN 0.828 nan 8.150 nan 0.000 0.481 10 A N -0.392 122.225 122.820 -0.339 0.000 2.272 10 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 10 A C 0.952 178.434 177.584 -0.170 0.000 1.183 10 A CA 1.481 53.324 52.037 -0.323 0.000 0.719 10 A CB -0.455 18.435 19.000 -0.185 0.000 0.771 10 A HN 0.479 nan 8.150 nan 0.000 0.484 11 K N -0.162 120.193 120.400 -0.074 0.000 2.565 11 K HA 0.366 4.686 4.320 -0.000 0.000 0.251 11 K C -0.472 176.234 176.600 0.177 0.000 0.956 11 K CA -0.787 55.544 56.287 0.073 0.000 0.809 11 K CB 0.915 33.446 32.500 0.051 0.000 1.267 11 K HN 0.262 nan 8.250 nan 0.000 0.438 12 R N 3.413 124.072 120.500 0.264 0.000 2.164 12 R HA -0.170 4.170 4.340 -0.000 0.000 0.342 12 R C -2.170 174.332 176.300 0.336 0.000 1.144 12 R CA 1.536 57.789 56.100 0.255 0.000 1.018 12 R CB -2.049 28.368 30.300 0.194 0.000 2.924 12 R HN 0.624 nan 8.270 nan 0.000 0.497 13 F N 2.254 122.198 119.950 -0.009 0.000 2.881 13 F HA 0.804 5.331 4.527 -0.000 0.000 0.348 13 F C -1.414 174.268 175.800 -0.197 0.000 1.240 13 F CA -1.136 56.812 58.000 -0.086 0.000 1.130 13 F CB 1.478 40.453 39.000 -0.041 0.000 1.417 13 F HN 0.473 nan 8.300 nan 0.000 0.585 14 K N 3.003 123.083 120.400 -0.533 0.000 2.818 14 K HA 0.289 4.609 4.320 -0.000 0.000 0.287 14 K C -1.885 174.270 176.600 -0.741 0.000 1.061 14 K CA -0.709 55.221 56.287 -0.595 0.000 0.858 14 K CB 2.484 34.704 32.500 -0.466 0.000 1.456 14 K HN 0.870 nan 8.250 nan 0.000 0.364 15 K N 1.743 121.837 120.400 -0.510 0.000 2.507 15 K HA 0.242 4.562 4.320 -0.000 0.000 0.253 15 K C 0.062 176.586 176.600 -0.126 0.000 0.969 15 K CA -0.689 55.395 56.287 -0.338 0.000 0.908 15 K CB 1.529 33.884 32.500 -0.241 0.000 1.127 15 K HN 0.737 nan 8.250 nan 0.000 0.437 16 T N -0.927 113.599 114.554 -0.046 0.000 2.856 16 T HA 0.051 4.401 4.350 -0.000 0.000 0.306 16 T C 1.630 176.330 174.700 -0.001 0.000 1.062 16 T CA 0.005 62.093 62.100 -0.020 0.000 1.083 16 T CB 1.151 70.027 68.868 0.012 0.000 0.984 16 T HN 0.661 nan 8.240 nan 0.000 0.542 17 G N 1.125 109.920 108.800 -0.008 0.000 2.581 17 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 17 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 17 G C 1.543 176.451 174.900 0.014 0.000 1.094 17 G CA 0.593 45.691 45.100 -0.002 0.000 0.736 17 G HN 0.673 nan 8.290 nan 0.000 0.588 18 K N -0.145 120.272 120.400 0.027 0.000 2.186 18 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 18 K C 1.988 178.623 176.600 0.058 0.000 1.052 18 K CA 1.167 57.476 56.287 0.038 0.000 0.965 18 K CB -0.011 32.514 32.500 0.042 0.000 0.746 18 K HN 0.419 nan 8.250 nan 0.000 0.457 19 G N -0.624 108.224 108.800 0.081 0.000 2.541 19 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 19 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 19 G C 0.497 175.543 174.900 0.243 0.000 1.026 19 G CA -0.059 45.123 45.100 0.137 0.000 0.687 19 G HN 0.502 nan 8.290 nan 0.000 0.492 20 G N 1.422 110.338 108.800 0.193 0.000 2.192 20 G HA2 0.390 4.350 3.960 -0.000 0.000 0.258 20 G HA3 0.390 4.350 3.960 -0.000 0.000 0.258 20 G C 0.138 175.252 174.900 0.355 0.000 1.185 20 G CA -0.012 45.237 45.100 0.249 0.000 0.976 20 G HN 0.272 nan 8.290 nan 0.000 0.446 21 F N 1.762 121.737 119.950 0.041 0.000 2.607 21 F HA 0.146 4.673 4.527 -0.000 0.000 0.374 21 F C 1.171 177.032 175.800 0.103 0.000 1.104 21 F CA -0.267 57.718 58.000 -0.025 0.000 1.296 21 F CB 0.865 39.730 39.000 -0.225 0.000 1.085 21 F HN 0.147 nan 8.300 nan 0.000 0.584 22 K N 5.090 125.600 120.400 0.183 0.000 2.231 22 K HA 0.128 4.448 4.320 -0.000 0.000 0.275 22 K C 0.860 177.599 176.600 0.233 0.000 1.105 22 K CA -0.048 56.365 56.287 0.210 0.000 0.931 22 K CB -0.048 32.498 32.500 0.076 0.000 1.296 22 K HN 0.705 nan 8.250 nan 0.000 0.446 23 H N 2.255 121.415 119.070 0.150 0.000 4.447 23 H HA -0.053 4.503 4.556 -0.000 0.000 0.280 23 H C 0.088 175.503 175.328 0.145 0.000 1.046 23 H CA 0.489 56.637 56.048 0.168 0.000 0.928 23 H CB 0.282 30.139 29.762 0.159 0.000 2.073 23 H HN 0.341 nan 8.280 nan 0.000 1.375 24 K N -1.817 118.783 120.400 0.333 0.000 2.931 24 K HA 0.200 4.520 4.320 -0.000 0.000 0.292 24 K C -0.673 176.136 176.600 0.348 0.000 1.077 24 K CA -0.502 55.947 56.287 0.270 0.000 0.829 24 K CB 0.612 33.231 32.500 0.197 0.000 1.488 24 K HN 0.219 nan 8.250 nan 0.000 0.358 25 H N 0.335 119.482 119.070 0.128 0.000 2.296 25 H HA 0.678 5.234 4.556 -0.000 0.000 0.328 25 H C 0.451 175.832 175.328 0.089 0.000 1.162 25 H CA 1.467 57.577 56.048 0.103 0.000 1.717 25 H CB -0.400 29.434 29.762 0.120 0.000 1.514 25 H HN 0.978 nan 8.280 nan 0.000 0.621 26 A N 0.262 123.232 122.820 0.249 0.000 6.624 26 A HA -0.233 4.087 4.320 -0.000 0.000 0.256 26 A C 1.078 178.708 177.584 0.076 0.000 2.105 26 A CA 1.947 54.058 52.037 0.124 0.000 0.727 26 A CB -1.353 17.705 19.000 0.097 0.000 1.026 26 A HN 0.900 nan 8.150 nan 0.000 0.385 27 N N -4.465 114.263 118.700 0.046 0.000 2.460 27 N HA -0.107 4.633 4.740 -0.000 0.000 0.265 27 N C 0.624 176.145 175.510 0.019 0.000 1.637 27 N CA 1.484 54.548 53.050 0.024 0.000 3.244 27 N CB -1.078 37.417 38.487 0.012 0.000 1.542 27 N HN 0.840 nan 8.380 nan 0.000 1.136 28 L N 0.979 122.211 121.223 0.014 0.000 2.453 28 L HA 0.361 4.701 4.340 -0.000 0.000 0.190 28 L C -0.220 176.641 176.870 -0.016 0.000 1.093 28 L CA 0.154 54.995 54.840 0.003 0.000 0.834 28 L CB -0.325 41.734 42.059 -0.000 0.000 1.090 28 L HN 0.245 nan 8.230 nan 0.000 0.489 29 R N 1.462 121.928 120.500 -0.057 0.000 3.292 29 R HA -0.254 4.086 4.340 -0.000 0.000 0.196 29 R C 0.270 176.501 176.300 -0.115 0.000 0.751 29 R CA 0.540 56.532 56.100 -0.180 0.000 0.961 29 R CB -1.836 28.339 30.300 -0.208 0.000 1.003 29 R HN 0.496 nan 8.270 nan 0.000 0.353 30 H N -0.678 118.390 119.070 -0.003 0.000 4.492 30 H HA -0.232 4.324 4.556 -0.000 0.000 0.142 30 H C 1.112 176.441 175.328 0.002 0.000 0.772 30 H CA 1.699 57.745 56.048 -0.003 0.000 1.239 30 H CB -1.003 28.754 29.762 -0.008 0.000 0.868 30 H HN 0.540 nan 8.280 nan 0.000 0.450 31 I N -0.018 120.608 120.570 0.093 0.000 2.400 31 I HA 0.144 4.314 4.170 -0.000 0.000 0.248 31 I C 0.824 176.966 176.117 0.043 0.000 1.109 31 I CA 1.062 62.398 61.300 0.060 0.000 1.425 31 I CB 0.553 38.578 38.000 0.041 0.000 1.094 31 I HN 0.250 nan 8.210 nan 0.000 0.425 32 L N -0.163 121.080 121.223 0.032 0.000 4.439 32 L HA 0.077 4.417 4.340 -0.000 0.000 0.261 32 L C -0.372 176.505 176.870 0.012 0.000 1.052 32 L CA 0.498 55.351 54.840 0.022 0.000 1.191 32 L CB 0.349 42.420 42.059 0.019 0.000 1.969 32 L HN 0.294 nan 8.230 nan 0.000 0.580 33 T N -0.184 114.374 114.554 0.007 0.000 3.029 33 T HA 0.061 4.411 4.350 -0.000 0.000 0.256 33 T C 1.319 176.019 174.700 -0.000 0.000 0.914 33 T CA 0.453 62.551 62.100 -0.003 0.000 0.880 33 T CB 0.737 69.592 68.868 -0.022 0.000 1.246 33 T HN 0.561 nan 8.240 nan 0.000 0.523 34 K N 2.469 122.872 120.400 0.004 0.000 2.091 34 K HA -0.282 4.038 4.320 -0.000 0.000 0.225 34 K C 0.555 177.157 176.600 0.003 0.000 1.028 34 K CA 1.893 58.183 56.287 0.005 0.000 0.965 34 K CB -0.437 32.068 32.500 0.007 0.000 0.786 34 K HN 0.409 nan 8.250 nan 0.000 0.459 35 K N 0.257 120.659 120.400 0.003 0.000 2.319 35 K HA 0.249 4.569 4.320 -0.000 0.000 0.265 35 K C -0.138 176.464 176.600 0.004 0.000 1.000 35 K CA 0.688 56.977 56.287 0.004 0.000 0.943 35 K CB 0.531 33.034 32.500 0.004 0.000 0.950 35 K HN 0.531 nan 8.250 nan 0.000 0.485 36 A N 1.004 123.826 122.820 0.004 0.000 2.279 36 A HA -0.150 4.170 4.320 -0.000 0.000 0.262 36 A C 1.128 178.716 177.584 0.007 0.000 1.368 36 A CA 0.699 52.740 52.037 0.006 0.000 0.710 36 A CB -2.413 16.591 19.000 0.006 0.000 1.160 36 A HN 1.008 nan 8.150 nan 0.000 0.321 37 T N -0.185 114.373 114.554 0.007 0.000 2.595 37 T HA -0.232 4.118 4.350 -0.000 0.000 0.264 37 T C 1.769 176.477 174.700 0.013 0.000 1.058 37 T CA 1.951 64.057 62.100 0.009 0.000 1.166 37 T CB -0.238 68.635 68.868 0.008 0.000 0.863 37 T HN 0.782 nan 8.240 nan 0.000 0.415 38 K N 1.142 121.549 120.400 0.012 0.000 2.044 38 K HA -0.033 4.287 4.320 -0.000 0.000 0.210 38 K C 2.611 179.223 176.600 0.019 0.000 1.049 38 K CA 1.190 57.485 56.287 0.013 0.000 0.927 38 K CB -0.583 31.922 32.500 0.009 0.000 0.713 38 K HN 0.158 nan 8.250 nan 0.000 0.443 39 R N 0.753 121.263 120.500 0.017 0.000 2.134 39 R HA -0.175 4.165 4.340 -0.000 0.000 0.248 39 R C 2.257 178.579 176.300 0.036 0.000 1.143 39 R CA 1.732 57.846 56.100 0.023 0.000 0.957 39 R CB -0.619 29.690 30.300 0.016 0.000 0.867 39 R HN 0.310 nan 8.270 nan 0.000 0.441 40 K N 0.172 120.591 120.400 0.031 0.000 2.209 40 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 40 K C 1.656 178.305 176.600 0.081 0.000 1.048 40 K CA 0.678 56.988 56.287 0.039 0.000 0.940 40 K CB -0.039 32.468 32.500 0.013 0.000 0.729 40 K HN -0.186 nan 8.250 nan 0.000 0.451 41 R N 0.638 121.176 120.500 0.065 0.000 2.438 41 R HA -0.206 4.134 4.340 -0.000 0.000 0.227 41 R C 0.940 177.283 176.300 0.071 0.000 1.153 41 R CA 1.670 57.809 56.100 0.066 0.000 1.059 41 R CB -1.375 28.938 30.300 0.022 0.000 0.831 41 R HN 0.601 nan 8.270 nan 0.000 0.487 42 H N -2.472 116.616 119.070 0.029 0.000 2.814 42 H HA -0.399 4.157 4.556 -0.000 0.000 0.088 42 H C 0.182 175.495 175.328 -0.024 0.000 0.571 42 H CA 1.965 58.035 56.048 0.037 0.000 1.713 42 H CB -0.859 28.902 29.762 -0.001 0.000 1.973 42 H HN 0.155 nan 8.280 nan 0.000 0.929 43 L N -0.937 119.568 121.223 -1.196 0.000 6.983 43 L HA -0.151 4.189 4.340 -0.000 0.000 0.053 43 L C 0.176 176.368 176.870 -1.130 0.000 2.415 43 L CA 1.687 55.956 54.840 -0.951 0.000 1.311 43 L CB -1.730 40.026 42.059 -0.505 0.000 3.055 43 L HN 0.816 nan 8.230 nan 0.000 1.178 44 R N -0.425 119.719 120.500 -0.593 0.000 3.971 44 R HA 0.368 4.707 4.340 -0.000 0.000 0.243 44 R C -2.548 173.631 176.300 -0.201 0.000 1.054 44 R CA -0.933 55.042 56.100 -0.209 0.000 1.243 44 R CB 1.093 31.321 30.300 -0.120 0.000 1.244 44 R HN 0.314 nan 8.270 nan 0.000 0.547 45 P HA -0.166 nan 4.420 nan 0.000 0.275 45 P C -0.702 176.606 177.300 0.013 0.000 1.195 45 P CA 0.463 63.568 63.100 0.009 0.000 0.779 45 P CB 0.562 32.320 31.700 0.096 0.000 0.793 46 K N -0.095 120.364 120.400 0.098 0.000 2.228 46 K HA 0.786 5.106 4.320 -0.000 0.000 0.261 46 K C -1.312 175.277 176.600 -0.018 0.000 0.941 46 K CA -0.662 55.666 56.287 0.067 0.000 0.792 46 K CB 1.378 33.903 32.500 0.042 0.000 1.495 46 K HN 0.423 nan 8.250 nan 0.000 0.387 47 A N 0.326 123.017 122.820 -0.214 0.000 2.539 47 A HA 0.797 5.117 4.320 -0.000 0.000 0.272 47 A C -1.554 175.705 177.584 -0.541 0.000 1.286 47 A CA -0.888 50.672 52.037 -0.795 0.000 0.792 47 A CB 1.356 20.358 19.000 0.003 0.000 1.355 47 A HN 0.528 nan 8.150 nan 0.000 0.472 48 M N 0.839 120.203 119.600 -0.393 0.000 2.134 48 M HA 0.236 4.716 4.480 -0.000 0.000 0.249 48 M C -0.845 175.439 176.300 -0.027 0.000 0.955 48 M CA -0.290 54.925 55.300 -0.141 0.000 1.037 48 M CB 1.657 34.194 32.600 -0.104 0.000 2.110 48 M HN 0.184 nan 8.290 nan 0.000 0.449 49 V N 1.735 121.641 119.914 -0.013 0.000 3.306 49 V HA -0.070 4.050 4.120 -0.000 0.000 0.309 49 V C 0.831 176.926 176.094 0.001 0.000 1.173 49 V CA 1.367 63.672 62.300 0.008 0.000 1.324 49 V CB -1.756 30.072 31.823 0.008 0.000 1.036 49 V HN 1.021 nan 8.190 nan 0.000 0.420 50 S N -1.346 114.355 115.700 0.001 0.000 2.658 50 S HA 0.200 4.670 4.470 -0.000 0.000 0.277 50 S C 1.378 175.983 174.600 0.008 0.000 1.078 50 S CA -0.463 57.737 58.200 -0.001 0.000 1.124 50 S CB 0.287 63.481 63.200 -0.010 0.000 1.016 50 S HN 0.421 nan 8.310 nan 0.000 0.543 51 K N 1.787 122.203 120.400 0.027 0.000 2.462 51 K HA 0.418 4.738 4.320 -0.000 0.000 0.201 51 K C 1.858 178.494 176.600 0.061 0.000 1.268 51 K CA 0.839 57.154 56.287 0.047 0.000 0.933 51 K CB -0.553 31.987 32.500 0.068 0.000 1.162 51 K HN 0.235 nan 8.250 nan 0.000 0.527 52 G N 1.317 110.184 108.800 0.111 0.000 2.657 52 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.224 52 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.224 52 G C 0.798 175.639 174.900 -0.097 0.000 1.086 52 G CA 1.688 46.795 45.100 0.011 0.000 0.730 52 G HN 0.324 nan 8.290 nan 0.000 0.602 53 D N 0.520 120.894 120.400 -0.044 0.000 2.469 53 D HA -0.191 4.449 4.640 -0.000 0.000 0.216 53 D C 2.574 178.832 176.300 -0.069 0.000 1.104 53 D CA 1.530 55.500 54.000 -0.049 0.000 0.950 53 D CB -0.626 40.161 40.800 -0.022 0.000 1.283 53 D HN 0.295 nan 8.370 nan 0.000 0.502 54 L N -0.075 121.123 121.223 -0.041 0.000 2.043 54 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 54 L C 2.484 179.314 176.870 -0.067 0.000 1.075 54 L CA 1.453 56.270 54.840 -0.038 0.000 0.752 54 L CB -0.964 41.088 42.059 -0.012 0.000 0.891 54 L HN 0.170 nan 8.230 nan 0.000 0.432 55 G N -0.151 108.598 108.800 -0.086 0.000 2.601 55 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.214 55 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.214 55 G C 1.395 176.108 174.900 -0.312 0.000 1.132 55 G CA 0.663 45.674 45.100 -0.148 0.000 0.761 55 G HN 0.331 nan 8.290 nan 0.000 0.550 56 L N -0.766 120.300 121.223 -0.261 0.000 2.672 56 L HA 0.371 4.711 4.340 -0.000 0.000 0.236 56 L C 2.356 179.177 176.870 -0.080 0.000 1.092 56 L CA 0.230 54.904 54.840 -0.276 0.000 0.887 56 L CB 0.272 42.168 42.059 -0.272 0.000 1.168 56 L HN -0.056 nan 8.230 nan 0.000 0.502 57 V N 1.344 121.229 119.914 -0.048 0.000 2.481 57 V HA -0.322 3.798 4.120 -0.000 0.000 0.263 57 V C 1.884 177.994 176.094 0.025 0.000 1.108 57 V CA 2.532 64.828 62.300 -0.006 0.000 1.113 57 V CB -0.349 31.473 31.823 -0.001 0.000 0.684 57 V HN 0.549 nan 8.190 nan 0.000 0.467 58 I N -2.877 117.726 120.570 0.055 0.000 5.843 58 I HA 0.625 4.795 4.170 -0.000 0.000 0.225 58 I C 1.756 177.959 176.117 0.144 0.000 0.899 58 I CA 0.455 61.814 61.300 0.099 0.000 1.640 58 I CB -0.538 37.537 38.000 0.125 0.000 1.397 58 I HN 0.316 nan 8.210 nan 0.000 0.452 59 A N -0.325 122.638 122.820 0.239 0.000 3.666 59 A HA -0.245 4.074 4.320 -0.000 0.000 0.290 59 A C 1.116 178.832 177.584 0.220 0.000 2.152 59 A CA 0.682 52.888 52.037 0.282 0.000 0.885 59 A CB -2.448 16.696 19.000 0.241 0.000 1.306 59 A HN 1.158 nan 8.150 nan 0.000 0.547 60 C N -2.107 117.297 119.300 0.174 0.000 0.168 60 C HA -0.054 4.406 4.460 -0.000 0.000 0.017 60 C C 1.304 176.382 174.990 0.146 0.000 0.171 60 C CA 0.777 59.899 59.018 0.173 0.000 0.499 60 C CB -1.877 25.998 27.740 0.224 0.000 3.212 60 C HN 1.928 nan 8.230 nan 0.000 1.118 61 L N 1.602 122.843 121.223 0.031 0.000 2.550 61 L HA -0.014 4.326 4.340 -0.000 0.000 0.322 61 L C -1.663 175.004 176.870 -0.339 0.000 1.324 61 L CA 0.853 55.512 54.840 -0.301 0.000 0.835 61 L CB -0.659 40.941 42.059 -0.764 0.000 1.040 61 L HN 0.545 nan 8.230 nan 0.000 0.585 62 P HA 0.115 nan 4.420 nan 0.000 0.259 62 P C -1.086 176.051 177.300 -0.271 0.000 1.635 62 P CA 0.281 63.246 63.100 -0.224 0.000 1.199 62 P CB -0.096 31.506 31.700 -0.163 0.000 1.850 63 Y N 1.810 122.121 120.300 0.018 0.000 2.645 63 Y HA 0.794 5.344 4.550 -0.000 0.000 0.341 63 Y C 1.056 176.989 175.900 0.054 0.000 1.234 63 Y CA -0.668 57.460 58.100 0.046 0.000 1.352 63 Y CB 0.624 39.131 38.460 0.078 0.000 1.556 63 Y HN 0.251 nan 8.280 nan 0.000 0.607 64 A N 0.000 123.029 122.820 0.348 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.188 52.037 0.252 0.000 0.836 64 A CB 0.000 19.063 19.000 0.105 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486