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 3fik_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 0.000 177.342 177.300 0.071 0.000 1.155 1 P CA 0.000 63.127 63.100 0.045 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 K N 0.886 121.341 120.400 0.091 0.000 2.530 2 K HA 0.211 4.531 4.320 -0.000 0.000 0.280 2 K C 0.397 177.078 176.600 0.136 0.000 1.004 2 K CA 0.383 56.765 56.287 0.159 0.000 1.071 2 K CB -0.146 32.429 32.500 0.124 0.000 0.876 2 K HN 0.388 nan 8.250 nan 0.000 0.487 3 I N 0.250 120.919 120.570 0.165 0.000 2.389 3 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 3 I C -0.259 175.918 176.117 0.099 0.000 0.999 3 I CA -1.335 60.006 61.300 0.068 0.000 1.129 3 I CB 1.453 39.449 38.000 -0.008 0.000 1.288 3 I HN 0.434 nan 8.210 nan 0.000 0.444 4 K N 3.731 124.186 120.400 0.092 0.000 2.382 4 K HA 0.259 4.579 4.320 -0.000 0.000 0.275 4 K C 0.445 177.093 176.600 0.081 0.000 1.009 4 K CA -0.355 56.001 56.287 0.114 0.000 0.970 4 K CB 0.369 32.909 32.500 0.066 0.000 0.934 4 K HN 0.778 nan 8.250 nan 0.000 0.479 5 T N -0.376 114.253 114.554 0.124 0.000 2.779 5 T HA -0.016 4.334 4.350 -0.000 0.000 0.348 5 T C 0.340 175.058 174.700 0.030 0.000 1.090 5 T CA -0.749 61.400 62.100 0.082 0.000 1.111 5 T CB 0.223 69.159 68.868 0.113 0.000 1.026 5 T HN 0.356 nan 8.240 nan 0.000 0.547 6 V N 3.848 123.761 119.914 -0.001 0.000 2.350 6 V HA 0.257 4.377 4.120 -0.000 0.000 0.276 6 V C 1.652 177.685 176.094 -0.101 0.000 1.028 6 V CA -0.866 61.408 62.300 -0.043 0.000 0.860 6 V CB 1.110 32.900 31.823 -0.055 0.000 0.990 6 V HN 0.784 nan 8.190 nan 0.000 0.453 7 R N 4.033 124.488 120.500 -0.074 0.000 2.073 7 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 7 R C 2.250 178.471 176.300 -0.132 0.000 1.134 7 R CA 1.557 57.605 56.100 -0.085 0.000 0.952 7 R CB -0.803 29.469 30.300 -0.047 0.000 0.850 7 R HN 0.832 nan 8.270 nan 0.000 0.433 8 G N 0.420 109.147 108.800 -0.121 0.000 2.471 8 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 8 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 8 G C 1.420 176.193 174.900 -0.211 0.000 1.125 8 G CA 0.683 45.703 45.100 -0.135 0.000 0.775 8 G HN 0.424 nan 8.290 nan 0.000 0.548 9 A N 0.314 122.950 122.820 -0.306 0.000 2.169 9 A HA 0.579 4.899 4.320 -0.000 0.000 0.212 9 A C 2.305 179.233 177.584 -1.093 0.000 1.153 9 A CA 1.427 53.138 52.037 -0.543 0.000 0.756 9 A CB -0.079 18.644 19.000 -0.462 0.000 0.813 9 A HN 0.590 nan 8.150 nan 0.000 0.471 10 A N -0.612 121.774 122.820 -0.724 0.000 2.348 10 A HA 0.247 4.566 4.320 -0.000 0.000 0.224 10 A C 1.386 178.776 177.584 -0.323 0.000 1.227 10 A CA 0.165 51.778 52.037 -0.707 0.000 0.885 10 A CB -0.053 18.780 19.000 -0.279 0.000 0.933 10 A HN 0.382 nan 8.150 nan 0.000 0.506 11 K N -0.176 120.068 120.400 -0.260 0.000 2.397 11 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 11 K C 0.612 177.159 176.600 -0.089 0.000 1.022 11 K CA -0.174 56.043 56.287 -0.117 0.000 1.141 11 K CB 0.431 32.882 32.500 -0.083 0.000 0.857 11 K HN 0.136 nan 8.250 nan 0.000 0.514 12 R N 0.149 120.541 120.500 -0.180 0.000 2.437 12 R HA 0.202 4.542 4.340 -0.000 0.000 0.257 12 R C -0.223 176.178 176.300 0.169 0.000 0.927 12 R CA 0.136 56.208 56.100 -0.047 0.000 1.078 12 R CB 0.271 30.503 30.300 -0.112 0.000 1.161 12 R HN -0.027 nan 8.270 nan 0.000 0.529 13 F N 0.972 120.943 119.950 0.034 0.000 2.480 13 F HA 0.512 5.039 4.527 -0.000 0.000 0.329 13 F C 0.407 176.313 175.800 0.177 0.000 1.091 13 F CA -1.777 56.271 58.000 0.080 0.000 0.972 13 F CB 1.457 40.408 39.000 -0.081 0.000 1.150 13 F HN -0.392 nan 8.300 nan 0.000 0.467 14 K N 2.914 123.596 120.400 0.471 0.000 2.601 14 K HA 0.213 4.533 4.320 -0.000 0.000 0.249 14 K C -0.600 176.183 176.600 0.306 0.000 0.966 14 K CA -0.681 55.798 56.287 0.320 0.000 0.827 14 K CB 2.023 34.625 32.500 0.169 0.000 1.178 14 K HN 0.656 nan 8.250 nan 0.000 0.437 15 K N 1.771 122.296 120.400 0.208 0.000 2.319 15 K HA 0.091 4.411 4.320 -0.000 0.000 0.265 15 K C 0.127 176.650 176.600 -0.128 0.000 1.000 15 K CA 0.386 56.563 56.287 -0.182 0.000 0.943 15 K CB 0.683 33.059 32.500 -0.207 0.000 0.950 15 K HN 0.737 nan 8.250 nan 0.000 0.485 16 T N -0.925 113.493 114.554 -0.227 0.000 2.870 16 T HA 0.339 4.689 4.350 -0.000 0.000 0.277 16 T C 1.277 175.896 174.700 -0.135 0.000 1.000 16 T CA -0.509 61.509 62.100 -0.137 0.000 0.982 16 T CB 1.386 70.177 68.868 -0.128 0.000 1.249 16 T HN 0.534 nan 8.240 nan 0.000 0.589 17 G N -0.408 108.338 108.800 -0.091 0.000 2.534 17 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 17 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 17 G C 0.623 175.470 174.900 -0.089 0.000 1.128 17 G CA 0.255 45.309 45.100 -0.076 0.000 0.784 17 G HN 0.601 nan 8.290 nan 0.000 0.542 18 K N -0.851 119.483 120.400 -0.110 0.000 2.362 18 K HA 0.399 4.719 4.320 -0.000 0.000 0.245 18 K C 1.653 178.141 176.600 -0.186 0.000 1.040 18 K CA -0.100 56.117 56.287 -0.115 0.000 0.961 18 K CB 0.678 33.122 32.500 -0.094 0.000 1.252 18 K HN -0.017 nan 8.250 nan 0.000 0.503 19 G N -0.023 108.669 108.800 -0.180 0.000 2.650 19 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.214 19 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.214 19 G C 0.669 175.319 174.900 -0.416 0.000 1.136 19 G CA 0.235 45.185 45.100 -0.251 0.000 0.789 19 G HN 0.591 nan 8.290 nan 0.000 0.536 20 G N -0.743 107.871 108.800 -0.310 0.000 2.683 20 G HA2 0.447 4.407 3.960 -0.000 0.000 0.260 20 G HA3 0.447 4.407 3.960 -0.000 0.000 0.260 20 G C -0.981 173.594 174.900 -0.542 0.000 1.238 20 G CA -0.330 44.617 45.100 -0.255 0.000 0.934 20 G HN 0.101 nan 8.290 nan 0.000 0.534 21 F N -1.656 118.277 119.950 -0.028 0.000 2.662 21 F HA 0.575 5.102 4.527 0.000 0.000 0.312 21 F C 0.240 176.082 175.800 0.071 0.000 1.113 21 F CA -0.884 57.112 58.000 -0.007 0.000 0.951 21 F CB 2.549 41.484 39.000 -0.107 0.000 1.344 21 F HN 0.220 nan 8.300 nan 0.000 0.462 22 K N 0.868 121.465 120.400 0.328 0.000 2.435 22 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 22 K C -1.413 175.349 176.600 0.270 0.000 0.954 22 K CA -1.026 55.379 56.287 0.198 0.000 0.820 22 K CB 2.502 35.046 32.500 0.073 0.000 1.292 22 K HN 0.732 nan 8.250 nan 0.000 0.436 23 H N -0.095 119.062 119.070 0.145 0.000 2.908 23 H HA 0.494 5.050 4.556 -0.000 0.000 0.350 23 H C -1.426 173.945 175.328 0.072 0.000 1.217 23 H CA -1.059 55.064 56.048 0.126 0.000 1.168 23 H CB 1.908 31.755 29.762 0.142 0.000 1.891 23 H HN 0.399 nan 8.280 nan 0.000 0.566 24 K N 0.742 121.243 120.400 0.168 0.000 2.270 24 K HA 0.237 4.556 4.320 -0.000 0.000 0.255 24 K C -0.826 175.905 176.600 0.220 0.000 0.936 24 K CA -0.598 55.707 56.287 0.029 0.000 0.809 24 K CB 1.146 33.648 32.500 0.004 0.000 1.131 24 K HN 0.716 nan 8.250 nan 0.000 0.427 25 H N 1.141 120.285 119.070 0.122 0.000 3.001 25 H HA 0.064 4.620 4.556 -0.000 0.000 0.334 25 H C 0.186 175.575 175.328 0.102 0.000 1.034 25 H CA -0.373 55.757 56.048 0.136 0.000 1.420 25 H CB 0.863 30.677 29.762 0.087 0.000 1.405 25 H HN 0.659 nan 8.280 nan 0.000 0.593 26 A N 2.642 125.597 122.820 0.224 0.000 2.407 26 A HA 0.133 4.453 4.320 -0.000 0.000 0.248 26 A C 0.766 178.414 177.584 0.107 0.000 1.082 26 A CA 0.077 52.191 52.037 0.128 0.000 0.785 26 A CB -0.133 18.917 19.000 0.085 0.000 1.020 26 A HN 1.119 nan 8.150 nan 0.000 0.489 27 N N -2.359 116.390 118.700 0.081 0.000 2.980 27 N HA -0.161 4.579 4.740 -0.000 0.000 0.213 27 N C -0.390 175.163 175.510 0.071 0.000 0.892 27 N CA 0.858 53.947 53.050 0.065 0.000 1.025 27 N CB -1.425 37.090 38.487 0.046 0.000 1.030 27 N HN 0.571 nan 8.380 nan 0.000 0.585 28 L N 1.670 122.947 121.223 0.091 0.000 2.363 28 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 28 L C 1.033 177.948 176.870 0.075 0.000 1.106 28 L CA 0.802 55.691 54.840 0.082 0.000 0.859 28 L CB -0.085 42.027 42.059 0.088 0.000 1.223 28 L HN 0.370 nan 8.230 nan 0.000 0.446 29 R N 1.785 122.333 120.500 0.079 0.000 1.660 29 R HA 0.066 4.406 4.340 -0.000 0.000 0.029 29 R C -0.484 175.906 176.300 0.150 0.000 0.821 29 R CA -0.353 55.805 56.100 0.097 0.000 3.494 29 R CB -0.563 29.791 30.300 0.090 0.000 0.778 29 R HN 0.506 nan 8.270 nan 0.000 0.576 30 H N -0.097 118.983 119.070 0.017 0.000 3.017 30 H HA 0.487 5.042 4.556 -0.000 0.000 0.346 30 H C -0.724 174.612 175.328 0.012 0.000 1.286 30 H CA -0.565 55.490 56.048 0.012 0.000 1.120 30 H CB 1.606 31.374 29.762 0.010 0.000 1.860 30 H HN 0.265 nan 8.280 nan 0.000 0.542 31 I N 2.566 122.509 120.570 -1.046 0.000 6.673 31 I HA -0.218 3.952 4.170 -0.000 0.000 0.126 31 I C -0.933 175.033 176.117 -0.252 0.000 1.823 31 I CA 0.767 61.683 61.300 -0.639 0.000 2.064 31 I CB -0.679 36.971 38.000 -0.582 0.000 3.515 31 I HN 0.613 nan 8.210 nan 0.000 0.178 32 L N 1.641 122.757 121.223 -0.179 0.000 2.741 32 L HA 0.169 4.509 4.340 -0.000 0.000 0.237 32 L C 1.673 178.505 176.870 -0.064 0.000 1.178 32 L CA 0.663 55.453 54.840 -0.084 0.000 0.973 32 L CB 0.003 42.037 42.059 -0.042 0.000 1.255 32 L HN 0.640 nan 8.230 nan 0.000 0.498 33 T N -0.333 114.175 114.554 -0.076 0.000 3.040 33 T HA -0.020 4.330 4.350 -0.000 0.000 0.252 33 T C 1.635 176.309 174.700 -0.044 0.000 1.064 33 T CA 0.723 62.792 62.100 -0.052 0.000 1.110 33 T CB 0.242 69.080 68.868 -0.050 0.000 0.921 33 T HN 0.457 nan 8.240 nan 0.000 0.480 34 K N -0.074 120.296 120.400 -0.051 0.000 2.355 34 K HA 0.289 4.609 4.320 -0.000 0.000 0.198 34 K C 0.314 176.893 176.600 -0.035 0.000 1.039 34 K CA -0.489 55.775 56.287 -0.040 0.000 1.075 34 K CB 0.355 32.829 32.500 -0.042 0.000 0.870 34 K HN -0.021 nan 8.250 nan 0.000 0.540 35 K N 1.878 122.256 120.400 -0.036 0.000 2.258 35 K HA 0.290 4.610 4.320 -0.000 0.000 0.264 35 K C 0.305 176.886 176.600 -0.031 0.000 1.007 35 K CA -0.081 56.188 56.287 -0.029 0.000 0.941 35 K CB 0.871 33.356 32.500 -0.025 0.000 0.966 35 K HN 0.213 nan 8.250 nan 0.000 0.480 36 A N 0.812 123.614 122.820 -0.031 0.000 2.280 36 A HA 0.189 4.509 4.320 -0.000 0.000 0.268 36 A C 1.455 179.009 177.584 -0.049 0.000 1.111 36 A CA 0.277 52.294 52.037 -0.033 0.000 0.814 36 A CB -0.102 18.881 19.000 -0.029 0.000 1.093 36 A HN 0.795 nan 8.150 nan 0.000 0.498 37 T N -1.567 112.956 114.554 -0.051 0.000 2.857 37 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 37 T C 1.265 175.900 174.700 -0.109 0.000 1.048 37 T CA 1.375 63.438 62.100 -0.063 0.000 1.139 37 T CB -0.093 68.749 68.868 -0.044 0.000 0.874 37 T HN 0.531 nan 8.240 nan 0.000 0.455 38 K N 0.800 121.126 120.400 -0.123 0.000 2.211 38 K HA 0.260 4.580 4.320 -0.000 0.000 0.201 38 K C 2.436 178.831 176.600 -0.341 0.000 1.052 38 K CA 0.456 56.599 56.287 -0.240 0.000 0.973 38 K CB -0.300 32.126 32.500 -0.123 0.000 0.766 38 K HN 0.385 nan 8.250 nan 0.000 0.466 39 R N 2.091 122.507 120.500 -0.141 0.000 2.075 39 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 39 R C 2.073 178.336 176.300 -0.061 0.000 1.126 39 R CA 1.915 57.977 56.100 -0.063 0.000 0.963 39 R CB 0.036 30.324 30.300 -0.020 0.000 0.858 39 R HN 0.101 nan 8.270 nan 0.000 0.435 40 K N 0.907 121.260 120.400 -0.077 0.000 2.025 40 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 40 K C 1.997 178.576 176.600 -0.036 0.000 1.049 40 K CA 1.793 58.056 56.287 -0.040 0.000 0.933 40 K CB -0.591 31.886 32.500 -0.040 0.000 0.714 40 K HN 0.277 nan 8.250 nan 0.000 0.438 41 R N 0.005 120.442 120.500 -0.105 0.000 2.105 41 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 41 R C 0.630 176.952 176.300 0.038 0.000 1.135 41 R CA 1.498 57.547 56.100 -0.085 0.000 0.967 41 R CB -0.836 29.367 30.300 -0.161 0.000 0.861 41 R HN 0.334 nan 8.270 nan 0.000 0.442 42 H N 0.242 119.350 119.070 0.063 0.000 2.640 42 H HA 0.292 4.848 4.556 -0.000 0.000 0.312 42 H C 0.965 176.413 175.328 0.200 0.000 1.110 42 H CA -0.255 55.858 56.048 0.108 0.000 1.098 42 H CB 0.269 30.076 29.762 0.076 0.000 1.485 42 H HN 0.212 nan 8.280 nan 0.000 0.526 43 L N -1.090 120.288 121.223 0.259 0.000 2.642 43 L HA 0.172 4.512 4.340 -0.000 0.000 0.233 43 L C 2.139 179.097 176.870 0.147 0.000 1.077 43 L CA 0.175 55.190 54.840 0.291 0.000 0.879 43 L CB 0.312 42.459 42.059 0.147 0.000 1.151 43 L HN 0.110 nan 8.230 nan 0.000 0.495 44 R N 0.556 121.103 120.500 0.079 0.000 2.075 44 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 44 R C -1.349 174.869 176.300 -0.136 0.000 1.126 44 R CA 0.364 56.455 56.100 -0.014 0.000 0.963 44 R CB -1.644 28.667 30.300 0.018 0.000 0.858 44 R HN 0.245 nan 8.270 nan 0.000 0.435 45 P HA -0.012 nan 4.420 nan 0.000 0.268 45 P C -0.708 176.252 177.300 -0.566 0.000 1.208 45 P CA 0.662 63.613 63.100 -0.249 0.000 0.777 45 P CB 0.518 32.178 31.700 -0.067 0.000 0.875 46 K N 1.086 121.295 120.400 -0.319 0.000 2.164 46 K HA 0.771 5.091 4.320 -0.000 0.000 0.258 46 K C -0.604 175.876 176.600 -0.201 0.000 0.951 46 K CA -0.688 55.418 56.287 -0.302 0.000 0.844 46 K CB 1.953 34.358 32.500 -0.159 0.000 1.099 46 K HN 0.479 nan 8.250 nan 0.000 0.435 47 A N 2.705 125.373 122.820 -0.253 0.000 2.515 47 A HA 0.580 4.899 4.320 -0.000 0.000 0.296 47 A C -0.668 176.805 177.584 -0.186 0.000 1.094 47 A CA -0.905 51.037 52.037 -0.158 0.000 0.718 47 A CB 1.127 20.120 19.000 -0.012 0.000 1.307 47 A HN 0.558 nan 8.150 nan 0.000 0.408 48 M N 1.782 121.372 119.600 -0.016 0.000 2.248 48 M HA 0.195 4.675 4.480 -0.000 0.000 0.337 48 M C 0.820 177.242 176.300 0.202 0.000 1.121 48 M CA -0.015 55.330 55.300 0.076 0.000 1.155 48 M CB 0.413 33.044 32.600 0.052 0.000 1.514 48 M HN 0.804 nan 8.290 nan 0.000 0.452 49 V N 1.382 121.458 119.914 0.271 0.000 3.367 49 V HA 0.003 4.123 4.120 -0.000 0.000 0.304 49 V C 0.768 176.946 176.094 0.141 0.000 1.131 49 V CA 0.007 62.445 62.300 0.231 0.000 1.233 49 V CB 0.014 31.945 31.823 0.181 0.000 1.021 49 V HN 0.913 nan 8.190 nan 0.000 0.497 50 S N 1.178 116.939 115.700 0.103 0.000 2.650 50 S HA 0.311 4.781 4.470 -0.000 0.000 0.240 50 S C -0.002 174.624 174.600 0.044 0.000 1.007 50 S CA -0.254 57.987 58.200 0.068 0.000 0.984 50 S CB -0.541 62.695 63.200 0.060 0.000 0.910 50 S HN 0.952 nan 8.310 nan 0.000 0.509 51 K N -0.351 120.075 120.400 0.043 0.000 1.154 51 K HA -0.109 4.211 4.320 -0.000 0.000 0.809 51 K C 0.544 177.156 176.600 0.020 0.000 2.382 51 K CA 0.212 56.517 56.287 0.029 0.000 1.525 51 K CB -1.475 31.039 32.500 0.024 0.000 2.768 51 K HN 0.562 nan 8.250 nan 0.000 0.182 52 G N 1.367 110.176 108.800 0.014 0.000 2.198 52 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 52 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 52 G C -0.082 174.822 174.900 0.008 0.000 1.042 52 G CA 1.662 46.768 45.100 0.009 0.000 0.791 52 G HN 1.028 nan 8.290 nan 0.000 0.502 53 D N -2.934 117.472 120.400 0.010 0.000 2.520 53 D HA 0.055 4.695 4.640 -0.000 0.000 0.386 53 D C 1.458 177.762 176.300 0.008 0.000 1.267 53 D CA 0.252 54.257 54.000 0.009 0.000 0.958 53 D CB -0.642 40.165 40.800 0.011 0.000 1.462 53 D HN 0.339 nan 8.370 nan 0.000 0.438 54 L N 1.472 122.703 121.223 0.012 0.000 2.017 54 L HA 0.246 4.586 4.340 -0.000 0.000 0.208 54 L C 2.090 178.962 176.870 0.005 0.000 1.073 54 L CA 2.518 57.368 54.840 0.017 0.000 0.745 54 L CB -0.561 41.507 42.059 0.015 0.000 0.894 54 L HN 0.291 nan 8.230 nan 0.000 0.432 55 G N -1.533 107.266 108.800 -0.002 0.000 2.848 55 G HA2 0.021 3.981 3.960 -0.000 0.000 0.208 55 G HA3 0.021 3.981 3.960 -0.000 0.000 0.208 55 G C 0.829 175.718 174.900 -0.019 0.000 1.152 55 G CA 0.255 45.349 45.100 -0.010 0.000 0.789 55 G HN 0.331 nan 8.290 nan 0.000 0.531 56 L N 0.449 121.660 121.223 -0.020 0.000 2.766 56 L HA 0.229 4.569 4.340 -0.000 0.000 0.242 56 L C 1.913 178.770 176.870 -0.022 0.000 1.136 56 L CA 0.291 55.122 54.840 -0.015 0.000 0.933 56 L CB 0.914 42.972 42.059 -0.002 0.000 1.241 56 L HN 0.130 nan 8.230 nan 0.000 0.522 57 V N -3.223 116.632 119.914 -0.099 0.000 3.661 57 V HA 0.221 4.341 4.120 -0.000 0.000 0.271 57 V C 1.431 177.296 176.094 -0.382 0.000 1.315 57 V CA 0.471 62.606 62.300 -0.276 0.000 1.072 57 V CB -0.105 31.387 31.823 -0.550 0.000 0.830 57 V HN 0.332 nan 8.190 nan 0.000 0.443 58 I N -2.017 118.446 120.570 -0.178 0.000 4.025 58 I HA 0.681 4.851 4.170 -0.000 0.000 0.336 58 I C 1.713 177.788 176.117 -0.070 0.000 1.390 58 I CA 0.555 61.788 61.300 -0.113 0.000 1.099 58 I CB 0.438 38.418 38.000 -0.033 0.000 1.049 58 I HN 0.035 nan 8.210 nan 0.000 0.394 59 A N 0.034 122.824 122.820 -0.050 0.000 2.275 59 A HA 0.243 4.563 4.320 -0.000 0.000 0.212 59 A C 1.529 179.104 177.584 -0.015 0.000 1.201 59 A CA 0.325 52.340 52.037 -0.036 0.000 0.843 59 A CB -0.622 18.365 19.000 -0.023 0.000 0.873 59 A HN 0.647 nan 8.150 nan 0.000 0.492 60 C N -1.493 117.822 119.300 0.026 0.000 3.491 60 C HA 0.522 4.982 4.460 -0.000 0.000 0.298 60 C C -0.286 174.795 174.990 0.152 0.000 1.424 60 C CA -0.261 58.816 59.018 0.098 0.000 1.772 60 C CB -0.594 27.279 27.740 0.221 0.000 2.447 60 C HN 0.478 nan 8.230 nan 0.000 0.670 61 L N 2.431 123.682 121.223 0.047 0.000 2.628 61 L HA 0.457 4.797 4.340 -0.000 0.000 0.258 61 L C -2.519 174.311 176.870 -0.066 0.000 1.027 61 L CA -1.386 53.485 54.840 0.052 0.000 0.910 61 L CB 1.201 43.302 42.059 0.070 0.000 1.157 61 L HN -0.216 nan 8.230 nan 0.000 0.452 62 P HA 0.044 nan 4.420 nan 0.000 0.251 62 P C 0.395 177.458 177.300 -0.395 0.000 1.223 62 P CA 0.776 63.657 63.100 -0.364 0.000 0.796 62 P CB 0.230 31.610 31.700 -0.533 0.000 1.068 63 Y N 0.136 120.466 120.300 0.049 0.000 2.510 63 Y HA 0.380 4.930 4.550 -0.000 0.000 0.273 63 Y C 1.846 177.777 175.900 0.053 0.000 1.119 63 Y CA -0.372 57.755 58.100 0.046 0.000 1.286 63 Y CB -0.797 37.691 38.460 0.047 0.000 1.061 63 Y HN -0.081 nan 8.280 nan 0.000 0.542 64 A N 0.000 122.911 122.820 0.152 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.108 52.037 0.118 0.000 0.836 64 A CB 0.000 19.103 19.000 0.172 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486