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 3ofq_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 0.000 177.329 177.300 0.049 0.000 1.155 1 P CA 0.000 63.118 63.100 0.029 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 K N 1.255 121.691 120.400 0.061 0.000 2.379 2 K HA 0.394 4.714 4.320 -0.000 0.000 0.284 2 K C 0.670 177.344 176.600 0.124 0.000 1.044 2 K CA -0.545 55.812 56.287 0.116 0.000 0.974 2 K CB 1.199 33.779 32.500 0.134 0.000 0.962 2 K HN 0.150 nan 8.250 nan 0.000 0.474 3 I N 1.469 122.175 120.570 0.226 0.000 3.665 3 I HA -0.172 3.998 4.170 -0.000 0.000 0.224 3 I C 0.417 176.578 176.117 0.074 0.000 1.375 3 I CA 0.494 61.911 61.300 0.196 0.000 1.087 3 I CB -0.004 38.168 38.000 0.286 0.000 1.499 3 I HN 0.686 nan 8.210 nan 0.000 0.808 4 K N 0.390 120.824 120.400 0.057 0.000 2.588 4 K HA 0.289 4.609 4.320 -0.000 0.000 0.250 4 K C -1.257 175.352 176.600 0.015 0.000 0.972 4 K CA -0.396 55.877 56.287 -0.024 0.000 0.821 4 K CB 1.786 34.273 32.500 -0.021 0.000 1.249 4 K HN 0.507 nan 8.250 nan 0.000 0.442 5 T N 1.998 116.550 114.554 -0.004 0.000 2.869 5 T HA 0.113 4.463 4.350 -0.000 0.000 0.295 5 T C -0.003 174.706 174.700 0.015 0.000 0.987 5 T CA -0.485 61.635 62.100 0.033 0.000 1.109 5 T CB 0.786 69.684 68.868 0.049 0.000 0.932 5 T HN 0.251 nan 8.240 nan 0.000 0.518 6 V N 5.731 125.656 119.914 0.018 0.000 2.459 6 V HA -0.001 4.119 4.120 -0.000 0.000 0.255 6 V C 1.851 177.959 176.094 0.023 0.000 1.015 6 V CA 0.028 62.338 62.300 0.016 0.000 1.163 6 V CB -0.600 31.231 31.823 0.014 0.000 1.109 6 V HN 0.664 nan 8.190 nan 0.000 0.473 7 R N 4.477 124.985 120.500 0.013 0.000 2.185 7 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 7 R C 2.090 178.402 176.300 0.021 0.000 1.159 7 R CA 1.814 57.921 56.100 0.012 0.000 0.988 7 R CB -0.814 29.486 30.300 0.001 0.000 0.871 7 R HN 0.760 nan 8.270 nan 0.000 0.458 8 G N -1.038 107.776 108.800 0.024 0.000 2.395 8 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.214 8 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.214 8 G C 1.499 176.433 174.900 0.056 0.000 1.177 8 G CA 0.579 45.694 45.100 0.025 0.000 0.794 8 G HN 0.424 nan 8.290 nan 0.000 0.532 9 A N 0.958 123.836 122.820 0.097 0.000 2.084 9 A HA 0.197 4.517 4.320 -0.000 0.000 0.221 9 A C 2.561 180.303 177.584 0.262 0.000 1.161 9 A CA 2.250 54.421 52.037 0.223 0.000 0.653 9 A CB -0.453 18.605 19.000 0.096 0.000 0.802 9 A HN 0.811 nan 8.150 nan 0.000 0.457 10 A N -1.182 121.710 122.820 0.121 0.000 2.178 10 A HA 0.144 4.464 4.320 -0.000 0.000 0.211 10 A C 1.757 179.383 177.584 0.070 0.000 1.157 10 A CA 0.846 52.946 52.037 0.106 0.000 0.780 10 A CB -0.084 18.958 19.000 0.071 0.000 0.828 10 A HN 0.467 nan 8.150 nan 0.000 0.476 11 K N -0.185 120.231 120.400 0.027 0.000 2.387 11 K HA 0.086 4.406 4.320 -0.000 0.000 0.198 11 K C 0.425 176.981 176.600 -0.074 0.000 1.022 11 K CA 0.042 56.321 56.287 -0.012 0.000 1.128 11 K CB 0.408 32.899 32.500 -0.014 0.000 0.853 11 K HN 0.391 nan 8.250 nan 0.000 0.523 12 R N -0.203 120.197 120.500 -0.167 0.000 2.544 12 R HA 0.206 4.546 4.340 -0.000 0.000 0.426 12 R C -0.836 175.093 176.300 -0.619 0.000 0.943 12 R CA -0.252 55.629 56.100 -0.365 0.000 1.162 12 R CB -0.256 29.757 30.300 -0.478 0.000 1.588 12 R HN -0.107 nan 8.270 nan 0.000 0.563 13 F N 1.377 121.345 119.950 0.030 0.000 2.539 13 F HA 0.522 5.049 4.527 -0.000 0.000 0.318 13 F C 0.070 175.959 175.800 0.149 0.000 1.135 13 F CA -0.941 57.090 58.000 0.051 0.000 0.915 13 F CB 2.314 41.192 39.000 -0.204 0.000 1.176 13 F HN -0.264 nan 8.300 nan 0.000 0.440 14 K N 4.468 125.130 120.400 0.437 0.000 2.601 14 K HA 0.319 4.639 4.320 -0.000 0.000 0.249 14 K C -0.952 175.852 176.600 0.341 0.000 0.966 14 K CA -0.510 55.973 56.287 0.327 0.000 0.827 14 K CB 2.204 34.812 32.500 0.180 0.000 1.178 14 K HN 0.798 nan 8.250 nan 0.000 0.437 15 K N 1.192 121.761 120.400 0.283 0.000 2.118 15 K HA 0.268 4.588 4.320 -0.000 0.000 0.240 15 K C 0.349 176.931 176.600 -0.029 0.000 1.035 15 K CA 0.126 56.418 56.287 0.009 0.000 0.899 15 K CB 0.737 33.157 32.500 -0.134 0.000 1.085 15 K HN 0.839 nan 8.250 nan 0.000 0.498 16 T N -3.103 111.381 114.554 -0.117 0.000 2.564 16 T HA 0.331 4.681 4.350 -0.000 0.000 0.265 16 T C 0.722 175.375 174.700 -0.079 0.000 0.908 16 T CA -0.423 61.637 62.100 -0.066 0.000 1.166 16 T CB 0.713 69.553 68.868 -0.046 0.000 1.497 16 T HN 0.455 nan 8.240 nan 0.000 0.484 17 G N 0.580 109.346 108.800 -0.057 0.000 3.414 17 G HA2 0.468 4.428 3.960 -0.000 0.000 0.258 17 G HA3 0.468 4.428 3.960 -0.000 0.000 0.258 17 G C -0.060 174.803 174.900 -0.062 0.000 1.348 17 G CA 0.169 45.239 45.100 -0.050 0.000 1.319 17 G HN 0.831 nan 8.290 nan 0.000 0.555 18 K N -2.504 117.838 120.400 -0.096 0.000 3.073 18 K HA 0.356 4.676 4.320 -0.000 0.000 0.300 18 K C 1.274 177.766 176.600 -0.181 0.000 1.082 18 K CA 0.158 56.383 56.287 -0.104 0.000 0.803 18 K CB -0.490 31.967 32.500 -0.072 0.000 1.488 18 K HN 0.104 nan 8.250 nan 0.000 0.372 19 G N 0.512 109.212 108.800 -0.166 0.000 2.550 19 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.222 19 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.222 19 G C 0.775 175.426 174.900 -0.414 0.000 1.113 19 G CA 0.902 45.857 45.100 -0.241 0.000 0.748 19 G HN 0.843 nan 8.290 nan 0.000 0.585 20 G N -1.173 107.483 108.800 -0.239 0.000 2.614 20 G HA2 0.171 4.131 3.960 -0.000 0.000 0.229 20 G HA3 0.171 4.131 3.960 -0.000 0.000 0.229 20 G C 0.084 174.797 174.900 -0.311 0.000 1.232 20 G CA -0.279 44.727 45.100 -0.157 0.000 0.857 20 G HN 0.209 nan 8.290 nan 0.000 0.560 21 F N -0.178 119.846 119.950 0.124 0.000 2.817 21 F HA 0.317 4.844 4.527 0.000 0.000 0.333 21 F C 1.123 177.057 175.800 0.224 0.000 1.085 21 F CA -0.443 57.672 58.000 0.192 0.000 1.170 21 F CB 0.508 39.659 39.000 0.251 0.000 1.066 21 F HN 0.429 nan 8.300 nan 0.000 0.564 22 K N 2.082 122.651 120.400 0.282 0.000 5.587 22 K HA -0.252 4.068 4.320 -0.000 0.000 0.436 22 K C -0.546 176.145 176.600 0.152 0.000 1.020 22 K CA 0.638 56.997 56.287 0.120 0.000 1.212 22 K CB -0.823 31.723 32.500 0.076 0.000 1.905 22 K HN 0.667 nan 8.250 nan 0.000 0.351 23 H N 0.441 119.616 119.070 0.175 0.000 3.315 23 H HA 0.652 5.208 4.556 -0.000 0.000 0.280 23 H C -0.234 175.147 175.328 0.089 0.000 1.664 23 H CA -0.929 55.166 56.048 0.078 0.000 1.531 23 H CB 0.767 30.555 29.762 0.044 0.000 1.673 23 H HN 0.204 nan 8.280 nan 0.000 0.857 24 K N -0.526 120.086 120.400 0.354 0.000 2.211 24 K HA 0.308 4.628 4.320 -0.000 0.000 0.237 24 K C -0.804 176.126 176.600 0.550 0.000 1.002 24 K CA -0.825 55.651 56.287 0.315 0.000 0.885 24 K CB 1.181 33.757 32.500 0.126 0.000 1.136 24 K HN 0.670 nan 8.250 nan 0.000 0.448 25 H N -0.408 118.746 119.070 0.140 0.000 2.479 25 H HA 0.335 4.891 4.556 -0.000 0.000 0.335 25 H C -0.158 175.210 175.328 0.068 0.000 1.142 25 H CA -0.929 55.192 56.048 0.122 0.000 1.234 25 H CB 1.920 31.738 29.762 0.094 0.000 1.503 25 H HN 0.661 nan 8.280 nan 0.000 0.510 26 A N 1.392 124.298 122.820 0.143 0.000 2.275 26 A HA 0.111 4.431 4.320 -0.000 0.000 0.282 26 A C 0.927 178.568 177.584 0.095 0.000 1.275 26 A CA -0.221 51.867 52.037 0.086 0.000 0.842 26 A CB -0.013 19.011 19.000 0.041 0.000 1.280 26 A HN 1.095 nan 8.150 nan 0.000 0.508 27 N N -2.825 115.921 118.700 0.076 0.000 2.828 27 N HA -0.167 4.573 4.740 -0.000 0.000 0.248 27 N C -0.570 174.988 175.510 0.080 0.000 1.044 27 N CA 0.992 54.087 53.050 0.074 0.000 0.851 27 N CB -0.744 37.782 38.487 0.065 0.000 1.136 27 N HN 0.608 nan 8.380 nan 0.000 0.572 28 L N 0.721 121.992 121.223 0.080 0.000 2.433 28 L HA 0.400 4.740 4.340 -0.000 0.000 0.256 28 L C 0.686 177.579 176.870 0.039 0.000 1.063 28 L CA -0.166 54.710 54.840 0.060 0.000 0.922 28 L CB 0.307 42.400 42.059 0.057 0.000 1.238 28 L HN 0.284 nan 8.230 nan 0.000 0.466 29 R N -0.872 119.650 120.500 0.036 0.000 1.980 29 R HA 0.050 4.390 4.340 -0.000 0.000 0.055 29 R C -0.168 176.084 176.300 -0.080 0.000 0.677 29 R CA -0.312 55.772 56.100 -0.028 0.000 2.160 29 R CB -0.477 29.788 30.300 -0.058 0.000 0.954 29 R HN 0.494 nan 8.270 nan 0.000 0.527 30 H N 1.138 120.213 119.070 0.008 0.000 4.454 30 H HA 0.515 5.071 4.556 -0.000 0.000 0.151 30 H C 0.274 175.606 175.328 0.006 0.000 1.426 30 H CA 0.295 56.347 56.048 0.006 0.000 1.393 30 H CB 0.352 30.118 29.762 0.006 0.000 1.523 30 H HN -0.114 nan 8.280 nan 0.000 0.420 31 I N 2.358 123.054 120.570 0.210 0.000 2.618 31 I HA -0.053 4.117 4.170 -0.000 0.000 0.284 31 I C -0.015 176.146 176.117 0.073 0.000 1.146 31 I CA 0.899 62.257 61.300 0.098 0.000 1.425 31 I CB 0.675 38.711 38.000 0.059 0.000 1.383 31 I HN 0.448 nan 8.210 nan 0.000 0.562 32 L N 3.548 124.801 121.223 0.050 0.000 3.679 32 L HA 0.020 4.360 4.340 -0.000 0.000 0.342 32 L C 1.792 178.680 176.870 0.029 0.000 1.170 32 L CA 0.133 54.997 54.840 0.039 0.000 1.221 32 L CB 0.177 42.257 42.059 0.034 0.000 1.654 32 L HN 0.628 nan 8.230 nan 0.000 0.628 33 T N 1.406 115.976 114.554 0.027 0.000 2.635 33 T HA -0.225 4.125 4.350 -0.000 0.000 0.267 33 T C 1.781 176.493 174.700 0.019 0.000 1.040 33 T CA 2.632 64.744 62.100 0.020 0.000 1.156 33 T CB 0.053 68.932 68.868 0.019 0.000 0.863 33 T HN 0.456 nan 8.240 nan 0.000 0.430 34 K N 0.768 121.180 120.400 0.020 0.000 2.097 34 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 34 K C 0.903 177.515 176.600 0.021 0.000 1.050 34 K CA 0.671 56.969 56.287 0.018 0.000 0.938 34 K CB -0.113 32.396 32.500 0.016 0.000 0.718 34 K HN 0.129 nan 8.250 nan 0.000 0.442 35 K N 1.703 122.118 120.400 0.025 0.000 2.559 35 K HA 0.021 4.341 4.320 -0.000 0.000 0.279 35 K C 0.231 176.848 176.600 0.028 0.000 0.967 35 K CA 0.478 56.783 56.287 0.030 0.000 1.000 35 K CB 0.208 32.729 32.500 0.035 0.000 0.890 35 K HN 0.323 nan 8.250 nan 0.000 0.501 36 A N 1.839 124.678 122.820 0.032 0.000 2.322 36 A HA 0.177 4.497 4.320 -0.000 0.000 0.269 36 A C 1.502 179.108 177.584 0.037 0.000 1.094 36 A CA -0.107 51.949 52.037 0.032 0.000 0.807 36 A CB 0.205 19.226 19.000 0.035 0.000 1.047 36 A HN 0.770 nan 8.150 nan 0.000 0.487 37 T N -0.204 114.368 114.554 0.031 0.000 2.833 37 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 37 T C 1.627 176.350 174.700 0.039 0.000 1.054 37 T CA 1.669 63.785 62.100 0.026 0.000 1.135 37 T CB -0.263 68.615 68.868 0.016 0.000 0.869 37 T HN 0.698 nan 8.240 nan 0.000 0.466 38 K N 1.244 121.682 120.400 0.063 0.000 1.969 38 K HA -0.079 4.241 4.320 -0.000 0.000 0.220 38 K C 2.592 179.294 176.600 0.170 0.000 1.040 38 K CA 1.036 57.397 56.287 0.125 0.000 0.981 38 K CB -0.329 32.247 32.500 0.126 0.000 0.746 38 K HN 0.152 nan 8.250 nan 0.000 0.444 39 R N 0.634 121.214 120.500 0.134 0.000 2.246 39 R HA -0.257 4.083 4.340 -0.000 0.000 0.266 39 R C 1.965 178.336 176.300 0.119 0.000 1.163 39 R CA 2.480 58.650 56.100 0.115 0.000 0.992 39 R CB -0.070 30.272 30.300 0.070 0.000 0.895 39 R HN 0.296 nan 8.270 nan 0.000 0.465 40 K N -1.102 119.348 120.400 0.083 0.000 2.128 40 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 40 K C 2.091 178.707 176.600 0.027 0.000 1.050 40 K CA 0.207 56.526 56.287 0.053 0.000 0.966 40 K CB -0.167 32.353 32.500 0.033 0.000 0.759 40 K HN 0.027 nan 8.250 nan 0.000 0.454 41 R N 1.284 121.791 120.500 0.011 0.000 2.193 41 R HA -0.132 4.208 4.340 -0.000 0.000 0.229 41 R C 1.123 177.349 176.300 -0.123 0.000 1.110 41 R CA 1.654 57.715 56.100 -0.065 0.000 0.988 41 R CB -0.181 30.063 30.300 -0.093 0.000 0.871 41 R HN 0.398 nan 8.270 nan 0.000 0.458 42 H N -1.426 117.639 119.070 -0.009 0.000 2.486 42 H HA 0.090 4.646 4.556 -0.000 0.000 0.287 42 H C 0.966 176.271 175.328 -0.039 0.000 1.010 42 H CA 0.598 56.640 56.048 -0.009 0.000 1.324 42 H CB 0.410 30.185 29.762 0.022 0.000 1.446 42 H HN -0.005 nan 8.280 nan 0.000 0.537 43 L N 0.339 121.616 121.223 0.091 0.000 2.612 43 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 43 L C 1.938 178.716 176.870 -0.152 0.000 1.140 43 L CA 0.715 55.554 54.840 -0.001 0.000 0.896 43 L CB -0.137 42.008 42.059 0.142 0.000 1.065 43 L HN 0.129 nan 8.230 nan 0.000 0.447 44 R N 0.153 120.580 120.500 -0.121 0.000 2.057 44 R HA 0.089 4.429 4.340 -0.000 0.000 0.224 44 R C -1.120 175.072 176.300 -0.179 0.000 1.136 44 R CA 0.190 56.216 56.100 -0.124 0.000 0.968 44 R CB -1.020 29.233 30.300 -0.079 0.000 0.863 44 R HN 0.264 nan 8.270 nan 0.000 0.433 45 P HA -0.010 nan 4.420 nan 0.000 0.270 45 P C -1.373 175.759 177.300 -0.280 0.000 1.227 45 P CA 0.496 63.498 63.100 -0.164 0.000 0.788 45 P CB 0.481 32.117 31.700 -0.108 0.000 0.926 46 K N -0.467 119.827 120.400 -0.176 0.000 2.541 46 K HA 0.750 5.070 4.320 -0.000 0.000 0.250 46 K C -0.567 175.985 176.600 -0.080 0.000 0.950 46 K CA -0.866 55.325 56.287 -0.160 0.000 0.805 46 K CB 1.822 34.258 32.500 -0.107 0.000 1.166 46 K HN 0.390 nan 8.250 nan 0.000 0.430 47 A N 3.660 126.462 122.820 -0.031 0.000 3.033 47 A HA 0.816 5.136 4.320 -0.000 0.000 0.223 47 A C 0.088 177.520 177.584 -0.253 0.000 1.797 47 A CA -0.572 51.425 52.037 -0.068 0.000 0.856 47 A CB 0.211 19.230 19.000 0.033 0.000 1.798 47 A HN 0.913 nan 8.150 nan 0.000 0.629 48 M N -0.835 118.701 119.600 -0.106 0.000 2.775 48 M HA 0.635 5.115 4.480 -0.000 0.000 0.296 48 M C -0.117 176.413 176.300 0.384 0.000 1.248 48 M CA -0.737 54.610 55.300 0.078 0.000 0.800 48 M CB 0.704 33.391 32.600 0.145 0.000 1.765 48 M HN 0.969 nan 8.290 nan 0.000 0.472 49 V N 1.726 121.967 119.914 0.546 0.000 2.843 49 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 49 V C -0.090 176.141 176.094 0.228 0.000 1.065 49 V CA -0.013 62.523 62.300 0.393 0.000 1.116 49 V CB 0.665 32.683 31.823 0.326 0.000 0.968 49 V HN 0.948 nan 8.190 nan 0.000 0.487 50 S N 2.936 118.728 115.700 0.153 0.000 2.456 50 S HA 0.512 4.982 4.470 -0.000 0.000 0.316 50 S C 0.295 174.934 174.600 0.065 0.000 1.089 50 S CA -0.309 57.950 58.200 0.098 0.000 1.101 50 S CB 1.433 64.682 63.200 0.081 0.000 0.995 50 S HN 1.096 nan 8.310 nan 0.000 0.468 51 K N 3.163 123.595 120.400 0.054 0.000 2.205 51 K HA -0.347 3.973 4.320 -0.000 0.000 0.201 51 K C 1.994 178.610 176.600 0.027 0.000 0.703 51 K CA 2.721 59.029 56.287 0.035 0.000 1.108 51 K CB -1.598 30.917 32.500 0.025 0.000 0.798 51 K HN 0.905 nan 8.250 nan 0.000 0.728 52 G N -0.251 108.561 108.800 0.020 0.000 2.597 52 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.222 52 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.222 52 G C 1.117 176.021 174.900 0.006 0.000 1.135 52 G CA 1.888 46.994 45.100 0.011 0.000 0.759 52 G HN 0.594 nan 8.290 nan 0.000 0.595 53 D N -0.117 120.291 120.400 0.012 0.000 2.110 53 D HA -0.036 4.604 4.640 -0.000 0.000 0.202 53 D C 2.403 178.695 176.300 -0.013 0.000 0.975 53 D CA 0.617 54.616 54.000 -0.002 0.000 0.839 53 D CB -0.761 40.045 40.800 0.010 0.000 0.996 53 D HN 0.186 nan 8.370 nan 0.000 0.464 54 L N 1.338 122.577 121.223 0.026 0.000 2.143 54 L HA -0.294 4.046 4.340 -0.000 0.000 0.231 54 L C 2.114 178.992 176.870 0.013 0.000 1.106 54 L CA 2.755 57.628 54.840 0.055 0.000 0.827 54 L CB -1.085 41.024 42.059 0.083 0.000 0.915 54 L HN 0.149 nan 8.230 nan 0.000 0.448 55 G N -0.843 107.960 108.800 0.004 0.000 2.586 55 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 55 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 55 G C 1.392 176.270 174.900 -0.037 0.000 1.216 55 G CA 1.377 46.473 45.100 -0.006 0.000 0.786 55 G HN 0.410 nan 8.290 nan 0.000 0.583 56 L N 0.604 121.792 121.223 -0.057 0.000 1.978 56 L HA -0.125 4.215 4.340 -0.000 0.000 0.218 56 L C 3.171 179.961 176.870 -0.133 0.000 1.075 56 L CA 0.978 55.772 54.840 -0.078 0.000 0.767 56 L CB -1.516 40.498 42.059 -0.076 0.000 0.890 56 L HN 0.113 nan 8.230 nan 0.000 0.434 57 V N -0.193 119.580 119.914 -0.235 0.000 2.453 57 V HA -0.300 3.820 4.120 -0.000 0.000 0.252 57 V C 2.469 178.355 176.094 -0.346 0.000 1.068 57 V CA 1.713 63.747 62.300 -0.443 0.000 1.070 57 V CB -0.493 30.798 31.823 -0.886 0.000 0.664 57 V HN 0.398 nan 8.190 nan 0.000 0.461 58 I N 0.195 120.671 120.570 -0.156 0.000 2.454 58 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 58 I C 2.447 178.548 176.117 -0.028 0.000 1.156 58 I CA 1.366 62.657 61.300 -0.015 0.000 1.433 58 I CB -0.484 37.563 38.000 0.078 0.000 1.082 58 I HN 0.327 nan 8.210 nan 0.000 0.432 59 A N -0.602 122.188 122.820 -0.051 0.000 2.072 59 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 59 A C 2.366 179.927 177.584 -0.039 0.000 1.156 59 A CA 0.582 52.601 52.037 -0.031 0.000 0.701 59 A CB -0.816 18.168 19.000 -0.027 0.000 0.816 59 A HN 0.478 nan 8.150 nan 0.000 0.458 60 C N -0.963 118.283 119.300 -0.091 0.000 2.425 60 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 60 C C 0.585 175.542 174.990 -0.054 0.000 1.280 60 C CA 1.080 60.043 59.018 -0.092 0.000 1.744 60 C CB -1.116 26.516 27.740 -0.180 0.000 1.989 60 C HN 0.615 nan 8.230 nan 0.000 0.491 61 L N -3.261 117.925 121.223 -0.061 0.000 2.470 61 L HA 0.410 4.750 4.340 -0.000 0.000 0.256 61 L C -2.210 174.703 176.870 0.072 0.000 1.357 61 L CA -1.281 53.569 54.840 0.017 0.000 0.902 61 L CB -0.355 41.697 42.059 -0.011 0.000 1.121 61 L HN -0.214 nan 8.230 nan 0.000 0.507 62 P HA -0.101 nan 4.420 nan 0.000 0.216 62 P C 1.099 178.410 177.300 0.019 0.000 1.153 62 P CA 1.483 64.605 63.100 0.037 0.000 0.848 62 P CB 0.163 31.873 31.700 0.016 0.000 0.787 63 Y N 0.205 120.525 120.300 0.033 0.000 2.117 63 Y HA 0.059 4.609 4.550 -0.000 0.000 0.277 63 Y C 1.963 177.897 175.900 0.057 0.000 1.104 63 Y CA 0.927 59.050 58.100 0.037 0.000 1.089 63 Y CB -1.292 37.185 38.460 0.029 0.000 0.999 63 Y HN -0.153 nan 8.280 nan 0.000 0.480 64 A N 0.000 122.973 122.820 0.254 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.151 52.037 0.189 0.000 0.836 64 A CB 0.000 19.090 19.000 0.151 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486