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 2z4n_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 0.056 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 K N 1.592 122.036 120.400 0.073 0.000 2.414 2 K HA 0.293 4.613 4.320 -0.000 0.000 0.272 2 K C 0.622 177.312 176.600 0.151 0.000 0.993 2 K CA -0.345 56.026 56.287 0.140 0.000 0.964 2 K CB 0.724 33.297 32.500 0.123 0.000 0.925 2 K HN 0.335 nan 8.250 nan 0.000 0.487 3 I N 2.601 123.313 120.570 0.236 0.000 2.648 3 I HA -0.039 4.131 4.170 -0.000 0.000 0.284 3 I C 0.756 176.996 176.117 0.204 0.000 1.153 3 I CA 0.163 61.573 61.300 0.184 0.000 1.426 3 I CB 0.183 38.262 38.000 0.132 0.000 1.381 3 I HN 0.275 nan 8.210 nan 0.000 0.571 4 K N 4.969 125.434 120.400 0.109 0.000 2.276 4 K HA 0.227 4.547 4.320 -0.000 0.000 0.285 4 K C -0.121 176.532 176.600 0.087 0.000 1.062 4 K CA -0.410 55.923 56.287 0.076 0.000 0.918 4 K CB 0.962 33.487 32.500 0.040 0.000 1.055 4 K HN 0.638 nan 8.250 nan 0.000 0.477 5 T N -1.096 113.515 114.554 0.094 0.000 2.814 5 T HA 0.097 4.447 4.350 -0.000 0.000 0.297 5 T C 0.655 175.387 174.700 0.053 0.000 0.956 5 T CA -0.901 61.255 62.100 0.094 0.000 1.123 5 T CB 0.556 69.490 68.868 0.110 0.000 0.902 5 T HN 0.197 nan 8.240 nan 0.000 0.528 6 V N 4.758 124.697 119.914 0.040 0.000 2.357 6 V HA 0.028 4.148 4.120 -0.000 0.000 0.239 6 V C 1.907 178.027 176.094 0.042 0.000 1.168 6 V CA -0.351 61.967 62.300 0.030 0.000 1.262 6 V CB -1.349 30.483 31.823 0.014 0.000 1.314 6 V HN 0.750 nan 8.190 nan 0.000 0.486 7 R N 4.204 124.727 120.500 0.039 0.000 2.179 7 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 7 R C 2.414 178.744 176.300 0.050 0.000 1.119 7 R CA 2.224 58.349 56.100 0.041 0.000 0.915 7 R CB -1.420 28.897 30.300 0.028 0.000 0.870 7 R HN 0.719 nan 8.270 nan 0.000 0.432 8 G N -0.514 108.311 108.800 0.041 0.000 2.663 8 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.222 8 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.222 8 G C 1.526 176.470 174.900 0.073 0.000 1.146 8 G CA 1.807 46.934 45.100 0.044 0.000 0.764 8 G HN 0.556 nan 8.290 nan 0.000 0.608 9 A N 0.928 123.810 122.820 0.105 0.000 1.897 9 A HA 0.403 4.723 4.320 -0.000 0.000 0.215 9 A C 2.729 180.479 177.584 0.276 0.000 1.181 9 A CA 1.996 54.162 52.037 0.215 0.000 0.620 9 A CB -0.757 18.328 19.000 0.141 0.000 0.821 9 A HN 1.095 nan 8.150 nan 0.000 0.443 10 A N -0.611 122.308 122.820 0.165 0.000 2.272 10 A HA -0.053 4.267 4.320 -0.000 0.000 0.213 10 A C 1.554 179.218 177.584 0.132 0.000 1.183 10 A CA 1.327 53.460 52.037 0.160 0.000 0.719 10 A CB -0.413 18.651 19.000 0.107 0.000 0.771 10 A HN 0.538 nan 8.150 nan 0.000 0.484 11 K N -1.020 119.439 120.400 0.098 0.000 2.414 11 K HA 0.199 4.519 4.320 -0.000 0.000 0.204 11 K C 0.205 176.790 176.600 -0.026 0.000 1.026 11 K CA -0.019 56.291 56.287 0.039 0.000 1.108 11 K CB 0.553 33.067 32.500 0.023 0.000 0.855 11 K HN 0.417 nan 8.250 nan 0.000 0.517 12 R N -0.224 120.228 120.500 -0.079 0.000 2.544 12 R HA 0.260 4.600 4.340 -0.000 0.000 0.426 12 R C -0.835 174.987 176.300 -0.797 0.000 0.943 12 R CA -0.183 55.679 56.100 -0.397 0.000 1.162 12 R CB 0.463 30.448 30.300 -0.523 0.000 1.588 12 R HN -0.092 nan 8.270 nan 0.000 0.563 13 F N 0.370 120.357 119.950 0.062 0.000 2.685 13 F HA 0.499 5.026 4.527 -0.000 0.000 0.315 13 F C -0.575 175.321 175.800 0.161 0.000 1.126 13 F CA -1.140 56.927 58.000 0.112 0.000 0.950 13 F CB 1.802 40.820 39.000 0.030 0.000 1.360 13 F HN -0.348 nan 8.300 nan 0.000 0.469 14 K N 2.543 123.226 120.400 0.473 0.000 2.633 14 K HA 0.086 4.406 4.320 -0.000 0.000 0.320 14 K C -1.332 175.410 176.600 0.236 0.000 1.312 14 K CA -0.430 56.039 56.287 0.304 0.000 1.081 14 K CB 1.243 33.838 32.500 0.160 0.000 1.406 14 K HN 0.780 nan 8.250 nan 0.000 0.519 15 K N 2.645 123.154 120.400 0.182 0.000 2.548 15 K HA -0.088 4.232 4.320 -0.000 0.000 0.277 15 K C 0.566 177.043 176.600 -0.206 0.000 1.001 15 K CA 1.153 57.198 56.287 -0.404 0.000 1.102 15 K CB 0.408 32.606 32.500 -0.504 0.000 0.848 15 K HN 0.716 nan 8.250 nan 0.000 0.487 16 T N 0.737 115.150 114.554 -0.236 0.000 2.914 16 T HA 0.228 4.578 4.350 -0.000 0.000 0.313 16 T C 1.619 176.246 174.700 -0.121 0.000 1.137 16 T CA -0.089 61.939 62.100 -0.120 0.000 0.946 16 T CB 0.625 69.445 68.868 -0.079 0.000 1.558 16 T HN 0.557 nan 8.240 nan 0.000 0.565 17 G N 0.763 109.516 108.800 -0.079 0.000 2.507 17 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.221 17 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.221 17 G C 0.577 175.428 174.900 -0.083 0.000 1.119 17 G CA 1.509 46.569 45.100 -0.066 0.000 0.751 17 G HN 1.041 nan 8.290 nan 0.000 0.574 18 K N -2.712 117.623 120.400 -0.109 0.000 1.857 18 K HA 0.690 5.010 4.320 -0.000 0.000 0.252 18 K C 1.684 178.166 176.600 -0.197 0.000 0.924 18 K CA 0.033 56.249 56.287 -0.117 0.000 0.788 18 K CB -0.490 31.966 32.500 -0.073 0.000 1.861 18 K HN -0.062 nan 8.250 nan 0.000 0.658 19 G N 0.406 109.113 108.800 -0.156 0.000 2.599 19 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 19 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 19 G C 0.850 175.538 174.900 -0.353 0.000 1.193 19 G CA 1.103 46.087 45.100 -0.193 0.000 0.778 19 G HN 0.771 nan 8.290 nan 0.000 0.589 20 G N -1.210 107.497 108.800 -0.154 0.000 2.765 20 G HA2 0.188 4.148 3.960 -0.000 0.000 0.230 20 G HA3 0.188 4.148 3.960 -0.000 0.000 0.230 20 G C 0.183 174.936 174.900 -0.244 0.000 1.238 20 G CA 0.027 45.100 45.100 -0.046 0.000 0.854 20 G HN 0.191 nan 8.290 nan 0.000 0.579 21 F N -0.128 119.872 119.950 0.083 0.000 2.747 21 F HA 0.324 4.851 4.527 0.000 0.000 0.305 21 F C 0.975 176.863 175.800 0.147 0.000 1.065 21 F CA 0.297 58.375 58.000 0.130 0.000 1.230 21 F CB 0.034 39.149 39.000 0.192 0.000 1.027 21 F HN 0.572 nan 8.300 nan 0.000 0.607 22 K N 1.067 121.654 120.400 0.313 0.000 7.415 22 K HA -0.250 4.070 4.320 -0.000 0.000 0.652 22 K C -0.713 175.976 176.600 0.148 0.000 2.588 22 K CA 0.950 57.317 56.287 0.133 0.000 1.948 22 K CB -0.504 32.016 32.500 0.033 0.000 2.086 22 K HN 0.653 nan 8.250 nan 0.000 0.274 23 H N 1.179 120.240 119.070 -0.015 0.000 4.003 23 H HA 0.717 5.273 4.556 -0.000 0.000 0.368 23 H C -1.054 174.160 175.328 -0.190 0.000 1.587 23 H CA -0.806 55.152 56.048 -0.149 0.000 1.281 23 H CB 0.802 30.410 29.762 -0.257 0.000 1.104 23 H HN 0.370 nan 8.280 nan 0.000 0.776 24 K N 0.641 121.072 120.400 0.053 0.000 2.482 24 K HA 0.239 4.559 4.320 -0.000 0.000 0.251 24 K C -1.165 175.521 176.600 0.144 0.000 0.936 24 K CA -0.706 55.562 56.287 -0.032 0.000 0.791 24 K CB 1.384 33.874 32.500 -0.015 0.000 1.213 24 K HN 0.716 nan 8.250 nan 0.000 0.428 25 H N 0.729 119.868 119.070 0.114 0.000 2.771 25 H HA 0.169 4.725 4.556 -0.000 0.000 0.364 25 H C 0.290 175.669 175.328 0.086 0.000 1.133 25 H CA 0.342 56.472 56.048 0.137 0.000 1.423 25 H CB 1.101 30.909 29.762 0.077 0.000 1.425 25 H HN 0.705 nan 8.280 nan 0.000 0.606 26 A N 1.203 124.156 122.820 0.222 0.000 2.378 26 A HA 0.303 4.623 4.320 -0.000 0.000 0.293 26 A C 0.509 178.146 177.584 0.090 0.000 1.250 26 A CA -0.259 51.846 52.037 0.113 0.000 0.915 26 A CB 0.153 19.197 19.000 0.073 0.000 1.402 26 A HN 0.904 nan 8.150 nan 0.000 0.502 27 N N -3.000 115.736 118.700 0.060 0.000 2.732 27 N HA -0.172 4.568 4.740 -0.000 0.000 0.250 27 N C -0.402 175.140 175.510 0.052 0.000 1.097 27 N CA 1.113 54.189 53.050 0.043 0.000 0.812 27 N CB -1.248 37.252 38.487 0.022 0.000 1.148 27 N HN 0.457 nan 8.380 nan 0.000 0.572 28 L N 0.241 121.505 121.223 0.067 0.000 3.030 28 L HA 0.396 4.736 4.340 -0.000 0.000 0.252 28 L C 0.464 177.371 176.870 0.061 0.000 1.316 28 L CA -0.073 54.804 54.840 0.063 0.000 0.975 28 L CB -0.169 41.934 42.059 0.074 0.000 1.357 28 L HN 0.321 nan 8.230 nan 0.000 0.534 29 R N -1.328 119.217 120.500 0.075 0.000 2.512 29 R HA 0.290 4.630 4.340 -0.000 0.000 0.191 29 R C -0.754 175.612 176.300 0.110 0.000 0.622 29 R CA -0.602 55.537 56.100 0.065 0.000 0.844 29 R CB -0.837 29.489 30.300 0.044 0.000 1.228 29 R HN 0.362 nan 8.270 nan 0.000 0.587 30 H N 0.345 119.420 119.070 0.007 0.000 3.093 30 H HA 0.167 4.723 4.556 -0.000 0.000 0.312 30 H C -0.699 174.631 175.328 0.003 0.000 1.213 30 H CA -0.438 55.613 56.048 0.004 0.000 1.366 30 H CB 1.359 31.123 29.762 0.004 0.000 1.998 30 H HN 0.248 nan 8.280 nan 0.000 0.522 31 I N 5.215 125.996 120.570 0.351 0.000 4.891 31 I HA -0.302 3.868 4.170 -0.000 0.000 0.126 31 I C -0.690 175.464 176.117 0.062 0.000 1.208 31 I CA 0.904 62.280 61.300 0.127 0.000 2.657 31 I CB -0.362 37.630 38.000 -0.013 0.000 1.997 31 I HN 0.537 nan 8.210 nan 0.000 0.324 32 L N 3.908 125.166 121.223 0.059 0.000 2.500 32 L HA 0.034 4.374 4.340 -0.000 0.000 0.219 32 L C 2.126 179.007 176.870 0.019 0.000 1.057 32 L CA 0.843 55.703 54.840 0.034 0.000 0.854 32 L CB -0.610 41.470 42.059 0.036 0.000 1.078 32 L HN 0.647 nan 8.230 nan 0.000 0.480 33 T N 1.707 116.273 114.554 0.021 0.000 2.721 33 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 33 T C 1.207 175.910 174.700 0.004 0.000 1.038 33 T CA 1.859 63.966 62.100 0.012 0.000 1.145 33 T CB -0.204 68.672 68.868 0.014 0.000 0.858 33 T HN 0.460 nan 8.240 nan 0.000 0.459 34 K N 0.930 121.332 120.400 0.003 0.000 2.994 34 K HA 0.381 4.701 4.320 -0.000 0.000 0.231 34 K C -0.331 176.263 176.600 -0.010 0.000 1.174 34 K CA -0.331 55.954 56.287 -0.005 0.000 1.221 34 K CB 0.373 32.869 32.500 -0.006 0.000 1.166 34 K HN 0.148 nan 8.250 nan 0.000 0.453 35 K N 0.833 121.227 120.400 -0.010 0.000 2.468 35 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 35 K C -0.927 175.659 176.600 -0.024 0.000 0.932 35 K CA -1.011 55.266 56.287 -0.017 0.000 0.794 35 K CB 2.158 34.651 32.500 -0.012 0.000 1.241 35 K HN 0.265 nan 8.250 nan 0.000 0.428 36 A N 1.981 124.779 122.820 -0.036 0.000 2.540 36 A HA -0.026 4.294 4.320 -0.000 0.000 0.264 36 A C 1.479 179.031 177.584 -0.053 0.000 1.080 36 A CA 0.587 52.594 52.037 -0.049 0.000 0.776 36 A CB -0.559 18.399 19.000 -0.070 0.000 1.011 36 A HN 0.920 nan 8.150 nan 0.000 0.514 37 T N 1.251 115.782 114.554 -0.039 0.000 2.721 37 T HA -0.307 4.043 4.350 -0.000 0.000 0.268 37 T C 1.701 176.373 174.700 -0.047 0.000 1.038 37 T CA 1.798 63.880 62.100 -0.029 0.000 1.145 37 T CB -0.309 68.549 68.868 -0.017 0.000 0.858 37 T HN 0.782 nan 8.240 nan 0.000 0.459 38 K N 1.396 121.743 120.400 -0.088 0.000 2.025 38 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 38 K C 2.698 179.129 176.600 -0.282 0.000 1.049 38 K CA 1.193 57.375 56.287 -0.175 0.000 0.933 38 K CB -0.352 32.023 32.500 -0.209 0.000 0.714 38 K HN 0.421 nan 8.250 nan 0.000 0.438 39 R N 1.122 121.495 120.500 -0.211 0.000 2.112 39 R HA -0.192 4.148 4.340 -0.000 0.000 0.242 39 R C 2.014 178.258 176.300 -0.093 0.000 1.137 39 R CA 2.430 58.425 56.100 -0.174 0.000 0.944 39 R CB -0.118 30.119 30.300 -0.104 0.000 0.857 39 R HN 0.246 nan 8.270 nan 0.000 0.435 40 K N -0.117 120.254 120.400 -0.048 0.000 2.097 40 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 40 K C 2.258 178.884 176.600 0.044 0.000 1.050 40 K CA 1.195 57.482 56.287 0.000 0.000 0.938 40 K CB -0.289 32.215 32.500 0.007 0.000 0.718 40 K HN 0.167 nan 8.250 nan 0.000 0.442 41 R N 1.013 121.544 120.500 0.051 0.000 2.249 41 R HA -0.151 4.189 4.340 -0.000 0.000 0.230 41 R C 1.060 177.507 176.300 0.245 0.000 1.121 41 R CA 1.339 57.513 56.100 0.123 0.000 0.997 41 R CB -0.075 30.299 30.300 0.123 0.000 0.867 41 R HN 0.490 nan 8.270 nan 0.000 0.465 42 H N -1.307 117.750 119.070 -0.021 0.000 2.586 42 H HA 0.101 4.657 4.556 0.000 0.000 0.273 42 H C 1.312 176.605 175.328 -0.058 0.000 0.997 42 H CA -0.056 55.972 56.048 -0.033 0.000 1.177 42 H CB 0.614 30.342 29.762 -0.056 0.000 1.471 42 H HN 0.181 nan 8.280 nan 0.000 0.538 43 L N -0.537 120.733 121.223 0.079 0.000 2.470 43 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 43 L C 2.361 179.361 176.870 0.216 0.000 1.071 43 L CA 0.146 55.028 54.840 0.069 0.000 0.850 43 L CB 0.047 42.112 42.059 0.011 0.000 1.040 43 L HN 0.051 nan 8.230 nan 0.000 0.475 44 R N 0.728 121.304 120.500 0.127 0.000 2.096 44 R HA -0.081 4.259 4.340 -0.000 0.000 0.240 44 R C -1.208 175.141 176.300 0.081 0.000 1.139 44 R CA 0.873 57.028 56.100 0.091 0.000 0.952 44 R CB -1.554 28.782 30.300 0.061 0.000 0.854 44 R HN 0.317 nan 8.270 nan 0.000 0.436 45 P HA 0.027 nan 4.420 nan 0.000 0.273 45 P C -0.945 176.347 177.300 -0.013 0.000 1.250 45 P CA 0.340 63.460 63.100 0.035 0.000 0.793 45 P CB 0.564 32.280 31.700 0.027 0.000 1.011 46 K N 0.161 120.507 120.400 -0.091 0.000 2.138 46 K HA 0.721 5.041 4.320 -0.000 0.000 0.263 46 K C -0.140 176.302 176.600 -0.263 0.000 0.965 46 K CA -0.716 55.438 56.287 -0.223 0.000 0.868 46 K CB 1.808 34.216 32.500 -0.153 0.000 1.083 46 K HN 0.605 nan 8.250 nan 0.000 0.443 47 A N 3.081 125.603 122.820 -0.497 0.000 2.413 47 A HA 0.675 4.995 4.320 -0.000 0.000 0.307 47 A C -0.171 177.227 177.584 -0.309 0.000 1.087 47 A CA -0.861 50.965 52.037 -0.352 0.000 0.750 47 A CB 0.932 19.748 19.000 -0.307 0.000 1.296 47 A HN 0.590 nan 8.150 nan 0.000 0.423 48 M N 1.243 120.798 119.600 -0.075 0.000 2.157 48 M HA 0.246 4.726 4.480 -0.000 0.000 0.304 48 M C 0.562 176.970 176.300 0.180 0.000 1.171 48 M CA -0.219 55.120 55.300 0.064 0.000 1.157 48 M CB -0.056 32.585 32.600 0.069 0.000 1.403 48 M HN 0.628 nan 8.290 nan 0.000 0.473 49 V N 0.247 120.327 119.914 0.277 0.000 2.811 49 V HA 0.109 4.229 4.120 -0.000 0.000 0.302 49 V C 1.325 177.529 176.094 0.183 0.000 1.063 49 V CA -0.184 62.290 62.300 0.289 0.000 1.088 49 V CB 0.207 32.187 31.823 0.261 0.000 0.982 49 V HN 1.014 nan 8.190 nan 0.000 0.485 50 S N 0.378 116.173 115.700 0.157 0.000 2.571 50 S HA -0.155 4.315 4.470 -0.000 0.000 0.245 50 S C 1.259 175.907 174.600 0.079 0.000 0.976 50 S CA 0.735 59.001 58.200 0.110 0.000 0.954 50 S CB -0.899 62.358 63.200 0.095 0.000 0.756 50 S HN 1.084 nan 8.310 nan 0.000 0.535 51 K N -0.495 119.954 120.400 0.081 0.000 3.577 51 K HA -0.183 4.137 4.320 -0.000 0.000 0.300 51 K C 1.093 177.717 176.600 0.041 0.000 1.235 51 K CA 1.352 57.675 56.287 0.061 0.000 1.028 51 K CB -1.783 30.749 32.500 0.053 0.000 1.306 51 K HN 0.586 nan 8.250 nan 0.000 0.432 52 G N -0.706 108.117 108.800 0.038 0.000 2.576 52 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.210 52 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.210 52 G C 0.867 175.773 174.900 0.011 0.000 1.143 52 G CA 0.659 45.773 45.100 0.024 0.000 0.819 52 G HN 0.303 nan 8.290 nan 0.000 0.534 53 D N 0.095 120.501 120.400 0.010 0.000 2.407 53 D HA 0.071 4.711 4.640 -0.000 0.000 0.208 53 D C 2.261 178.533 176.300 -0.047 0.000 1.083 53 D CA -0.347 53.644 54.000 -0.016 0.000 0.844 53 D CB 0.696 41.490 40.800 -0.009 0.000 0.967 53 D HN 0.164 nan 8.370 nan 0.000 0.506 54 L N 2.171 123.382 121.223 -0.020 0.000 2.034 54 L HA -0.161 4.179 4.340 -0.000 0.000 0.217 54 L C 2.147 178.961 176.870 -0.094 0.000 1.077 54 L CA 2.427 57.242 54.840 -0.041 0.000 0.769 54 L CB -1.220 40.870 42.059 0.053 0.000 0.890 54 L HN 0.083 nan 8.230 nan 0.000 0.435 55 G N -0.385 108.385 108.800 -0.049 0.000 2.574 55 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 55 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 55 G C 1.564 176.400 174.900 -0.107 0.000 1.173 55 G CA 1.392 46.459 45.100 -0.055 0.000 0.772 55 G HN 0.437 nan 8.290 nan 0.000 0.585 56 L N 0.434 121.585 121.223 -0.120 0.000 1.990 56 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 56 L C 3.232 179.952 176.870 -0.250 0.000 1.072 56 L CA 1.314 56.067 54.840 -0.146 0.000 0.755 56 L CB -0.956 41.031 42.059 -0.120 0.000 0.889 56 L HN 0.157 nan 8.230 nan 0.000 0.432 57 V N -0.001 119.677 119.914 -0.392 0.000 2.250 57 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 57 V C 1.730 177.454 176.094 -0.617 0.000 1.060 57 V CA 1.783 63.651 62.300 -0.721 0.000 1.030 57 V CB -0.782 30.366 31.823 -1.125 0.000 0.643 57 V HN 0.394 nan 8.190 nan 0.000 0.445 58 I N 0.492 120.795 120.570 -0.446 0.000 3.205 58 I HA 0.193 4.363 4.170 -0.000 0.000 0.283 58 I C 1.091 177.124 176.117 -0.140 0.000 1.157 58 I CA 0.770 61.941 61.300 -0.215 0.000 1.675 58 I CB -0.785 37.212 38.000 -0.005 0.000 1.241 58 I HN 0.315 nan 8.210 nan 0.000 0.669 59 A N -0.548 122.166 122.820 -0.176 0.000 2.599 59 A HA 0.129 4.449 4.320 -0.000 0.000 0.162 59 A C 1.453 178.974 177.584 -0.106 0.000 1.654 59 A CA -0.055 51.913 52.037 -0.114 0.000 1.214 59 A CB -0.149 18.790 19.000 -0.101 0.000 1.505 59 A HN 0.530 nan 8.150 nan 0.000 0.481 60 C N 0.249 119.458 119.300 -0.153 0.000 2.735 60 C HA 0.432 4.892 4.460 -0.000 0.000 0.271 60 C C 0.730 175.678 174.990 -0.070 0.000 1.281 60 C CA 0.239 59.192 59.018 -0.108 0.000 1.719 60 C CB -1.069 26.588 27.740 -0.140 0.000 2.024 60 C HN 0.511 nan 8.230 nan 0.000 0.566 61 L N -0.017 121.147 121.223 -0.097 0.000 2.732 61 L HA 0.288 4.628 4.340 -0.000 0.000 0.246 61 L C -2.128 174.756 176.870 0.023 0.000 1.407 61 L CA -1.214 53.621 54.840 -0.009 0.000 0.861 61 L CB -0.014 42.032 42.059 -0.022 0.000 1.161 61 L HN -0.126 nan 8.230 nan 0.000 0.510 62 P HA -0.177 nan 4.420 nan 0.000 0.218 62 P C 0.654 177.862 177.300 -0.153 0.000 1.146 62 P CA 1.520 64.570 63.100 -0.084 0.000 0.813 62 P CB 0.007 31.637 31.700 -0.117 0.000 0.778 63 Y N -1.567 118.751 120.300 0.031 0.000 2.532 63 Y HA 0.407 4.957 4.550 -0.000 0.000 0.283 63 Y C 1.365 177.299 175.900 0.057 0.000 1.181 63 Y CA -0.659 57.463 58.100 0.037 0.000 1.256 63 Y CB -0.586 37.891 38.460 0.028 0.000 1.112 63 Y HN -0.111 nan 8.280 nan 0.000 0.521 64 A N 0.000 122.929 122.820 0.181 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.159 52.037 0.203 0.000 0.836 64 A CB 0.000 19.185 19.000 0.309 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486