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 2qam_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 0.000 177.332 177.300 0.054 0.000 1.155 1 P CA 0.000 63.119 63.100 0.031 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 K N 1.901 122.338 120.400 0.063 0.000 2.451 2 K HA 0.247 4.567 4.320 0.000 0.000 0.280 2 K C 0.628 177.308 176.600 0.133 0.000 1.020 2 K CA -0.238 56.122 56.287 0.121 0.000 1.008 2 K CB 0.690 33.227 32.500 0.063 0.000 0.917 2 K HN 0.349 nan 8.250 nan 0.000 0.478 3 I N 3.556 124.270 120.570 0.240 0.000 2.683 3 I HA -0.086 4.084 4.170 0.000 0.000 0.286 3 I C 0.755 176.989 176.117 0.195 0.000 1.175 3 I CA 0.451 61.871 61.300 0.200 0.000 1.429 3 I CB 0.099 38.209 38.000 0.183 0.000 1.371 3 I HN 0.316 nan 8.210 nan 0.000 0.569 4 K N 4.917 125.374 120.400 0.094 0.000 2.205 4 K HA 0.275 4.595 4.320 0.000 0.000 0.279 4 K C 0.004 176.646 176.600 0.070 0.000 1.027 4 K CA -0.516 55.802 56.287 0.052 0.000 0.932 4 K CB 1.053 33.566 32.500 0.021 0.000 1.032 4 K HN 0.628 nan 8.250 nan 0.000 0.466 5 T N -1.560 113.032 114.554 0.063 0.000 2.856 5 T HA 0.145 4.495 4.350 0.000 0.000 0.292 5 T C 0.487 175.205 174.700 0.031 0.000 0.980 5 T CA -0.948 61.192 62.100 0.066 0.000 1.091 5 T CB 0.907 69.825 68.868 0.083 0.000 0.936 5 T HN 0.167 nan 8.240 nan 0.000 0.503 6 V N 4.730 124.654 119.914 0.016 0.000 2.356 6 V HA 0.046 4.166 4.120 0.000 0.000 0.244 6 V C 1.868 177.973 176.094 0.018 0.000 1.120 6 V CA -0.247 62.056 62.300 0.006 0.000 1.181 6 V CB -1.052 30.761 31.823 -0.017 0.000 1.244 6 V HN 0.769 nan 8.190 nan 0.000 0.487 7 R N 4.148 124.660 120.500 0.021 0.000 2.136 7 R HA -0.200 4.140 4.340 0.000 0.000 0.242 7 R C 2.382 178.705 176.300 0.039 0.000 1.131 7 R CA 2.162 58.279 56.100 0.028 0.000 0.937 7 R CB -1.263 29.047 30.300 0.018 0.000 0.863 7 R HN 0.742 nan 8.270 nan 0.000 0.435 8 G N -0.725 108.094 108.800 0.032 0.000 2.503 8 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 8 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 8 G C 1.470 176.414 174.900 0.074 0.000 1.131 8 G CA 1.255 46.379 45.100 0.040 0.000 0.756 8 G HN 0.517 nan 8.290 nan 0.000 0.572 9 A N 0.817 123.687 122.820 0.082 0.000 1.898 9 A HA 0.509 4.829 4.320 0.000 0.000 0.214 9 A C 2.613 180.341 177.584 0.240 0.000 1.183 9 A CA 1.607 53.738 52.037 0.157 0.000 0.622 9 A CB -0.541 18.462 19.000 0.005 0.000 0.824 9 A HN 0.848 nan 8.150 nan 0.000 0.444 10 A N -0.446 122.452 122.820 0.130 0.000 2.264 10 A HA 0.032 4.351 4.320 0.000 0.000 0.207 10 A C 1.511 179.180 177.584 0.141 0.000 1.196 10 A CA 1.021 53.144 52.037 0.144 0.000 0.778 10 A CB -0.390 18.666 19.000 0.094 0.000 0.779 10 A HN 0.517 nan 8.150 nan 0.000 0.483 11 K N -1.069 119.406 120.400 0.124 0.000 2.387 11 K HA 0.185 4.505 4.320 0.000 0.000 0.203 11 K C 0.693 177.309 176.600 0.027 0.000 1.030 11 K CA 0.022 56.350 56.287 0.068 0.000 1.099 11 K CB 0.568 33.092 32.500 0.041 0.000 0.863 11 K HN 0.385 nan 8.250 nan 0.000 0.529 12 R N -0.563 119.953 120.500 0.027 0.000 2.531 12 R HA 0.251 4.591 4.340 0.000 0.000 0.316 12 R C -0.391 175.594 176.300 -0.524 0.000 0.955 12 R CA -0.081 55.871 56.100 -0.246 0.000 1.120 12 R CB 0.591 30.669 30.300 -0.369 0.000 1.361 12 R HN -0.085 nan 8.270 nan 0.000 0.534 13 F N 0.570 120.554 119.950 0.056 0.000 2.631 13 F HA 0.521 5.048 4.527 -0.000 0.000 0.328 13 F C -0.157 175.750 175.800 0.178 0.000 1.067 13 F CA -1.090 56.981 58.000 0.118 0.000 0.969 13 F CB 1.701 40.711 39.000 0.017 0.000 1.332 13 F HN -0.392 nan 8.300 nan 0.000 0.490 14 K N 2.583 123.270 120.400 0.478 0.000 2.690 14 K HA 0.122 4.442 4.320 0.000 0.000 0.305 14 K C -1.366 175.370 176.600 0.226 0.000 1.200 14 K CA -0.498 55.975 56.287 0.310 0.000 1.071 14 K CB 1.397 33.990 32.500 0.156 0.000 1.366 14 K HN 0.771 nan 8.250 nan 0.000 0.513 15 K N 2.275 122.751 120.400 0.127 0.000 2.578 15 K HA -0.092 4.228 4.320 0.000 0.000 0.279 15 K C 0.627 177.121 176.600 -0.178 0.000 0.983 15 K CA 1.211 57.276 56.287 -0.369 0.000 1.078 15 K CB 0.455 32.717 32.500 -0.397 0.000 0.852 15 K HN 0.748 nan 8.250 nan 0.000 0.490 16 T N 0.242 114.667 114.554 -0.215 0.000 2.990 16 T HA 0.271 4.621 4.350 0.000 0.000 0.296 16 T C 1.544 176.181 174.700 -0.105 0.000 1.189 16 T CA -0.142 61.893 62.100 -0.110 0.000 0.938 16 T CB 0.348 69.169 68.868 -0.078 0.000 1.994 16 T HN 0.518 nan 8.240 nan 0.000 0.584 17 G N 0.646 109.402 108.800 -0.073 0.000 2.501 17 G HA2 0.112 4.072 3.960 0.000 0.000 0.220 17 G HA3 0.112 4.072 3.960 0.000 0.000 0.220 17 G C 0.535 175.391 174.900 -0.073 0.000 1.114 17 G CA 1.305 46.369 45.100 -0.060 0.000 0.757 17 G HN 1.021 nan 8.290 nan 0.000 0.559 18 K N -3.172 117.168 120.400 -0.101 0.000 1.761 18 K HA 0.595 4.915 4.320 0.000 0.000 0.267 18 K C 1.695 178.189 176.600 -0.177 0.000 0.747 18 K CA 0.091 56.313 56.287 -0.108 0.000 0.496 18 K CB -0.585 31.874 32.500 -0.069 0.000 2.314 18 K HN -0.087 nan 8.250 nan 0.000 0.786 19 G N 0.580 109.297 108.800 -0.139 0.000 2.553 19 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 19 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 19 G C 0.865 175.596 174.900 -0.281 0.000 1.195 19 G CA 1.011 46.011 45.100 -0.167 0.000 0.779 19 G HN 0.749 nan 8.290 nan 0.000 0.577 20 G N -1.150 107.575 108.800 -0.124 0.000 2.614 20 G HA2 0.159 4.119 3.960 0.000 0.000 0.229 20 G HA3 0.159 4.119 3.960 0.000 0.000 0.229 20 G C 0.181 174.966 174.900 -0.192 0.000 1.232 20 G CA -0.053 45.025 45.100 -0.036 0.000 0.857 20 G HN 0.181 nan 8.290 nan 0.000 0.560 21 F N 0.071 120.079 119.950 0.097 0.000 2.667 21 F HA 0.301 4.828 4.527 0.000 0.000 0.288 21 F C 1.086 176.966 175.800 0.132 0.000 1.086 21 F CA 0.396 58.483 58.000 0.146 0.000 1.297 21 F CB 0.188 39.342 39.000 0.256 0.000 1.059 21 F HN 0.546 nan 8.300 nan 0.000 0.624 22 K N 1.238 121.798 120.400 0.267 0.000 7.156 22 K HA -0.255 4.065 4.320 0.000 0.000 0.723 22 K C -0.768 175.865 176.600 0.055 0.000 2.501 22 K CA 0.847 57.173 56.287 0.066 0.000 1.807 22 K CB -0.669 31.832 32.500 0.002 0.000 1.947 22 K HN 0.651 nan 8.250 nan 0.000 0.300 23 H N 1.424 120.440 119.070 -0.090 0.000 3.889 23 H HA 0.713 5.269 4.556 0.000 0.000 0.351 23 H C -1.007 174.169 175.328 -0.253 0.000 1.657 23 H CA -0.831 55.069 56.048 -0.245 0.000 1.319 23 H CB 0.714 30.204 29.762 -0.453 0.000 1.314 23 H HN 0.344 nan 8.280 nan 0.000 0.771 24 K N 0.646 121.108 120.400 0.103 0.000 2.270 24 K HA 0.251 4.571 4.320 0.000 0.000 0.255 24 K C -1.031 175.675 176.600 0.177 0.000 0.936 24 K CA -0.735 55.561 56.287 0.015 0.000 0.809 24 K CB 1.070 33.565 32.500 -0.008 0.000 1.131 24 K HN 0.713 nan 8.250 nan 0.000 0.427 25 H N 0.768 119.911 119.070 0.121 0.000 2.707 25 H HA 0.204 4.760 4.556 -0.000 0.000 0.359 25 H C 0.178 175.554 175.328 0.080 0.000 1.113 25 H CA 0.123 56.249 56.048 0.131 0.000 1.422 25 H CB 1.274 31.078 29.762 0.069 0.000 1.443 25 H HN 0.692 nan 8.280 nan 0.000 0.591 26 A N 1.597 124.550 122.820 0.222 0.000 2.274 26 A HA 0.281 4.601 4.320 0.000 0.000 0.297 26 A C 0.451 178.090 177.584 0.093 0.000 1.191 26 A CA -0.299 51.806 52.037 0.112 0.000 0.889 26 A CB 0.080 19.124 19.000 0.074 0.000 1.294 26 A HN 0.929 nan 8.150 nan 0.000 0.506 27 N N -2.841 115.901 118.700 0.069 0.000 2.708 27 N HA -0.170 4.570 4.740 0.000 0.000 0.251 27 N C -0.437 175.107 175.510 0.056 0.000 1.123 27 N CA 1.068 54.151 53.050 0.056 0.000 0.739 27 N CB -1.209 37.299 38.487 0.036 0.000 1.113 27 N HN 0.533 nan 8.380 nan 0.000 0.561 28 L N -0.171 121.092 121.223 0.068 0.000 3.186 28 L HA 0.365 4.705 4.340 0.000 0.000 0.292 28 L C 0.314 177.219 176.870 0.058 0.000 1.303 28 L CA -0.122 54.755 54.840 0.061 0.000 0.940 28 L CB 0.147 42.249 42.059 0.072 0.000 1.358 28 L HN 0.311 nan 8.230 nan 0.000 0.581 29 R N -1.559 118.984 120.500 0.072 0.000 2.452 29 R HA 0.370 4.710 4.340 0.000 0.000 0.361 29 R C -0.783 175.583 176.300 0.110 0.000 0.918 29 R CA -0.570 55.565 56.100 0.059 0.000 1.080 29 R CB -0.544 29.770 30.300 0.023 0.000 1.471 29 R HN 0.347 nan 8.270 nan 0.000 0.633 30 H N 0.422 119.496 119.070 0.007 0.000 3.057 30 H HA 0.141 4.697 4.556 -0.000 0.000 0.308 30 H C -0.764 174.566 175.328 0.003 0.000 1.276 30 H CA -0.545 55.506 56.048 0.005 0.000 1.325 30 H CB 1.540 31.304 29.762 0.005 0.000 1.963 30 H HN 0.239 nan 8.280 nan 0.000 0.524 31 I N 4.786 125.373 120.570 0.028 0.000 3.642 31 I HA -0.317 3.853 4.170 0.000 0.000 0.126 31 I C -0.740 175.367 176.117 -0.016 0.000 1.001 31 I CA 0.931 62.190 61.300 -0.068 0.000 2.743 31 I CB -0.281 37.597 38.000 -0.203 0.000 1.244 31 I HN 0.506 nan 8.210 nan 0.000 0.343 32 L N 4.604 125.833 121.223 0.010 0.000 2.609 32 L HA 0.040 4.380 4.340 0.000 0.000 0.230 32 L C 2.103 178.972 176.870 -0.002 0.000 1.064 32 L CA 0.834 55.678 54.840 0.008 0.000 0.873 32 L CB -0.381 41.691 42.059 0.022 0.000 1.139 32 L HN 0.687 nan 8.230 nan 0.000 0.490 33 T N 1.515 116.067 114.554 -0.003 0.000 2.721 33 T HA -0.233 4.117 4.350 0.000 0.000 0.268 33 T C 1.233 175.925 174.700 -0.012 0.000 1.038 33 T CA 1.822 63.918 62.100 -0.006 0.000 1.145 33 T CB -0.164 68.700 68.868 -0.006 0.000 0.858 33 T HN 0.452 nan 8.240 nan 0.000 0.459 34 K N 0.822 121.212 120.400 -0.017 0.000 2.969 34 K HA 0.376 4.696 4.320 0.000 0.000 0.222 34 K C -0.302 176.286 176.600 -0.021 0.000 1.172 34 K CA -0.314 55.961 56.287 -0.020 0.000 1.192 34 K CB 0.400 32.887 32.500 -0.023 0.000 1.111 34 K HN 0.141 nan 8.250 nan 0.000 0.457 35 K N 1.065 121.453 120.400 -0.019 0.000 2.443 35 K HA 0.399 4.719 4.320 0.000 0.000 0.252 35 K C -0.867 175.717 176.600 -0.027 0.000 0.933 35 K CA -0.914 55.360 56.287 -0.021 0.000 0.792 35 K CB 2.122 34.613 32.500 -0.016 0.000 1.185 35 K HN 0.267 nan 8.250 nan 0.000 0.425 36 A N 1.956 124.755 122.820 -0.034 0.000 2.553 36 A HA -0.028 4.292 4.320 0.000 0.000 0.258 36 A C 1.489 179.039 177.584 -0.058 0.000 1.069 36 A CA 0.556 52.565 52.037 -0.047 0.000 0.767 36 A CB -0.385 18.582 19.000 -0.056 0.000 0.997 36 A HN 0.931 nan 8.150 nan 0.000 0.512 37 T N 1.156 115.678 114.554 -0.053 0.000 2.778 37 T HA -0.285 4.065 4.350 0.000 0.000 0.269 37 T C 1.681 176.325 174.700 -0.093 0.000 1.050 37 T CA 1.795 63.863 62.100 -0.055 0.000 1.137 37 T CB -0.294 68.549 68.868 -0.043 0.000 0.860 37 T HN 0.771 nan 8.240 nan 0.000 0.468 38 K N 1.305 121.624 120.400 -0.134 0.000 2.002 38 K HA -0.146 4.175 4.320 0.000 0.000 0.209 38 K C 2.715 179.127 176.600 -0.313 0.000 1.048 38 K CA 1.218 57.348 56.287 -0.261 0.000 0.930 38 K CB -0.338 32.014 32.500 -0.247 0.000 0.714 38 K HN 0.386 nan 8.250 nan 0.000 0.438 39 R N 1.043 121.436 120.500 -0.178 0.000 2.112 39 R HA -0.200 4.140 4.340 0.000 0.000 0.242 39 R C 2.032 178.291 176.300 -0.068 0.000 1.137 39 R CA 2.427 58.463 56.100 -0.107 0.000 0.944 39 R CB -0.129 30.134 30.300 -0.062 0.000 0.857 39 R HN 0.236 nan 8.270 nan 0.000 0.435 40 K N -0.176 120.192 120.400 -0.054 0.000 2.097 40 K HA -0.133 4.187 4.320 0.000 0.000 0.205 40 K C 2.259 178.862 176.600 0.004 0.000 1.050 40 K CA 1.164 57.441 56.287 -0.016 0.000 0.938 40 K CB -0.262 32.233 32.500 -0.009 0.000 0.718 40 K HN 0.185 nan 8.250 nan 0.000 0.442 41 R N 1.006 121.488 120.500 -0.031 0.000 2.241 41 R HA -0.126 4.214 4.340 0.000 0.000 0.224 41 R C 0.739 177.129 176.300 0.151 0.000 1.101 41 R CA 1.258 57.366 56.100 0.013 0.000 0.995 41 R CB -0.030 30.237 30.300 -0.055 0.000 0.870 41 R HN 0.449 nan 8.270 nan 0.000 0.463 42 H N -1.201 117.854 119.070 -0.026 0.000 2.505 42 H HA 0.153 4.709 4.556 -0.000 0.000 0.286 42 H C 0.885 176.159 175.328 -0.091 0.000 1.072 42 H CA -0.297 55.725 56.048 -0.043 0.000 1.141 42 H CB 0.654 30.380 29.762 -0.060 0.000 1.550 42 H HN 0.153 nan 8.280 nan 0.000 0.547 43 L N -0.926 120.339 121.223 0.070 0.000 2.840 43 L HA 0.166 4.506 4.340 0.000 0.000 0.249 43 L C 2.141 179.130 176.870 0.199 0.000 1.119 43 L CA 0.129 54.997 54.840 0.047 0.000 0.930 43 L CB 0.299 42.363 42.059 0.008 0.000 1.295 43 L HN 0.090 nan 8.230 nan 0.000 0.534 44 R N 0.920 121.498 120.500 0.130 0.000 2.081 44 R HA -0.028 4.312 4.340 0.000 0.000 0.235 44 R C -1.270 175.087 176.300 0.095 0.000 1.131 44 R CA 0.645 56.804 56.100 0.099 0.000 0.960 44 R CB -1.380 28.960 30.300 0.066 0.000 0.856 44 R HN 0.282 nan 8.270 nan 0.000 0.436 45 P HA 0.029 nan 4.420 nan 0.000 0.272 45 P C -0.822 176.480 177.300 0.004 0.000 1.230 45 P CA 0.215 63.347 63.100 0.055 0.000 0.788 45 P CB 0.617 32.348 31.700 0.052 0.000 0.949 46 K N 0.545 120.896 120.400 -0.081 0.000 2.154 46 K HA 0.627 4.947 4.320 0.000 0.000 0.264 46 K C 0.099 176.523 176.600 -0.293 0.000 1.008 46 K CA -0.458 55.699 56.287 -0.216 0.000 0.937 46 K CB 0.739 33.150 32.500 -0.147 0.000 1.002 46 K HN 0.631 nan 8.250 nan 0.000 0.469 47 A N 2.795 125.283 122.820 -0.552 0.000 2.449 47 A HA 0.578 4.898 4.320 0.000 0.000 0.302 47 A C -0.339 176.989 177.584 -0.426 0.000 1.048 47 A CA -0.858 50.901 52.037 -0.462 0.000 0.708 47 A CB 0.942 19.624 19.000 -0.531 0.000 1.274 47 A HN 0.539 nan 8.150 nan 0.000 0.410 48 M N 1.626 121.136 119.600 -0.149 0.000 2.232 48 M HA 0.202 4.682 4.480 0.000 0.000 0.321 48 M C 0.540 176.903 176.300 0.105 0.000 1.101 48 M CA -0.201 55.099 55.300 0.000 0.000 1.181 48 M CB 0.262 32.881 32.600 0.032 0.000 1.432 48 M HN 0.673 nan 8.290 nan 0.000 0.457 49 V N 0.723 120.785 119.914 0.246 0.000 2.572 49 V HA 0.103 4.223 4.120 0.000 0.000 0.291 49 V C 1.316 177.523 176.094 0.189 0.000 1.039 49 V CA -0.247 62.234 62.300 0.303 0.000 1.055 49 V CB -0.000 32.026 31.823 0.339 0.000 0.969 49 V HN 1.017 nan 8.190 nan 0.000 0.482 50 S N 1.534 117.336 115.700 0.171 0.000 2.574 50 S HA -0.259 4.211 4.470 0.000 0.000 0.261 50 S C 1.263 175.916 174.600 0.088 0.000 0.973 50 S CA 0.999 59.269 58.200 0.117 0.000 0.964 50 S CB -0.947 62.318 63.200 0.107 0.000 0.744 50 S HN 1.112 nan 8.310 nan 0.000 0.536 51 K N -0.748 119.709 120.400 0.095 0.000 3.548 51 K HA -0.180 4.140 4.320 0.000 0.000 0.310 51 K C 1.117 177.749 176.600 0.053 0.000 1.282 51 K CA 1.400 57.730 56.287 0.073 0.000 1.008 51 K CB -1.892 30.643 32.500 0.058 0.000 1.265 51 K HN 0.585 nan 8.250 nan 0.000 0.430 52 G N -0.425 108.405 108.800 0.051 0.000 2.490 52 G HA2 -0.076 3.884 3.960 0.000 0.000 0.211 52 G HA3 -0.076 3.884 3.960 0.000 0.000 0.211 52 G C 0.915 175.829 174.900 0.023 0.000 1.159 52 G CA 0.655 45.775 45.100 0.034 0.000 0.819 52 G HN 0.292 nan 8.290 nan 0.000 0.539 53 D N 0.178 120.594 120.400 0.027 0.000 2.379 53 D HA 0.046 4.686 4.640 0.000 0.000 0.208 53 D C 2.318 178.602 176.300 -0.027 0.000 1.065 53 D CA -0.248 53.752 54.000 0.000 0.000 0.848 53 D CB 0.655 41.460 40.800 0.008 0.000 0.949 53 D HN 0.201 nan 8.370 nan 0.000 0.509 54 L N 1.802 123.031 121.223 0.010 0.000 2.089 54 L HA -0.128 4.212 4.340 0.000 0.000 0.213 54 L C 2.084 178.926 176.870 -0.047 0.000 1.079 54 L CA 2.225 57.068 54.840 0.006 0.000 0.758 54 L CB -1.052 41.066 42.059 0.098 0.000 0.891 54 L HN 0.036 nan 8.230 nan 0.000 0.433 55 G N -0.420 108.366 108.800 -0.023 0.000 2.469 55 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 55 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 55 G C 1.482 176.331 174.900 -0.084 0.000 1.150 55 G CA 1.245 46.325 45.100 -0.033 0.000 0.763 55 G HN 0.435 nan 8.290 nan 0.000 0.561 56 L N 0.383 121.540 121.223 -0.111 0.000 2.017 56 L HA -0.041 4.299 4.340 0.000 0.000 0.208 56 L C 3.131 179.847 176.870 -0.257 0.000 1.073 56 L CA 0.865 55.617 54.840 -0.147 0.000 0.745 56 L CB -0.918 41.065 42.059 -0.127 0.000 0.894 56 L HN 0.100 nan 8.230 nan 0.000 0.432 57 V N 0.114 119.788 119.914 -0.401 0.000 2.282 57 V HA -0.276 3.844 4.120 0.000 0.000 0.249 57 V C 1.678 177.407 176.094 -0.608 0.000 1.057 57 V CA 1.562 63.417 62.300 -0.741 0.000 1.032 57 V CB -0.654 30.484 31.823 -1.142 0.000 0.645 57 V HN 0.377 nan 8.190 nan 0.000 0.447 58 I N 0.241 120.590 120.570 -0.369 0.000 3.309 58 I HA 0.216 4.386 4.170 0.000 0.000 0.287 58 I C 1.075 177.132 176.117 -0.099 0.000 1.221 58 I CA 0.730 61.955 61.300 -0.125 0.000 1.575 58 I CB -0.713 37.328 38.000 0.069 0.000 1.254 58 I HN 0.273 nan 8.210 nan 0.000 0.600 59 A N -0.565 122.164 122.820 -0.151 0.000 2.212 59 A HA 0.110 4.430 4.320 0.000 0.000 0.169 59 A C 1.542 179.065 177.584 -0.101 0.000 1.802 59 A CA -0.009 51.968 52.037 -0.101 0.000 1.344 59 A CB -0.185 18.759 19.000 -0.094 0.000 1.566 59 A HN 0.506 nan 8.150 nan 0.000 0.419 60 C N 0.513 119.718 119.300 -0.158 0.000 2.563 60 C HA 0.387 4.847 4.460 0.000 0.000 0.268 60 C C 0.741 175.679 174.990 -0.087 0.000 1.365 60 C CA 0.375 59.316 59.018 -0.128 0.000 1.754 60 C CB -1.106 26.522 27.740 -0.186 0.000 1.932 60 C HN 0.503 nan 8.230 nan 0.000 0.536 61 L N 0.168 121.330 121.223 -0.101 0.000 2.679 61 L HA 0.273 4.613 4.340 0.000 0.000 0.238 61 L C -2.051 174.844 176.870 0.043 0.000 1.330 61 L CA -1.237 53.599 54.840 -0.007 0.000 0.935 61 L CB 0.030 42.080 42.059 -0.016 0.000 1.243 61 L HN -0.096 nan 8.230 nan 0.000 0.484 62 P HA -0.175 nan 4.420 nan 0.000 0.216 62 P C 0.823 178.064 177.300 -0.098 0.000 1.150 62 P CA 1.607 64.689 63.100 -0.030 0.000 0.843 62 P CB 0.057 31.742 31.700 -0.025 0.000 0.787 63 Y N -1.480 118.838 120.300 0.029 0.000 2.468 63 Y HA 0.373 4.923 4.550 -0.000 0.000 0.268 63 Y C 1.579 177.511 175.900 0.054 0.000 1.177 63 Y CA -0.567 57.554 58.100 0.034 0.000 1.265 63 Y CB -0.753 37.722 38.460 0.025 0.000 1.103 63 Y HN -0.115 nan 8.280 nan 0.000 0.522 64 A N 0.000 122.933 122.820 0.188 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.158 52.037 0.201 0.000 0.836 64 A CB 0.000 19.192 19.000 0.320 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486