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_A DATA FIRST_RESID 22 DATA SEQUENCE NRQFLSLTGV SKVQSFDPKE ILLETIQGVL SIKGEKLGIK HLDLKAGQVE DATA SEQUENCE VEGLIDALVY PLEHHHHHH 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 0.000 22 N C 0.000 175.495 175.510 -0.026 0.000 0.000 22 N CA 0.000 53.046 53.050 -0.007 0.000 0.000 22 N CB 0.000 38.481 38.487 -0.011 0.000 0.000 23 R N 1.674 122.151 120.500 -0.038 0.000 2.401 23 R HA 0.357 4.697 4.340 0.000 0.000 0.299 23 R C -0.446 175.777 176.300 -0.129 0.000 1.064 23 R CA 0.450 56.484 56.100 -0.110 0.000 1.000 23 R CB 0.282 30.503 30.300 -0.132 0.000 0.973 23 R HN 0.570 nan 8.270 nan 0.000 0.438 24 Q N 3.053 122.738 119.800 -0.193 0.000 2.301 24 Q HA 0.370 4.710 4.340 0.000 0.000 0.267 24 Q C -1.267 174.548 176.000 -0.308 0.000 1.035 24 Q CA -0.701 55.028 55.803 -0.124 0.000 0.856 24 Q CB 2.023 30.734 28.738 -0.045 0.000 1.337 24 Q HN 0.481 nan 8.270 nan 0.000 0.450 25 F N 1.539 121.487 119.950 -0.004 0.000 2.467 25 F HA 0.503 5.030 4.527 0.000 0.000 0.336 25 F C -0.513 175.281 175.800 -0.010 0.000 1.123 25 F CA -0.736 57.260 58.000 -0.007 0.000 0.964 25 F CB 1.233 40.226 39.000 -0.011 0.000 1.136 25 F HN 0.260 nan 8.300 nan 0.000 0.447 26 L N 3.939 125.237 121.223 0.124 0.000 2.381 26 L HA 0.737 5.078 4.340 0.000 0.000 0.274 26 L C -0.776 176.130 176.870 0.060 0.000 0.988 26 L CA -0.259 54.621 54.840 0.067 0.000 0.824 26 L CB 1.530 43.600 42.059 0.020 0.000 1.263 26 L HN 0.689 nan 8.230 nan 0.000 0.410 27 S N 5.847 121.571 115.700 0.040 0.000 2.542 27 S HA 0.782 5.252 4.470 0.000 0.000 0.293 27 S C -1.204 173.395 174.600 -0.003 0.000 1.089 27 S CA -0.751 57.463 58.200 0.023 0.000 0.961 27 S CB 2.068 65.279 63.200 0.018 0.000 1.062 27 S HN 0.722 nan 8.310 nan 0.000 0.483 28 L N 2.384 123.600 121.223 -0.012 0.000 2.434 28 L HA 0.667 5.007 4.340 0.000 0.000 0.260 28 L C -0.224 176.632 176.870 -0.024 0.000 0.983 28 L CA -0.467 54.352 54.840 -0.033 0.000 0.820 28 L CB 2.523 44.541 42.059 -0.069 0.000 1.361 28 L HN 1.144 nan 8.230 nan 0.000 0.410 29 T N -1.761 112.778 114.554 -0.026 0.000 2.922 29 T HA 0.620 4.970 4.350 0.000 0.000 0.281 29 T C 0.783 175.470 174.700 -0.021 0.000 1.005 29 T CA 0.104 62.196 62.100 -0.014 0.000 0.982 29 T CB 1.658 70.522 68.868 -0.006 0.000 1.158 29 T HN 1.111 nan 8.240 nan 0.000 0.566 30 G N -0.486 108.308 108.800 -0.009 0.000 2.160 30 G HA2 -0.179 3.781 3.960 0.000 0.000 0.251 30 G HA3 -0.179 3.781 3.960 0.000 0.000 0.251 30 G C -0.030 174.863 174.900 -0.011 0.000 1.008 30 G CA 0.047 45.144 45.100 -0.005 0.000 0.724 30 G HN 1.048 nan 8.290 nan 0.000 0.514 31 V N 1.288 121.192 119.914 -0.017 0.000 2.407 31 V HA 0.538 4.658 4.120 0.000 0.000 0.278 31 V C 1.408 177.495 176.094 -0.011 0.000 1.037 31 V CA 0.578 62.864 62.300 -0.023 0.000 0.900 31 V CB 1.551 33.354 31.823 -0.032 0.000 0.983 31 V HN 0.769 nan 8.190 nan 0.000 0.459 32 S N 3.344 119.041 115.700 -0.006 0.000 2.502 32 S HA 0.307 4.777 4.470 0.000 0.000 0.215 32 S C 0.383 174.979 174.600 -0.007 0.000 1.009 32 S CA -0.119 58.081 58.200 -0.001 0.000 0.908 32 S CB 0.305 63.512 63.200 0.011 0.000 0.801 32 S HN 0.657 nan 8.310 nan 0.000 0.505 33 K N 0.347 120.739 120.400 -0.013 0.000 2.589 33 K HA 0.428 4.748 4.320 0.000 0.000 0.265 33 K C -2.156 174.428 176.600 -0.027 0.000 0.935 33 K CA -0.557 55.719 56.287 -0.018 0.000 0.850 33 K CB 2.224 34.719 32.500 -0.008 0.000 1.372 33 K HN 0.013 nan 8.250 nan 0.000 0.420 34 V N 4.605 124.501 119.914 -0.029 0.000 2.364 34 V HA 0.115 4.235 4.120 0.000 0.000 0.272 34 V C 1.205 177.279 176.094 -0.033 0.000 1.036 34 V CA -0.066 62.217 62.300 -0.028 0.000 0.880 34 V CB 1.194 33.001 31.823 -0.026 0.000 0.991 34 V HN 0.858 nan 8.190 nan 0.000 0.460 35 Q N 3.217 122.990 119.800 -0.045 0.000 2.137 35 Q HA 0.013 4.353 4.340 0.000 0.000 0.198 35 Q C 0.638 176.573 176.000 -0.107 0.000 0.960 35 Q CA 1.166 56.934 55.803 -0.059 0.000 0.847 35 Q CB 0.502 29.195 28.738 -0.076 0.000 0.915 35 Q HN 0.933 nan 8.270 nan 0.000 0.448 36 S N -1.769 113.874 115.700 -0.094 0.000 2.565 36 S HA 0.501 4.972 4.470 0.000 0.000 0.274 36 S C -1.435 173.165 174.600 0.000 0.000 1.144 36 S CA -1.034 57.080 58.200 -0.144 0.000 0.849 36 S CB 1.164 64.164 63.200 -0.334 0.000 1.103 36 S HN 0.223 nan 8.310 nan 0.000 0.455 37 F N 1.339 121.214 119.950 -0.126 0.000 2.581 37 F HA 0.802 5.329 4.527 0.000 0.000 0.311 37 F C -1.472 174.286 175.800 -0.069 0.000 1.113 37 F CA -0.258 57.691 58.000 -0.084 0.000 0.935 37 F CB 2.001 40.959 39.000 -0.071 0.000 1.232 37 F HN 0.999 nan 8.300 nan 0.000 0.445 38 D N 5.230 124.788 120.400 -1.403 0.000 2.655 38 D HA 0.449 5.089 4.640 0.000 0.000 0.229 38 D C -2.536 173.061 176.300 -1.171 0.000 1.229 38 D CA -1.848 51.515 54.000 -1.061 0.000 0.807 38 D CB 3.047 43.578 40.800 -0.449 0.000 1.514 38 D HN 0.174 nan 8.370 nan 0.000 0.444 39 P HA -0.038 nan 4.420 nan 0.000 0.226 39 P C 0.178 177.354 177.300 -0.207 0.000 1.146 39 P CA 1.088 64.005 63.100 -0.304 0.000 0.773 39 P CB 0.216 31.847 31.700 -0.114 0.000 0.772 40 K N -1.382 118.878 120.400 -0.233 0.000 2.355 40 K HA 0.168 4.488 4.320 0.000 0.000 0.198 40 K C 0.408 176.926 176.600 -0.136 0.000 1.039 40 K CA 0.088 56.289 56.287 -0.143 0.000 1.075 40 K CB 0.987 33.420 32.500 -0.110 0.000 0.870 40 K HN 0.114 nan 8.250 nan 0.000 0.540 41 E N 1.156 121.240 120.200 -0.192 0.000 2.388 41 E HA 0.262 4.612 4.350 0.000 0.000 0.289 41 E C -1.649 174.867 176.600 -0.140 0.000 0.944 41 E CA -0.400 55.920 56.400 -0.134 0.000 0.792 41 E CB 1.442 31.078 29.700 -0.107 0.000 1.239 41 E HN -0.012 nan 8.360 nan 0.000 0.412 42 I N 5.032 125.576 120.570 -0.043 0.000 2.466 42 I HA 0.380 4.550 4.170 0.000 0.000 0.289 42 I C -0.664 175.454 176.117 0.001 0.000 1.026 42 I CA -0.888 60.431 61.300 0.033 0.000 1.078 42 I CB 1.578 39.659 38.000 0.134 0.000 1.249 42 I HN 0.378 nan 8.210 nan 0.000 0.429 43 L N 7.141 128.358 121.223 -0.010 0.000 2.305 43 L HA 0.606 4.946 4.340 0.000 0.000 0.284 43 L C -0.838 176.006 176.870 -0.044 0.000 1.013 43 L CA -0.543 54.272 54.840 -0.041 0.000 0.819 43 L CB 1.560 43.580 42.059 -0.065 0.000 1.227 43 L HN 0.400 nan 8.230 nan 0.000 0.417 44 L N 3.175 124.367 121.223 -0.051 0.000 2.365 44 L HA 0.484 4.824 4.340 0.000 0.000 0.273 44 L C -0.246 176.591 176.870 -0.055 0.000 1.000 44 L CA -0.665 54.145 54.840 -0.051 0.000 0.819 44 L CB 2.282 44.310 42.059 -0.053 0.000 1.284 44 L HN 0.553 nan 8.230 nan 0.000 0.418 45 E N 1.687 121.860 120.200 -0.044 0.000 2.200 45 E HA 0.411 4.761 4.350 0.000 0.000 0.283 45 E C -0.428 176.176 176.600 0.006 0.000 1.015 45 E CA -0.139 56.249 56.400 -0.019 0.000 0.819 45 E CB 2.231 31.922 29.700 -0.015 0.000 1.081 45 E HN 0.550 nan 8.360 nan 0.000 0.397 46 T N 1.559 116.146 114.554 0.054 0.000 2.591 46 T HA 0.243 4.593 4.350 0.000 0.000 0.274 46 T C 1.387 176.164 174.700 0.128 0.000 0.945 46 T CA -0.709 61.423 62.100 0.052 0.000 1.087 46 T CB 0.525 69.363 68.868 -0.050 0.000 1.416 46 T HN 0.333 nan 8.240 nan 0.000 0.514 47 I N 1.151 121.802 120.570 0.135 0.000 2.113 47 I HA -0.178 3.992 4.170 0.000 0.000 0.242 47 I C 1.973 178.181 176.117 0.153 0.000 1.064 47 I CA 1.811 63.195 61.300 0.139 0.000 1.320 47 I CB -1.075 37.003 38.000 0.131 0.000 1.028 47 I HN 0.636 nan 8.210 nan 0.000 0.406 48 Q N 0.607 120.543 119.800 0.227 0.000 2.280 48 Q HA 0.324 4.664 4.340 0.000 0.000 0.201 48 Q C 0.954 176.966 176.000 0.020 0.000 0.890 48 Q CA 0.613 56.450 55.803 0.056 0.000 0.947 48 Q CB 1.216 29.884 28.738 -0.117 0.000 1.081 48 Q HN 0.688 nan 8.270 nan 0.000 0.502 49 G N -0.127 108.766 108.800 0.155 0.000 2.247 49 G HA2 -0.085 3.876 3.960 0.000 0.000 0.229 49 G HA3 -0.085 3.876 3.960 0.000 0.000 0.229 49 G C -1.421 173.602 174.900 0.205 0.000 1.345 49 G CA -0.661 44.529 45.100 0.149 0.000 1.100 49 G HN -0.022 nan 8.290 nan 0.000 0.473 50 V N 1.035 121.018 119.914 0.114 0.000 2.472 50 V HA 0.648 4.768 4.120 0.000 0.000 0.290 50 V C 0.025 176.256 176.094 0.228 0.000 1.037 50 V CA -0.458 61.857 62.300 0.025 0.000 0.908 50 V CB 1.314 32.905 31.823 -0.387 0.000 0.985 50 V HN 0.986 nan 8.190 nan 0.000 0.454 51 L N 4.839 126.151 121.223 0.148 0.000 2.282 51 L HA 0.657 4.997 4.340 0.000 0.000 0.288 51 L C 0.078 176.963 176.870 0.024 0.000 1.033 51 L CA 0.510 55.414 54.840 0.107 0.000 0.807 51 L CB 1.635 43.598 42.059 -0.160 0.000 1.209 51 L HN 0.647 nan 8.230 nan 0.000 0.423 52 S N 6.038 121.763 115.700 0.041 0.000 2.437 52 S HA 0.701 5.171 4.470 0.000 0.000 0.305 52 S C -0.520 174.078 174.600 -0.003 0.000 1.109 52 S CA -0.607 57.596 58.200 0.004 0.000 1.099 52 S CB 0.287 63.487 63.200 0.000 0.000 1.004 52 S HN 0.580 nan 8.310 nan 0.000 0.475 53 I N 4.838 125.400 120.570 -0.013 0.000 2.382 53 I HA 0.444 4.614 4.170 0.000 0.000 0.286 53 I C -0.160 175.941 176.117 -0.025 0.000 1.002 53 I CA -0.525 60.766 61.300 -0.014 0.000 1.135 53 I CB 1.680 39.676 38.000 -0.006 0.000 1.288 53 I HN 0.484 nan 8.210 nan 0.000 0.448 54 K N 4.059 124.441 120.400 -0.030 0.000 2.259 54 K HA 0.899 5.219 4.320 0.000 0.000 0.249 54 K C 0.019 176.596 176.600 -0.039 0.000 0.942 54 K CA -0.659 55.602 56.287 -0.043 0.000 0.816 54 K CB 2.643 35.115 32.500 -0.047 0.000 1.155 54 K HN 0.808 nan 8.250 nan 0.000 0.428 55 G N 0.797 109.569 108.800 -0.047 0.000 2.512 55 G HA2 0.111 4.071 3.960 0.000 0.000 0.181 55 G HA3 0.111 4.071 3.960 0.000 0.000 0.181 55 G C -1.776 173.095 174.900 -0.048 0.000 1.173 55 G CA -0.592 44.483 45.100 -0.042 0.000 0.988 55 G HN 0.640 nan 8.290 nan 0.000 0.485 56 E N -0.436 119.737 120.200 -0.044 0.000 2.413 56 E HA 0.570 4.920 4.350 0.000 0.000 0.277 56 E C -0.772 175.806 176.600 -0.037 0.000 0.958 56 E CA -0.803 55.570 56.400 -0.045 0.000 0.779 56 E CB 1.731 31.408 29.700 -0.038 0.000 1.278 56 E HN 0.572 nan 8.360 nan 0.000 0.456 57 K N 1.217 121.600 120.400 -0.029 0.000 3.077 57 K HA -0.186 4.134 4.320 0.000 0.000 0.264 57 K C -0.293 176.310 176.600 0.006 0.000 1.008 57 K CA 0.555 56.836 56.287 -0.010 0.000 0.740 57 K CB -1.633 30.855 32.500 -0.019 0.000 1.273 57 K HN 0.484 nan 8.250 nan 0.000 0.477 58 L N 0.197 121.437 121.223 0.029 0.000 2.418 58 L HA 0.475 4.815 4.340 0.000 0.000 0.265 58 L C 1.010 178.038 176.870 0.263 0.000 1.143 58 L CA -0.076 54.818 54.840 0.090 0.000 0.809 58 L CB 1.234 43.346 42.059 0.088 0.000 1.124 58 L HN 0.295 nan 8.230 nan 0.000 0.456 59 G N 2.318 111.229 108.800 0.184 0.000 2.733 59 G HA2 0.574 4.534 3.960 0.000 0.000 0.297 59 G HA3 0.574 4.534 3.960 0.000 0.000 0.297 59 G C -1.218 173.619 174.900 -0.105 0.000 1.422 59 G CA -0.584 44.559 45.100 0.071 0.000 0.942 59 G HN 0.405 nan 8.290 nan 0.000 0.510 60 I N 2.216 122.549 120.570 -0.396 0.000 2.325 60 I HA 0.227 4.397 4.170 0.000 0.000 0.291 60 I C 0.773 176.790 176.117 -0.167 0.000 1.019 60 I CA -0.722 60.414 61.300 -0.272 0.000 1.302 60 I CB 1.797 39.561 38.000 -0.394 0.000 1.401 60 I HN 0.362 nan 8.210 nan 0.000 0.485 61 K N 3.693 124.069 120.400 -0.040 0.000 2.334 61 K HA 0.140 4.460 4.320 0.000 0.000 0.195 61 K C 0.036 176.688 176.600 0.087 0.000 1.045 61 K CA 0.487 56.792 56.287 0.029 0.000 1.004 61 K CB 0.204 32.766 32.500 0.103 0.000 0.837 61 K HN 0.583 nan 8.250 nan 0.000 0.510 62 H N -1.062 117.980 119.070 -0.047 0.000 3.086 62 H HA 0.457 5.013 4.556 0.000 0.000 0.353 62 H C -2.116 173.182 175.328 -0.049 0.000 1.134 62 H CA -0.807 55.216 56.048 -0.041 0.000 1.248 62 H CB 1.294 31.044 29.762 -0.021 0.000 1.878 62 H HN -0.101 nan 8.280 nan 0.000 0.527 63 L N 4.431 125.398 121.223 -0.427 0.000 2.541 63 L HA 0.399 4.739 4.340 0.000 0.000 0.266 63 L C -1.837 174.849 176.870 -0.307 0.000 0.966 63 L CA -0.321 54.375 54.840 -0.241 0.000 0.871 63 L CB 1.711 43.673 42.059 -0.161 0.000 1.232 63 L HN 0.735 nan 8.230 nan 0.000 0.408 64 D N 4.593 124.902 120.400 -0.152 0.000 2.420 64 D HA 0.219 4.859 4.640 0.000 0.000 0.255 64 D C 0.559 176.843 176.300 -0.028 0.000 1.185 64 D CA -0.385 53.563 54.000 -0.087 0.000 0.904 64 D CB 1.366 42.185 40.800 0.031 0.000 1.102 64 D HN 0.429 nan 8.370 nan 0.000 0.534 65 L N 3.439 124.639 121.223 -0.039 0.000 2.275 65 L HA -0.012 4.328 4.340 0.000 0.000 0.215 65 L C 2.141 179.006 176.870 -0.008 0.000 1.119 65 L CA 1.295 56.122 54.840 -0.021 0.000 0.790 65 L CB -0.389 41.655 42.059 -0.026 0.000 0.919 65 L HN 0.386 nan 8.230 nan 0.000 0.443 66 K N -0.758 119.638 120.400 -0.006 0.000 2.057 66 K HA -0.013 4.308 4.320 0.000 0.000 0.206 66 K C 1.947 178.552 176.600 0.008 0.000 1.050 66 K CA 1.332 57.620 56.287 0.001 0.000 0.935 66 K CB -0.200 32.302 32.500 0.002 0.000 0.715 66 K HN 0.269 nan 8.250 nan 0.000 0.439 67 A N 0.510 123.339 122.820 0.016 0.000 2.178 67 A HA 0.213 4.533 4.320 0.000 0.000 0.211 67 A C 1.458 179.053 177.584 0.018 0.000 1.157 67 A CA 0.712 52.761 52.037 0.022 0.000 0.780 67 A CB -0.233 18.790 19.000 0.039 0.000 0.828 67 A HN 0.399 nan 8.150 nan 0.000 0.476 68 G N -0.821 107.987 108.800 0.013 0.000 2.198 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 68 G C 0.069 174.976 174.900 0.011 0.000 1.025 68 G CA 0.667 45.771 45.100 0.007 0.000 0.769 68 G HN 0.857 nan 8.290 nan 0.000 0.507 69 Q N -0.355 119.465 119.800 0.032 0.000 2.271 69 Q HA 0.734 5.074 4.340 0.000 0.000 0.258 69 Q C -0.453 175.594 176.000 0.078 0.000 0.936 69 Q CA -0.665 55.172 55.803 0.056 0.000 0.909 69 Q CB 2.036 30.826 28.738 0.088 0.000 1.253 69 Q HN 0.696 nan 8.270 nan 0.000 0.440 70 V N 3.578 123.525 119.914 0.056 0.000 2.876 70 V HA 0.587 4.707 4.120 0.000 0.000 0.312 70 V C -1.525 174.608 176.094 0.065 0.000 1.085 70 V CA -0.464 61.868 62.300 0.053 0.000 0.945 70 V CB 2.348 34.172 31.823 0.002 0.000 1.017 70 V HN 0.984 nan 8.190 nan 0.000 0.428 71 E N 3.626 123.878 120.200 0.086 0.000 2.246 71 E HA 0.648 4.998 4.350 0.000 0.000 0.266 71 E C -1.627 175.013 176.600 0.066 0.000 0.880 71 E CA -0.473 55.979 56.400 0.087 0.000 0.762 71 E CB 2.502 32.270 29.700 0.114 0.000 1.180 71 E HN 0.489 nan 8.360 nan 0.000 0.416 72 V N 2.569 122.516 119.914 0.056 0.000 2.769 72 V HA 0.460 4.580 4.120 0.000 0.000 0.312 72 V C -0.628 175.455 176.094 -0.018 0.000 1.061 72 V CA -0.662 61.649 62.300 0.018 0.000 0.931 72 V CB 2.114 33.945 31.823 0.012 0.000 1.010 72 V HN 0.789 nan 8.190 nan 0.000 0.433 73 E N 2.129 122.269 120.200 -0.100 0.000 2.356 73 E HA 0.878 5.228 4.350 0.000 0.000 0.275 73 E C -0.352 176.102 176.600 -0.243 0.000 0.904 73 E CA -0.341 55.857 56.400 -0.337 0.000 0.757 73 E CB 2.514 31.867 29.700 -0.578 0.000 1.232 73 E HN 1.093 nan 8.360 nan 0.000 0.442 74 G N 0.701 109.322 108.800 -0.298 0.000 2.339 74 G HA2 0.240 4.200 3.960 0.000 0.000 0.275 74 G HA3 0.240 4.200 3.960 0.000 0.000 0.275 74 G C -1.896 172.922 174.900 -0.137 0.000 1.323 74 G CA -1.000 43.998 45.100 -0.170 0.000 0.927 74 G HN 0.361 nan 8.290 nan 0.000 0.486 75 L N 1.213 122.386 121.223 -0.084 0.000 2.259 75 L HA 0.562 4.902 4.340 0.000 0.000 0.288 75 L C 0.417 177.258 176.870 -0.049 0.000 1.051 75 L CA -0.308 54.495 54.840 -0.062 0.000 0.824 75 L CB 0.690 42.722 42.059 -0.046 0.000 1.206 75 L HN 0.406 nan 8.230 nan 0.000 0.429 76 I N 3.219 123.762 120.570 -0.045 0.000 2.325 76 I HA 0.187 4.357 4.170 0.000 0.000 0.291 76 I C 0.510 176.612 176.117 -0.025 0.000 1.019 76 I CA -0.169 61.111 61.300 -0.034 0.000 1.302 76 I CB 1.177 39.159 38.000 -0.030 0.000 1.401 76 I HN 0.505 nan 8.210 nan 0.000 0.485 77 D N 4.547 124.932 120.400 -0.025 0.000 2.324 77 D HA 0.281 4.921 4.640 0.000 0.000 0.212 77 D C 0.375 176.666 176.300 -0.016 0.000 0.984 77 D CA 0.607 54.595 54.000 -0.021 0.000 0.885 77 D CB 0.750 41.535 40.800 -0.024 0.000 0.996 77 D HN 0.607 nan 8.370 nan 0.000 0.505 78 A N -0.100 122.710 122.820 -0.017 0.000 2.604 78 A HA 0.682 5.003 4.320 0.000 0.000 0.295 78 A C -1.883 175.697 177.584 -0.006 0.000 1.067 78 A CA -0.576 51.454 52.037 -0.011 0.000 0.683 78 A CB 1.019 20.009 19.000 -0.016 0.000 1.281 78 A HN 0.031 nan 8.150 nan 0.000 0.407 79 L N 1.236 122.463 121.223 0.006 0.000 2.439 79 L HA 0.662 5.002 4.340 0.000 0.000 0.270 79 L C -1.214 175.681 176.870 0.042 0.000 0.972 79 L CA -0.863 53.989 54.840 0.019 0.000 0.836 79 L CB 2.145 44.214 42.059 0.018 0.000 1.255 79 L HN 0.461 nan 8.230 nan 0.000 0.404 80 V N 3.099 123.049 119.914 0.060 0.000 2.531 80 V HA 0.521 4.641 4.120 0.000 0.000 0.301 80 V C -1.549 174.649 176.094 0.173 0.000 1.034 80 V CA -0.683 61.668 62.300 0.085 0.000 0.865 80 V CB 2.075 33.925 31.823 0.045 0.000 0.995 80 V HN 0.573 nan 8.190 nan 0.000 0.424 81 Y N 6.245 126.552 120.300 0.011 0.000 2.348 81 Y HA 0.706 5.256 4.550 0.000 0.000 0.321 81 Y C -2.765 173.150 175.900 0.026 0.000 1.163 81 Y CA -2.063 56.047 58.100 0.016 0.000 1.070 81 Y CB 2.012 40.477 38.460 0.009 0.000 1.250 81 Y HN 0.596 nan 8.280 nan 0.000 0.425 82 P HA 0.333 nan 4.420 nan 0.000 0.280 82 P C -1.036 176.254 177.300 -0.017 0.000 1.244 82 P CA -0.543 62.364 63.100 -0.321 0.000 0.784 82 P CB 0.974 32.469 31.700 -0.342 0.000 0.913 83 L N 2.331 123.611 121.223 0.095 0.000 2.467 83 L HA 0.121 4.461 4.340 0.000 0.000 0.270 83 L C 0.213 177.166 176.870 0.138 0.000 1.205 83 L CA 0.008 54.921 54.840 0.122 0.000 0.828 83 L CB 0.021 42.161 42.059 0.136 0.000 1.101 83 L HN 0.346 nan 8.230 nan 0.000 0.479 84 E N 2.431 122.664 120.200 0.055 0.000 2.384 84 E HA -0.009 4.341 4.350 0.000 0.000 0.266 84 E C 0.908 177.374 176.600 -0.223 0.000 1.012 84 E CA 0.405 56.734 56.400 -0.119 0.000 0.901 84 E CB 0.313 29.791 29.700 -0.371 0.000 0.967 84 E HN 0.557 nan 8.360 nan 0.000 0.435 85 H N 4.375 123.255 119.070 -0.317 0.000 2.353 85 H HA -0.206 4.350 4.556 0.000 0.000 0.298 85 H C 1.529 176.672 175.328 -0.308 0.000 1.103 85 H CA 2.166 57.899 56.048 -0.525 0.000 1.293 85 H CB 0.267 29.876 29.762 -0.256 0.000 1.372 85 H HN 0.755 nan 8.280 nan 0.000 0.501 86 H N -1.621 117.397 119.070 -0.088 0.000 2.545 86 H HA -0.073 4.483 4.556 0.000 0.000 0.282 86 H C 0.840 176.091 175.328 -0.128 0.000 1.020 86 H CA 1.018 57.016 56.048 -0.084 0.000 1.243 86 H CB -0.826 28.829 29.762 -0.178 0.000 1.377 86 H HN 0.580 nan 8.280 nan 0.000 0.581 87 H N -0.141 118.831 119.070 -0.163 0.000 2.551 87 H HA 0.174 4.731 4.556 0.000 0.000 0.271 87 H C 0.208 175.530 175.328 -0.010 0.000 0.984 87 H CA -0.251 55.770 56.048 -0.045 0.000 1.164 87 H CB 0.307 30.021 29.762 -0.081 0.000 1.437 87 H HN 0.478 nan 8.280 nan 0.000 0.550 88 H N 0.128 119.051 119.070 -0.245 0.000 2.745 88 H HA -0.036 4.520 4.556 0.000 0.000 0.373 88 H C 0.194 175.238 175.328 -0.474 0.000 1.226 88 H CA -0.243 55.559 56.048 -0.410 0.000 1.435 88 H CB 0.827 30.175 29.762 -0.690 0.000 1.461 88 H HN 0.343 nan 8.280 nan 0.000 0.616 89 H N 2.708 121.632 119.070 -0.243 0.000 2.846 89 H HA 0.062 4.618 4.556 0.000 0.000 0.278 89 H C -0.193 175.013 175.328 -0.204 0.000 1.117 89 H CA -0.410 55.544 56.048 -0.158 0.000 1.406 89 H CB -0.208 29.508 29.762 -0.076 0.000 1.445 89 H HN 0.596 nan 8.280 nan 0.000 0.469 90 H N 0.000 118.994 119.070 -0.126 0.000 2.539 90 H HA 0.000 4.556 4.556 0.000 0.000 0.296 90 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 90 H CB 0.000 29.720 29.762 -0.071 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496