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 3i1n_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 0.053 0.000 1.155 1 P CA 0.000 63.120 63.100 0.033 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 K N 1.110 121.549 120.400 0.065 0.000 2.550 2 K HA 0.132 4.452 4.320 0.000 0.000 0.280 2 K C 0.296 176.974 176.600 0.131 0.000 0.987 2 K CA 0.120 56.478 56.287 0.119 0.000 1.048 2 K CB 0.246 32.797 32.500 0.086 0.000 0.879 2 K HN 0.318 nan 8.250 nan 0.000 0.491 3 I N 3.414 124.099 120.570 0.192 0.000 2.618 3 I HA -0.058 4.112 4.170 0.000 0.000 0.284 3 I C 0.648 176.897 176.117 0.221 0.000 1.146 3 I CA 0.365 61.761 61.300 0.161 0.000 1.425 3 I CB 0.361 38.429 38.000 0.113 0.000 1.383 3 I HN 0.338 nan 8.210 nan 0.000 0.562 4 K N 3.943 124.417 120.400 0.123 0.000 2.174 4 K HA 0.271 4.591 4.320 0.000 0.000 0.275 4 K C 0.098 176.764 176.600 0.111 0.000 1.015 4 K CA -0.494 55.849 56.287 0.094 0.000 0.933 4 K CB 1.290 33.818 32.500 0.046 0.000 1.025 4 K HN 0.626 nan 8.250 nan 0.000 0.463 5 T N -0.444 114.176 114.554 0.109 0.000 2.889 5 T HA 0.137 4.487 4.350 0.000 0.000 0.291 5 T C 0.171 174.909 174.700 0.064 0.000 0.995 5 T CA -0.852 61.317 62.100 0.114 0.000 1.092 5 T CB 0.667 69.620 68.868 0.142 0.000 0.954 5 T HN 0.182 nan 8.240 nan 0.000 0.506 6 V N 7.209 127.155 119.914 0.053 0.000 2.356 6 V HA 0.080 4.200 4.120 0.000 0.000 0.244 6 V C 1.869 177.987 176.094 0.041 0.000 1.120 6 V CA -0.355 61.967 62.300 0.037 0.000 1.181 6 V CB -0.733 31.106 31.823 0.026 0.000 1.244 6 V HN 0.800 nan 8.190 nan 0.000 0.487 7 R N 3.824 124.343 120.500 0.033 0.000 2.204 7 R HA -0.169 4.171 4.340 0.000 0.000 0.253 7 R C 2.181 178.498 176.300 0.030 0.000 1.172 7 R CA 1.497 57.615 56.100 0.030 0.000 0.994 7 R CB -0.980 29.331 30.300 0.017 0.000 0.874 7 R HN 0.754 nan 8.270 nan 0.000 0.462 8 G N -0.526 108.291 108.800 0.027 0.000 2.408 8 G HA2 -0.076 3.884 3.960 0.000 0.000 0.215 8 G HA3 -0.076 3.884 3.960 0.000 0.000 0.215 8 G C 1.448 176.370 174.900 0.037 0.000 1.156 8 G CA 0.523 45.635 45.100 0.020 0.000 0.793 8 G HN 0.408 nan 8.290 nan 0.000 0.535 9 A N 0.770 123.638 122.820 0.079 0.000 2.125 9 A HA 0.402 4.722 4.320 0.000 0.000 0.219 9 A C 2.476 180.183 177.584 0.204 0.000 1.156 9 A CA 1.867 54.014 52.037 0.183 0.000 0.671 9 A CB -0.296 18.796 19.000 0.153 0.000 0.794 9 A HN 0.654 nan 8.150 nan 0.000 0.459 10 A N -0.428 122.459 122.820 0.112 0.000 2.147 10 A HA 0.135 4.455 4.320 0.000 0.000 0.211 10 A C 1.631 179.259 177.584 0.073 0.000 1.160 10 A CA 0.660 52.766 52.037 0.114 0.000 0.781 10 A CB -0.069 18.985 19.000 0.091 0.000 0.842 10 A HN 0.467 nan 8.150 nan 0.000 0.475 11 K N -0.626 119.790 120.400 0.027 0.000 2.410 11 K HA 0.236 4.556 4.320 0.000 0.000 0.200 11 K C 0.976 177.534 176.600 -0.069 0.000 1.023 11 K CA 0.054 56.335 56.287 -0.009 0.000 1.149 11 K CB 0.386 32.877 32.500 -0.015 0.000 0.859 11 K HN 0.289 nan 8.250 nan 0.000 0.514 12 R N -0.620 119.803 120.500 -0.129 0.000 2.576 12 R HA 0.225 4.565 4.340 0.000 0.000 0.237 12 R C -0.462 175.480 176.300 -0.597 0.000 0.917 12 R CA 0.036 55.896 56.100 -0.400 0.000 1.002 12 R CB 0.716 30.657 30.300 -0.597 0.000 1.428 12 R HN -0.043 nan 8.270 nan 0.000 0.603 13 F N 0.299 120.286 119.950 0.062 0.000 2.593 13 F HA 0.502 5.029 4.527 -0.000 0.000 0.320 13 F C -0.204 175.719 175.800 0.206 0.000 1.060 13 F CA -1.020 57.058 58.000 0.131 0.000 0.940 13 F CB 1.573 40.583 39.000 0.016 0.000 1.268 13 F HN -0.449 nan 8.300 nan 0.000 0.475 14 K N 2.529 123.235 120.400 0.508 0.000 2.652 14 K HA 0.229 4.549 4.320 0.000 0.000 0.249 14 K C -1.151 175.591 176.600 0.237 0.000 0.986 14 K CA -0.749 55.741 56.287 0.338 0.000 0.867 14 K CB 1.653 34.255 32.500 0.170 0.000 1.201 14 K HN 0.637 nan 8.250 nan 0.000 0.450 15 K N 2.236 122.699 120.400 0.105 0.000 2.543 15 K HA -0.054 4.266 4.320 0.000 0.000 0.279 15 K C 0.186 176.638 176.600 -0.248 0.000 1.001 15 K CA 0.849 56.861 56.287 -0.458 0.000 1.088 15 K CB 0.305 32.616 32.500 -0.315 0.000 0.863 15 K HN 0.709 nan 8.250 nan 0.000 0.488 16 T N 0.528 114.899 114.554 -0.306 0.000 2.902 16 T HA 0.396 4.746 4.350 0.000 0.000 0.287 16 T C 1.439 176.057 174.700 -0.137 0.000 1.048 16 T CA -0.334 61.674 62.100 -0.152 0.000 0.941 16 T CB 0.981 69.786 68.868 -0.105 0.000 1.432 16 T HN 0.455 nan 8.240 nan 0.000 0.586 17 G N -0.350 108.398 108.800 -0.086 0.000 2.432 17 G HA2 -0.080 3.880 3.960 0.000 0.000 0.219 17 G HA3 -0.080 3.880 3.960 0.000 0.000 0.219 17 G C 1.233 176.091 174.900 -0.071 0.000 1.135 17 G CA 0.220 45.281 45.100 -0.066 0.000 0.767 17 G HN 0.671 nan 8.290 nan 0.000 0.550 18 K N -0.280 120.072 120.400 -0.080 0.000 2.373 18 K HA 0.305 4.625 4.320 0.000 0.000 0.202 18 K C 1.187 177.729 176.600 -0.097 0.000 1.025 18 K CA 0.352 56.597 56.287 -0.070 0.000 1.115 18 K CB 0.829 33.300 32.500 -0.049 0.000 0.858 18 K HN 0.308 nan 8.250 nan 0.000 0.525 19 G N 0.959 109.663 108.800 -0.160 0.000 2.148 19 G HA2 -0.196 3.764 3.960 0.000 0.000 0.203 19 G HA3 -0.196 3.764 3.960 0.000 0.000 0.203 19 G C 0.390 175.087 174.900 -0.337 0.000 0.993 19 G CA -0.256 44.708 45.100 -0.226 0.000 0.661 19 G HN 0.467 nan 8.290 nan 0.000 0.518 20 G N -1.233 107.381 108.800 -0.310 0.000 2.630 20 G HA2 0.674 4.634 3.960 0.000 0.000 0.223 20 G HA3 0.674 4.634 3.960 0.000 0.000 0.223 20 G C 0.448 175.038 174.900 -0.516 0.000 1.434 20 G CA -0.039 44.924 45.100 -0.228 0.000 1.057 20 G HN 0.280 nan 8.290 nan 0.000 0.570 21 F N -0.527 119.455 119.950 0.052 0.000 2.411 21 F HA 0.285 4.812 4.527 0.000 0.000 0.286 21 F C 0.515 176.411 175.800 0.161 0.000 0.858 21 F CA 0.614 58.677 58.000 0.105 0.000 1.080 21 F CB 0.460 39.508 39.000 0.080 0.000 0.961 21 F HN 0.510 nan 8.300 nan 0.000 0.742 22 K N 1.751 122.351 120.400 0.333 0.000 7.265 22 K HA -0.228 4.092 4.320 0.000 0.000 0.656 22 K C -1.605 175.153 176.600 0.263 0.000 2.578 22 K CA 1.052 57.448 56.287 0.182 0.000 1.945 22 K CB -1.650 30.889 32.500 0.063 0.000 2.193 22 K HN 0.657 nan 8.250 nan 0.000 0.248 23 H N 0.453 119.556 119.070 0.055 0.000 2.981 23 H HA 0.590 5.146 4.556 0.000 0.000 0.327 23 H C -1.517 173.720 175.328 -0.152 0.000 1.342 23 H CA -1.101 54.913 56.048 -0.058 0.000 1.123 23 H CB 1.179 30.916 29.762 -0.041 0.000 1.851 23 H HN 0.733 nan 8.280 nan 0.000 0.531 24 K N 0.718 121.066 120.400 -0.087 0.000 2.118 24 K HA 0.191 4.511 4.320 0.000 0.000 0.264 24 K C -0.530 176.054 176.600 -0.027 0.000 1.000 24 K CA -0.690 55.522 56.287 -0.124 0.000 0.929 24 K CB 0.489 32.963 32.500 -0.043 0.000 1.021 24 K HN 0.621 nan 8.250 nan 0.000 0.463 25 H N 0.614 119.696 119.070 0.021 0.000 2.690 25 H HA 0.146 4.702 4.556 0.000 0.000 0.365 25 H C -0.202 175.174 175.328 0.081 0.000 1.142 25 H CA 0.011 56.110 56.048 0.086 0.000 1.417 25 H CB 1.346 31.137 29.762 0.048 0.000 1.446 25 H HN 0.696 nan 8.280 nan 0.000 0.599 26 A N 1.666 124.632 122.820 0.244 0.000 2.302 26 A HA 0.343 4.663 4.320 0.000 0.000 0.285 26 A C 0.580 178.229 177.584 0.107 0.000 1.105 26 A CA -0.088 52.028 52.037 0.131 0.000 0.816 26 A CB 0.121 19.181 19.000 0.100 0.000 1.067 26 A HN 1.036 nan 8.150 nan 0.000 0.489 27 N N -1.832 116.915 118.700 0.079 0.000 3.018 27 N HA -0.147 4.593 4.740 0.000 0.000 0.209 27 N C -0.532 175.017 175.510 0.065 0.000 0.928 27 N CA 0.644 53.734 53.050 0.067 0.000 1.032 27 N CB -0.905 37.612 38.487 0.050 0.000 1.036 27 N HN 0.470 nan 8.380 nan 0.000 0.552 28 L N 0.847 122.113 121.223 0.072 0.000 2.999 28 L HA 0.416 4.756 4.340 0.000 0.000 0.263 28 L C 0.718 177.627 176.870 0.065 0.000 1.320 28 L CA 0.260 55.138 54.840 0.062 0.000 0.913 28 L CB 0.336 42.433 42.059 0.063 0.000 1.296 28 L HN 0.131 nan 8.230 nan 0.000 0.546 29 R N -0.705 119.847 120.500 0.088 0.000 2.541 29 R HA 0.331 4.671 4.340 0.000 0.000 0.332 29 R C -0.422 175.991 176.300 0.187 0.000 0.951 29 R CA -0.099 56.059 56.100 0.098 0.000 1.136 29 R CB 0.277 30.613 30.300 0.061 0.000 1.449 29 R HN 0.512 nan 8.270 nan 0.000 0.531 30 H N -1.050 118.024 119.070 0.007 0.000 2.893 30 H HA -0.028 4.528 4.556 0.000 0.000 0.251 30 H C -1.261 174.069 175.328 0.004 0.000 1.388 30 H CA -0.378 55.673 56.048 0.005 0.000 1.321 30 H CB 0.451 30.217 29.762 0.006 0.000 1.828 30 H HN -0.032 nan 8.280 nan 0.000 0.455 31 I N 3.116 123.400 120.570 -0.476 0.000 2.754 31 I HA -0.271 3.899 4.170 0.000 0.000 0.126 31 I C -0.279 175.782 176.117 -0.092 0.000 0.885 31 I CA 1.124 62.267 61.300 -0.260 0.000 2.786 31 I CB -0.985 36.882 38.000 -0.221 0.000 0.576 31 I HN 0.503 nan 8.210 nan 0.000 0.352 32 L N 3.898 125.078 121.223 -0.072 0.000 2.547 32 L HA 0.031 4.371 4.340 0.000 0.000 0.218 32 L C 1.978 178.829 176.870 -0.032 0.000 1.048 32 L CA 0.806 55.627 54.840 -0.032 0.000 0.859 32 L CB -0.389 41.660 42.059 -0.017 0.000 1.128 32 L HN 0.710 nan 8.230 nan 0.000 0.483 33 T N 0.868 115.398 114.554 -0.040 0.000 2.721 33 T HA -0.266 4.084 4.350 0.000 0.000 0.268 33 T C 1.739 176.422 174.700 -0.028 0.000 1.038 33 T CA 2.048 64.129 62.100 -0.032 0.000 1.145 33 T CB -0.082 68.764 68.868 -0.035 0.000 0.858 33 T HN 0.354 nan 8.240 nan 0.000 0.459 34 K N 0.272 120.654 120.400 -0.031 0.000 2.459 34 K HA 0.084 4.404 4.320 0.000 0.000 0.193 34 K C 0.367 176.955 176.600 -0.021 0.000 1.030 34 K CA 0.154 56.426 56.287 -0.025 0.000 1.026 34 K CB 0.159 32.643 32.500 -0.025 0.000 0.809 34 K HN 0.270 nan 8.250 nan 0.000 0.504 35 K N 1.189 121.576 120.400 -0.021 0.000 2.098 35 K HA 0.367 4.687 4.320 0.000 0.000 0.261 35 K C -0.425 176.160 176.600 -0.025 0.000 0.987 35 K CA -0.610 55.665 56.287 -0.020 0.000 0.916 35 K CB 1.539 34.030 32.500 -0.015 0.000 1.039 35 K HN 0.127 nan 8.250 nan 0.000 0.455 36 A N 1.398 124.201 122.820 -0.030 0.000 2.462 36 A HA 0.066 4.386 4.320 0.000 0.000 0.243 36 A C 1.035 178.589 177.584 -0.049 0.000 1.076 36 A CA -0.178 51.836 52.037 -0.039 0.000 0.773 36 A CB 0.114 19.088 19.000 -0.044 0.000 1.010 36 A HN 0.809 nan 8.150 nan 0.000 0.493 37 T N 1.424 115.948 114.554 -0.049 0.000 2.720 37 T HA -0.184 4.166 4.350 0.000 0.000 0.268 37 T C 1.946 176.591 174.700 -0.092 0.000 1.037 37 T CA 1.858 63.925 62.100 -0.055 0.000 1.144 37 T CB -0.209 68.631 68.868 -0.046 0.000 0.864 37 T HN 0.784 nan 8.240 nan 0.000 0.444 38 K N 1.258 121.587 120.400 -0.117 0.000 1.991 38 K HA -0.205 4.115 4.320 0.000 0.000 0.212 38 K C 2.492 178.935 176.600 -0.262 0.000 1.049 38 K CA 1.697 57.856 56.287 -0.213 0.000 0.932 38 K CB -0.222 32.171 32.500 -0.178 0.000 0.717 38 K HN 0.184 nan 8.250 nan 0.000 0.441 39 R N 0.899 121.310 120.500 -0.148 0.000 2.113 39 R HA -0.197 4.143 4.340 0.000 0.000 0.244 39 R C 2.020 178.277 176.300 -0.073 0.000 1.142 39 R CA 2.375 58.418 56.100 -0.095 0.000 0.953 39 R CB -0.098 30.173 30.300 -0.049 0.000 0.860 39 R HN 0.223 nan 8.270 nan 0.000 0.438 40 K N -0.309 120.054 120.400 -0.061 0.000 2.155 40 K HA -0.119 4.201 4.320 0.000 0.000 0.203 40 K C 2.278 178.867 176.600 -0.018 0.000 1.052 40 K CA 1.225 57.496 56.287 -0.026 0.000 0.948 40 K CB -0.159 32.331 32.500 -0.017 0.000 0.728 40 K HN 0.189 nan 8.250 nan 0.000 0.448 41 R N 0.710 121.169 120.500 -0.067 0.000 2.105 41 R HA -0.152 4.188 4.340 0.000 0.000 0.239 41 R C 1.534 177.869 176.300 0.058 0.000 1.135 41 R CA 1.611 57.685 56.100 -0.043 0.000 0.967 41 R CB -0.116 30.112 30.300 -0.120 0.000 0.861 41 R HN 0.444 nan 8.270 nan 0.000 0.442 42 H N -0.742 118.321 119.070 -0.011 0.000 2.535 42 H HA 0.041 4.597 4.556 0.000 0.000 0.273 42 H C 1.829 177.145 175.328 -0.019 0.000 0.983 42 H CA 0.488 56.526 56.048 -0.017 0.000 1.238 42 H CB 0.322 30.058 29.762 -0.044 0.000 1.412 42 H HN 0.186 nan 8.280 nan 0.000 0.562 43 L N -0.000 121.277 121.223 0.091 0.000 2.240 43 L HA -0.069 4.271 4.340 0.000 0.000 0.211 43 L C 2.465 179.465 176.870 0.217 0.000 1.106 43 L CA 0.546 55.434 54.840 0.080 0.000 0.793 43 L CB -0.157 41.925 42.059 0.037 0.000 0.927 43 L HN 0.205 nan 8.230 nan 0.000 0.446 44 R N 0.245 120.826 120.500 0.135 0.000 2.096 44 R HA -0.097 4.243 4.340 0.000 0.000 0.240 44 R C -1.156 175.198 176.300 0.090 0.000 1.139 44 R CA 0.846 57.005 56.100 0.097 0.000 0.952 44 R CB -1.652 28.686 30.300 0.064 0.000 0.854 44 R HN 0.327 nan 8.270 nan 0.000 0.436 45 P HA 0.000 nan 4.420 nan 0.000 0.271 45 P C -0.471 176.810 177.300 -0.032 0.000 1.244 45 P CA 0.301 63.426 63.100 0.043 0.000 0.793 45 P CB 0.542 32.278 31.700 0.060 0.000 0.984 46 K N -0.042 120.299 120.400 -0.097 0.000 2.318 46 K HA 0.704 5.024 4.320 0.000 0.000 0.243 46 K C 0.167 176.578 176.600 -0.316 0.000 1.047 46 K CA -0.396 55.754 56.287 -0.229 0.000 0.937 46 K CB 0.274 32.685 32.500 -0.148 0.000 1.225 46 K HN 0.724 nan 8.250 nan 0.000 0.506 47 A N 0.283 122.825 122.820 -0.464 0.000 2.597 47 A HA 0.493 4.813 4.320 0.000 0.000 0.292 47 A C -1.041 176.382 177.584 -0.268 0.000 1.057 47 A CA -0.809 50.995 52.037 -0.389 0.000 0.674 47 A CB 1.033 19.700 19.000 -0.556 0.000 1.278 47 A HN 0.448 nan 8.150 nan 0.000 0.416 48 M N 1.775 121.360 119.600 -0.025 0.000 2.249 48 M HA 0.361 4.841 4.480 0.000 0.000 0.351 48 M C 0.508 176.970 176.300 0.270 0.000 1.180 48 M CA -0.429 54.946 55.300 0.125 0.000 1.127 48 M CB 1.042 33.691 32.600 0.082 0.000 1.546 48 M HN 0.914 nan 8.290 nan 0.000 0.461 49 V N 2.915 123.028 119.914 0.331 0.000 2.775 49 V HA 0.385 4.505 4.120 0.000 0.000 0.299 49 V C 0.400 176.577 176.094 0.138 0.000 1.062 49 V CA -0.328 62.122 62.300 0.250 0.000 1.063 49 V CB 1.274 33.184 31.823 0.145 0.000 0.994 49 V HN 1.038 nan 8.190 nan 0.000 0.483 50 S N 4.414 120.170 115.700 0.093 0.000 2.655 50 S HA 0.426 4.896 4.470 0.000 0.000 0.265 50 S C 0.710 175.330 174.600 0.034 0.000 1.240 50 S CA -0.441 57.798 58.200 0.065 0.000 0.986 50 S CB 1.016 64.251 63.200 0.058 0.000 0.985 50 S HN 0.791 nan 8.310 nan 0.000 0.562 51 K N 1.199 121.616 120.400 0.027 0.000 2.057 51 K HA 0.090 4.410 4.320 0.000 0.000 0.207 51 K C 2.252 178.852 176.600 -0.000 0.000 1.049 51 K CA 1.616 57.912 56.287 0.016 0.000 0.931 51 K CB -1.240 31.268 32.500 0.015 0.000 0.714 51 K HN 0.788 nan 8.250 nan 0.000 0.440 52 G N 0.886 109.684 108.800 -0.003 0.000 2.442 52 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 52 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 52 G C 0.927 175.807 174.900 -0.035 0.000 1.141 52 G CA 1.159 46.251 45.100 -0.015 0.000 0.763 52 G HN 0.249 nan 8.290 nan 0.000 0.554 53 D N -0.088 120.285 120.400 -0.044 0.000 2.249 53 D HA -0.001 4.639 4.640 0.000 0.000 0.205 53 D C 2.321 178.538 176.300 -0.139 0.000 0.962 53 D CA -0.006 53.938 54.000 -0.092 0.000 0.860 53 D CB -0.166 40.576 40.800 -0.096 0.000 0.955 53 D HN 0.159 nan 8.370 nan 0.000 0.505 54 L N 1.243 122.416 121.223 -0.084 0.000 2.129 54 L HA -0.081 4.259 4.340 0.000 0.000 0.212 54 L C 2.193 179.003 176.870 -0.100 0.000 1.087 54 L CA 1.542 56.339 54.840 -0.071 0.000 0.757 54 L CB -0.894 41.176 42.059 0.018 0.000 0.896 54 L HN 0.057 nan 8.230 nan 0.000 0.434 55 G N -0.779 107.972 108.800 -0.081 0.000 2.453 55 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 55 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 55 G C 1.438 176.269 174.900 -0.115 0.000 1.201 55 G CA 0.868 45.922 45.100 -0.076 0.000 0.784 55 G HN 0.270 nan 8.290 nan 0.000 0.545 56 L N 0.670 121.812 121.223 -0.134 0.000 1.990 56 L HA -0.107 4.233 4.340 0.000 0.000 0.213 56 L C 3.192 179.918 176.870 -0.240 0.000 1.072 56 L CA 1.219 55.967 54.840 -0.154 0.000 0.755 56 L CB -1.652 40.322 42.059 -0.141 0.000 0.889 56 L HN 0.115 nan 8.230 nan 0.000 0.432 57 V N 0.114 119.791 119.914 -0.395 0.000 2.392 57 V HA -0.272 3.848 4.120 0.000 0.000 0.249 57 V C 2.586 178.353 176.094 -0.545 0.000 1.059 57 V CA 1.495 63.394 62.300 -0.669 0.000 1.051 57 V CB -0.296 30.813 31.823 -1.189 0.000 0.658 57 V HN 0.318 nan 8.190 nan 0.000 0.455 58 I N 0.427 120.792 120.570 -0.343 0.000 2.353 58 I HA -0.158 4.013 4.170 0.000 0.000 0.248 58 I C 2.560 178.612 176.117 -0.109 0.000 1.119 58 I CA 1.359 62.567 61.300 -0.154 0.000 1.417 58 I CB -0.594 37.391 38.000 -0.027 0.000 1.078 58 I HN 0.299 nan 8.210 nan 0.000 0.421 59 A N -0.489 122.264 122.820 -0.113 0.000 2.172 59 A HA -0.163 4.157 4.320 0.000 0.000 0.216 59 A C 2.132 179.673 177.584 -0.071 0.000 1.154 59 A CA 1.107 53.096 52.037 -0.079 0.000 0.701 59 A CB -0.788 18.170 19.000 -0.071 0.000 0.789 59 A HN 0.564 nan 8.150 nan 0.000 0.465 60 C N -1.379 117.860 119.300 -0.102 0.000 2.926 60 C HA 0.447 4.907 4.460 0.000 0.000 0.272 60 C C 0.605 175.579 174.990 -0.026 0.000 1.249 60 C CA -0.205 58.776 59.018 -0.062 0.000 1.691 60 C CB -1.138 26.557 27.740 -0.076 0.000 1.983 60 C HN 0.507 nan 8.230 nan 0.000 0.615 61 L N 1.242 122.441 121.223 -0.039 0.000 2.511 61 L HA 0.246 4.586 4.340 0.000 0.000 0.252 61 L C -1.719 175.180 176.870 0.048 0.000 1.542 61 L CA -0.809 54.056 54.840 0.040 0.000 0.822 61 L CB 0.620 42.702 42.059 0.039 0.000 1.050 61 L HN -0.096 nan 8.230 nan 0.000 0.516 62 P HA -0.135 nan 4.420 nan 0.000 0.228 62 P C 0.513 177.639 177.300 -0.290 0.000 1.151 62 P CA 1.250 64.248 63.100 -0.171 0.000 0.770 62 P CB 0.095 31.628 31.700 -0.279 0.000 0.786 63 Y N -0.891 119.438 120.300 0.049 0.000 2.584 63 Y HA 0.457 5.007 4.550 -0.000 0.000 0.254 63 Y C 1.646 177.588 175.900 0.071 0.000 1.177 63 Y CA -0.637 57.492 58.100 0.050 0.000 1.216 63 Y CB -0.172 38.311 38.460 0.038 0.000 1.172 63 Y HN -0.073 nan 8.280 nan 0.000 0.529 64 A N 0.000 122.948 122.820 0.213 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.174 52.037 0.228 0.000 0.836 64 A CB 0.000 19.234 19.000 0.390 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486