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 3i4o_1_B DATA FIRST_RESID 7 DATA SEQUENCE AIEVEGRVVE PLPNAMFRIE LENGHKVLAH ISGKMRQHYI RILPEDRVVV DATA SEQUENCE ELSPYDLSRG RIVYRYK 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.586 177.584 0.003 0.000 1.274 7 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 7 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 8 I N 0.961 121.529 120.570 -0.003 0.000 3.265 8 I HA 0.228 4.397 4.170 -0.001 0.000 0.282 8 I C 0.841 176.956 176.117 -0.003 0.000 1.207 8 I CA 0.938 62.235 61.300 -0.004 0.000 1.449 8 I CB -0.407 37.584 38.000 -0.015 0.000 1.121 8 I HN 0.558 nan 8.210 nan 0.000 0.442 9 E N 2.682 122.880 120.200 -0.004 0.000 2.113 9 E HA 0.489 4.838 4.350 -0.001 0.000 0.273 9 E C -1.022 175.581 176.600 0.006 0.000 0.924 9 E CA -0.263 56.135 56.400 -0.002 0.000 0.764 9 E CB 1.585 31.278 29.700 -0.011 0.000 1.104 9 E HN 0.042 nan 8.360 nan 0.000 0.406 10 V N 0.805 120.729 119.914 0.016 0.000 3.078 10 V HA 0.582 4.702 4.120 -0.001 0.000 0.311 10 V C -0.538 175.582 176.094 0.043 0.000 1.138 10 V CA -1.066 61.247 62.300 0.022 0.000 1.007 10 V CB 1.753 33.587 31.823 0.019 0.000 1.045 10 V HN 0.772 nan 8.190 nan 0.000 0.432 11 E N 0.725 120.953 120.200 0.047 0.000 2.248 11 E HA 0.783 5.132 4.350 -0.001 0.000 0.272 11 E C -0.102 176.525 176.600 0.046 0.000 1.008 11 E CA -0.012 56.432 56.400 0.073 0.000 0.856 11 E CB 1.856 31.596 29.700 0.066 0.000 1.120 11 E HN 1.342 nan 8.360 nan 0.000 0.397 12 G N 1.966 110.799 108.800 0.055 0.000 2.550 12 G HA2 0.293 4.252 3.960 -0.001 0.000 0.293 12 G HA3 0.293 4.252 3.960 -0.001 0.000 0.293 12 G C -1.664 173.253 174.900 0.029 0.000 1.402 12 G CA -0.927 44.193 45.100 0.033 0.000 0.784 12 G HN 0.512 nan 8.290 nan 0.000 0.482 13 R N 0.196 120.708 120.500 0.020 0.000 2.445 13 R HA 0.593 4.933 4.340 -0.001 0.000 0.308 13 R C -0.596 175.720 176.300 0.025 0.000 0.961 13 R CA -0.509 55.599 56.100 0.013 0.000 0.862 13 R CB 1.681 31.984 30.300 0.005 0.000 1.144 13 R HN 0.316 nan 8.270 nan 0.000 0.447 14 V N 5.693 125.616 119.914 0.016 0.000 2.529 14 V HA -0.015 4.105 4.120 -0.001 0.000 0.292 14 V C 1.160 177.290 176.094 0.061 0.000 1.028 14 V CA 0.064 62.388 62.300 0.040 0.000 1.074 14 V CB 1.278 33.098 31.823 -0.006 0.000 0.958 14 V HN 0.736 nan 8.190 nan 0.000 0.481 15 V N 3.872 123.838 119.914 0.086 0.000 2.436 15 V HA 0.132 4.252 4.120 -0.001 0.000 0.240 15 V C 0.660 176.808 176.094 0.091 0.000 1.040 15 V CA 1.264 63.608 62.300 0.074 0.000 1.052 15 V CB -0.110 31.751 31.823 0.064 0.000 0.707 15 V HN 1.071 nan 8.190 nan 0.000 0.469 16 E N 0.506 120.781 120.200 0.125 0.000 2.390 16 E HA 0.376 4.726 4.350 -0.001 0.000 0.280 16 E C -3.236 173.456 176.600 0.152 0.000 0.992 16 E CA -1.909 54.564 56.400 0.122 0.000 0.790 16 E CB 2.386 32.124 29.700 0.064 0.000 1.248 16 E HN 0.078 nan 8.360 nan 0.000 0.447 17 P HA 0.320 nan 4.420 nan 0.000 0.282 17 P C -0.624 176.571 177.300 -0.175 0.000 1.249 17 P CA -0.407 62.616 63.100 -0.128 0.000 0.806 17 P CB 1.170 32.835 31.700 -0.058 0.000 0.984 18 L N 2.450 123.481 121.223 -0.319 0.000 2.256 18 L HA 0.595 4.934 4.340 -0.001 0.000 0.261 18 L C -2.252 174.494 176.870 -0.208 0.000 1.022 18 L CA -2.782 51.943 54.840 -0.191 0.000 0.828 18 L CB 1.700 43.676 42.059 -0.138 0.000 1.374 18 L HN 0.171 nan 8.230 nan 0.000 0.436 19 P HA 0.128 nan 4.420 nan 0.000 0.274 19 P C -0.585 176.649 177.300 -0.109 0.000 1.260 19 P CA -0.194 62.843 63.100 -0.105 0.000 0.793 19 P CB 0.246 31.907 31.700 -0.064 0.000 1.048 20 N N -0.632 118.020 118.700 -0.080 0.000 2.735 20 N HA -0.258 4.482 4.740 -0.001 0.000 0.248 20 N C 0.157 175.623 175.510 -0.073 0.000 1.083 20 N CA 1.174 54.185 53.050 -0.065 0.000 0.703 20 N CB -1.667 36.789 38.487 -0.052 0.000 1.005 20 N HN 0.714 nan 8.380 nan 0.000 0.550 21 A N -2.005 120.748 122.820 -0.111 0.000 2.860 21 A HA -0.282 4.037 4.320 -0.001 0.000 0.267 21 A C 0.592 178.097 177.584 -0.131 0.000 1.421 21 A CA 1.770 53.749 52.037 -0.096 0.000 0.831 21 A CB -1.643 17.378 19.000 0.034 0.000 1.041 21 A HN 0.482 nan 8.150 nan 0.000 0.623 22 M N -1.576 117.864 119.600 -0.266 0.000 2.528 22 M HA 0.778 5.257 4.480 -0.001 0.000 0.318 22 M C -0.429 175.547 176.300 -0.541 0.000 1.195 22 M CA -0.232 54.962 55.300 -0.178 0.000 1.000 22 M CB 1.160 33.734 32.600 -0.044 0.000 1.615 22 M HN 0.295 nan 8.290 nan 0.000 0.469 23 F N 0.034 120.017 119.950 0.055 0.000 2.556 23 F HA 0.499 5.025 4.527 -0.001 0.000 0.314 23 F C 0.008 175.829 175.800 0.035 0.000 1.106 23 F CA -0.848 57.175 58.000 0.039 0.000 0.911 23 F CB 1.617 40.637 39.000 0.033 0.000 1.190 23 F HN 0.456 nan 8.300 nan 0.000 0.448 24 R N 3.362 123.966 120.500 0.174 0.000 2.298 24 R HA 0.682 5.021 4.340 -0.001 0.000 0.310 24 R C -1.329 175.053 176.300 0.136 0.000 1.068 24 R CA -0.146 56.028 56.100 0.123 0.000 0.957 24 R CB 0.431 30.777 30.300 0.077 0.000 1.003 24 R HN 0.727 nan 8.270 nan 0.000 0.454 25 I N 2.683 123.318 120.570 0.109 0.000 2.509 25 I HA 0.233 4.402 4.170 -0.001 0.000 0.293 25 I C -0.411 175.749 176.117 0.071 0.000 1.020 25 I CA -0.649 60.703 61.300 0.087 0.000 1.088 25 I CB 2.168 40.215 38.000 0.079 0.000 1.267 25 I HN 0.593 nan 8.210 nan 0.000 0.430 26 E N 6.472 126.707 120.200 0.058 0.000 2.133 26 E HA 0.477 4.827 4.350 -0.001 0.000 0.274 26 E C -1.074 175.552 176.600 0.043 0.000 0.930 26 E CA -0.569 55.864 56.400 0.055 0.000 0.770 26 E CB 1.085 30.812 29.700 0.044 0.000 1.104 26 E HN 0.485 nan 8.360 nan 0.000 0.403 27 L N 3.372 124.623 121.223 0.048 0.000 2.479 27 L HA 0.156 4.495 4.340 -0.001 0.000 0.248 27 L C 1.526 178.392 176.870 -0.007 0.000 1.205 27 L CA -0.193 54.659 54.840 0.021 0.000 0.817 27 L CB 0.375 42.445 42.059 0.017 0.000 1.162 27 L HN 0.722 nan 8.230 nan 0.000 0.486 28 E N 0.669 120.854 120.200 -0.026 0.000 2.204 28 E HA -0.204 4.146 4.350 -0.001 0.000 0.195 28 E C 1.004 177.569 176.600 -0.058 0.000 0.990 28 E CA 1.305 57.682 56.400 -0.037 0.000 0.821 28 E CB -0.115 29.562 29.700 -0.039 0.000 0.750 28 E HN 0.610 nan 8.360 nan 0.000 0.477 29 N N -0.521 118.115 118.700 -0.106 0.000 2.322 29 N HA 0.034 4.774 4.740 -0.001 0.000 0.194 29 N C 1.068 176.510 175.510 -0.112 0.000 1.126 29 N CA 0.799 53.750 53.050 -0.164 0.000 0.845 29 N CB 0.697 38.985 38.487 -0.332 0.000 0.976 29 N HN 0.161 nan 8.380 nan 0.000 0.475 30 G N -0.611 108.176 108.800 -0.021 0.000 2.199 30 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.254 30 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.254 30 G C -0.194 174.808 174.900 0.169 0.000 0.982 30 G CA 0.189 45.328 45.100 0.064 0.000 0.632 30 G HN 0.658 nan 8.290 nan 0.000 0.529 31 H N 0.694 119.772 119.070 0.014 0.000 2.790 31 H HA 0.435 4.991 4.556 -0.000 0.000 0.358 31 H C 0.124 175.465 175.328 0.021 0.000 1.103 31 H CA -0.040 56.018 56.048 0.017 0.000 1.426 31 H CB 0.646 30.418 29.762 0.016 0.000 1.424 31 H HN -0.005 nan 8.280 nan 0.000 0.599 32 K N 1.751 122.228 120.400 0.128 0.000 2.159 32 K HA 0.382 4.702 4.320 -0.001 0.000 0.266 32 K C -1.107 175.538 176.600 0.075 0.000 0.975 32 K CA -0.546 55.792 56.287 0.084 0.000 0.865 32 K CB 1.851 34.384 32.500 0.055 0.000 1.087 32 K HN 0.224 nan 8.250 nan 0.000 0.446 33 V N 4.092 124.052 119.914 0.077 0.000 2.735 33 V HA 0.471 4.590 4.120 -0.001 0.000 0.310 33 V C -0.733 175.408 176.094 0.078 0.000 1.061 33 V CA -1.010 61.334 62.300 0.073 0.000 0.913 33 V CB 1.802 33.669 31.823 0.073 0.000 1.005 33 V HN 0.537 nan 8.190 nan 0.000 0.428 34 L N 3.833 125.102 121.223 0.076 0.000 2.295 34 L HA 0.925 5.264 4.340 -0.001 0.000 0.285 34 L C 0.104 177.039 176.870 0.108 0.000 1.035 34 L CA -0.292 54.602 54.840 0.091 0.000 0.806 34 L CB 1.545 43.647 42.059 0.072 0.000 1.214 34 L HN 0.789 nan 8.230 nan 0.000 0.426 35 A N 1.413 124.320 122.820 0.145 0.000 2.587 35 A HA 0.756 5.075 4.320 -0.001 0.000 0.293 35 A C -1.399 176.322 177.584 0.228 0.000 1.087 35 A CA -0.625 51.484 52.037 0.120 0.000 0.692 35 A CB 1.546 20.574 19.000 0.046 0.000 1.291 35 A HN 0.903 nan 8.150 nan 0.000 0.407 36 H N -0.566 118.609 119.070 0.175 0.000 2.710 36 H HA 0.787 5.343 4.556 -0.001 0.000 0.361 36 H C -0.019 175.409 175.328 0.168 0.000 1.175 36 H CA -0.740 55.441 56.048 0.223 0.000 1.206 36 H CB 0.817 30.659 29.762 0.134 0.000 1.750 36 H HN 0.844 nan 8.280 nan 0.000 0.553 37 I N -0.162 120.553 120.570 0.243 0.000 2.764 37 I HA 0.354 4.523 4.170 -0.001 0.000 0.294 37 I C 0.306 176.513 176.117 0.151 0.000 1.045 37 I CA -0.832 60.520 61.300 0.088 0.000 1.340 37 I CB 1.316 39.352 38.000 0.060 0.000 1.436 37 I HN 0.791 nan 8.210 nan 0.000 0.567 38 S N 3.230 118.962 115.700 0.054 0.000 2.608 38 S HA 0.284 4.753 4.470 -0.001 0.000 0.261 38 S C 1.252 175.910 174.600 0.096 0.000 1.314 38 S CA -0.213 58.036 58.200 0.082 0.000 0.992 38 S CB 1.095 64.314 63.200 0.033 0.000 0.935 38 S HN 0.968 nan 8.310 nan 0.000 0.564 39 G N 0.649 109.503 108.800 0.089 0.000 2.422 39 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 39 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 39 G C 1.270 176.185 174.900 0.026 0.000 1.146 39 G CA 0.981 46.113 45.100 0.053 0.000 0.769 39 G HN 0.836 nan 8.290 nan 0.000 0.547 40 K N -0.228 120.197 120.400 0.042 0.000 2.063 40 K HA -0.024 4.295 4.320 -0.001 0.000 0.208 40 K C 2.529 179.202 176.600 0.121 0.000 1.048 40 K CA 1.274 57.605 56.287 0.073 0.000 0.928 40 K CB -0.232 32.316 32.500 0.080 0.000 0.713 40 K HN 0.327 nan 8.250 nan 0.000 0.442 41 M N 0.031 119.670 119.600 0.064 0.000 2.175 41 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 41 M C 2.194 178.494 176.300 -0.001 0.000 1.063 41 M CA 1.499 56.822 55.300 0.039 0.000 1.119 41 M CB -0.130 32.470 32.600 0.000 0.000 1.377 41 M HN 0.101 nan 8.290 nan 0.000 0.415 42 R N -0.084 120.411 120.500 -0.007 0.000 2.096 42 R HA -0.186 4.154 4.340 -0.001 0.000 0.235 42 R C 2.164 178.324 176.300 -0.234 0.000 1.127 42 R CA 1.275 57.351 56.100 -0.041 0.000 0.968 42 R CB -0.361 29.949 30.300 0.016 0.000 0.861 42 R HN 0.271 nan 8.270 nan 0.000 0.440 43 Q N 0.040 119.678 119.800 -0.271 0.000 2.364 43 Q HA -0.125 4.214 4.340 -0.001 0.000 0.207 43 Q C 0.434 175.814 176.000 -1.034 0.000 0.970 43 Q CA 1.593 57.075 55.803 -0.534 0.000 0.888 43 Q CB 0.087 28.604 28.738 -0.369 0.000 0.951 43 Q HN 0.495 nan 8.270 nan 0.000 0.469 44 H N -1.709 117.003 119.070 -0.597 0.000 2.520 44 H HA 0.145 4.700 4.556 -0.001 0.000 0.284 44 H C -0.881 174.202 175.328 -0.407 0.000 1.037 44 H CA 0.191 55.935 56.048 -0.506 0.000 1.168 44 H CB 0.165 29.810 29.762 -0.196 0.000 1.497 44 H HN 0.147 nan 8.280 nan 0.000 0.547 45 Y N -1.279 119.067 120.300 0.077 0.000 3.589 45 Y HA -0.218 4.332 4.550 -0.001 0.000 0.218 45 Y C -0.247 175.683 175.900 0.051 0.000 1.234 45 Y CA -0.497 57.634 58.100 0.052 0.000 1.576 45 Y CB -2.526 35.955 38.460 0.034 0.000 1.487 45 Y HN 0.184 nan 8.280 nan 0.000 0.616 46 I N 1.306 121.922 120.570 0.076 0.000 2.533 46 I HA 0.068 4.238 4.170 -0.001 0.000 0.284 46 I C 1.020 177.160 176.117 0.039 0.000 1.109 46 I CA -0.007 61.315 61.300 0.036 0.000 1.412 46 I CB 0.948 38.932 38.000 -0.027 0.000 1.396 46 I HN 0.298 nan 8.210 nan 0.000 0.543 47 R N 6.881 127.396 120.500 0.026 0.000 2.294 47 R HA 0.475 4.815 4.340 -0.001 0.000 0.319 47 R C -0.906 175.370 176.300 -0.041 0.000 0.984 47 R CA -0.639 55.478 56.100 0.029 0.000 0.861 47 R CB 0.897 31.225 30.300 0.046 0.000 1.104 47 R HN 0.419 nan 8.270 nan 0.000 0.451 48 I N 6.515 127.034 120.570 -0.085 0.000 2.359 48 I HA 0.313 4.482 4.170 -0.001 0.000 0.294 48 I C 0.031 176.097 176.117 -0.085 0.000 0.987 48 I CA -0.579 60.575 61.300 -0.243 0.000 1.225 48 I CB 1.363 38.879 38.000 -0.806 0.000 1.366 48 I HN 0.607 nan 8.210 nan 0.000 0.466 49 L N 6.756 127.939 121.223 -0.067 0.000 2.323 49 L HA 0.516 4.855 4.340 -0.001 0.000 0.265 49 L C -2.339 174.541 176.870 0.017 0.000 1.012 49 L CA -2.031 52.819 54.840 0.017 0.000 0.820 49 L CB 2.236 44.302 42.059 0.011 0.000 1.334 49 L HN 0.248 nan 8.230 nan 0.000 0.427 50 P HA -0.023 nan 4.420 nan 0.000 0.264 50 P C -0.217 177.094 177.300 0.019 0.000 1.179 50 P CA 0.579 63.708 63.100 0.048 0.000 0.763 50 P CB 0.327 32.058 31.700 0.053 0.000 0.806 51 E N -1.259 118.949 120.200 0.014 0.000 4.028 51 E HA -0.171 4.178 4.350 -0.001 0.000 0.343 51 E C -0.253 176.340 176.600 -0.012 0.000 0.700 51 E CA 0.998 57.399 56.400 0.001 0.000 1.288 51 E CB -1.858 27.842 29.700 0.001 0.000 1.677 51 E HN 0.560 nan 8.360 nan 0.000 0.424 52 D N 1.031 121.418 120.400 -0.023 0.000 2.423 52 D HA 0.125 4.765 4.640 -0.001 0.000 0.238 52 D C 0.636 176.927 176.300 -0.015 0.000 1.142 52 D CA 0.277 54.257 54.000 -0.034 0.000 0.884 52 D CB 0.532 41.284 40.800 -0.079 0.000 1.199 52 D HN -0.123 nan 8.370 nan 0.000 0.438 53 R N 0.820 121.333 120.500 0.021 0.000 2.407 53 R HA 0.541 4.881 4.340 -0.001 0.000 0.303 53 R C -0.493 175.929 176.300 0.205 0.000 0.981 53 R CA -0.874 55.266 56.100 0.068 0.000 0.905 53 R CB 1.065 31.341 30.300 -0.039 0.000 1.099 53 R HN 0.282 nan 8.270 nan 0.000 0.459 54 V N -0.835 119.185 119.914 0.176 0.000 3.078 54 V HA 0.665 4.785 4.120 -0.001 0.000 0.311 54 V C -0.368 175.842 176.094 0.193 0.000 1.138 54 V CA -1.047 61.333 62.300 0.134 0.000 1.007 54 V CB 2.480 34.302 31.823 -0.002 0.000 1.045 54 V HN 0.266 nan 8.190 nan 0.000 0.432 55 V N 2.569 122.582 119.914 0.165 0.000 2.427 55 V HA 0.655 4.774 4.120 -0.001 0.000 0.286 55 V C -0.145 175.981 176.094 0.052 0.000 1.034 55 V CA -0.380 61.993 62.300 0.123 0.000 0.893 55 V CB 1.538 33.422 31.823 0.101 0.000 0.982 55 V HN 0.783 nan 8.190 nan 0.000 0.452 56 V N 3.975 123.910 119.914 0.034 0.000 2.604 56 V HA 0.483 4.603 4.120 -0.001 0.000 0.305 56 V C -0.404 175.691 176.094 0.002 0.000 1.043 56 V CA -0.787 61.517 62.300 0.007 0.000 0.888 56 V CB 2.144 33.976 31.823 0.015 0.000 0.995 56 V HN 0.807 nan 8.190 nan 0.000 0.429 57 E N 4.749 124.941 120.200 -0.013 0.000 2.081 57 E HA 0.444 4.793 4.350 -0.001 0.000 0.281 57 E C -0.592 176.005 176.600 -0.004 0.000 0.986 57 E CA -0.288 56.106 56.400 -0.010 0.000 0.796 57 E CB 1.755 31.447 29.700 -0.015 0.000 1.085 57 E HN 0.491 nan 8.360 nan 0.000 0.398 58 L N 1.310 122.536 121.223 0.005 0.000 2.453 58 L HA 0.150 4.490 4.340 -0.001 0.000 0.261 58 L C 1.073 177.954 176.870 0.018 0.000 1.179 58 L CA -0.311 54.539 54.840 0.018 0.000 0.813 58 L CB 0.623 42.697 42.059 0.024 0.000 1.110 58 L HN 0.356 nan 8.230 nan 0.000 0.466 59 S N 2.172 117.897 115.700 0.042 0.000 2.549 59 S HA 0.183 4.652 4.470 -0.001 0.000 0.279 59 S C -1.227 173.372 174.600 -0.002 0.000 1.321 59 S CA -1.279 56.955 58.200 0.056 0.000 1.054 59 S CB 0.826 64.104 63.200 0.131 0.000 0.899 59 S HN 0.455 nan 8.310 nan 0.000 0.497 60 P HA -0.105 nan 4.420 nan 0.000 0.221 60 P C 0.310 177.441 177.300 -0.280 0.000 1.145 60 P CA 1.325 64.276 63.100 -0.249 0.000 0.795 60 P CB -0.087 31.348 31.700 -0.442 0.000 0.775 61 Y N -0.680 119.632 120.300 0.021 0.000 2.510 61 Y HA 0.248 4.798 4.550 -0.000 0.000 0.273 61 Y C 0.671 176.583 175.900 0.019 0.000 1.119 61 Y CA 0.173 58.284 58.100 0.019 0.000 1.286 61 Y CB 0.254 38.725 38.460 0.019 0.000 1.061 61 Y HN -0.058 nan 8.280 nan 0.000 0.542 62 D N -0.579 119.911 120.400 0.150 0.000 2.333 62 D HA 0.161 4.801 4.640 -0.001 0.000 0.225 62 D C -0.145 176.199 176.300 0.074 0.000 1.345 62 D CA -0.054 54.009 54.000 0.104 0.000 0.971 62 D CB 0.523 41.388 40.800 0.108 0.000 1.451 62 D HN 0.074 nan 8.370 nan 0.000 0.561 63 L N 2.000 123.256 121.223 0.056 0.000 2.622 63 L HA -0.004 4.335 4.340 -0.001 0.000 0.233 63 L C 1.882 178.787 176.870 0.059 0.000 1.156 63 L CA 0.766 55.638 54.840 0.052 0.000 0.866 63 L CB -0.211 41.879 42.059 0.051 0.000 0.980 63 L HN 0.327 nan 8.230 nan 0.000 0.448 64 S N -1.458 114.274 115.700 0.053 0.000 2.575 64 S HA 0.170 4.640 4.470 -0.001 0.000 0.215 64 S C 0.790 175.425 174.600 0.059 0.000 0.966 64 S CA -0.478 57.752 58.200 0.050 0.000 0.911 64 S CB 0.178 63.397 63.200 0.032 0.000 0.780 64 S HN 0.172 nan 8.310 nan 0.000 0.514 65 R N 0.105 120.645 120.500 0.066 0.000 2.807 65 R HA 0.842 5.181 4.340 -0.001 0.000 0.276 65 R C 0.108 176.448 176.300 0.067 0.000 0.979 65 R CA -0.076 56.069 56.100 0.075 0.000 0.928 65 R CB 1.591 31.945 30.300 0.090 0.000 1.191 65 R HN 0.336 nan 8.270 nan 0.000 0.471 66 G N 0.311 109.146 108.800 0.057 0.000 2.561 66 G HA2 0.408 4.367 3.960 -0.001 0.000 0.310 66 G HA3 0.408 4.367 3.960 -0.001 0.000 0.310 66 G C -1.669 173.180 174.900 -0.086 0.000 1.292 66 G CA -0.713 44.395 45.100 0.014 0.000 0.811 66 G HN 0.359 nan 8.290 nan 0.000 0.482 67 R N 0.016 120.429 120.500 -0.146 0.000 2.439 67 R HA 0.584 4.923 4.340 -0.001 0.000 0.310 67 R C -0.647 175.548 176.300 -0.174 0.000 0.955 67 R CA -0.731 55.168 56.100 -0.335 0.000 0.853 67 R CB 1.097 31.250 30.300 -0.245 0.000 1.171 67 R HN 0.425 nan 8.270 nan 0.000 0.449 68 I N 5.529 125.999 120.570 -0.167 0.000 2.533 68 I HA -0.022 4.148 4.170 -0.001 0.000 0.284 68 I C 1.307 177.384 176.117 -0.065 0.000 1.109 68 I CA 0.024 61.273 61.300 -0.085 0.000 1.412 68 I CB 1.427 39.369 38.000 -0.096 0.000 1.396 68 I HN 0.594 nan 8.210 nan 0.000 0.543 69 V N 3.808 123.710 119.914 -0.021 0.000 3.502 69 V HA 0.305 4.424 4.120 -0.001 0.000 0.288 69 V C -0.315 175.822 176.094 0.071 0.000 1.461 69 V CA -0.148 62.156 62.300 0.006 0.000 1.029 69 V CB -0.353 31.469 31.823 -0.000 0.000 0.843 69 V HN 0.675 nan 8.190 nan 0.000 0.438 70 Y N 1.045 121.266 120.300 -0.131 0.000 2.519 70 Y HA 0.689 5.239 4.550 -0.001 0.000 0.336 70 Y C -0.786 174.997 175.900 -0.195 0.000 1.089 70 Y CA -1.284 56.702 58.100 -0.191 0.000 1.025 70 Y CB 1.674 39.980 38.460 -0.256 0.000 1.318 70 Y HN 0.194 nan 8.280 nan 0.000 0.452 71 R N 5.366 125.414 120.500 -0.753 0.000 2.439 71 R HA 0.375 4.715 4.340 -0.001 0.000 0.310 71 R C -1.800 173.998 176.300 -0.837 0.000 0.955 71 R CA -0.617 55.158 56.100 -0.541 0.000 0.853 71 R CB 0.746 30.845 30.300 -0.335 0.000 1.171 71 R HN 0.798 nan 8.270 nan 0.000 0.449 72 Y N 3.799 123.822 120.300 -0.461 0.000 2.650 72 Y HA 0.002 4.551 4.550 -0.001 0.000 0.331 72 Y C 1.178 176.939 175.900 -0.232 0.000 1.165 72 Y CA 0.623 58.538 58.100 -0.307 0.000 1.473 72 Y CB 0.467 38.879 38.460 -0.080 0.000 1.224 72 Y HN 0.340 nan 8.280 nan 0.000 0.533 73 K N 0.000 120.340 120.400 -0.101 0.000 2.780 73 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 73 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 73 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543