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 3i22_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 0.000 177.328 177.300 0.046 0.000 1.155 1 P CA 0.000 63.116 63.100 0.027 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 K N 1.816 122.249 120.400 0.055 0.000 2.379 2 K HA 0.412 4.732 4.320 -0.000 0.000 0.284 2 K C 0.499 177.169 176.600 0.117 0.000 1.044 2 K CA -0.634 55.719 56.287 0.110 0.000 0.974 2 K CB 1.319 33.893 32.500 0.122 0.000 0.962 2 K HN 0.218 nan 8.250 nan 0.000 0.474 3 I N 1.984 122.677 120.570 0.206 0.000 3.173 3 I HA -0.243 3.927 4.170 -0.000 0.000 0.323 3 I C 0.524 176.706 176.117 0.108 0.000 1.194 3 I CA 0.991 62.404 61.300 0.189 0.000 1.464 3 I CB -0.002 38.162 38.000 0.273 0.000 1.295 3 I HN 0.649 nan 8.210 nan 0.000 0.556 4 K N 3.473 123.910 120.400 0.062 0.000 2.270 4 K HA 0.375 4.695 4.320 -0.000 0.000 0.255 4 K C -0.756 175.864 176.600 0.034 0.000 0.936 4 K CA -0.534 55.759 56.287 0.010 0.000 0.809 4 K CB 1.642 34.141 32.500 -0.002 0.000 1.131 4 K HN 0.499 nan 8.250 nan 0.000 0.427 5 T N 1.967 116.531 114.554 0.016 0.000 2.817 5 T HA 0.112 4.462 4.350 -0.000 0.000 0.293 5 T C -0.109 174.601 174.700 0.018 0.000 0.964 5 T CA -0.622 61.499 62.100 0.036 0.000 1.085 5 T CB 0.960 69.852 68.868 0.042 0.000 0.921 5 T HN 0.241 nan 8.240 nan 0.000 0.502 6 V N 5.368 125.295 119.914 0.022 0.000 2.459 6 V HA -0.019 4.101 4.120 -0.000 0.000 0.255 6 V C 1.884 177.986 176.094 0.013 0.000 1.015 6 V CA 0.171 62.481 62.300 0.016 0.000 1.163 6 V CB -0.689 31.147 31.823 0.022 0.000 1.109 6 V HN 0.653 nan 8.190 nan 0.000 0.473 7 R N 4.162 124.663 120.500 0.003 0.000 2.170 7 R HA -0.122 4.218 4.340 -0.000 0.000 0.242 7 R C 2.091 178.386 176.300 -0.009 0.000 1.145 7 R CA 1.681 57.779 56.100 -0.004 0.000 0.984 7 R CB -0.854 29.440 30.300 -0.010 0.000 0.869 7 R HN 0.725 nan 8.270 nan 0.000 0.455 8 G N -0.705 108.090 108.800 -0.008 0.000 2.484 8 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 8 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 8 G C 1.513 176.392 174.900 -0.036 0.000 1.219 8 G CA 0.950 46.037 45.100 -0.022 0.000 0.791 8 G HN 0.445 nan 8.290 nan 0.000 0.550 9 A N 1.068 123.897 122.820 0.015 0.000 1.978 9 A HA 0.209 4.529 4.320 -0.000 0.000 0.220 9 A C 2.695 180.311 177.584 0.055 0.000 1.170 9 A CA 2.256 54.344 52.037 0.084 0.000 0.636 9 A CB -0.722 18.435 19.000 0.262 0.000 0.810 9 A HN 0.956 nan 8.150 nan 0.000 0.448 10 A N -0.860 121.979 122.820 0.033 0.000 2.216 10 A HA -0.051 4.269 4.320 -0.000 0.000 0.214 10 A C 1.826 179.404 177.584 -0.010 0.000 1.160 10 A CA 1.480 53.532 52.037 0.024 0.000 0.725 10 A CB -0.283 18.728 19.000 0.020 0.000 0.784 10 A HN 0.556 nan 8.150 nan 0.000 0.472 11 K N -0.836 119.529 120.400 -0.059 0.000 2.358 11 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 11 K C 0.677 177.199 176.600 -0.130 0.000 1.030 11 K CA 0.029 56.274 56.287 -0.071 0.000 1.097 11 K CB 0.483 32.947 32.500 -0.059 0.000 0.862 11 K HN 0.441 nan 8.250 nan 0.000 0.534 12 R N -0.076 120.269 120.500 -0.258 0.000 2.549 12 R HA 0.226 4.566 4.340 -0.000 0.000 0.399 12 R C -0.741 175.196 176.300 -0.605 0.000 0.964 12 R CA -0.202 55.646 56.100 -0.419 0.000 1.173 12 R CB 0.098 30.073 30.300 -0.541 0.000 1.535 12 R HN -0.107 nan 8.270 nan 0.000 0.551 13 F N 1.525 121.473 119.950 -0.004 0.000 2.539 13 F HA 0.509 5.036 4.527 -0.000 0.000 0.318 13 F C 0.078 175.907 175.800 0.048 0.000 1.135 13 F CA -1.298 56.698 58.000 -0.007 0.000 0.915 13 F CB 2.205 41.063 39.000 -0.237 0.000 1.176 13 F HN -0.268 nan 8.300 nan 0.000 0.440 14 K N 4.541 125.170 120.400 0.382 0.000 2.637 14 K HA 0.294 4.614 4.320 -0.000 0.000 0.248 14 K C -0.578 176.249 176.600 0.378 0.000 0.971 14 K CA -0.470 55.999 56.287 0.304 0.000 0.858 14 K CB 1.993 34.601 32.500 0.180 0.000 1.170 14 K HN 0.811 nan 8.250 nan 0.000 0.443 15 K N 1.030 121.681 120.400 0.418 0.000 2.181 15 K HA 0.108 4.428 4.320 -0.000 0.000 0.239 15 K C 0.582 177.226 176.600 0.073 0.000 1.073 15 K CA 0.821 57.248 56.287 0.233 0.000 0.839 15 K CB 0.460 33.069 32.500 0.181 0.000 1.116 15 K HN 0.849 nan 8.250 nan 0.000 0.518 16 T N -3.663 110.871 114.554 -0.034 0.000 2.605 16 T HA 0.300 4.650 4.350 -0.000 0.000 0.216 16 T C 0.769 175.447 174.700 -0.037 0.000 0.812 16 T CA -0.258 61.829 62.100 -0.021 0.000 1.352 16 T CB 0.438 69.290 68.868 -0.027 0.000 1.694 16 T HN 0.438 nan 8.240 nan 0.000 0.440 17 G N 0.606 109.381 108.800 -0.041 0.000 3.702 17 G HA2 0.533 4.493 3.960 -0.000 0.000 0.288 17 G HA3 0.533 4.493 3.960 -0.000 0.000 0.288 17 G C -0.152 174.714 174.900 -0.057 0.000 1.193 17 G CA -0.017 45.060 45.100 -0.038 0.000 0.952 17 G HN 0.750 nan 8.290 nan 0.000 0.544 18 K N -2.393 117.952 120.400 -0.093 0.000 2.809 18 K HA 0.402 4.722 4.320 -0.000 0.000 0.293 18 K C 1.248 177.721 176.600 -0.211 0.000 1.061 18 K CA 0.127 56.344 56.287 -0.117 0.000 0.837 18 K CB -0.330 32.114 32.500 -0.092 0.000 1.524 18 K HN 0.065 nan 8.250 nan 0.000 0.370 19 G N 0.414 109.079 108.800 -0.225 0.000 2.517 19 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.222 19 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.222 19 G C 0.730 175.233 174.900 -0.662 0.000 1.109 19 G CA 0.838 45.720 45.100 -0.364 0.000 0.746 19 G HN 0.769 nan 8.290 nan 0.000 0.576 20 G N -1.269 107.281 108.800 -0.417 0.000 2.670 20 G HA2 0.252 4.212 3.960 -0.000 0.000 0.233 20 G HA3 0.252 4.212 3.960 -0.000 0.000 0.233 20 G C 0.047 174.626 174.900 -0.535 0.000 1.251 20 G CA -0.368 44.525 45.100 -0.345 0.000 0.849 20 G HN 0.209 nan 8.290 nan 0.000 0.588 21 F N -0.734 119.256 119.950 0.068 0.000 2.856 21 F HA 0.328 4.855 4.527 0.000 0.000 0.338 21 F C 1.024 176.948 175.800 0.206 0.000 1.100 21 F CA -0.526 57.547 58.000 0.122 0.000 1.150 21 F CB 0.550 39.593 39.000 0.071 0.000 1.101 21 F HN 0.407 nan 8.300 nan 0.000 0.548 22 K N 2.351 122.931 120.400 0.299 0.000 5.502 22 K HA -0.250 4.070 4.320 -0.000 0.000 0.379 22 K C -0.157 176.572 176.600 0.215 0.000 0.908 22 K CA 0.471 56.863 56.287 0.174 0.000 1.130 22 K CB -0.871 31.690 32.500 0.102 0.000 1.893 22 K HN 0.689 nan 8.250 nan 0.000 0.379 23 H N -0.021 119.197 119.070 0.247 0.000 3.039 23 H HA 0.500 5.056 4.556 -0.000 0.000 0.234 23 H C 0.738 176.139 175.328 0.122 0.000 1.570 23 H CA -0.773 55.389 56.048 0.190 0.000 1.674 23 H CB 0.492 30.404 29.762 0.251 0.000 1.538 23 H HN 0.136 nan 8.280 nan 0.000 0.963 24 K N -0.916 119.614 120.400 0.218 0.000 2.552 24 K HA 0.293 4.613 4.320 -0.000 0.000 0.288 24 K C -0.554 176.234 176.600 0.314 0.000 0.976 24 K CA -0.542 55.853 56.287 0.180 0.000 1.407 24 K CB 0.291 32.859 32.500 0.113 0.000 1.832 24 K HN 0.707 nan 8.250 nan 0.000 0.806 25 H N -0.567 118.572 119.070 0.115 0.000 3.096 25 H HA 0.262 4.818 4.556 -0.000 0.000 0.335 25 H C -0.777 174.601 175.328 0.083 0.000 0.990 25 H CA -0.535 55.586 56.048 0.122 0.000 1.393 25 H CB 1.742 31.550 29.762 0.077 0.000 1.742 25 H HN 0.686 nan 8.280 nan 0.000 0.501 26 A N 2.528 125.415 122.820 0.112 0.000 2.433 26 A HA 0.005 4.325 4.320 -0.000 0.000 0.250 26 A C 0.975 178.623 177.584 0.108 0.000 1.113 26 A CA 0.470 52.557 52.037 0.083 0.000 0.794 26 A CB -0.042 18.984 19.000 0.044 0.000 1.067 26 A HN 1.068 nan 8.150 nan 0.000 0.510 27 N N -1.918 116.836 118.700 0.091 0.000 2.756 27 N HA -0.136 4.604 4.740 -0.000 0.000 0.248 27 N C -0.929 174.637 175.510 0.092 0.000 1.062 27 N CA 0.799 53.906 53.050 0.093 0.000 0.696 27 N CB -0.765 37.776 38.487 0.089 0.000 0.946 27 N HN 0.673 nan 8.380 nan 0.000 0.548 28 L N 0.826 122.098 121.223 0.081 0.000 2.635 28 L HA 0.258 4.598 4.340 -0.000 0.000 0.251 28 L C 0.264 177.146 176.870 0.021 0.000 1.056 28 L CA -0.209 54.665 54.840 0.056 0.000 0.936 28 L CB 0.414 42.509 42.059 0.059 0.000 1.162 28 L HN 0.463 nan 8.230 nan 0.000 0.481 29 R N -1.187 119.315 120.500 0.004 0.000 2.159 29 R HA 0.104 4.444 4.340 -0.000 0.000 0.060 29 R C -0.197 176.021 176.300 -0.136 0.000 0.598 29 R CA -0.312 55.740 56.100 -0.079 0.000 1.567 29 R CB -0.191 30.026 30.300 -0.137 0.000 0.980 29 R HN 0.502 nan 8.270 nan 0.000 0.524 30 H N 1.105 120.182 119.070 0.011 0.000 4.661 30 H HA 0.515 5.071 4.556 -0.000 0.000 0.141 30 H C 0.066 175.400 175.328 0.009 0.000 1.436 30 H CA -0.144 55.909 56.048 0.009 0.000 1.052 30 H CB 0.418 30.185 29.762 0.009 0.000 1.383 30 H HN -0.143 nan 8.280 nan 0.000 0.422 31 I N 2.647 123.336 120.570 0.199 0.000 2.587 31 I HA -0.085 4.085 4.170 -0.000 0.000 0.284 31 I C -0.030 176.131 176.117 0.074 0.000 1.134 31 I CA 0.926 62.281 61.300 0.092 0.000 1.410 31 I CB 0.368 38.400 38.000 0.052 0.000 1.392 31 I HN 0.348 nan 8.210 nan 0.000 0.545 32 L N 4.864 126.118 121.223 0.052 0.000 3.410 32 L HA 0.067 4.407 4.340 -0.000 0.000 0.309 32 L C 1.604 178.492 176.870 0.029 0.000 1.254 32 L CA 0.089 54.953 54.840 0.040 0.000 1.048 32 L CB 0.543 42.622 42.059 0.033 0.000 1.442 32 L HN 0.674 nan 8.230 nan 0.000 0.615 33 T N 0.691 115.262 114.554 0.028 0.000 2.809 33 T HA -0.109 4.241 4.350 -0.000 0.000 0.260 33 T C 1.797 176.509 174.700 0.019 0.000 1.039 33 T CA 1.814 63.926 62.100 0.021 0.000 1.141 33 T CB 0.201 69.081 68.868 0.019 0.000 0.869 33 T HN 0.451 nan 8.240 nan 0.000 0.437 34 K N 0.593 121.005 120.400 0.020 0.000 2.296 34 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 34 K C 0.682 177.294 176.600 0.020 0.000 1.048 34 K CA 0.405 56.702 56.287 0.018 0.000 0.966 34 K CB 0.019 32.529 32.500 0.016 0.000 0.754 34 K HN 0.120 nan 8.250 nan 0.000 0.466 35 K N 1.997 122.412 120.400 0.025 0.000 2.451 35 K HA 0.127 4.447 4.320 -0.000 0.000 0.280 35 K C 0.018 176.633 176.600 0.026 0.000 1.020 35 K CA 0.171 56.475 56.287 0.028 0.000 1.008 35 K CB 0.856 33.376 32.500 0.034 0.000 0.917 35 K HN 0.270 nan 8.250 nan 0.000 0.478 36 A N 2.550 125.387 122.820 0.027 0.000 2.462 36 A HA 0.060 4.380 4.320 -0.000 0.000 0.243 36 A C 1.652 179.254 177.584 0.031 0.000 1.076 36 A CA 0.064 52.117 52.037 0.027 0.000 0.773 36 A CB 0.110 19.126 19.000 0.027 0.000 1.010 36 A HN 0.838 nan 8.150 nan 0.000 0.493 37 T N 0.439 115.009 114.554 0.026 0.000 2.699 37 T HA -0.262 4.088 4.350 -0.000 0.000 0.268 37 T C 1.736 176.458 174.700 0.037 0.000 1.036 37 T CA 1.761 63.875 62.100 0.023 0.000 1.147 37 T CB -0.358 68.519 68.868 0.015 0.000 0.862 37 T HN 0.755 nan 8.240 nan 0.000 0.446 38 K N 1.442 121.875 120.400 0.055 0.000 1.969 38 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 38 K C 2.696 179.391 176.600 0.159 0.000 1.048 38 K CA 1.573 57.925 56.287 0.109 0.000 0.948 38 K CB -0.416 32.143 32.500 0.098 0.000 0.726 38 K HN 0.340 nan 8.250 nan 0.000 0.442 39 R N 0.768 121.328 120.500 0.100 0.000 2.204 39 R HA -0.186 4.154 4.340 -0.000 0.000 0.253 39 R C 1.888 178.242 176.300 0.091 0.000 1.172 39 R CA 1.987 58.137 56.100 0.084 0.000 0.994 39 R CB 0.022 30.350 30.300 0.048 0.000 0.874 39 R HN 0.271 nan 8.270 nan 0.000 0.462 40 K N -0.651 119.789 120.400 0.067 0.000 2.128 40 K HA -0.000 4.320 4.320 -0.000 0.000 0.202 40 K C 2.120 178.726 176.600 0.010 0.000 1.050 40 K CA 0.208 56.517 56.287 0.037 0.000 0.966 40 K CB -0.135 32.379 32.500 0.023 0.000 0.759 40 K HN -0.001 nan 8.250 nan 0.000 0.454 41 R N 1.076 121.576 120.500 0.001 0.000 2.249 41 R HA -0.132 4.208 4.340 -0.000 0.000 0.230 41 R C 0.861 177.068 176.300 -0.155 0.000 1.121 41 R CA 1.584 57.638 56.100 -0.077 0.000 0.997 41 R CB -0.176 30.069 30.300 -0.093 0.000 0.867 41 R HN 0.373 nan 8.270 nan 0.000 0.465 42 H N -1.527 117.510 119.070 -0.055 0.000 2.563 42 H HA 0.096 4.652 4.556 -0.000 0.000 0.264 42 H C 0.574 175.806 175.328 -0.160 0.000 0.957 42 H CA 0.245 56.248 56.048 -0.076 0.000 1.173 42 H CB 0.570 30.309 29.762 -0.038 0.000 1.420 42 H HN -0.011 nan 8.280 nan 0.000 0.551 43 L N -0.148 121.034 121.223 -0.068 0.000 2.667 43 L HA 0.187 4.527 4.340 -0.000 0.000 0.232 43 L C 1.717 178.428 176.870 -0.265 0.000 1.138 43 L CA 0.685 55.381 54.840 -0.240 0.000 0.921 43 L CB 0.003 42.039 42.059 -0.039 0.000 1.180 43 L HN 0.114 nan 8.230 nan 0.000 0.487 44 R N 0.070 120.461 120.500 -0.181 0.000 2.075 44 R HA 0.137 4.477 4.340 -0.000 0.000 0.220 44 R C -1.178 175.040 176.300 -0.136 0.000 1.118 44 R CA 0.031 56.055 56.100 -0.126 0.000 0.986 44 R CB -1.027 29.221 30.300 -0.086 0.000 0.884 44 R HN 0.257 nan 8.270 nan 0.000 0.439 45 P HA -0.002 nan 4.420 nan 0.000 0.268 45 P C -1.343 175.884 177.300 -0.123 0.000 1.208 45 P CA 0.411 63.446 63.100 -0.109 0.000 0.777 45 P CB 0.563 32.208 31.700 -0.092 0.000 0.875 46 K N 0.478 120.849 120.400 -0.048 0.000 2.376 46 K HA 0.776 5.096 4.320 -0.000 0.000 0.257 46 K C -0.605 175.970 176.600 -0.042 0.000 0.939 46 K CA -0.827 55.453 56.287 -0.011 0.000 0.809 46 K CB 1.906 34.403 32.500 -0.005 0.000 1.121 46 K HN 0.430 nan 8.250 nan 0.000 0.425 47 A N 3.526 126.299 122.820 -0.079 0.000 2.352 47 A HA 0.826 5.146 4.320 -0.000 0.000 0.299 47 A C -0.171 177.275 177.584 -0.229 0.000 1.160 47 A CA -1.038 50.951 52.037 -0.079 0.000 0.933 47 A CB 0.596 19.624 19.000 0.047 0.000 1.387 47 A HN 0.878 nan 8.150 nan 0.000 0.487 48 M N 0.137 119.760 119.600 0.040 0.000 2.753 48 M HA 0.641 5.121 4.480 -0.000 0.000 0.299 48 M C 0.258 176.802 176.300 0.406 0.000 1.219 48 M CA -0.672 54.787 55.300 0.265 0.000 0.900 48 M CB 0.232 32.927 32.600 0.158 0.000 1.628 48 M HN 0.929 nan 8.290 nan 0.000 0.502 49 V N 0.728 120.861 119.914 0.365 0.000 3.376 49 V HA 0.516 4.636 4.120 -0.000 0.000 0.303 49 V C 0.106 176.256 176.094 0.093 0.000 1.100 49 V CA -0.153 62.240 62.300 0.155 0.000 1.126 49 V CB 0.801 32.649 31.823 0.041 0.000 1.085 49 V HN 1.027 nan 8.190 nan 0.000 0.480 50 S N 0.900 116.627 115.700 0.046 0.000 2.532 50 S HA 0.522 4.992 4.470 -0.000 0.000 0.256 50 S C 0.075 174.681 174.600 0.010 0.000 1.298 50 S CA -0.152 58.067 58.200 0.032 0.000 1.166 50 S CB 0.931 64.154 63.200 0.037 0.000 1.022 50 S HN 1.227 nan 8.310 nan 0.000 0.480 51 K N 2.737 123.139 120.400 0.003 0.000 10.611 51 K HA -0.324 3.996 4.320 -0.000 0.000 0.501 51 K C 1.768 178.364 176.600 -0.006 0.000 0.444 51 K CA 2.546 58.831 56.287 -0.005 0.000 1.786 51 K CB -1.868 30.630 32.500 -0.004 0.000 0.803 51 K HN 0.781 nan 8.250 nan 0.000 1.210 52 G N -0.005 108.792 108.800 -0.005 0.000 2.556 52 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 52 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 52 G C 1.073 175.964 174.900 -0.014 0.000 1.156 52 G CA 1.827 46.922 45.100 -0.008 0.000 0.766 52 G HN 0.647 nan 8.290 nan 0.000 0.583 53 D N 0.020 120.409 120.400 -0.018 0.000 2.194 53 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 53 D C 2.409 178.682 176.300 -0.045 0.000 0.964 53 D CA 0.371 54.350 54.000 -0.035 0.000 0.846 53 D CB -0.388 40.385 40.800 -0.044 0.000 0.962 53 D HN 0.253 nan 8.370 nan 0.000 0.490 54 L N 1.643 122.854 121.223 -0.021 0.000 1.997 54 L HA -0.137 4.203 4.340 -0.000 0.000 0.216 54 L C 2.244 179.119 176.870 0.008 0.000 1.074 54 L CA 2.343 57.187 54.840 0.007 0.000 0.763 54 L CB -1.071 40.992 42.059 0.007 0.000 0.890 54 L HN 0.095 nan 8.230 nan 0.000 0.434 55 G N -1.120 107.677 108.800 -0.004 0.000 2.479 55 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 55 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 55 G C 1.367 176.258 174.900 -0.015 0.000 1.115 55 G CA 1.107 46.205 45.100 -0.004 0.000 0.757 55 G HN 0.373 nan 8.290 nan 0.000 0.560 56 L N 0.176 121.378 121.223 -0.035 0.000 2.022 56 L HA 0.094 4.434 4.340 -0.000 0.000 0.204 56 L C 3.047 179.870 176.870 -0.079 0.000 1.076 56 L CA 0.753 55.565 54.840 -0.047 0.000 0.749 56 L CB -1.135 40.894 42.059 -0.049 0.000 0.903 56 L HN 0.051 nan 8.230 nan 0.000 0.439 57 V N 0.117 119.936 119.914 -0.159 0.000 2.453 57 V HA -0.294 3.826 4.120 -0.000 0.000 0.252 57 V C 2.415 178.377 176.094 -0.220 0.000 1.068 57 V CA 1.559 63.679 62.300 -0.300 0.000 1.070 57 V CB -0.548 30.837 31.823 -0.729 0.000 0.664 57 V HN 0.367 nan 8.190 nan 0.000 0.461 58 I N 0.359 120.895 120.570 -0.056 0.000 2.454 58 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 58 I C 2.454 178.573 176.117 0.004 0.000 1.156 58 I CA 1.436 62.765 61.300 0.050 0.000 1.433 58 I CB -0.472 37.591 38.000 0.106 0.000 1.082 58 I HN 0.338 nan 8.210 nan 0.000 0.432 59 A N -0.489 122.319 122.820 -0.019 0.000 2.030 59 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 59 A C 2.386 179.961 177.584 -0.016 0.000 1.164 59 A CA 0.559 52.589 52.037 -0.011 0.000 0.697 59 A CB -0.754 18.240 19.000 -0.010 0.000 0.827 59 A HN 0.468 nan 8.150 nan 0.000 0.457 60 C N -0.744 118.530 119.300 -0.044 0.000 2.413 60 C HA 0.008 4.468 4.460 -0.000 0.000 0.276 60 C C 0.922 175.902 174.990 -0.016 0.000 1.236 60 C CA 1.081 60.078 59.018 -0.034 0.000 1.735 60 C CB -1.195 26.509 27.740 -0.059 0.000 2.031 60 C HN 0.645 nan 8.230 nan 0.000 0.474 61 L N -2.895 118.304 121.223 -0.041 0.000 2.529 61 L HA 0.440 4.780 4.340 -0.000 0.000 0.246 61 L C -2.076 174.818 176.870 0.040 0.000 1.394 61 L CA -1.494 53.346 54.840 0.000 0.000 0.906 61 L CB -0.704 41.325 42.059 -0.049 0.000 1.170 61 L HN -0.143 nan 8.230 nan 0.000 0.501 62 P HA -0.194 nan 4.420 nan 0.000 0.214 62 P C 1.186 178.494 177.300 0.012 0.000 1.169 62 P CA 1.796 64.908 63.100 0.020 0.000 0.908 62 P CB 0.066 31.769 31.700 0.005 0.000 0.791 63 Y N -0.061 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