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 1vt2_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 0.000 177.330 177.300 0.050 0.000 1.155 1 P CA 0.000 63.118 63.100 0.030 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 K N 2.640 123.076 120.400 0.060 0.000 2.258 2 K HA 0.518 4.838 4.320 -0.000 0.000 0.284 2 K C 0.390 177.061 176.600 0.118 0.000 1.051 2 K CA -0.752 55.604 56.287 0.116 0.000 0.923 2 K CB 1.501 34.078 32.500 0.128 0.000 1.046 2 K HN 0.251 nan 8.250 nan 0.000 0.474 3 I N 2.211 122.909 120.570 0.213 0.000 3.087 3 I HA -0.219 3.951 4.170 -0.000 0.000 0.318 3 I C 0.516 176.696 176.117 0.106 0.000 1.209 3 I CA 0.872 62.289 61.300 0.195 0.000 1.460 3 I CB 0.029 38.203 38.000 0.291 0.000 1.306 3 I HN 0.607 nan 8.210 nan 0.000 0.560 4 K N 3.396 123.830 120.400 0.057 0.000 2.156 4 K HA 0.389 4.709 4.320 -0.000 0.000 0.254 4 K C -0.605 176.017 176.600 0.037 0.000 0.950 4 K CA -0.505 55.787 56.287 0.007 0.000 0.849 4 K CB 1.616 34.115 32.500 -0.002 0.000 1.100 4 K HN 0.483 nan 8.250 nan 0.000 0.434 5 T N 1.675 116.240 114.554 0.018 0.000 2.799 5 T HA 0.127 4.477 4.350 -0.000 0.000 0.286 5 T C -0.217 174.503 174.700 0.034 0.000 0.973 5 T CA -0.637 61.492 62.100 0.048 0.000 1.035 5 T CB 0.955 69.856 68.868 0.056 0.000 0.932 5 T HN 0.225 nan 8.240 nan 0.000 0.469 6 V N 5.513 125.448 119.914 0.035 0.000 2.516 6 V HA -0.043 4.077 4.120 -0.000 0.000 0.240 6 V C 1.951 178.071 176.094 0.043 0.000 1.084 6 V CA 0.290 62.608 62.300 0.030 0.000 1.254 6 V CB -0.936 30.900 31.823 0.021 0.000 1.224 6 V HN 0.648 nan 8.190 nan 0.000 0.480 7 R N 3.856 124.376 120.500 0.032 0.000 2.139 7 R HA -0.138 4.202 4.340 -0.000 0.000 0.243 7 R C 2.164 178.488 176.300 0.040 0.000 1.145 7 R CA 1.779 57.898 56.100 0.032 0.000 0.976 7 R CB -0.887 29.423 30.300 0.017 0.000 0.866 7 R HN 0.685 nan 8.270 nan 0.000 0.449 8 G N -0.803 108.020 108.800 0.038 0.000 2.433 8 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 8 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 8 G C 1.429 176.365 174.900 0.060 0.000 1.186 8 G CA 0.859 45.981 45.100 0.037 0.000 0.779 8 G HN 0.467 nan 8.290 nan 0.000 0.543 9 A N 0.505 123.396 122.820 0.117 0.000 2.119 9 A HA 0.540 4.860 4.320 -0.000 0.000 0.216 9 A C 2.341 180.105 177.584 0.301 0.000 1.152 9 A CA 1.453 53.653 52.037 0.271 0.000 0.708 9 A CB -0.241 18.966 19.000 0.345 0.000 0.805 9 A HN 0.767 nan 8.150 nan 0.000 0.460 10 A N -0.629 122.292 122.820 0.168 0.000 2.291 10 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 10 A C 1.330 178.978 177.584 0.107 0.000 1.262 10 A CA 0.460 52.591 52.037 0.157 0.000 0.867 10 A CB -0.267 18.802 19.000 0.114 0.000 0.888 10 A HN 0.451 nan 8.150 nan 0.000 0.487 11 K N -0.413 120.028 120.400 0.067 0.000 2.477 11 K HA 0.118 4.438 4.320 -0.000 0.000 0.208 11 K C 0.501 177.079 176.600 -0.036 0.000 1.117 11 K CA -0.056 56.242 56.287 0.020 0.000 1.039 11 K CB 0.702 33.208 32.500 0.009 0.000 0.937 11 K HN 0.433 nan 8.250 nan 0.000 0.570 12 R N 0.176 120.607 120.500 -0.115 0.000 2.563 12 R HA 0.259 4.599 4.340 -0.000 0.000 0.443 12 R C -0.826 175.177 176.300 -0.494 0.000 0.956 12 R CA -0.254 55.675 56.100 -0.285 0.000 1.141 12 R CB -0.067 29.999 30.300 -0.391 0.000 1.553 12 R HN -0.123 nan 8.270 nan 0.000 0.577 13 F N 1.191 121.202 119.950 0.102 0.000 2.547 13 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 13 F C 0.077 176.027 175.800 0.250 0.000 1.121 13 F CA -0.947 57.159 58.000 0.176 0.000 0.911 13 F CB 2.371 41.401 39.000 0.049 0.000 1.179 13 F HN -0.257 nan 8.300 nan 0.000 0.443 14 K N 4.055 124.758 120.400 0.505 0.000 2.601 14 K HA 0.282 4.602 4.320 -0.000 0.000 0.249 14 K C -0.804 175.911 176.600 0.192 0.000 0.966 14 K CA -0.528 55.934 56.287 0.292 0.000 0.827 14 K CB 2.127 34.727 32.500 0.166 0.000 1.178 14 K HN 0.775 nan 8.250 nan 0.000 0.437 15 K N 0.953 121.377 120.400 0.041 0.000 2.132 15 K HA 0.241 4.561 4.320 -0.000 0.000 0.240 15 K C 0.497 177.005 176.600 -0.153 0.000 1.036 15 K CA 0.344 56.464 56.287 -0.280 0.000 0.888 15 K CB 0.687 32.967 32.500 -0.367 0.000 1.071 15 K HN 0.825 nan 8.250 nan 0.000 0.502 16 T N -3.265 111.172 114.554 -0.195 0.000 2.565 16 T HA 0.309 4.659 4.350 -0.000 0.000 0.253 16 T C 0.772 175.416 174.700 -0.093 0.000 0.868 16 T CA -0.362 61.675 62.100 -0.105 0.000 1.213 16 T CB 0.584 69.406 68.868 -0.077 0.000 1.518 16 T HN 0.441 nan 8.240 nan 0.000 0.474 17 G N 0.418 109.178 108.800 -0.066 0.000 3.496 17 G HA2 0.489 4.449 3.960 -0.000 0.000 0.273 17 G HA3 0.489 4.449 3.960 -0.000 0.000 0.273 17 G C -0.091 174.775 174.900 -0.056 0.000 1.279 17 G CA -0.006 45.063 45.100 -0.052 0.000 1.041 17 G HN 0.728 nan 8.290 nan 0.000 0.539 18 K N -2.203 118.147 120.400 -0.085 0.000 2.711 18 K HA 0.454 4.774 4.320 -0.000 0.000 0.294 18 K C 1.252 177.767 176.600 -0.142 0.000 1.037 18 K CA 0.043 56.281 56.287 -0.081 0.000 0.858 18 K CB -0.063 32.407 32.500 -0.050 0.000 1.521 18 K HN 0.003 nan 8.250 nan 0.000 0.386 19 G N 0.506 109.239 108.800 -0.111 0.000 2.517 19 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 19 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 19 G C 0.731 175.460 174.900 -0.285 0.000 1.109 19 G CA 0.808 45.820 45.100 -0.146 0.000 0.746 19 G HN 0.791 nan 8.290 nan 0.000 0.576 20 G N -1.225 107.486 108.800 -0.148 0.000 2.905 20 G HA2 0.170 4.130 3.960 -0.000 0.000 0.233 20 G HA3 0.170 4.130 3.960 -0.000 0.000 0.233 20 G C 0.052 174.795 174.900 -0.262 0.000 1.243 20 G CA -0.209 44.854 45.100 -0.063 0.000 0.856 20 G HN 0.177 nan 8.290 nan 0.000 0.594 21 F N -0.777 119.244 119.950 0.119 0.000 2.856 21 F HA 0.319 4.846 4.527 0.000 0.000 0.338 21 F C 1.052 176.990 175.800 0.231 0.000 1.100 21 F CA -0.420 57.692 58.000 0.186 0.000 1.150 21 F CB 0.455 39.588 39.000 0.221 0.000 1.101 21 F HN 0.436 nan 8.300 nan 0.000 0.548 22 K N 2.395 122.962 120.400 0.278 0.000 5.275 22 K HA -0.254 4.066 4.320 -0.000 0.000 0.346 22 K C -0.257 176.431 176.600 0.147 0.000 0.796 22 K CA 0.500 56.860 56.287 0.121 0.000 1.003 22 K CB -0.943 31.593 32.500 0.060 0.000 1.951 22 K HN 0.655 nan 8.250 nan 0.000 0.372 23 H N 0.066 119.250 119.070 0.190 0.000 2.580 23 H HA 0.498 5.054 4.556 -0.000 0.000 0.324 23 H C 0.692 176.058 175.328 0.062 0.000 1.436 23 H CA -0.928 55.157 56.048 0.061 0.000 1.464 23 H CB 0.609 30.372 29.762 0.001 0.000 1.752 23 H HN 0.113 nan 8.280 nan 0.000 0.726 24 K N -0.849 119.660 120.400 0.181 0.000 2.952 24 K HA 0.200 4.520 4.320 -0.000 0.000 0.323 24 K C -0.697 176.139 176.600 0.393 0.000 1.003 24 K CA -0.387 56.010 56.287 0.183 0.000 1.156 24 K CB 0.049 32.600 32.500 0.086 0.000 1.339 24 K HN 0.749 nan 8.250 nan 0.000 0.516 25 H N -1.192 117.942 119.070 0.107 0.000 3.018 25 H HA 0.377 4.933 4.556 -0.000 0.000 0.334 25 H C -0.797 174.571 175.328 0.068 0.000 0.983 25 H CA -0.271 55.848 56.048 0.118 0.000 1.363 25 H CB 1.463 31.274 29.762 0.082 0.000 1.668 25 H HN 0.664 nan 8.280 nan 0.000 0.513 26 A N 2.414 125.273 122.820 0.065 0.000 2.310 26 A HA 0.263 4.583 4.320 -0.000 0.000 0.260 26 A C 0.837 178.468 177.584 0.078 0.000 1.112 26 A CA 0.247 52.313 52.037 0.048 0.000 0.804 26 A CB 0.016 19.016 19.000 -0.000 0.000 1.081 26 A HN 1.071 nan 8.150 nan 0.000 0.499 27 N N -2.039 116.704 118.700 0.071 0.000 2.862 27 N HA -0.128 4.612 4.740 -0.000 0.000 0.248 27 N C -0.989 174.573 175.510 0.087 0.000 1.116 27 N CA 0.827 53.924 53.050 0.077 0.000 0.727 27 N CB -0.777 37.751 38.487 0.068 0.000 1.083 27 N HN 0.628 nan 8.380 nan 0.000 0.555 28 L N 0.863 122.138 121.223 0.086 0.000 2.595 28 L HA 0.328 4.668 4.340 -0.000 0.000 0.259 28 L C 0.300 177.196 176.870 0.042 0.000 1.033 28 L CA -0.168 54.713 54.840 0.068 0.000 0.901 28 L CB 0.608 42.708 42.059 0.069 0.000 1.151 28 L HN 0.388 nan 8.230 nan 0.000 0.453 29 R N -0.411 120.108 120.500 0.032 0.000 2.417 29 R HA 0.088 4.428 4.340 -0.000 0.000 0.050 29 R C -0.479 175.744 176.300 -0.128 0.000 0.514 29 R CA -0.234 55.836 56.100 -0.050 0.000 0.894 29 R CB -0.451 29.796 30.300 -0.089 0.000 0.910 29 R HN 0.550 nan 8.270 nan 0.000 0.557 30 H N 0.608 119.684 119.070 0.010 0.000 5.246 30 H HA 0.542 5.098 4.556 -0.000 0.000 0.117 30 H C -0.018 175.314 175.328 0.008 0.000 1.327 30 H CA -0.069 55.984 56.048 0.007 0.000 0.393 30 H CB 0.519 30.285 29.762 0.007 0.000 1.660 30 H HN -0.106 nan 8.280 nan 0.000 0.203 31 I N 2.795 123.488 120.570 0.205 0.000 2.533 31 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 31 I C -0.015 176.146 176.117 0.074 0.000 1.109 31 I CA 0.839 62.196 61.300 0.095 0.000 1.412 31 I CB 0.704 38.737 38.000 0.055 0.000 1.396 31 I HN 0.420 nan 8.210 nan 0.000 0.543 32 L N 3.695 124.949 121.223 0.051 0.000 3.406 32 L HA -0.009 4.331 4.340 -0.000 0.000 0.309 32 L C 2.018 178.906 176.870 0.029 0.000 1.159 32 L CA 0.190 55.054 54.840 0.040 0.000 1.122 32 L CB 0.195 42.275 42.059 0.036 0.000 1.633 32 L HN 0.710 nan 8.230 nan 0.000 0.607 33 T N 1.368 115.938 114.554 0.027 0.000 2.665 33 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 33 T C 1.774 176.485 174.700 0.019 0.000 1.035 33 T CA 2.574 64.686 62.100 0.020 0.000 1.151 33 T CB 0.039 68.918 68.868 0.018 0.000 0.862 33 T HN 0.477 nan 8.240 nan 0.000 0.438 34 K N 0.868 121.280 120.400 0.020 0.000 2.103 34 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 34 K C 0.984 177.595 176.600 0.018 0.000 1.052 34 K CA 0.609 56.906 56.287 0.017 0.000 0.945 34 K CB -0.148 32.361 32.500 0.015 0.000 0.722 34 K HN 0.251 nan 8.250 nan 0.000 0.443 35 K N 1.761 122.175 120.400 0.023 0.000 2.448 35 K HA 0.156 4.476 4.320 -0.000 0.000 0.278 35 K C 0.019 176.633 176.600 0.024 0.000 1.009 35 K CA -0.070 56.232 56.287 0.025 0.000 0.995 35 K CB 0.732 33.252 32.500 0.033 0.000 0.917 35 K HN 0.262 nan 8.250 nan 0.000 0.481 36 A N 1.947 124.781 122.820 0.024 0.000 2.386 36 A HA 0.054 4.374 4.320 -0.000 0.000 0.248 36 A C 1.498 179.100 177.584 0.030 0.000 1.082 36 A CA -0.076 51.976 52.037 0.024 0.000 0.789 36 A CB 0.160 19.174 19.000 0.022 0.000 1.025 36 A HN 0.857 nan 8.150 nan 0.000 0.490 37 T N -0.527 114.043 114.554 0.027 0.000 2.915 37 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 37 T C 1.625 176.350 174.700 0.042 0.000 1.071 37 T CA 1.570 63.687 62.100 0.028 0.000 1.132 37 T CB -0.199 68.681 68.868 0.020 0.000 0.878 37 T HN 0.716 nan 8.240 nan 0.000 0.479 38 K N 1.289 121.721 120.400 0.054 0.000 1.984 38 K HA -0.055 4.265 4.320 -0.000 0.000 0.209 38 K C 2.703 179.381 176.600 0.131 0.000 1.046 38 K CA 0.946 57.290 56.287 0.096 0.000 0.934 38 K CB -0.281 32.266 32.500 0.078 0.000 0.717 38 K HN 0.257 nan 8.250 nan 0.000 0.438 39 R N 0.845 121.391 120.500 0.077 0.000 2.154 39 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 39 R C 1.716 178.069 176.300 0.088 0.000 1.155 39 R CA 2.078 58.217 56.100 0.065 0.000 0.979 39 R CB 0.049 30.372 30.300 0.038 0.000 0.869 39 R HN 0.230 nan 8.270 nan 0.000 0.452 40 K N -0.892 119.551 120.400 0.072 0.000 2.284 40 K HA 0.025 4.345 4.320 -0.000 0.000 0.198 40 K C 2.003 178.626 176.600 0.038 0.000 1.048 40 K CA 0.045 56.365 56.287 0.054 0.000 0.987 40 K CB 0.018 32.540 32.500 0.037 0.000 0.800 40 K HN -0.008 nan 8.250 nan 0.000 0.486 41 R N 1.056 121.579 120.500 0.040 0.000 2.280 41 R HA -0.066 4.274 4.340 -0.000 0.000 0.207 41 R C 0.673 176.928 176.300 -0.076 0.000 1.043 41 R CA 1.257 57.345 56.100 -0.019 0.000 1.006 41 R CB -0.065 30.220 30.300 -0.025 0.000 0.885 41 R HN 0.338 nan 8.270 nan 0.000 0.467 42 H N -1.340 117.708 119.070 -0.037 0.000 2.562 42 H HA 0.103 4.659 4.556 -0.000 0.000 0.267 42 H C 0.757 176.016 175.328 -0.115 0.000 0.959 42 H CA 0.464 56.480 56.048 -0.053 0.000 1.204 42 H CB 0.608 30.357 29.762 -0.021 0.000 1.430 42 H HN -0.000 nan 8.280 nan 0.000 0.545 43 L N -0.292 120.929 121.223 -0.003 0.000 2.607 43 L HA 0.172 4.512 4.340 -0.000 0.000 0.228 43 L C 1.918 178.682 176.870 -0.176 0.000 1.123 43 L CA 0.687 55.453 54.840 -0.124 0.000 0.890 43 L CB -0.027 42.061 42.059 0.047 0.000 1.103 43 L HN 0.091 nan 8.230 nan 0.000 0.468 44 R N 0.298 120.724 120.500 -0.123 0.000 2.052 44 R HA 0.074 4.414 4.340 -0.000 0.000 0.226 44 R C -1.187 175.032 176.300 -0.136 0.000 1.145 44 R CA 0.236 56.275 56.100 -0.101 0.000 0.952 44 R CB -1.249 29.010 30.300 -0.069 0.000 0.847 44 R HN 0.232 nan 8.270 nan 0.000 0.431 45 P HA -0.025 nan 4.420 nan 0.000 0.266 45 P C -1.350 175.830 177.300 -0.200 0.000 1.193 45 P CA 0.569 63.585 63.100 -0.139 0.000 0.770 45 P CB 0.522 32.145 31.700 -0.128 0.000 0.836 46 K N 0.958 121.280 120.400 -0.130 0.000 2.221 46 K HA 0.799 5.119 4.320 -0.000 0.000 0.258 46 K C -0.466 176.081 176.600 -0.088 0.000 0.944 46 K CA -0.904 55.317 56.287 -0.110 0.000 0.823 46 K CB 1.894 34.367 32.500 -0.046 0.000 1.113 46 K HN 0.422 nan 8.250 nan 0.000 0.431 47 A N 3.007 125.779 122.820 -0.080 0.000 2.468 47 A HA 0.830 5.150 4.320 -0.000 0.000 0.277 47 A C -0.382 177.018 177.584 -0.307 0.000 1.203 47 A CA -1.022 50.963 52.037 -0.087 0.000 0.932 47 A CB 0.687 19.731 19.000 0.074 0.000 1.438 47 A HN 0.904 nan 8.150 nan 0.000 0.468 48 M N -0.015 119.555 119.600 -0.050 0.000 2.821 48 M HA 0.664 5.144 4.480 -0.000 0.000 0.304 48 M C 0.047 176.598 176.300 0.418 0.000 1.233 48 M CA -0.720 54.681 55.300 0.169 0.000 0.851 48 M CB 0.648 33.358 32.600 0.183 0.000 1.723 48 M HN 0.970 nan 8.290 nan 0.000 0.493 49 V N 0.985 121.213 119.914 0.523 0.000 3.237 49 V HA 0.487 4.607 4.120 -0.000 0.000 0.305 49 V C 0.019 176.233 176.094 0.199 0.000 1.096 49 V CA -0.178 62.314 62.300 0.320 0.000 1.130 49 V CB 0.680 32.635 31.823 0.220 0.000 1.048 49 V HN 0.979 nan 8.190 nan 0.000 0.484 50 S N 1.413 117.187 115.700 0.122 0.000 2.622 50 S HA 0.507 4.977 4.470 -0.000 0.000 0.283 50 S C 0.150 174.783 174.600 0.056 0.000 1.197 50 S CA -0.207 58.047 58.200 0.089 0.000 1.146 50 S CB 1.047 64.293 63.200 0.077 0.000 1.007 50 S HN 1.172 nan 8.310 nan 0.000 0.478 51 K N 3.079 123.513 120.400 0.057 0.000 8.712 51 K HA -0.354 3.966 4.320 -0.000 0.000 0.470 51 K C 1.828 178.440 176.600 0.020 0.000 0.547 51 K CA 2.636 58.945 56.287 0.037 0.000 1.579 51 K CB -1.803 30.715 32.500 0.031 0.000 0.837 51 K HN 0.796 nan 8.250 nan 0.000 1.053 52 G N -0.087 108.721 108.800 0.014 0.000 2.574 52 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.220 52 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.220 52 G C 1.119 176.013 174.900 -0.010 0.000 1.173 52 G CA 1.807 46.908 45.100 0.002 0.000 0.772 52 G HN 0.645 nan 8.290 nan 0.000 0.585 53 D N -0.087 120.307 120.400 -0.010 0.000 2.183 53 D HA -0.024 4.616 4.640 -0.000 0.000 0.203 53 D C 2.393 178.656 176.300 -0.062 0.000 0.969 53 D CA 0.330 54.309 54.000 -0.036 0.000 0.842 53 D CB -0.326 40.456 40.800 -0.031 0.000 0.957 53 D HN 0.240 nan 8.370 nan 0.000 0.484 54 L N 1.574 122.784 121.223 -0.021 0.000 1.976 54 L HA -0.163 4.177 4.340 -0.000 0.000 0.223 54 L C 2.169 179.005 176.870 -0.057 0.000 1.081 54 L CA 2.449 57.282 54.840 -0.012 0.000 0.784 54 L CB -1.162 40.929 42.059 0.053 0.000 0.896 54 L HN 0.109 nan 8.230 nan 0.000 0.438 55 G N -1.561 107.219 108.800 -0.033 0.000 2.615 55 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.213 55 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.213 55 G C 1.255 176.113 174.900 -0.070 0.000 1.135 55 G CA 0.869 45.946 45.100 -0.038 0.000 0.772 55 G HN 0.367 nan 8.290 nan 0.000 0.542 56 L N -0.182 120.977 121.223 -0.106 0.000 2.116 56 L HA 0.136 4.476 4.340 -0.000 0.000 0.200 56 L C 2.957 179.706 176.870 -0.203 0.000 1.084 56 L CA 0.794 55.557 54.840 -0.127 0.000 0.766 56 L CB -0.925 41.063 42.059 -0.119 0.000 0.930 56 L HN 0.045 nan 8.230 nan 0.000 0.453 57 V N 0.142 119.846 119.914 -0.349 0.000 2.392 57 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 57 V C 2.406 178.212 176.094 -0.480 0.000 1.059 57 V CA 1.593 63.537 62.300 -0.594 0.000 1.051 57 V CB -0.579 30.526 31.823 -1.196 0.000 0.658 57 V HN 0.355 nan 8.190 nan 0.000 0.455 58 I N 0.608 120.992 120.570 -0.310 0.000 2.423 58 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 58 I C 2.379 178.452 176.117 -0.072 0.000 1.151 58 I CA 1.603 62.842 61.300 -0.102 0.000 1.421 58 I CB -0.495 37.514 38.000 0.015 0.000 1.079 58 I HN 0.356 nan 8.210 nan 0.000 0.431 59 A N -0.957 121.806 122.820 -0.096 0.000 2.195 59 A HA -0.035 4.285 4.320 -0.000 0.000 0.210 59 A C 2.250 179.800 177.584 -0.057 0.000 1.165 59 A CA 0.272 52.274 52.037 -0.058 0.000 0.806 59 A CB -0.547 18.423 19.000 -0.050 0.000 0.847 59 A HN 0.475 nan 8.150 nan 0.000 0.482 60 C N -0.926 118.312 119.300 -0.103 0.000 2.485 60 C HA 0.229 4.689 4.460 -0.000 0.000 0.278 60 C C 0.534 175.504 174.990 -0.032 0.000 1.356 60 C CA 0.587 59.557 59.018 -0.080 0.000 1.747 60 C CB -1.012 26.648 27.740 -0.133 0.000 2.001 60 C HN 0.627 nan 8.230 nan 0.000 0.501 61 L N -2.775 118.427 121.223 -0.035 0.000 2.475 61 L HA 0.437 4.777 4.340 -0.000 0.000 0.253 61 L C -2.229 174.696 176.870 0.092 0.000 1.483 61 L CA -1.417 53.452 54.840 0.049 0.000 0.869 61 L CB -0.543 41.548 42.059 0.054 0.000 1.086 61 L HN -0.205 nan 8.230 nan 0.000 0.514 62 P HA -0.113 nan 4.420 nan 0.000 0.215 62 P C 1.144 178.445 177.300 0.002 0.000 1.157 62 P CA 1.481 64.593 63.100 0.020 0.000 0.863 62 P CB 0.129 31.811 31.700 -0.031 0.000 0.787 63 Y N 0.454 120.777 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