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 3ipf_1_B DATA FIRST_RESID 22 DATA SEQUENCE NRQFLSLTGV SKVQSFDPKE ILLETIQGVL SIKGEKLGIK HLDLKAGQVE DATA SEQUENCE VEGLIDALVY PLEHH 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 22 N HA 0.000 nan 4.740 nan 0.000 0.220 22 N C 0.000 175.484 175.510 -0.043 0.000 1.280 22 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 22 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 23 R N 1.334 121.795 120.500 -0.065 0.000 2.489 23 R HA 0.408 4.748 4.340 0.000 0.000 0.287 23 R C 0.018 176.194 176.300 -0.208 0.000 1.053 23 R CA 0.413 56.417 56.100 -0.160 0.000 1.036 23 R CB -0.107 30.074 30.300 -0.198 0.000 0.966 23 R HN 0.266 nan 8.270 nan 0.000 0.432 24 Q N 0.398 120.029 119.800 -0.283 0.000 2.348 24 Q HA 0.665 5.005 4.340 0.000 0.000 0.271 24 Q C -1.308 174.438 176.000 -0.424 0.000 1.067 24 Q CA -0.582 55.093 55.803 -0.213 0.000 0.839 24 Q CB 2.413 31.103 28.738 -0.081 0.000 1.354 24 Q HN 0.671 nan 8.270 nan 0.000 0.447 25 F N 1.488 121.436 119.950 -0.004 0.000 2.482 25 F HA 0.522 5.049 4.527 0.000 0.000 0.331 25 F C -0.508 175.285 175.800 -0.011 0.000 1.115 25 F CA -0.745 57.250 58.000 -0.008 0.000 0.955 25 F CB 1.252 40.245 39.000 -0.012 0.000 1.136 25 F HN 0.258 nan 8.300 nan 0.000 0.452 26 L N 3.012 124.310 121.223 0.125 0.000 2.385 26 L HA 0.717 5.057 4.340 0.000 0.000 0.273 26 L C -0.809 176.096 176.870 0.058 0.000 0.990 26 L CA -0.220 54.660 54.840 0.066 0.000 0.821 26 L CB 1.724 43.795 42.059 0.019 0.000 1.279 26 L HN 0.623 nan 8.230 nan 0.000 0.412 27 S N 5.002 120.725 115.700 0.038 0.000 2.500 27 S HA 0.816 5.286 4.470 0.000 0.000 0.301 27 S C -1.342 173.258 174.600 -0.001 0.000 1.092 27 S CA -0.561 57.652 58.200 0.022 0.000 1.030 27 S CB 1.678 64.887 63.200 0.014 0.000 1.031 27 S HN 0.609 nan 8.310 nan 0.000 0.483 28 L N 3.921 125.138 121.223 -0.009 0.000 2.466 28 L HA 0.782 5.122 4.340 0.000 0.000 0.258 28 L C -0.130 176.726 176.870 -0.023 0.000 0.973 28 L CA 0.005 54.828 54.840 -0.029 0.000 0.826 28 L CB 2.165 44.187 42.059 -0.062 0.000 1.372 28 L HN 0.908 nan 8.230 nan 0.000 0.409 29 T N -0.391 114.148 114.554 -0.025 0.000 2.919 29 T HA 0.698 5.048 4.350 0.000 0.000 0.282 29 T C 0.709 175.395 174.700 -0.024 0.000 1.020 29 T CA -0.214 61.877 62.100 -0.015 0.000 0.994 29 T CB 1.365 70.229 68.868 -0.006 0.000 1.180 29 T HN 1.805 nan 8.240 nan 0.000 0.566 30 G N -0.525 108.268 108.800 -0.011 0.000 2.148 30 G HA2 -0.192 3.768 3.960 0.000 0.000 0.254 30 G HA3 -0.192 3.768 3.960 0.000 0.000 0.254 30 G C 0.000 174.892 174.900 -0.014 0.000 0.981 30 G CA -0.004 45.091 45.100 -0.008 0.000 0.670 30 G HN 1.058 nan 8.290 nan 0.000 0.528 31 V N 1.662 121.564 119.914 -0.020 0.000 2.461 31 V HA 0.477 4.597 4.120 0.000 0.000 0.275 31 V C 1.521 177.611 176.094 -0.008 0.000 1.047 31 V CA 0.670 62.957 62.300 -0.022 0.000 0.955 31 V CB 1.475 33.279 31.823 -0.031 0.000 0.988 31 V HN 0.728 nan 8.190 nan 0.000 0.471 32 S N 3.329 119.030 115.700 0.000 0.000 2.492 32 S HA 0.246 4.716 4.470 0.000 0.000 0.218 32 S C 0.431 175.032 174.600 0.002 0.000 1.016 32 S CA -0.086 58.117 58.200 0.004 0.000 0.916 32 S CB 0.268 63.476 63.200 0.013 0.000 0.791 32 S HN 0.695 nan 8.310 nan 0.000 0.513 33 K N 0.217 120.618 120.400 0.001 0.000 2.598 33 K HA 0.431 4.751 4.320 0.000 0.000 0.271 33 K C -2.210 174.392 176.600 0.003 0.000 0.947 33 K CA -0.604 55.684 56.287 0.002 0.000 0.854 33 K CB 2.084 34.589 32.500 0.008 0.000 1.401 33 K HN -0.016 nan 8.250 nan 0.000 0.415 34 V N 4.617 124.533 119.914 0.003 0.000 2.364 34 V HA 0.120 4.240 4.120 0.000 0.000 0.272 34 V C 1.192 177.303 176.094 0.029 0.000 1.036 34 V CA -0.077 62.232 62.300 0.015 0.000 0.880 34 V CB 1.181 33.009 31.823 0.009 0.000 0.991 34 V HN 0.869 nan 8.190 nan 0.000 0.460 35 Q N 3.431 123.252 119.800 0.035 0.000 2.137 35 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 35 Q C 0.685 176.711 176.000 0.044 0.000 0.960 35 Q CA 1.114 56.937 55.803 0.034 0.000 0.847 35 Q CB 0.520 29.276 28.738 0.030 0.000 0.915 35 Q HN 0.891 nan 8.270 nan 0.000 0.448 36 S N -1.587 114.153 115.700 0.066 0.000 2.586 36 S HA 0.480 4.950 4.470 0.000 0.000 0.277 36 S C -1.574 173.117 174.600 0.151 0.000 1.131 36 S CA -0.987 57.261 58.200 0.080 0.000 0.848 36 S CB 1.100 64.320 63.200 0.033 0.000 1.091 36 S HN 0.234 nan 8.310 nan 0.000 0.453 37 F N 2.011 121.956 119.950 -0.010 0.000 2.615 37 F HA 0.760 5.287 4.527 0.000 0.000 0.312 37 F C -1.917 173.876 175.800 -0.010 0.000 1.119 37 F CA -0.233 57.760 58.000 -0.011 0.000 0.979 37 F CB 1.667 40.660 39.000 -0.011 0.000 1.266 37 F HN 1.067 nan 8.300 nan 0.000 0.444 38 D N 4.098 123.763 120.400 -1.224 0.000 2.622 38 D HA 0.432 5.072 4.640 0.000 0.000 0.255 38 D C -2.903 172.856 176.300 -0.901 0.000 1.246 38 D CA -1.784 51.517 54.000 -1.166 0.000 0.795 38 D CB 1.933 42.447 40.800 -0.478 0.000 1.369 38 D HN 0.169 nan 8.370 nan 0.000 0.425 39 P HA -0.104 nan 4.420 nan 0.000 0.224 39 P C 0.481 177.731 177.300 -0.084 0.000 1.142 39 P CA 1.167 64.169 63.100 -0.163 0.000 0.778 39 P CB 0.167 31.812 31.700 -0.091 0.000 0.764 40 K N -1.425 118.903 120.400 -0.120 0.000 2.348 40 K HA 0.145 4.465 4.320 0.000 0.000 0.194 40 K C 0.628 177.203 176.600 -0.041 0.000 1.052 40 K CA 0.247 56.496 56.287 -0.064 0.000 1.004 40 K CB 0.761 33.221 32.500 -0.066 0.000 0.873 40 K HN 0.135 nan 8.250 nan 0.000 0.523 41 E N 0.807 120.976 120.200 -0.052 0.000 2.354 41 E HA 0.300 4.650 4.350 0.000 0.000 0.283 41 E C -1.653 174.974 176.600 0.044 0.000 0.938 41 E CA -0.434 55.962 56.400 -0.006 0.000 0.777 41 E CB 1.554 31.243 29.700 -0.019 0.000 1.222 41 E HN -0.038 nan 8.360 nan 0.000 0.423 42 I N 4.786 125.412 120.570 0.093 0.000 2.436 42 I HA 0.364 4.535 4.170 0.000 0.000 0.289 42 I C -0.706 175.457 176.117 0.076 0.000 1.010 42 I CA -0.833 60.556 61.300 0.149 0.000 1.098 42 I CB 1.467 39.572 38.000 0.175 0.000 1.266 42 I HN 0.383 nan 8.210 nan 0.000 0.434 43 L N 7.216 128.483 121.223 0.072 0.000 2.305 43 L HA 0.586 4.926 4.340 0.000 0.000 0.284 43 L C -0.815 176.079 176.870 0.040 0.000 1.013 43 L CA -0.512 54.355 54.840 0.045 0.000 0.819 43 L CB 1.517 43.598 42.059 0.037 0.000 1.227 43 L HN 0.401 nan 8.230 nan 0.000 0.417 44 L N 3.199 124.437 121.223 0.025 0.000 2.365 44 L HA 0.496 4.836 4.340 0.000 0.000 0.273 44 L C -0.275 176.608 176.870 0.021 0.000 1.000 44 L CA -0.631 54.215 54.840 0.010 0.000 0.819 44 L CB 2.384 44.428 42.059 -0.024 0.000 1.284 44 L HN 0.549 nan 8.230 nan 0.000 0.418 45 E N 1.258 121.472 120.200 0.023 0.000 2.227 45 E HA 0.450 4.800 4.350 0.000 0.000 0.282 45 E C -0.507 176.114 176.600 0.036 0.000 1.015 45 E CA -0.043 56.382 56.400 0.043 0.000 0.823 45 E CB 2.102 31.822 29.700 0.034 0.000 1.081 45 E HN 0.573 nan 8.360 nan 0.000 0.396 46 T N 1.487 116.088 114.554 0.079 0.000 2.572 46 T HA 0.306 4.656 4.350 0.000 0.000 0.274 46 T C 1.260 176.038 174.700 0.130 0.000 0.949 46 T CA -0.536 61.602 62.100 0.063 0.000 1.126 46 T CB 0.257 69.098 68.868 -0.045 0.000 1.478 46 T HN 0.433 nan 8.240 nan 0.000 0.492 47 I N 1.227 121.882 120.570 0.141 0.000 2.118 47 I HA -0.173 3.997 4.170 0.000 0.000 0.241 47 I C 2.074 178.282 176.117 0.152 0.000 1.070 47 I CA 1.437 62.821 61.300 0.140 0.000 1.327 47 I CB -0.314 37.762 38.000 0.127 0.000 1.034 47 I HN 0.542 nan 8.210 nan 0.000 0.405 48 Q N 0.748 120.686 119.800 0.231 0.000 2.319 48 Q HA 0.304 4.644 4.340 0.000 0.000 0.202 48 Q C 0.846 176.843 176.000 -0.005 0.000 0.896 48 Q CA 0.654 56.495 55.803 0.064 0.000 0.942 48 Q CB 1.252 29.946 28.738 -0.072 0.000 1.083 48 Q HN 0.669 nan 8.270 nan 0.000 0.510 49 G N -0.051 108.823 108.800 0.124 0.000 2.240 49 G HA2 -0.061 3.899 3.960 0.000 0.000 0.199 49 G HA3 -0.061 3.899 3.960 0.000 0.000 0.199 49 G C -1.430 173.595 174.900 0.209 0.000 1.342 49 G CA -0.595 44.551 45.100 0.077 0.000 1.145 49 G HN -0.023 nan 8.290 nan 0.000 0.477 50 V N 1.103 121.106 119.914 0.148 0.000 2.427 50 V HA 0.662 4.782 4.120 0.000 0.000 0.286 50 V C -0.003 176.263 176.094 0.288 0.000 1.034 50 V CA -0.483 61.918 62.300 0.170 0.000 0.893 50 V CB 1.297 33.161 31.823 0.070 0.000 0.982 50 V HN 0.997 nan 8.190 nan 0.000 0.452 51 L N 4.539 125.885 121.223 0.205 0.000 2.282 51 L HA 0.698 5.038 4.340 0.000 0.000 0.288 51 L C 0.049 176.950 176.870 0.051 0.000 1.033 51 L CA 0.452 55.373 54.840 0.135 0.000 0.807 51 L CB 1.697 43.684 42.059 -0.120 0.000 1.209 51 L HN 0.659 nan 8.230 nan 0.000 0.423 52 S N 5.963 121.684 115.700 0.035 0.000 2.437 52 S HA 0.704 5.174 4.470 0.000 0.000 0.305 52 S C -0.557 174.042 174.600 -0.002 0.000 1.109 52 S CA -0.596 57.609 58.200 0.009 0.000 1.099 52 S CB 0.329 63.525 63.200 -0.008 0.000 1.004 52 S HN 0.586 nan 8.310 nan 0.000 0.475 53 I N 4.908 125.482 120.570 0.007 0.000 2.382 53 I HA 0.439 4.609 4.170 0.000 0.000 0.286 53 I C -0.157 175.967 176.117 0.010 0.000 1.002 53 I CA -0.483 60.820 61.300 0.005 0.000 1.135 53 I CB 1.634 39.641 38.000 0.012 0.000 1.288 53 I HN 0.486 nan 8.210 nan 0.000 0.448 54 K N 4.217 124.617 120.400 -0.000 0.000 2.259 54 K HA 0.895 5.215 4.320 0.000 0.000 0.249 54 K C -0.007 176.590 176.600 -0.005 0.000 0.942 54 K CA -0.687 55.598 56.287 -0.003 0.000 0.816 54 K CB 2.641 35.136 32.500 -0.008 0.000 1.155 54 K HN 0.802 nan 8.250 nan 0.000 0.428 55 G N 0.898 109.694 108.800 -0.007 0.000 2.512 55 G HA2 0.135 4.096 3.960 0.000 0.000 0.181 55 G HA3 0.135 4.096 3.960 0.000 0.000 0.181 55 G C -1.783 173.109 174.900 -0.014 0.000 1.173 55 G CA -0.628 44.465 45.100 -0.011 0.000 0.988 55 G HN 0.642 nan 8.290 nan 0.000 0.485 56 E N -0.773 119.419 120.200 -0.015 0.000 2.408 56 E HA 0.660 5.010 4.350 0.000 0.000 0.275 56 E C -0.608 175.986 176.600 -0.011 0.000 0.935 56 E CA -0.933 55.457 56.400 -0.016 0.000 0.775 56 E CB 2.103 31.792 29.700 -0.018 0.000 1.277 56 E HN 0.442 nan 8.360 nan 0.000 0.455 57 K N 0.472 120.869 120.400 -0.005 0.000 3.020 57 K HA -0.177 4.143 4.320 0.000 0.000 0.266 57 K C -0.392 176.227 176.600 0.033 0.000 1.067 57 K CA 0.692 56.984 56.287 0.009 0.000 0.780 57 K CB -1.651 30.844 32.500 -0.008 0.000 1.220 57 K HN 0.515 nan 8.250 nan 0.000 0.483 58 L N -0.103 121.162 121.223 0.070 0.000 2.452 58 L HA 0.442 4.782 4.340 0.000 0.000 0.267 58 L C 1.068 178.112 176.870 0.290 0.000 1.188 58 L CA 0.348 55.270 54.840 0.136 0.000 0.821 58 L CB 0.868 43.032 42.059 0.175 0.000 1.102 58 L HN 0.302 nan 8.230 nan 0.000 0.470 59 G N 2.096 110.991 108.800 0.158 0.000 2.742 59 G HA2 0.559 4.519 3.960 0.000 0.000 0.296 59 G HA3 0.559 4.519 3.960 0.000 0.000 0.296 59 G C -1.263 173.483 174.900 -0.256 0.000 1.436 59 G CA -0.650 44.456 45.100 0.011 0.000 0.928 59 G HN 0.413 nan 8.290 nan 0.000 0.520 60 I N 1.546 121.766 120.570 -0.583 0.000 2.337 60 I HA 0.233 4.403 4.170 0.000 0.000 0.291 60 I C 1.363 177.369 176.117 -0.186 0.000 1.046 60 I CA -0.351 60.704 61.300 -0.408 0.000 1.324 60 I CB 1.906 39.586 38.000 -0.534 0.000 1.409 60 I HN 0.660 nan 8.210 nan 0.000 0.494 61 K N 4.442 124.810 120.400 -0.054 0.000 2.262 61 K HA 0.049 4.369 4.320 0.000 0.000 0.200 61 K C 0.005 176.662 176.600 0.095 0.000 1.049 61 K CA 0.666 56.977 56.287 0.041 0.000 0.979 61 K CB 0.408 32.982 32.500 0.122 0.000 0.773 61 K HN 0.684 nan 8.250 nan 0.000 0.474 62 H N -1.258 117.781 119.070 -0.052 0.000 3.094 62 H HA 0.451 5.007 4.556 0.000 0.000 0.346 62 H C -2.329 172.966 175.328 -0.054 0.000 1.238 62 H CA -0.904 55.117 56.048 -0.045 0.000 1.209 62 H CB 1.438 31.183 29.762 -0.028 0.000 1.911 62 H HN -0.011 nan 8.280 nan 0.000 0.540 63 L N 3.769 124.659 121.223 -0.554 0.000 2.543 63 L HA 0.440 4.780 4.340 0.000 0.000 0.265 63 L C -1.927 174.727 176.870 -0.360 0.000 0.945 63 L CA -0.308 54.350 54.840 -0.303 0.000 0.869 63 L CB 2.028 43.973 42.059 -0.189 0.000 1.294 63 L HN 0.769 nan 8.230 nan 0.000 0.405 64 D N 4.506 124.811 120.400 -0.159 0.000 2.364 64 D HA 0.191 4.831 4.640 0.000 0.000 0.251 64 D C 0.550 176.832 176.300 -0.029 0.000 1.282 64 D CA -0.298 53.653 54.000 -0.081 0.000 0.927 64 D CB 1.160 41.980 40.800 0.032 0.000 1.267 64 D HN 0.501 nan 8.370 nan 0.000 0.531 65 L N 3.029 124.228 121.223 -0.039 0.000 2.191 65 L HA -0.058 4.282 4.340 0.000 0.000 0.212 65 L C 2.240 179.105 176.870 -0.009 0.000 1.103 65 L CA 1.496 56.323 54.840 -0.021 0.000 0.769 65 L CB -0.187 41.858 42.059 -0.023 0.000 0.908 65 L HN 0.316 nan 8.230 nan 0.000 0.438 66 K N -1.022 119.374 120.400 -0.007 0.000 2.057 66 K HA -0.099 4.221 4.320 0.000 0.000 0.207 66 K C 1.899 178.502 176.600 0.006 0.000 1.049 66 K CA 1.453 57.740 56.287 -0.000 0.000 0.931 66 K CB -0.273 32.227 32.500 0.001 0.000 0.714 66 K HN 0.337 nan 8.250 nan 0.000 0.440 67 A N 0.121 122.948 122.820 0.012 0.000 2.238 67 A HA 0.223 4.543 4.320 0.000 0.000 0.210 67 A C 1.310 178.902 177.584 0.015 0.000 1.179 67 A CA 0.648 52.696 52.037 0.018 0.000 0.827 67 A CB -0.119 18.901 19.000 0.032 0.000 0.856 67 A HN 0.391 nan 8.150 nan 0.000 0.488 68 G N -0.958 107.848 108.800 0.009 0.000 2.198 68 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 68 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 68 G C 0.031 174.935 174.900 0.007 0.000 1.025 68 G CA 0.455 45.557 45.100 0.004 0.000 0.769 68 G HN 0.529 nan 8.290 nan 0.000 0.507 69 Q N -0.439 119.375 119.800 0.024 0.000 2.271 69 Q HA 0.684 5.024 4.340 0.000 0.000 0.258 69 Q C -0.600 175.434 176.000 0.058 0.000 0.936 69 Q CA -0.527 55.304 55.803 0.048 0.000 0.909 69 Q CB 2.078 30.869 28.738 0.090 0.000 1.253 69 Q HN 0.528 nan 8.270 nan 0.000 0.440 70 V N 3.256 123.197 119.914 0.044 0.000 2.925 70 V HA 0.495 4.615 4.120 0.000 0.000 0.311 70 V C -1.492 174.632 176.094 0.050 0.000 1.104 70 V CA -0.462 61.858 62.300 0.034 0.000 0.954 70 V CB 2.391 34.205 31.823 -0.014 0.000 1.022 70 V HN 0.818 nan 8.190 nan 0.000 0.427 71 E N 3.955 124.196 120.200 0.069 0.000 2.246 71 E HA 0.657 5.007 4.350 0.000 0.000 0.266 71 E C -1.603 175.024 176.600 0.045 0.000 0.880 71 E CA -0.522 55.922 56.400 0.074 0.000 0.762 71 E CB 2.569 32.333 29.700 0.107 0.000 1.180 71 E HN 0.485 nan 8.360 nan 0.000 0.416 72 V N 2.598 122.537 119.914 0.041 0.000 2.864 72 V HA 0.431 4.551 4.120 0.000 0.000 0.314 72 V C -0.483 175.613 176.094 0.003 0.000 1.073 72 V CA -0.660 61.639 62.300 -0.001 0.000 0.956 72 V CB 2.094 33.905 31.823 -0.019 0.000 1.023 72 V HN 0.760 nan 8.190 nan 0.000 0.435 73 E N 2.000 122.158 120.200 -0.070 0.000 2.367 73 E HA 0.878 5.228 4.350 0.000 0.000 0.273 73 E C -0.288 176.181 176.600 -0.218 0.000 0.903 73 E CA -0.535 55.701 56.400 -0.273 0.000 0.764 73 E CB 2.764 32.259 29.700 -0.342 0.000 1.252 73 E HN 1.106 nan 8.360 nan 0.000 0.446 74 G N 0.618 109.237 108.800 -0.301 0.000 2.340 74 G HA2 0.107 4.067 3.960 0.000 0.000 0.282 74 G HA3 0.107 4.067 3.960 0.000 0.000 0.282 74 G C -1.569 173.247 174.900 -0.141 0.000 1.312 74 G CA -1.027 43.974 45.100 -0.166 0.000 0.942 74 G HN 0.433 nan 8.290 nan 0.000 0.495 75 L N 1.149 122.325 121.223 -0.079 0.000 2.270 75 L HA 0.471 4.811 4.340 0.000 0.000 0.286 75 L C 0.108 176.954 176.870 -0.041 0.000 1.059 75 L CA -0.411 54.394 54.840 -0.058 0.000 0.839 75 L CB 0.664 42.699 42.059 -0.040 0.000 1.221 75 L HN 0.303 nan 8.230 nan 0.000 0.431 76 I N 3.058 123.603 120.570 -0.041 0.000 2.352 76 I HA 0.091 4.261 4.170 0.000 0.000 0.290 76 I C 0.572 176.679 176.117 -0.016 0.000 1.036 76 I CA -0.069 61.215 61.300 -0.026 0.000 1.336 76 I CB 1.315 39.299 38.000 -0.027 0.000 1.407 76 I HN 0.564 nan 8.210 nan 0.000 0.497 77 D N 4.739 125.133 120.400 -0.011 0.000 2.323 77 D HA 0.250 4.890 4.640 0.000 0.000 0.218 77 D C 0.431 176.730 176.300 -0.003 0.000 0.973 77 D CA 0.639 54.635 54.000 -0.007 0.000 0.890 77 D CB 0.711 41.508 40.800 -0.006 0.000 1.011 77 D HN 0.594 nan 8.370 nan 0.000 0.499 78 A N -0.037 122.780 122.820 -0.005 0.000 2.594 78 A HA 0.609 4.929 4.320 0.000 0.000 0.295 78 A C -2.043 175.534 177.584 -0.012 0.000 1.071 78 A CA -0.455 51.578 52.037 -0.006 0.000 0.685 78 A CB 1.498 20.494 19.000 -0.007 0.000 1.285 78 A HN 0.005 nan 8.150 nan 0.000 0.405 79 L N 1.108 122.322 121.223 -0.015 0.000 2.439 79 L HA 0.660 5.000 4.340 0.000 0.000 0.270 79 L C -0.996 175.848 176.870 -0.044 0.000 0.972 79 L CA -0.329 54.500 54.840 -0.017 0.000 0.836 79 L CB 1.797 43.856 42.059 -0.001 0.000 1.255 79 L HN 0.532 nan 8.230 nan 0.000 0.404 80 V N 4.247 124.115 119.914 -0.077 0.000 2.638 80 V HA 0.602 4.722 4.120 0.000 0.000 0.306 80 V C -1.560 174.512 176.094 -0.037 0.000 1.052 80 V CA -0.819 61.348 62.300 -0.222 0.000 0.885 80 V CB 2.089 33.655 31.823 -0.428 0.000 0.999 80 V HN 0.615 nan 8.190 nan 0.000 0.424 81 Y N 5.983 126.190 120.300 -0.155 0.000 2.376 81 Y HA 0.631 5.181 4.550 0.000 0.000 0.321 81 Y C -2.933 173.026 175.900 0.098 0.000 1.189 81 Y CA -1.774 56.313 58.100 -0.022 0.000 1.069 81 Y CB 2.179 40.637 38.460 -0.003 0.000 1.292 81 Y HN 0.556 nan 8.280 nan 0.000 0.430 82 P HA 0.230 nan 4.420 nan 0.000 0.280 82 P C 0.517 177.763 177.300 -0.091 0.000 1.244 82 P CA -0.534 62.308 63.100 -0.430 0.000 0.784 82 P CB 1.273 32.701 31.700 -0.453 0.000 0.913 83 L N 3.598 124.797 121.223 -0.039 0.000 2.187 83 L HA -0.197 4.143 4.340 0.000 0.000 0.213 83 L C 1.871 178.728 176.870 -0.021 0.000 1.100 83 L CA 1.898 56.726 54.840 -0.020 0.000 0.765 83 L CB -0.916 41.139 42.059 -0.006 0.000 0.904 83 L HN 0.544 nan 8.230 nan 0.000 0.437 84 E N -2.203 117.907 120.200 -0.150 0.000 2.338 84 E HA -0.230 4.120 4.350 0.000 0.000 0.197 84 E C 1.311 177.796 176.600 -0.192 0.000 1.007 84 E CA 1.568 57.846 56.400 -0.204 0.000 0.849 84 E CB -0.465 29.054 29.700 -0.302 0.000 0.774 84 E HN 0.709 nan 8.360 nan 0.000 0.506 85 H N -0.808 118.301 119.070 0.065 0.000 2.551 85 H HA 0.244 4.800 4.556 0.000 0.000 0.271 85 H C 0.206 175.520 175.328 -0.023 0.000 0.984 85 H CA -0.184 55.874 56.048 0.016 0.000 1.164 85 H CB 0.228 29.975 29.762 -0.024 0.000 1.437 85 H HN 0.203 nan 8.280 nan 0.000 0.550 86 H N 0.000 119.102 119.070 0.053 0.000 0.000 86 H HA 0.000 4.556 4.556 0.000 0.000 0.000 86 H CA 0.000 56.071 56.048 0.038 0.000 0.000 86 H CB 0.000 29.781 29.762 0.032 0.000 0.000 86 H HN 0.000 nan 8.280 nan 0.000 0.000