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 2qox_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 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 2.161 122.608 120.400 0.079 0.000 2.219 2 K HA 0.488 4.808 4.320 0.000 0.000 0.258 2 K C 0.411 177.116 176.600 0.174 0.000 1.008 2 K CA -0.733 55.648 56.287 0.156 0.000 0.928 2 K CB 1.163 33.775 32.500 0.185 0.000 0.983 2 K HN 0.353 nan 8.250 nan 0.000 0.484 3 I N 1.751 122.479 120.570 0.262 0.000 2.648 3 I HA -0.048 4.122 4.170 0.000 0.000 0.284 3 I C 0.538 176.797 176.117 0.237 0.000 1.153 3 I CA 0.237 61.656 61.300 0.198 0.000 1.426 3 I CB 0.346 38.409 38.000 0.105 0.000 1.381 3 I HN 0.370 nan 8.210 nan 0.000 0.571 4 K N 4.836 125.313 120.400 0.127 0.000 2.211 4 K HA 0.286 4.606 4.320 0.000 0.000 0.275 4 K C -0.229 176.426 176.600 0.092 0.000 1.024 4 K CA -0.542 55.800 56.287 0.092 0.000 0.887 4 K CB 1.293 33.822 32.500 0.048 0.000 1.084 4 K HN 0.612 nan 8.250 nan 0.000 0.463 5 T N -1.399 113.215 114.554 0.099 0.000 2.817 5 T HA 0.139 4.489 4.350 0.000 0.000 0.293 5 T C 0.557 175.285 174.700 0.047 0.000 0.964 5 T CA -0.939 61.211 62.100 0.083 0.000 1.085 5 T CB 0.705 69.637 68.868 0.107 0.000 0.921 5 T HN 0.193 nan 8.240 nan 0.000 0.502 6 V N 4.569 124.502 119.914 0.031 0.000 2.399 6 V HA 0.028 4.148 4.120 0.000 0.000 0.245 6 V C 1.963 178.076 176.094 0.032 0.000 1.089 6 V CA -0.334 61.980 62.300 0.023 0.000 1.196 6 V CB -1.378 30.451 31.823 0.010 0.000 1.221 6 V HN 0.789 nan 8.190 nan 0.000 0.482 7 R N 4.643 125.161 120.500 0.029 0.000 2.179 7 R HA -0.202 4.138 4.340 0.000 0.000 0.238 7 R C 2.386 178.706 176.300 0.033 0.000 1.119 7 R CA 2.291 58.408 56.100 0.029 0.000 0.915 7 R CB -1.348 28.963 30.300 0.019 0.000 0.870 7 R HN 0.751 nan 8.270 nan 0.000 0.432 8 G N -0.723 108.093 108.800 0.026 0.000 2.550 8 G HA2 -0.296 3.664 3.960 0.000 0.000 0.222 8 G HA3 -0.296 3.664 3.960 0.000 0.000 0.222 8 G C 1.477 176.402 174.900 0.042 0.000 1.113 8 G CA 1.350 46.464 45.100 0.025 0.000 0.748 8 G HN 0.537 nan 8.290 nan 0.000 0.585 9 A N 1.093 123.953 122.820 0.067 0.000 1.872 9 A HA 0.397 4.717 4.320 0.000 0.000 0.214 9 A C 2.749 180.441 177.584 0.180 0.000 1.187 9 A CA 1.900 54.021 52.037 0.140 0.000 0.614 9 A CB -0.787 18.273 19.000 0.099 0.000 0.826 9 A HN 0.927 nan 8.150 nan 0.000 0.442 10 A N -0.426 122.464 122.820 0.117 0.000 2.272 10 A HA -0.074 4.246 4.320 0.000 0.000 0.213 10 A C 1.595 179.231 177.584 0.088 0.000 1.183 10 A CA 1.347 53.457 52.037 0.121 0.000 0.719 10 A CB -0.440 18.614 19.000 0.090 0.000 0.771 10 A HN 0.539 nan 8.150 nan 0.000 0.484 11 K N -0.950 119.479 120.400 0.048 0.000 2.437 11 K HA 0.217 4.537 4.320 0.000 0.000 0.205 11 K C 0.635 177.197 176.600 -0.064 0.000 1.026 11 K CA 0.027 56.316 56.287 0.003 0.000 1.153 11 K CB 0.353 32.852 32.500 -0.002 0.000 0.863 11 K HN 0.429 nan 8.250 nan 0.000 0.502 12 R N -0.946 119.476 120.500 -0.129 0.000 2.591 12 R HA 0.212 4.552 4.340 0.000 0.000 0.288 12 R C -0.433 175.457 176.300 -0.682 0.000 0.947 12 R CA -0.077 55.767 56.100 -0.426 0.000 1.085 12 R CB 0.635 30.563 30.300 -0.620 0.000 1.618 12 R HN -0.073 nan 8.270 nan 0.000 0.524 13 F N 1.468 121.445 119.950 0.044 0.000 2.640 13 F HA 0.551 5.078 4.527 -0.000 0.000 0.324 13 F C -0.619 175.281 175.800 0.167 0.000 1.077 13 F CA -1.040 57.019 58.000 0.098 0.000 0.965 13 F CB 1.557 40.537 39.000 -0.033 0.000 1.351 13 F HN -0.340 nan 8.300 nan 0.000 0.487 14 K N 1.372 122.084 120.400 0.521 0.000 2.579 14 K HA 0.233 4.553 4.320 0.000 0.000 0.257 14 K C -1.670 175.117 176.600 0.313 0.000 0.950 14 K CA -0.757 55.754 56.287 0.372 0.000 0.862 14 K CB 1.712 34.326 32.500 0.189 0.000 1.317 14 K HN 0.692 nan 8.250 nan 0.000 0.436 15 K N 1.568 122.071 120.400 0.173 0.000 2.494 15 K HA -0.003 4.317 4.320 0.000 0.000 0.273 15 K C 0.374 176.888 176.600 -0.144 0.000 0.970 15 K CA 1.210 57.355 56.287 -0.235 0.000 0.963 15 K CB 0.457 32.855 32.500 -0.169 0.000 0.913 15 K HN 0.876 nan 8.250 nan 0.000 0.502 16 T N -0.892 113.528 114.554 -0.223 0.000 2.619 16 T HA 0.328 4.678 4.350 0.000 0.000 0.244 16 T C 1.342 175.979 174.700 -0.105 0.000 0.893 16 T CA -0.189 61.842 62.100 -0.115 0.000 1.093 16 T CB 0.618 69.432 68.868 -0.091 0.000 1.567 16 T HN 0.468 nan 8.240 nan 0.000 0.549 17 G N 0.624 109.379 108.800 -0.075 0.000 2.653 17 G HA2 0.281 4.241 3.960 0.000 0.000 0.212 17 G HA3 0.281 4.241 3.960 0.000 0.000 0.212 17 G C 0.372 175.228 174.900 -0.074 0.000 1.138 17 G CA 1.161 46.225 45.100 -0.060 0.000 0.782 17 G HN 1.126 nan 8.290 nan 0.000 0.535 18 K N -4.546 115.786 120.400 -0.114 0.000 2.441 18 K HA 0.412 4.732 4.320 0.000 0.000 0.288 18 K C 1.517 177.992 176.600 -0.207 0.000 0.692 18 K CA -0.022 56.192 56.287 -0.122 0.000 0.566 18 K CB -0.537 31.915 32.500 -0.081 0.000 1.286 18 K HN -0.059 nan 8.250 nan 0.000 0.371 19 G N 0.567 109.263 108.800 -0.173 0.000 2.499 19 G HA2 0.023 3.983 3.960 0.000 0.000 0.221 19 G HA3 0.023 3.983 3.960 0.000 0.000 0.221 19 G C 0.799 175.456 174.900 -0.405 0.000 1.109 19 G CA 0.770 45.734 45.100 -0.226 0.000 0.749 19 G HN 0.693 nan 8.290 nan 0.000 0.568 20 G N -1.314 107.317 108.800 -0.282 0.000 2.785 20 G HA2 0.302 4.262 3.960 0.000 0.000 0.256 20 G HA3 0.302 4.262 3.960 0.000 0.000 0.256 20 G C 0.154 174.747 174.900 -0.512 0.000 1.248 20 G CA -0.101 44.875 45.100 -0.207 0.000 0.914 20 G HN 0.166 nan 8.290 nan 0.000 0.580 21 F N -1.237 118.758 119.950 0.074 0.000 2.743 21 F HA 0.316 4.843 4.527 0.000 0.000 0.356 21 F C 0.689 176.590 175.800 0.170 0.000 0.845 21 F CA 0.273 58.354 58.000 0.134 0.000 1.058 21 F CB 0.194 39.299 39.000 0.174 0.000 0.952 21 F HN 0.564 nan 8.300 nan 0.000 0.620 22 K N 0.673 121.272 120.400 0.332 0.000 2.598 22 K HA -0.238 4.082 4.320 0.000 0.000 0.593 22 K C -0.848 175.884 176.600 0.221 0.000 2.574 22 K CA 1.228 57.616 56.287 0.169 0.000 1.992 22 K CB -0.283 32.249 32.500 0.054 0.000 2.737 22 K HN 0.652 nan 8.250 nan 0.000 0.172 23 H N -0.453 118.616 119.070 -0.001 0.000 3.054 23 H HA 0.636 5.192 4.556 0.000 0.000 0.271 23 H C -1.639 173.580 175.328 -0.182 0.000 1.551 23 H CA -1.051 54.912 56.048 -0.141 0.000 1.196 23 H CB 0.797 30.412 29.762 -0.245 0.000 1.867 23 H HN 0.363 nan 8.280 nan 0.000 0.637 24 K N 1.145 121.629 120.400 0.141 0.000 2.235 24 K HA 0.240 4.560 4.320 0.000 0.000 0.266 24 K C -0.836 175.916 176.600 0.254 0.000 0.980 24 K CA -0.582 55.745 56.287 0.066 0.000 0.849 24 K CB 0.522 33.037 32.500 0.025 0.000 1.098 24 K HN 0.711 nan 8.250 nan 0.000 0.445 25 H N 0.973 120.129 119.070 0.144 0.000 2.852 25 H HA 0.079 4.635 4.556 0.000 0.000 0.362 25 H C 0.222 175.620 175.328 0.116 0.000 1.122 25 H CA 0.423 56.578 56.048 0.178 0.000 1.419 25 H CB 1.041 30.854 29.762 0.085 0.000 1.401 25 H HN 0.698 nan 8.280 nan 0.000 0.609 26 A N 1.521 124.499 122.820 0.264 0.000 2.378 26 A HA 0.301 4.621 4.320 0.000 0.000 0.293 26 A C 0.619 178.262 177.584 0.099 0.000 1.250 26 A CA -0.162 51.953 52.037 0.130 0.000 0.915 26 A CB 0.228 19.280 19.000 0.087 0.000 1.402 26 A HN 0.914 nan 8.150 nan 0.000 0.502 27 N N -3.214 115.524 118.700 0.063 0.000 2.815 27 N HA -0.165 4.575 4.740 0.000 0.000 0.247 27 N C -0.627 174.908 175.510 0.042 0.000 1.030 27 N CA 1.215 54.288 53.050 0.039 0.000 0.881 27 N CB -1.260 37.241 38.487 0.023 0.000 1.134 27 N HN 0.528 nan 8.380 nan 0.000 0.582 28 L N 0.349 121.608 121.223 0.060 0.000 2.457 28 L HA 0.523 4.863 4.340 0.000 0.000 0.252 28 L C 0.543 177.449 176.870 0.060 0.000 1.132 28 L CA -0.095 54.779 54.840 0.055 0.000 0.938 28 L CB 0.204 42.299 42.059 0.059 0.000 1.246 28 L HN 0.337 nan 8.230 nan 0.000 0.476 29 R N 0.815 121.359 120.500 0.072 0.000 2.417 29 R HA 0.130 4.470 4.340 0.000 0.000 0.050 29 R C -0.550 175.822 176.300 0.120 0.000 0.514 29 R CA -0.386 55.756 56.100 0.071 0.000 0.894 29 R CB -0.776 29.555 30.300 0.053 0.000 0.910 29 R HN 0.494 nan 8.270 nan 0.000 0.557 30 H N 1.012 120.085 119.070 0.006 0.000 3.079 30 H HA 0.347 4.903 4.556 -0.000 0.000 0.356 30 H C -0.752 174.577 175.328 0.003 0.000 1.221 30 H CA -0.516 55.534 56.048 0.004 0.000 1.185 30 H CB 1.925 31.689 29.762 0.004 0.000 1.882 30 H HN 0.188 nan 8.280 nan 0.000 0.543 31 I N 5.116 125.818 120.570 0.221 0.000 6.340 31 I HA -0.328 3.842 4.170 0.000 0.000 0.126 31 I C -0.941 175.180 176.117 0.007 0.000 1.427 31 I CA 0.909 62.215 61.300 0.009 0.000 2.506 31 I CB -0.310 37.569 38.000 -0.201 0.000 2.696 31 I HN 0.633 nan 8.210 nan 0.000 0.291 32 L N 4.569 125.807 121.223 0.026 0.000 2.713 32 L HA 0.044 4.384 4.340 0.000 0.000 0.223 32 L C 1.968 178.841 176.870 0.004 0.000 1.040 32 L CA 0.729 55.577 54.840 0.013 0.000 0.894 32 L CB -0.645 41.427 42.059 0.022 0.000 1.361 32 L HN 0.681 nan 8.230 nan 0.000 0.490 33 T N 1.682 116.242 114.554 0.009 0.000 2.714 33 T HA -0.240 4.110 4.350 0.000 0.000 0.268 33 T C 1.378 176.077 174.700 -0.003 0.000 1.036 33 T CA 2.243 64.345 62.100 0.003 0.000 1.148 33 T CB -0.155 68.717 68.868 0.007 0.000 0.856 33 T HN 0.432 nan 8.240 nan 0.000 0.462 34 K N 0.230 120.627 120.400 -0.006 0.000 2.469 34 K HA 0.281 4.601 4.320 0.000 0.000 0.201 34 K C 0.231 176.823 176.600 -0.013 0.000 1.028 34 K CA -0.035 56.246 56.287 -0.010 0.000 1.170 34 K CB 0.352 32.844 32.500 -0.013 0.000 0.874 34 K HN 0.140 nan 8.250 nan 0.000 0.507 35 K N 1.173 121.565 120.400 -0.012 0.000 2.324 35 K HA 0.447 4.767 4.320 0.000 0.000 0.253 35 K C -0.796 175.794 176.600 -0.017 0.000 0.932 35 K CA -0.913 55.365 56.287 -0.015 0.000 0.799 35 K CB 1.984 34.475 32.500 -0.015 0.000 1.154 35 K HN 0.178 nan 8.250 nan 0.000 0.425 36 A N 1.675 124.484 122.820 -0.019 0.000 2.546 36 A HA -0.009 4.311 4.320 0.000 0.000 0.243 36 A C 1.486 179.047 177.584 -0.037 0.000 1.063 36 A CA 0.419 52.441 52.037 -0.024 0.000 0.757 36 A CB -0.153 18.834 19.000 -0.021 0.000 0.991 36 A HN 0.951 nan 8.150 nan 0.000 0.503 37 T N 1.185 115.714 114.554 -0.042 0.000 2.684 37 T HA -0.280 4.070 4.350 0.000 0.000 0.267 37 T C 1.774 176.416 174.700 -0.097 0.000 1.036 37 T CA 1.765 63.832 62.100 -0.056 0.000 1.148 37 T CB -0.390 68.448 68.868 -0.050 0.000 0.863 37 T HN 0.774 nan 8.240 nan 0.000 0.436 38 K N 1.378 121.711 120.400 -0.112 0.000 1.987 38 K HA -0.235 4.085 4.320 0.000 0.000 0.216 38 K C 2.705 179.170 176.600 -0.225 0.000 1.051 38 K CA 1.737 57.901 56.287 -0.204 0.000 0.942 38 K CB -0.422 32.001 32.500 -0.127 0.000 0.722 38 K HN 0.373 nan 8.250 nan 0.000 0.444 39 R N 0.753 121.201 120.500 -0.087 0.000 2.174 39 R HA -0.194 4.146 4.340 0.000 0.000 0.253 39 R C 1.914 178.182 176.300 -0.054 0.000 1.165 39 R CA 2.025 58.108 56.100 -0.029 0.000 0.984 39 R CB -0.018 30.273 30.300 -0.015 0.000 0.873 39 R HN 0.286 nan 8.270 nan 0.000 0.456 40 K N -0.342 120.012 120.400 -0.077 0.000 2.067 40 K HA -0.106 4.214 4.320 0.000 0.000 0.203 40 K C 2.198 178.753 176.600 -0.075 0.000 1.048 40 K CA 0.931 57.182 56.287 -0.060 0.000 0.954 40 K CB -0.223 32.253 32.500 -0.041 0.000 0.737 40 K HN 0.151 nan 8.250 nan 0.000 0.444 41 R N 1.300 121.715 120.500 -0.141 0.000 2.113 41 R HA -0.193 4.147 4.340 0.000 0.000 0.244 41 R C 1.200 177.453 176.300 -0.079 0.000 1.142 41 R CA 1.817 57.828 56.100 -0.147 0.000 0.953 41 R CB -0.362 29.785 30.300 -0.255 0.000 0.860 41 R HN 0.407 nan 8.270 nan 0.000 0.438 42 H N -0.618 118.428 119.070 -0.040 0.000 2.574 42 H HA 0.053 4.609 4.556 0.000 0.000 0.277 42 H C 1.023 176.269 175.328 -0.137 0.000 1.058 42 H CA 0.093 56.105 56.048 -0.061 0.000 1.171 42 H CB 0.208 29.927 29.762 -0.071 0.000 1.304 42 H HN 0.263 nan 8.280 nan 0.000 0.620 43 L N -1.524 119.697 121.223 -0.003 0.000 2.806 43 L HA 0.132 4.472 4.340 0.000 0.000 0.242 43 L C 2.261 179.225 176.870 0.156 0.000 1.068 43 L CA 0.010 54.824 54.840 -0.042 0.000 0.923 43 L CB 0.092 42.112 42.059 -0.064 0.000 1.364 43 L HN 0.059 nan 8.230 nan 0.000 0.511 44 R N 0.949 121.501 120.500 0.087 0.000 2.096 44 R HA -0.095 4.245 4.340 0.000 0.000 0.240 44 R C -1.263 175.092 176.300 0.093 0.000 1.139 44 R CA 1.155 57.301 56.100 0.076 0.000 0.952 44 R CB -1.302 29.021 30.300 0.038 0.000 0.854 44 R HN 0.275 nan 8.270 nan 0.000 0.436 45 P HA 0.007 nan 4.420 nan 0.000 0.272 45 P C -1.098 176.229 177.300 0.046 0.000 1.254 45 P CA 0.394 63.541 63.100 0.078 0.000 0.795 45 P CB 0.472 32.224 31.700 0.087 0.000 1.022 46 K N 0.035 120.408 120.400 -0.046 0.000 2.265 46 K HA 0.627 4.947 4.320 0.000 0.000 0.267 46 K C 0.013 176.464 176.600 -0.248 0.000 0.994 46 K CA -0.642 55.532 56.287 -0.189 0.000 0.860 46 K CB 1.599 34.024 32.500 -0.125 0.000 1.099 46 K HN 0.533 nan 8.250 nan 0.000 0.448 47 A N 3.671 126.170 122.820 -0.536 0.000 2.264 47 A HA 0.590 4.910 4.320 0.000 0.000 0.304 47 A C 0.275 177.676 177.584 -0.305 0.000 1.100 47 A CA -0.612 51.194 52.037 -0.384 0.000 0.839 47 A CB 0.496 19.235 19.000 -0.436 0.000 1.121 47 A HN 0.605 nan 8.150 nan 0.000 0.496 48 M N 0.552 120.097 119.600 -0.092 0.000 2.036 48 M HA 0.133 4.613 4.480 0.000 0.000 0.276 48 M C 1.556 177.941 176.300 0.143 0.000 1.262 48 M CA -0.139 55.177 55.300 0.026 0.000 1.097 48 M CB 0.267 32.891 32.600 0.041 0.000 1.386 48 M HN 0.542 nan 8.290 nan 0.000 0.482 49 V N 0.820 120.864 119.914 0.218 0.000 2.284 49 V HA -0.230 3.890 4.120 0.000 0.000 0.213 49 V C 1.485 177.704 176.094 0.208 0.000 0.958 49 V CA 2.751 65.219 62.300 0.280 0.000 1.018 49 V CB -0.873 31.099 31.823 0.249 0.000 0.661 49 V HN 1.050 nan 8.190 nan 0.000 0.482 50 S N -3.540 112.241 115.700 0.135 0.000 2.184 50 S HA 0.126 4.596 4.470 0.000 0.000 0.253 50 S C 0.796 175.436 174.600 0.067 0.000 0.950 50 S CA 0.560 58.819 58.200 0.099 0.000 1.541 50 S CB 0.027 63.278 63.200 0.085 0.000 1.172 50 S HN 0.422 nan 8.310 nan 0.000 0.577 51 K N 1.044 121.482 120.400 0.063 0.000 3.495 51 K HA -0.158 4.162 4.320 0.000 0.000 0.315 51 K C 0.894 177.513 176.600 0.031 0.000 1.301 51 K CA 1.857 58.171 56.287 0.044 0.000 0.985 51 K CB -1.660 30.863 32.500 0.037 0.000 1.244 51 K HN 0.734 nan 8.250 nan 0.000 0.433 52 G N -1.149 107.669 108.800 0.030 0.000 2.766 52 G HA2 0.021 3.981 3.960 0.000 0.000 0.201 52 G HA3 0.021 3.981 3.960 0.000 0.000 0.201 52 G C 0.685 175.589 174.900 0.007 0.000 1.177 52 G CA 0.335 45.446 45.100 0.018 0.000 0.773 52 G HN 0.223 nan 8.290 nan 0.000 0.648 53 D N 0.773 121.176 120.400 0.006 0.000 2.349 53 D HA 0.036 4.676 4.640 0.000 0.000 0.224 53 D C 2.329 178.599 176.300 -0.049 0.000 1.029 53 D CA -0.162 53.827 54.000 -0.019 0.000 0.879 53 D CB 0.768 41.560 40.800 -0.013 0.000 0.906 53 D HN 0.163 nan 8.370 nan 0.000 0.528 54 L N 1.556 122.767 121.223 -0.020 0.000 1.997 54 L HA -0.132 4.208 4.340 0.000 0.000 0.216 54 L C 2.230 179.063 176.870 -0.062 0.000 1.074 54 L CA 2.321 57.147 54.840 -0.023 0.000 0.763 54 L CB -1.227 40.865 42.059 0.055 0.000 0.890 54 L HN 0.081 nan 8.230 nan 0.000 0.434 55 G N -0.480 108.300 108.800 -0.033 0.000 2.606 55 G HA2 -0.356 3.604 3.960 0.000 0.000 0.223 55 G HA3 -0.356 3.604 3.960 0.000 0.000 0.223 55 G C 1.621 176.470 174.900 -0.086 0.000 1.106 55 G CA 1.389 46.465 45.100 -0.040 0.000 0.745 55 G HN 0.453 nan 8.290 nan 0.000 0.597 56 L N 0.293 121.446 121.223 -0.117 0.000 1.948 56 L HA -0.099 4.241 4.340 0.000 0.000 0.212 56 L C 3.201 179.922 176.870 -0.248 0.000 1.074 56 L CA 1.811 56.560 54.840 -0.153 0.000 0.753 56 L CB -0.581 41.389 42.059 -0.147 0.000 0.888 56 L HN 0.173 nan 8.230 nan 0.000 0.432 57 V N 0.133 119.796 119.914 -0.418 0.000 2.250 57 V HA -0.320 3.800 4.120 0.000 0.000 0.250 57 V C 1.837 177.604 176.094 -0.545 0.000 1.060 57 V CA 2.120 63.994 62.300 -0.710 0.000 1.030 57 V CB -1.318 29.754 31.823 -1.251 0.000 0.643 57 V HN 0.533 nan 8.190 nan 0.000 0.445 58 I N -0.122 120.236 120.570 -0.354 0.000 3.330 58 I HA 0.386 4.556 4.170 0.000 0.000 0.299 58 I C 1.132 177.199 176.117 -0.085 0.000 1.142 58 I CA 0.861 62.099 61.300 -0.102 0.000 1.406 58 I CB -0.965 37.090 38.000 0.091 0.000 1.085 58 I HN 0.263 nan 8.210 nan 0.000 0.589 59 A N -0.371 122.369 122.820 -0.134 0.000 2.599 59 A HA 0.187 4.507 4.320 0.000 0.000 0.162 59 A C 1.461 178.992 177.584 -0.088 0.000 1.654 59 A CA -0.006 51.977 52.037 -0.089 0.000 1.214 59 A CB -0.237 18.714 19.000 -0.081 0.000 1.505 59 A HN 0.554 nan 8.150 nan 0.000 0.481 60 C N 0.126 119.346 119.300 -0.133 0.000 2.912 60 C HA 0.494 4.954 4.460 0.000 0.000 0.274 60 C C 0.821 175.767 174.990 -0.073 0.000 1.248 60 C CA 0.195 59.153 59.018 -0.100 0.000 1.694 60 C CB -0.975 26.688 27.740 -0.129 0.000 2.024 60 C HN 0.479 nan 8.230 nan 0.000 0.605 61 L N 0.384 121.547 121.223 -0.100 0.000 2.913 61 L HA 0.219 4.559 4.340 0.000 0.000 0.283 61 L C -1.911 174.978 176.870 0.032 0.000 1.336 61 L CA -1.024 53.801 54.840 -0.025 0.000 0.815 61 L CB 0.228 42.242 42.059 -0.075 0.000 1.188 61 L HN -0.021 nan 8.230 nan 0.000 0.551 62 P HA -0.209 nan 4.420 nan 0.000 0.214 62 P C 0.729 178.019 177.300 -0.017 0.000 1.163 62 P CA 1.349 64.434 63.100 -0.024 0.000 0.889 62 P CB 0.046 31.700 31.700 -0.077 0.000 0.790 63 Y N -0.515 119.804 120.300 0.031 0.000 2.687 63 Y HA 0.286 4.836 4.550 -0.000 0.000 0.367 63 Y C 1.042 176.973 175.900 0.052 0.000 1.119 63 Y CA -0.264 57.857 58.100 0.035 0.000 1.459 63 Y CB -1.195 37.281 38.460 0.026 0.000 1.399 63 Y HN -0.074 nan 8.280 nan 0.000 0.481 64 A N 0.000 122.930 122.820 0.184 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.147 52.037 0.183 0.000 0.836 64 A CB 0.000 19.137 19.000 0.228 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486