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 2i2t_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 31.717 31.700 0.028 0.000 0.726 2 K N 1.992 122.431 120.400 0.066 0.000 2.440 2 K HA 0.106 4.426 4.320 0.000 0.000 0.275 2 K C 0.720 177.410 176.600 0.150 0.000 1.082 2 K CA 0.112 56.472 56.287 0.122 0.000 1.135 2 K CB 0.063 32.598 32.500 0.058 0.000 0.864 2 K HN 0.317 nan 8.250 nan 0.000 0.479 3 I N 3.550 124.246 120.570 0.209 0.000 2.845 3 I HA -0.135 4.035 4.170 0.000 0.000 0.296 3 I C 0.734 176.991 176.117 0.234 0.000 1.216 3 I CA 0.617 62.019 61.300 0.170 0.000 1.438 3 I CB -0.011 38.047 38.000 0.096 0.000 1.342 3 I HN 0.296 nan 8.210 nan 0.000 0.577 4 K N 4.894 125.375 120.400 0.135 0.000 2.276 4 K HA 0.223 4.543 4.320 0.000 0.000 0.285 4 K C 0.258 176.935 176.600 0.128 0.000 1.062 4 K CA -0.448 55.910 56.287 0.120 0.000 0.918 4 K CB 1.060 33.601 32.500 0.067 0.000 1.055 4 K HN 0.741 nan 8.250 nan 0.000 0.477 5 T N -1.202 113.451 114.554 0.165 0.000 2.918 5 T HA 0.081 4.431 4.350 0.000 0.000 0.302 5 T C 0.530 175.288 174.700 0.097 0.000 1.045 5 T CA -0.844 61.346 62.100 0.149 0.000 1.114 5 T CB 0.652 69.640 68.868 0.200 0.000 0.965 5 T HN 0.179 nan 8.240 nan 0.000 0.540 6 V N 5.472 125.434 119.914 0.080 0.000 2.304 6 V HA 0.085 4.205 4.120 0.000 0.000 0.239 6 V C 2.013 178.157 176.094 0.083 0.000 1.201 6 V CA -0.233 62.107 62.300 0.068 0.000 1.254 6 V CB -1.212 30.643 31.823 0.054 0.000 1.335 6 V HN 0.879 nan 8.190 nan 0.000 0.491 7 R N 3.838 124.381 120.500 0.072 0.000 2.227 7 R HA -0.255 4.085 4.340 0.000 0.000 0.259 7 R C 2.193 178.538 176.300 0.075 0.000 1.139 7 R CA 2.347 58.488 56.100 0.068 0.000 0.969 7 R CB -1.065 29.264 30.300 0.048 0.000 0.903 7 R HN 0.735 nan 8.270 nan 0.000 0.452 8 G N -1.052 107.790 108.800 0.071 0.000 2.511 8 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 8 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 8 G C 1.519 176.486 174.900 0.112 0.000 1.218 8 G CA 1.334 46.477 45.100 0.072 0.000 0.788 8 G HN 0.528 nan 8.290 nan 0.000 0.560 9 A N 1.032 123.954 122.820 0.170 0.000 1.997 9 A HA 0.135 4.455 4.320 0.000 0.000 0.221 9 A C 2.645 180.450 177.584 0.369 0.000 1.172 9 A CA 2.354 54.594 52.037 0.339 0.000 0.645 9 A CB -0.722 18.458 19.000 0.301 0.000 0.813 9 A HN 1.074 nan 8.150 nan 0.000 0.454 10 A N -1.036 121.921 122.820 0.229 0.000 2.248 10 A HA 0.024 4.344 4.320 0.000 0.000 0.210 10 A C 1.605 179.272 177.584 0.138 0.000 1.174 10 A CA 1.225 53.383 52.037 0.202 0.000 0.750 10 A CB -0.280 18.808 19.000 0.146 0.000 0.780 10 A HN 0.570 nan 8.150 nan 0.000 0.478 11 K N -0.989 119.470 120.400 0.099 0.000 2.413 11 K HA 0.198 4.518 4.320 0.000 0.000 0.204 11 K C 0.811 177.391 176.600 -0.033 0.000 1.041 11 K CA -0.097 56.210 56.287 0.034 0.000 1.082 11 K CB 0.600 33.113 32.500 0.021 0.000 0.871 11 K HN 0.393 nan 8.250 nan 0.000 0.535 12 R N -0.322 120.121 120.500 -0.095 0.000 2.568 12 R HA 0.224 4.564 4.340 0.000 0.000 0.254 12 R C -0.260 175.702 176.300 -0.562 0.000 0.925 12 R CA 0.048 55.919 56.100 -0.382 0.000 1.025 12 R CB 0.609 30.541 30.300 -0.612 0.000 1.428 12 R HN -0.075 nan 8.270 nan 0.000 0.573 13 F N 1.531 121.568 119.950 0.144 0.000 2.546 13 F HA 0.470 4.997 4.527 0.000 0.000 0.320 13 F C 0.154 176.054 175.800 0.167 0.000 1.076 13 F CA -1.042 57.096 58.000 0.229 0.000 0.928 13 F CB 1.762 40.986 39.000 0.373 0.000 1.189 13 F HN -0.362 nan 8.300 nan 0.000 0.465 14 K N 3.328 123.899 120.400 0.286 0.000 2.690 14 K HA 0.224 4.544 4.320 0.000 0.000 0.243 14 K C -1.085 175.449 176.600 -0.110 0.000 0.982 14 K CA -0.622 55.702 56.287 0.063 0.000 0.955 14 K CB 1.384 33.905 32.500 0.035 0.000 1.185 14 K HN 0.763 nan 8.250 nan 0.000 0.467 15 K N 2.687 122.856 120.400 -0.385 0.000 2.504 15 K HA -0.069 4.251 4.320 0.000 0.000 0.278 15 K C 0.632 177.073 176.600 -0.265 0.000 1.025 15 K CA 0.783 56.703 56.287 -0.613 0.000 1.093 15 K CB 0.454 32.584 32.500 -0.617 0.000 0.873 15 K HN 0.764 nan 8.250 nan 0.000 0.483 16 T N 0.650 115.086 114.554 -0.197 0.000 3.133 16 T HA 0.213 4.563 4.350 0.000 0.000 0.329 16 T C 1.562 176.215 174.700 -0.079 0.000 1.248 16 T CA -0.095 61.950 62.100 -0.092 0.000 0.933 16 T CB 0.219 69.064 68.868 -0.039 0.000 1.943 16 T HN 0.523 nan 8.240 nan 0.000 0.572 17 G N 0.663 109.436 108.800 -0.045 0.000 2.432 17 G HA2 0.050 4.010 3.960 0.000 0.000 0.219 17 G HA3 0.050 4.010 3.960 0.000 0.000 0.219 17 G C 0.722 175.602 174.900 -0.034 0.000 1.135 17 G CA 1.249 46.328 45.100 -0.035 0.000 0.767 17 G HN 0.985 nan 8.290 nan 0.000 0.550 18 K N -1.991 118.392 120.400 -0.029 0.000 1.776 18 K HA 0.699 5.019 4.320 0.000 0.000 0.262 18 K C 1.849 178.437 176.600 -0.022 0.000 0.971 18 K CA 0.118 56.394 56.287 -0.018 0.000 0.943 18 K CB -0.504 31.997 32.500 0.001 0.000 2.334 18 K HN -0.105 nan 8.250 nan 0.000 0.894 19 G N 0.356 109.169 108.800 0.022 0.000 2.514 19 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 19 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 19 G C 0.823 175.795 174.900 0.119 0.000 1.198 19 G CA 0.779 45.926 45.100 0.079 0.000 0.780 19 G HN 0.796 nan 8.290 nan 0.000 0.565 20 G N -0.810 108.065 108.800 0.124 0.000 2.548 20 G HA2 -0.010 3.950 3.960 0.000 0.000 0.243 20 G HA3 -0.010 3.950 3.960 0.000 0.000 0.243 20 G C 0.184 175.181 174.900 0.162 0.000 0.801 20 G CA -0.038 45.163 45.100 0.167 0.000 0.977 20 G HN 0.155 nan 8.290 nan 0.000 0.363 21 F N 1.017 121.012 119.950 0.076 0.000 2.717 21 F HA 0.284 4.811 4.527 0.000 0.000 0.297 21 F C 1.225 177.130 175.800 0.175 0.000 1.113 21 F CA 0.224 58.301 58.000 0.128 0.000 1.319 21 F CB 0.152 39.236 39.000 0.140 0.000 1.097 21 F HN 0.529 nan 8.300 nan 0.000 0.595 22 K N 1.446 122.006 120.400 0.267 0.000 6.744 22 K HA -0.275 4.045 4.320 0.000 0.000 0.720 22 K C -0.886 175.828 176.600 0.190 0.000 2.325 22 K CA 0.971 57.338 56.287 0.133 0.000 1.691 22 K CB -1.095 31.432 32.500 0.044 0.000 1.863 22 K HN 0.690 nan 8.250 nan 0.000 0.302 23 H N 1.339 120.427 119.070 0.031 0.000 2.949 23 H HA 0.696 5.252 4.556 0.000 0.000 0.356 23 H C -0.950 174.286 175.328 -0.154 0.000 1.212 23 H CA -1.195 54.809 56.048 -0.074 0.000 1.136 23 H CB 1.135 30.857 29.762 -0.067 0.000 1.869 23 H HN 0.316 nan 8.280 nan 0.000 0.556 24 K N 0.755 121.154 120.400 -0.002 0.000 2.144 24 K HA 0.179 4.499 4.320 0.000 0.000 0.270 24 K C -0.743 175.925 176.600 0.114 0.000 1.005 24 K CA -0.585 55.676 56.287 -0.043 0.000 0.932 24 K CB 0.463 32.959 32.500 -0.007 0.000 1.021 24 K HN 0.699 nan 8.250 nan 0.000 0.462 25 H N 0.477 119.565 119.070 0.031 0.000 2.525 25 H HA 0.246 4.802 4.556 0.000 0.000 0.339 25 H C -0.155 175.220 175.328 0.078 0.000 1.109 25 H CA -0.396 55.701 56.048 0.081 0.000 1.352 25 H CB 1.396 31.174 29.762 0.027 0.000 1.461 25 H HN 0.659 nan 8.280 nan 0.000 0.533 26 A N 2.211 125.172 122.820 0.234 0.000 2.304 26 A HA 0.320 4.640 4.320 0.000 0.000 0.271 26 A C 0.158 177.788 177.584 0.077 0.000 1.091 26 A CA -0.398 51.711 52.037 0.120 0.000 0.812 26 A CB -0.047 19.009 19.000 0.092 0.000 1.056 26 A HN 1.032 nan 8.150 nan 0.000 0.489 27 N N -1.273 117.465 118.700 0.065 0.000 2.765 27 N HA -0.135 4.605 4.740 0.000 0.000 0.254 27 N C -0.874 174.669 175.510 0.054 0.000 1.094 27 N CA 0.483 53.564 53.050 0.051 0.000 0.680 27 N CB -0.824 37.678 38.487 0.025 0.000 0.902 27 N HN 0.553 nan 8.380 nan 0.000 0.557 28 L N 0.238 121.500 121.223 0.066 0.000 3.443 28 L HA 0.191 4.531 4.340 0.000 0.000 0.358 28 L C 0.414 177.319 176.870 0.058 0.000 1.338 28 L CA 0.149 55.025 54.840 0.060 0.000 0.905 28 L CB 0.300 42.399 42.059 0.066 0.000 1.317 28 L HN 0.431 nan 8.230 nan 0.000 0.602 29 R N -2.201 118.343 120.500 0.074 0.000 2.433 29 R HA 0.358 4.698 4.340 0.000 0.000 0.322 29 R C -0.334 176.033 176.300 0.112 0.000 0.808 29 R CA -0.442 55.695 56.100 0.061 0.000 1.046 29 R CB 0.156 30.473 30.300 0.028 0.000 1.740 29 R HN 0.341 nan 8.270 nan 0.000 0.490 30 H N 0.829 119.905 119.070 0.010 0.000 3.079 30 H HA 0.255 4.811 4.556 0.000 0.000 0.356 30 H C -0.641 174.691 175.328 0.006 0.000 1.221 30 H CA -0.733 55.319 56.048 0.007 0.000 1.185 30 H CB 2.158 31.924 29.762 0.007 0.000 1.882 30 H HN 0.147 nan 8.280 nan 0.000 0.543 31 I N 5.019 125.589 120.570 -0.001 0.000 3.642 31 I HA -0.310 3.860 4.170 0.000 0.000 0.126 31 I C -0.792 175.311 176.117 -0.024 0.000 1.001 31 I CA 0.850 62.096 61.300 -0.091 0.000 2.743 31 I CB -0.313 37.548 38.000 -0.232 0.000 1.244 31 I HN 0.580 nan 8.210 nan 0.000 0.343 32 L N 4.517 125.744 121.223 0.007 0.000 2.642 32 L HA 0.036 4.376 4.340 0.000 0.000 0.233 32 L C 2.082 178.952 176.870 0.001 0.000 1.077 32 L CA 0.776 55.622 54.840 0.009 0.000 0.879 32 L CB -0.313 41.760 42.059 0.024 0.000 1.151 32 L HN 0.698 nan 8.230 nan 0.000 0.495 33 T N 1.700 116.253 114.554 -0.000 0.000 2.685 33 T HA -0.218 4.132 4.350 0.000 0.000 0.268 33 T C 1.096 175.791 174.700 -0.009 0.000 1.034 33 T CA 1.643 63.741 62.100 -0.003 0.000 1.149 33 T CB -0.176 68.689 68.868 -0.003 0.000 0.860 33 T HN 0.438 nan 8.240 nan 0.000 0.449 34 K N 1.159 121.550 120.400 -0.015 0.000 3.000 34 K HA 0.458 4.778 4.320 0.000 0.000 0.239 34 K C -0.533 176.057 176.600 -0.016 0.000 1.269 34 K CA -0.504 55.773 56.287 -0.017 0.000 1.220 34 K CB 0.528 33.015 32.500 -0.022 0.000 1.645 34 K HN 0.141 nan 8.250 nan 0.000 0.423 35 K N 0.688 121.080 120.400 -0.012 0.000 2.527 35 K HA 0.417 4.737 4.320 0.000 0.000 0.260 35 K C -1.062 175.531 176.600 -0.012 0.000 0.937 35 K CA -1.046 55.234 56.287 -0.011 0.000 0.826 35 K CB 2.280 34.776 32.500 -0.007 0.000 1.359 35 K HN 0.352 nan 8.250 nan 0.000 0.434 36 A N 1.327 124.138 122.820 -0.014 0.000 2.522 36 A HA 0.038 4.358 4.320 0.000 0.000 0.256 36 A C 1.291 178.860 177.584 -0.025 0.000 1.086 36 A CA 0.389 52.414 52.037 -0.020 0.000 0.763 36 A CB -0.303 18.684 19.000 -0.022 0.000 1.024 36 A HN 0.850 nan 8.150 nan 0.000 0.502 37 T N 0.485 115.022 114.554 -0.029 0.000 2.977 37 T HA -0.171 4.179 4.350 0.000 0.000 0.271 37 T C 1.465 176.131 174.700 -0.055 0.000 1.105 37 T CA 1.652 63.733 62.100 -0.032 0.000 1.116 37 T CB -0.173 68.677 68.868 -0.029 0.000 0.878 37 T HN 0.751 nan 8.240 nan 0.000 0.509 38 K N 0.869 121.223 120.400 -0.077 0.000 2.211 38 K HA 0.114 4.434 4.320 0.000 0.000 0.201 38 K C 2.619 179.141 176.600 -0.130 0.000 1.052 38 K CA 0.073 56.269 56.287 -0.152 0.000 0.973 38 K CB -0.094 32.314 32.500 -0.154 0.000 0.766 38 K HN 0.314 nan 8.250 nan 0.000 0.466 39 R N 1.153 121.625 120.500 -0.047 0.000 2.066 39 R HA -0.099 4.241 4.340 0.000 0.000 0.232 39 R C 1.833 178.147 176.300 0.023 0.000 1.131 39 R CA 1.704 57.804 56.100 0.002 0.000 0.955 39 R CB 0.035 30.333 30.300 -0.003 0.000 0.851 39 R HN 0.073 nan 8.270 nan 0.000 0.432 40 K N 0.014 120.419 120.400 0.009 0.000 2.057 40 K HA -0.160 4.160 4.320 0.000 0.000 0.206 40 K C 2.281 178.907 176.600 0.043 0.000 1.050 40 K CA 1.522 57.824 56.287 0.025 0.000 0.935 40 K CB -0.233 32.276 32.500 0.015 0.000 0.715 40 K HN 0.139 nan 8.250 nan 0.000 0.439 41 R N 0.844 121.352 120.500 0.013 0.000 2.105 41 R HA -0.151 4.189 4.340 0.000 0.000 0.239 41 R C 0.806 177.183 176.300 0.129 0.000 1.135 41 R CA 1.571 57.685 56.100 0.023 0.000 0.967 41 R CB -0.141 30.124 30.300 -0.059 0.000 0.861 41 R HN 0.404 nan 8.270 nan 0.000 0.442 42 H N -0.651 118.428 119.070 0.015 0.000 2.660 42 H HA 0.156 4.712 4.556 0.000 0.000 0.310 42 H C 0.645 175.987 175.328 0.024 0.000 1.080 42 H CA -0.298 55.761 56.048 0.019 0.000 1.145 42 H CB 0.409 30.171 29.762 0.000 0.000 1.432 42 H HN 0.216 nan 8.280 nan 0.000 0.542 43 L N -1.510 119.813 121.223 0.166 0.000 3.316 43 L HA 0.114 4.454 4.340 0.000 0.000 0.300 43 L C 2.124 179.113 176.870 0.197 0.000 1.128 43 L CA 0.097 55.033 54.840 0.159 0.000 1.111 43 L CB 0.361 42.462 42.059 0.070 0.000 1.687 43 L HN 0.101 nan 8.230 nan 0.000 0.594 44 R N 1.192 121.767 120.500 0.125 0.000 2.080 44 R HA -0.061 4.279 4.340 0.000 0.000 0.236 44 R C -1.327 175.004 176.300 0.051 0.000 1.137 44 R CA 0.968 57.114 56.100 0.078 0.000 0.943 44 R CB -1.458 28.875 30.300 0.055 0.000 0.846 44 R HN 0.213 nan 8.270 nan 0.000 0.431 45 P HA 0.006 nan 4.420 nan 0.000 0.269 45 P C -1.101 176.131 177.300 -0.114 0.000 1.252 45 P CA 0.367 63.459 63.100 -0.012 0.000 0.780 45 P CB 0.298 32.002 31.700 0.007 0.000 0.829 46 K N 2.429 122.721 120.400 -0.180 0.000 2.382 46 K HA 0.524 4.844 4.320 0.000 0.000 0.275 46 K C -0.269 176.093 176.600 -0.396 0.000 1.009 46 K CA -0.642 55.428 56.287 -0.362 0.000 0.970 46 K CB 0.564 32.926 32.500 -0.229 0.000 0.934 46 K HN 0.409 nan 8.250 nan 0.000 0.479 47 A N 5.528 127.965 122.820 -0.639 0.000 2.626 47 A HA 0.259 4.579 4.320 0.000 0.000 0.293 47 A C 0.024 177.416 177.584 -0.319 0.000 1.111 47 A CA -1.124 50.682 52.037 -0.385 0.000 0.874 47 A CB 0.274 19.134 19.000 -0.235 0.000 1.451 47 A HN 0.923 nan 8.150 nan 0.000 0.396 48 M N 0.676 120.221 119.600 -0.091 0.000 2.317 48 M HA -0.133 4.347 4.480 0.000 0.000 0.338 48 M C 0.576 177.106 176.300 0.383 0.000 0.545 48 M CA 1.113 56.533 55.300 0.201 0.000 0.599 48 M CB -1.482 31.213 32.600 0.159 0.000 1.107 48 M HN 1.529 nan 8.290 nan 0.000 0.392 49 V N -0.614 119.529 119.914 0.382 0.000 3.133 49 V HA 0.449 4.569 4.120 0.000 0.000 0.305 49 V C 1.257 177.431 176.094 0.133 0.000 1.084 49 V CA -0.022 62.422 62.300 0.239 0.000 1.089 49 V CB 1.313 33.192 31.823 0.095 0.000 1.073 49 V HN 1.154 nan 8.190 nan 0.000 0.477 50 S N -0.543 115.205 115.700 0.080 0.000 2.602 50 S HA 0.242 4.712 4.470 0.000 0.000 0.246 50 S C 0.858 175.470 174.600 0.019 0.000 1.009 50 S CA 0.104 58.336 58.200 0.053 0.000 1.052 50 S CB -0.802 62.429 63.200 0.052 0.000 0.778 50 S HN 1.045 nan 8.310 nan 0.000 0.455 51 K N -0.837 119.566 120.400 0.004 0.000 3.580 51 K HA -0.195 4.125 4.320 0.000 0.000 0.288 51 K C 1.187 177.771 176.600 -0.028 0.000 1.160 51 K CA 1.508 57.788 56.287 -0.011 0.000 1.053 51 K CB -1.671 30.832 32.500 0.005 0.000 1.362 51 K HN 0.625 nan 8.250 nan 0.000 0.436 52 G N -0.918 107.866 108.800 -0.027 0.000 2.833 52 G HA2 -0.008 3.952 3.960 0.000 0.000 0.210 52 G HA3 -0.008 3.952 3.960 0.000 0.000 0.210 52 G C 0.705 175.572 174.900 -0.055 0.000 1.139 52 G CA 0.604 45.684 45.100 -0.033 0.000 0.771 52 G HN 0.288 nan 8.290 nan 0.000 0.535 53 D N -0.236 120.121 120.400 -0.073 0.000 2.474 53 D HA 0.082 4.722 4.640 0.000 0.000 0.213 53 D C 2.016 178.195 176.300 -0.201 0.000 1.120 53 D CA -0.338 53.593 54.000 -0.115 0.000 0.836 53 D CB 0.951 41.698 40.800 -0.089 0.000 1.019 53 D HN 0.150 nan 8.370 nan 0.000 0.507 54 L N 1.672 122.789 121.223 -0.177 0.000 2.017 54 L HA 0.015 4.355 4.340 0.000 0.000 0.208 54 L C 2.111 178.807 176.870 -0.290 0.000 1.073 54 L CA 1.948 56.635 54.840 -0.256 0.000 0.745 54 L CB -0.918 41.066 42.059 -0.125 0.000 0.894 54 L HN 0.023 nan 8.230 nan 0.000 0.432 55 G N -1.294 107.396 108.800 -0.182 0.000 2.708 55 G HA2 -0.097 3.863 3.960 0.000 0.000 0.210 55 G HA3 -0.097 3.863 3.960 0.000 0.000 0.210 55 G C 1.089 175.880 174.900 -0.182 0.000 1.141 55 G CA 0.374 45.380 45.100 -0.157 0.000 0.788 55 G HN 0.349 nan 8.290 nan 0.000 0.531 56 L N -0.005 121.075 121.223 -0.238 0.000 2.808 56 L HA 0.360 4.700 4.340 0.000 0.000 0.246 56 L C 1.504 178.169 176.870 -0.341 0.000 1.153 56 L CA 0.462 55.165 54.840 -0.229 0.000 0.956 56 L CB 1.304 43.256 42.059 -0.179 0.000 1.270 56 L HN 0.038 nan 8.230 nan 0.000 0.528 57 V N -1.849 117.764 119.914 -0.502 0.000 3.431 57 V HA 0.138 4.258 4.120 0.000 0.000 0.255 57 V C 1.489 177.237 176.094 -0.578 0.000 1.403 57 V CA 0.324 62.186 62.300 -0.730 0.000 1.101 57 V CB 0.550 31.569 31.823 -1.340 0.000 0.891 57 V HN 0.145 nan 8.190 nan 0.000 0.446 58 I N 0.917 121.212 120.570 -0.459 0.000 3.735 58 I HA 0.244 4.414 4.170 0.000 0.000 0.310 58 I C 1.757 177.801 176.117 -0.121 0.000 1.270 58 I CA 0.946 62.137 61.300 -0.182 0.000 1.207 58 I CB -0.050 37.896 38.000 -0.090 0.000 1.013 58 I HN 0.260 nan 8.210 nan 0.000 0.452 59 A N -0.995 121.732 122.820 -0.155 0.000 2.390 59 A HA 0.144 4.464 4.320 0.000 0.000 0.225 59 A C 1.853 179.380 177.584 -0.094 0.000 1.232 59 A CA 0.047 52.017 52.037 -0.111 0.000 0.964 59 A CB -0.247 18.689 19.000 -0.108 0.000 1.064 59 A HN 0.452 nan 8.150 nan 0.000 0.525 60 C N -0.725 118.505 119.300 -0.116 0.000 2.558 60 C HA 0.414 4.874 4.460 0.000 0.000 0.288 60 C C 0.755 175.738 174.990 -0.011 0.000 1.338 60 C CA 0.288 59.264 59.018 -0.070 0.000 1.760 60 C CB -0.603 27.072 27.740 -0.109 0.000 2.159 60 C HN 0.471 nan 8.230 nan 0.000 0.518 61 L N 1.217 122.437 121.223 -0.005 0.000 2.506 61 L HA 0.264 4.604 4.340 0.000 0.000 0.247 61 L C -1.874 175.030 176.870 0.056 0.000 1.141 61 L CA -1.144 53.752 54.840 0.094 0.000 0.973 61 L CB 0.570 42.764 42.059 0.224 0.000 1.319 61 L HN 0.037 nan 8.230 nan 0.000 0.455 62 P HA -0.167 nan 4.420 nan 0.000 0.215 62 P C 0.090 177.193 177.300 -0.329 0.000 1.157 62 P CA 1.385 64.334 63.100 -0.251 0.000 0.868 62 P CB 0.062 31.503 31.700 -0.431 0.000 0.788 63 Y N -0.771 119.557 120.300 0.046 0.000 2.880 63 Y HA 0.535 5.085 4.550 0.000 0.000 0.386 63 Y C 0.880 176.803 175.900 0.038 0.000 1.172 63 Y CA -0.867 57.254 58.100 0.036 0.000 1.770 63 Y CB -0.680 37.796 38.460 0.027 0.000 1.809 63 Y HN -0.074 nan 8.280 nan 0.000 0.472 64 A N 0.000 122.890 122.820 0.117 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.078 52.037 0.068 0.000 0.836 64 A CB 0.000 19.062 19.000 0.103 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486