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 3ofz_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 0.000 177.334 177.300 0.056 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 K N 0.945 121.388 120.400 0.072 0.000 2.530 2 K HA 0.090 4.410 4.320 0.000 0.000 0.280 2 K C 0.177 176.865 176.600 0.146 0.000 1.004 2 K CA 0.234 56.602 56.287 0.134 0.000 1.071 2 K CB -0.018 32.539 32.500 0.096 0.000 0.876 2 K HN 0.297 nan 8.250 nan 0.000 0.487 3 I N 4.350 125.036 120.570 0.192 0.000 2.742 3 I HA -0.115 4.055 4.170 0.000 0.000 0.287 3 I C 0.896 177.148 176.117 0.225 0.000 1.186 3 I CA 0.571 61.960 61.300 0.149 0.000 1.417 3 I CB 0.130 38.164 38.000 0.057 0.000 1.377 3 I HN 0.387 nan 8.210 nan 0.000 0.556 4 K N 3.829 124.303 120.400 0.123 0.000 2.219 4 K HA 0.203 4.523 4.320 0.000 0.000 0.258 4 K C 0.304 176.975 176.600 0.119 0.000 1.008 4 K CA -0.191 56.158 56.287 0.103 0.000 0.928 4 K CB 0.772 33.305 32.500 0.054 0.000 0.983 4 K HN 0.637 nan 8.250 nan 0.000 0.484 5 T N -1.054 113.566 114.554 0.109 0.000 2.824 5 T HA 0.194 4.544 4.350 0.000 0.000 0.280 5 T C -0.142 174.594 174.700 0.061 0.000 0.995 5 T CA -0.947 61.217 62.100 0.106 0.000 1.009 5 T CB 0.959 69.916 68.868 0.149 0.000 0.955 5 T HN 0.178 nan 8.240 nan 0.000 0.452 6 V N 6.970 126.910 119.914 0.043 0.000 2.529 6 V HA 0.009 4.129 4.120 0.000 0.000 0.249 6 V C 1.951 178.071 176.094 0.043 0.000 1.021 6 V CA -0.098 62.220 62.300 0.030 0.000 1.203 6 V CB -1.119 30.711 31.823 0.012 0.000 1.136 6 V HN 0.796 nan 8.190 nan 0.000 0.474 7 R N 3.928 124.451 120.500 0.039 0.000 2.139 7 R HA -0.140 4.200 4.340 0.000 0.000 0.243 7 R C 2.235 178.563 176.300 0.046 0.000 1.145 7 R CA 1.517 57.641 56.100 0.041 0.000 0.976 7 R CB -0.979 29.338 30.300 0.028 0.000 0.866 7 R HN 0.751 nan 8.270 nan 0.000 0.449 8 G N -0.229 108.596 108.800 0.042 0.000 2.396 8 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 8 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 8 G C 1.589 176.534 174.900 0.076 0.000 1.166 8 G CA 0.730 45.856 45.100 0.043 0.000 0.793 8 G HN 0.408 nan 8.290 nan 0.000 0.533 9 A N 1.406 124.286 122.820 0.100 0.000 1.927 9 A HA 0.092 4.412 4.320 0.000 0.000 0.220 9 A C 2.729 180.459 177.584 0.243 0.000 1.185 9 A CA 2.516 54.670 52.037 0.195 0.000 0.639 9 A CB -0.811 18.242 19.000 0.089 0.000 0.820 9 A HN 0.891 nan 8.150 nan 0.000 0.451 10 A N -0.718 122.193 122.820 0.151 0.000 2.168 10 A HA -0.015 4.305 4.320 0.000 0.000 0.215 10 A C 1.738 179.392 177.584 0.116 0.000 1.152 10 A CA 1.284 53.411 52.037 0.151 0.000 0.716 10 A CB -0.291 18.777 19.000 0.113 0.000 0.794 10 A HN 0.586 nan 8.150 nan 0.000 0.465 11 K N -0.915 119.532 120.400 0.078 0.000 2.410 11 K HA 0.214 4.534 4.320 0.000 0.000 0.200 11 K C 1.000 177.598 176.600 -0.004 0.000 1.023 11 K CA 0.076 56.385 56.287 0.037 0.000 1.149 11 K CB 0.362 32.875 32.500 0.021 0.000 0.859 11 K HN 0.355 nan 8.250 nan 0.000 0.514 12 R N -0.789 119.700 120.500 -0.018 0.000 2.573 12 R HA 0.220 4.560 4.340 0.000 0.000 0.224 12 R C -0.250 175.801 176.300 -0.415 0.000 0.904 12 R CA -0.010 55.949 56.100 -0.236 0.000 0.995 12 R CB 0.642 30.733 30.300 -0.347 0.000 1.430 12 R HN -0.047 nan 8.270 nan 0.000 0.631 13 F N 0.593 120.595 119.950 0.087 0.000 2.575 13 F HA 0.536 5.063 4.527 -0.000 0.000 0.330 13 F C 0.030 175.972 175.800 0.236 0.000 1.056 13 F CA -0.867 57.239 58.000 0.176 0.000 0.964 13 F CB 1.456 40.525 39.000 0.114 0.000 1.258 13 F HN -0.448 nan 8.300 nan 0.000 0.484 14 K N 2.252 122.971 120.400 0.532 0.000 2.616 14 K HA 0.198 4.518 4.320 0.000 0.000 0.255 14 K C -1.306 175.355 176.600 0.103 0.000 0.995 14 K CA -0.720 55.741 56.287 0.290 0.000 0.860 14 K CB 1.881 34.468 32.500 0.144 0.000 1.264 14 K HN 0.644 nan 8.250 nan 0.000 0.451 15 K N 1.738 122.059 120.400 -0.131 0.000 2.485 15 K HA 0.048 4.368 4.320 0.000 0.000 0.277 15 K C 0.161 176.584 176.600 -0.295 0.000 0.990 15 K CA 0.609 56.547 56.287 -0.581 0.000 0.994 15 K CB 0.478 32.729 32.500 -0.415 0.000 0.906 15 K HN 0.711 nan 8.250 nan 0.000 0.488 16 T N -0.085 114.282 114.554 -0.312 0.000 2.841 16 T HA 0.421 4.771 4.350 0.000 0.000 0.276 16 T C 1.418 176.044 174.700 -0.123 0.000 1.003 16 T CA -0.416 61.593 62.100 -0.153 0.000 0.995 16 T CB 1.228 70.037 68.868 -0.099 0.000 1.260 16 T HN 0.479 nan 8.240 nan 0.000 0.581 17 G N 0.237 108.992 108.800 -0.075 0.000 2.545 17 G HA2 -0.226 3.734 3.960 0.000 0.000 0.222 17 G HA3 -0.226 3.734 3.960 0.000 0.000 0.222 17 G C 1.116 175.981 174.900 -0.058 0.000 1.126 17 G CA 0.859 45.925 45.100 -0.056 0.000 0.754 17 G HN 0.757 nan 8.290 nan 0.000 0.583 18 K N -0.704 119.656 120.400 -0.066 0.000 2.438 18 K HA 0.378 4.698 4.320 0.000 0.000 0.205 18 K C 1.280 177.837 176.600 -0.071 0.000 1.033 18 K CA 0.334 56.589 56.287 -0.054 0.000 1.089 18 K CB 1.062 33.543 32.500 -0.032 0.000 0.857 18 K HN 0.343 nan 8.250 nan 0.000 0.522 19 G N 0.950 109.671 108.800 -0.131 0.000 2.195 19 G HA2 -0.231 3.729 3.960 0.000 0.000 0.224 19 G HA3 -0.231 3.729 3.960 0.000 0.000 0.224 19 G C 0.572 175.315 174.900 -0.260 0.000 0.990 19 G CA -0.319 44.670 45.100 -0.185 0.000 0.639 19 G HN 0.467 nan 8.290 nan 0.000 0.514 20 G N -0.962 107.741 108.800 -0.161 0.000 2.529 20 G HA2 0.489 4.449 3.960 0.000 0.000 0.277 20 G HA3 0.489 4.449 3.960 0.000 0.000 0.277 20 G C 0.530 175.286 174.900 -0.240 0.000 1.383 20 G CA 0.452 45.526 45.100 -0.045 0.000 1.050 20 G HN 0.317 nan 8.290 nan 0.000 0.526 21 F N -0.593 119.410 119.950 0.088 0.000 2.455 21 F HA 0.288 4.815 4.527 0.000 0.000 0.278 21 F C 0.794 176.696 175.800 0.171 0.000 0.887 21 F CA 0.694 58.789 58.000 0.157 0.000 1.104 21 F CB 0.355 39.489 39.000 0.223 0.000 0.949 21 F HN 0.549 nan 8.300 nan 0.000 0.750 22 K N 1.703 122.287 120.400 0.307 0.000 7.265 22 K HA -0.224 4.096 4.320 0.000 0.000 0.656 22 K C -1.724 174.939 176.600 0.106 0.000 2.578 22 K CA 1.033 57.368 56.287 0.080 0.000 1.945 22 K CB -1.514 31.000 32.500 0.024 0.000 2.193 22 K HN 0.649 nan 8.250 nan 0.000 0.248 23 H N 0.501 119.534 119.070 -0.061 0.000 2.918 23 H HA 0.584 5.140 4.556 0.000 0.000 0.303 23 H C -1.499 173.687 175.328 -0.236 0.000 1.380 23 H CA -0.995 54.924 56.048 -0.215 0.000 1.134 23 H CB 0.908 30.434 29.762 -0.393 0.000 1.842 23 H HN 0.726 nan 8.280 nan 0.000 0.533 24 K N 0.693 121.084 120.400 -0.014 0.000 2.144 24 K HA 0.182 4.502 4.320 0.000 0.000 0.270 24 K C -0.601 176.037 176.600 0.064 0.000 1.005 24 K CA -0.657 55.612 56.287 -0.030 0.000 0.932 24 K CB 0.461 32.954 32.500 -0.011 0.000 1.021 24 K HN 0.627 nan 8.250 nan 0.000 0.462 25 H N 0.971 120.095 119.070 0.090 0.000 2.732 25 H HA 0.123 4.679 4.556 0.000 0.000 0.351 25 H C -0.112 175.259 175.328 0.072 0.000 1.090 25 H CA 0.014 56.128 56.048 0.109 0.000 1.431 25 H CB 1.373 31.174 29.762 0.066 0.000 1.447 25 H HN 0.684 nan 8.280 nan 0.000 0.582 26 A N 2.219 125.156 122.820 0.195 0.000 2.302 26 A HA 0.290 4.610 4.320 0.000 0.000 0.285 26 A C 0.712 178.360 177.584 0.106 0.000 1.105 26 A CA -0.178 51.923 52.037 0.107 0.000 0.816 26 A CB 0.215 19.254 19.000 0.065 0.000 1.067 26 A HN 1.069 nan 8.150 nan 0.000 0.489 27 N N -1.806 116.941 118.700 0.080 0.000 2.984 27 N HA -0.147 4.593 4.740 0.000 0.000 0.199 27 N C -0.479 175.072 175.510 0.068 0.000 0.934 27 N CA 0.590 53.683 53.050 0.073 0.000 1.043 27 N CB -0.755 37.769 38.487 0.062 0.000 1.015 27 N HN 0.444 nan 8.380 nan 0.000 0.557 28 L N 1.123 122.390 121.223 0.073 0.000 3.154 28 L HA 0.365 4.705 4.340 0.000 0.000 0.266 28 L C 0.956 177.865 176.870 0.065 0.000 1.300 28 L CA 0.471 55.348 54.840 0.060 0.000 1.028 28 L CB 0.190 42.285 42.059 0.060 0.000 1.412 28 L HN 0.110 nan 8.230 nan 0.000 0.564 29 R N -0.956 119.598 120.500 0.089 0.000 2.531 29 R HA 0.294 4.634 4.340 0.000 0.000 0.316 29 R C -0.406 176.005 176.300 0.185 0.000 0.955 29 R CA -0.052 56.107 56.100 0.098 0.000 1.120 29 R CB 0.312 30.650 30.300 0.062 0.000 1.361 29 R HN 0.440 nan 8.270 nan 0.000 0.534 30 H N -0.745 118.330 119.070 0.008 0.000 2.929 30 H HA 0.004 4.560 4.556 0.000 0.000 0.268 30 H C -1.235 174.095 175.328 0.005 0.000 1.333 30 H CA -0.371 55.680 56.048 0.006 0.000 1.422 30 H CB 0.717 30.483 29.762 0.006 0.000 1.897 30 H HN -0.016 nan 8.280 nan 0.000 0.491 31 I N 3.671 123.926 120.570 -0.525 0.000 3.061 31 I HA -0.273 3.897 4.170 0.000 0.000 0.126 31 I C -0.499 175.548 176.117 -0.116 0.000 0.923 31 I CA 1.163 62.275 61.300 -0.313 0.000 2.772 31 I CB -1.051 36.763 38.000 -0.309 0.000 0.844 31 I HN 0.554 nan 8.210 nan 0.000 0.349 32 L N 3.670 124.844 121.223 -0.081 0.000 2.717 32 L HA 0.080 4.420 4.340 0.000 0.000 0.239 32 L C 1.906 178.754 176.870 -0.035 0.000 1.086 32 L CA 0.704 55.521 54.840 -0.038 0.000 0.897 32 L CB -0.233 41.814 42.059 -0.020 0.000 1.214 32 L HN 0.669 nan 8.230 nan 0.000 0.508 33 T N 1.070 115.598 114.554 -0.043 0.000 2.737 33 T HA -0.233 4.117 4.350 0.000 0.000 0.269 33 T C 1.860 176.542 174.700 -0.029 0.000 1.040 33 T CA 2.087 64.166 62.100 -0.034 0.000 1.142 33 T CB -0.019 68.828 68.868 -0.035 0.000 0.861 33 T HN 0.401 nan 8.240 nan 0.000 0.456 34 K N 0.535 120.916 120.400 -0.032 0.000 2.296 34 K HA 0.027 4.347 4.320 0.000 0.000 0.200 34 K C 0.582 177.170 176.600 -0.020 0.000 1.048 34 K CA 0.514 56.786 56.287 -0.025 0.000 0.966 34 K CB 0.017 32.502 32.500 -0.025 0.000 0.754 34 K HN 0.255 nan 8.250 nan 0.000 0.466 35 K N 1.432 121.819 120.400 -0.021 0.000 2.258 35 K HA 0.248 4.568 4.320 0.000 0.000 0.264 35 K C -0.185 176.402 176.600 -0.021 0.000 1.007 35 K CA -0.277 56.000 56.287 -0.017 0.000 0.941 35 K CB 1.060 33.552 32.500 -0.014 0.000 0.966 35 K HN 0.181 nan 8.250 nan 0.000 0.480 36 A N 1.805 124.612 122.820 -0.022 0.000 2.425 36 A HA 0.074 4.394 4.320 0.000 0.000 0.249 36 A C 1.099 178.657 177.584 -0.043 0.000 1.084 36 A CA -0.293 51.726 52.037 -0.030 0.000 0.781 36 A CB 0.224 19.207 19.000 -0.027 0.000 1.019 36 A HN 0.799 nan 8.150 nan 0.000 0.490 37 T N 1.415 115.941 114.554 -0.048 0.000 2.720 37 T HA -0.179 4.171 4.350 0.000 0.000 0.268 37 T C 1.941 176.581 174.700 -0.100 0.000 1.037 37 T CA 1.826 63.890 62.100 -0.061 0.000 1.144 37 T CB -0.253 68.582 68.868 -0.054 0.000 0.864 37 T HN 0.791 nan 8.240 nan 0.000 0.444 38 K N 1.350 121.681 120.400 -0.115 0.000 1.988 38 K HA -0.259 4.061 4.320 0.000 0.000 0.221 38 K C 2.427 178.898 176.600 -0.215 0.000 1.053 38 K CA 1.962 58.130 56.287 -0.197 0.000 0.959 38 K CB -0.271 32.151 32.500 -0.129 0.000 0.728 38 K HN 0.142 nan 8.250 nan 0.000 0.447 39 R N 0.750 121.193 120.500 -0.095 0.000 2.159 39 R HA -0.236 4.104 4.340 0.000 0.000 0.252 39 R C 2.121 178.388 176.300 -0.055 0.000 1.144 39 R CA 2.643 58.718 56.100 -0.041 0.000 0.961 39 R CB -0.141 30.148 30.300 -0.019 0.000 0.877 39 R HN 0.287 nan 8.270 nan 0.000 0.444 40 K N -0.475 119.886 120.400 -0.064 0.000 2.062 40 K HA -0.137 4.183 4.320 0.000 0.000 0.205 40 K C 2.274 178.838 176.600 -0.061 0.000 1.051 40 K CA 1.335 57.594 56.287 -0.047 0.000 0.941 40 K CB -0.211 32.268 32.500 -0.034 0.000 0.719 40 K HN 0.218 nan 8.250 nan 0.000 0.440 41 R N 0.954 121.385 120.500 -0.114 0.000 2.103 41 R HA -0.197 4.143 4.340 0.000 0.000 0.242 41 R C 1.602 177.854 176.300 -0.079 0.000 1.142 41 R CA 1.861 57.886 56.100 -0.126 0.000 0.960 41 R CB -0.295 29.883 30.300 -0.203 0.000 0.858 41 R HN 0.430 nan 8.270 nan 0.000 0.439 42 H N -0.448 118.584 119.070 -0.063 0.000 2.495 42 H HA 0.029 4.585 4.556 -0.000 0.000 0.287 42 H C 1.877 177.089 175.328 -0.192 0.000 1.033 42 H CA 0.891 56.880 56.048 -0.100 0.000 1.307 42 H CB 0.219 29.916 29.762 -0.108 0.000 1.401 42 H HN 0.198 nan 8.280 nan 0.000 0.555 43 L N -0.038 121.143 121.223 -0.070 0.000 2.240 43 L HA -0.069 4.271 4.340 0.000 0.000 0.211 43 L C 2.418 179.323 176.870 0.058 0.000 1.106 43 L CA 0.534 55.278 54.840 -0.161 0.000 0.793 43 L CB -0.145 41.879 42.059 -0.058 0.000 0.927 43 L HN 0.232 nan 8.230 nan 0.000 0.446 44 R N 0.327 120.860 120.500 0.055 0.000 2.080 44 R HA -0.079 4.261 4.340 0.000 0.000 0.236 44 R C -1.240 175.129 176.300 0.115 0.000 1.137 44 R CA 0.763 56.908 56.100 0.076 0.000 0.943 44 R CB -1.594 28.730 30.300 0.039 0.000 0.846 44 R HN 0.292 nan 8.270 nan 0.000 0.431 45 P HA 0.004 nan 4.420 nan 0.000 0.269 45 P C -0.568 176.811 177.300 0.131 0.000 1.209 45 P CA 0.310 63.473 63.100 0.105 0.000 0.776 45 P CB 0.604 32.363 31.700 0.098 0.000 0.876 46 K N 1.030 121.439 120.400 0.016 0.000 2.284 46 K HA 0.576 4.896 4.320 0.000 0.000 0.243 46 K C 0.315 176.789 176.600 -0.210 0.000 1.075 46 K CA -0.203 56.012 56.287 -0.120 0.000 0.868 46 K CB -0.229 32.205 32.500 -0.110 0.000 1.157 46 K HN 0.708 nan 8.250 nan 0.000 0.512 47 A N 0.286 122.856 122.820 -0.418 0.000 2.565 47 A HA 0.384 4.704 4.320 0.000 0.000 0.298 47 A C -0.627 176.685 177.584 -0.453 0.000 1.062 47 A CA -0.851 50.917 52.037 -0.448 0.000 0.723 47 A CB 0.760 19.330 19.000 -0.716 0.000 1.282 47 A HN 0.426 nan 8.150 nan 0.000 0.400 48 M N 1.634 121.142 119.600 -0.154 0.000 2.232 48 M HA 0.239 4.719 4.480 0.000 0.000 0.321 48 M C 0.621 177.007 176.300 0.143 0.000 1.101 48 M CA -0.061 55.247 55.300 0.013 0.000 1.181 48 M CB 0.719 33.345 32.600 0.043 0.000 1.432 48 M HN 0.979 nan 8.290 nan 0.000 0.457 49 V N 2.455 122.552 119.914 0.306 0.000 2.509 49 V HA 0.413 4.533 4.120 0.000 0.000 0.284 49 V C 0.315 176.524 176.094 0.193 0.000 1.047 49 V CA -0.514 61.998 62.300 0.353 0.000 0.952 49 V CB 1.366 33.429 31.823 0.399 0.000 0.988 49 V HN 1.025 nan 8.190 nan 0.000 0.469 50 S N 5.006 120.798 115.700 0.152 0.000 2.608 50 S HA 0.308 4.778 4.470 0.000 0.000 0.261 50 S C 0.834 175.470 174.600 0.060 0.000 1.314 50 S CA -0.361 57.895 58.200 0.095 0.000 0.992 50 S CB 0.780 64.029 63.200 0.083 0.000 0.935 50 S HN 0.818 nan 8.310 nan 0.000 0.564 51 K N 1.458 121.885 120.400 0.045 0.000 2.103 51 K HA 0.015 4.335 4.320 0.000 0.000 0.207 51 K C 2.193 178.800 176.600 0.011 0.000 1.048 51 K CA 1.677 57.981 56.287 0.029 0.000 0.930 51 K CB -1.188 31.327 32.500 0.024 0.000 0.716 51 K HN 0.802 nan 8.250 nan 0.000 0.444 52 G N 0.639 109.444 108.800 0.008 0.000 2.402 52 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 52 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 52 G C 0.981 175.864 174.900 -0.028 0.000 1.162 52 G CA 0.897 45.992 45.100 -0.007 0.000 0.777 52 G HN 0.260 nan 8.290 nan 0.000 0.539 53 D N 0.154 120.536 120.400 -0.030 0.000 2.317 53 D HA -0.017 4.623 4.640 0.000 0.000 0.211 53 D C 2.339 178.558 176.300 -0.136 0.000 0.966 53 D CA -0.033 53.921 54.000 -0.077 0.000 0.876 53 D CB 0.050 40.817 40.800 -0.055 0.000 0.927 53 D HN 0.121 nan 8.370 nan 0.000 0.519 54 L N 1.625 122.800 121.223 -0.079 0.000 2.043 54 L HA -0.104 4.236 4.340 0.000 0.000 0.212 54 L C 2.313 179.105 176.870 -0.130 0.000 1.075 54 L CA 1.767 56.557 54.840 -0.083 0.000 0.752 54 L CB -1.185 40.882 42.059 0.014 0.000 0.891 54 L HN 0.049 nan 8.230 nan 0.000 0.432 55 G N -0.782 107.960 108.800 -0.096 0.000 2.421 55 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 55 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 55 G C 1.488 176.305 174.900 -0.139 0.000 1.171 55 G CA 0.887 45.931 45.100 -0.093 0.000 0.775 55 G HN 0.356 nan 8.290 nan 0.000 0.543 56 L N 0.588 121.714 121.223 -0.163 0.000 1.976 56 L HA -0.086 4.254 4.340 0.000 0.000 0.209 56 L C 3.107 179.806 176.870 -0.286 0.000 1.071 56 L CA 1.135 55.865 54.840 -0.184 0.000 0.746 56 L CB -1.549 40.412 42.059 -0.164 0.000 0.890 56 L HN 0.102 nan 8.230 nan 0.000 0.432 57 V N 0.651 120.288 119.914 -0.461 0.000 2.317 57 V HA -0.313 3.807 4.120 0.000 0.000 0.251 57 V C 2.548 178.291 176.094 -0.585 0.000 1.065 57 V CA 1.898 63.743 62.300 -0.757 0.000 1.049 57 V CB -0.491 30.553 31.823 -1.300 0.000 0.651 57 V HN 0.343 nan 8.190 nan 0.000 0.450 58 I N 0.358 120.681 120.570 -0.411 0.000 2.493 58 I HA -0.170 4.000 4.170 0.000 0.000 0.254 58 I C 2.562 178.595 176.117 -0.140 0.000 1.160 58 I CA 1.262 62.440 61.300 -0.203 0.000 1.445 58 I CB -0.553 37.407 38.000 -0.067 0.000 1.086 58 I HN 0.309 nan 8.210 nan 0.000 0.433 59 A N -0.325 122.405 122.820 -0.150 0.000 2.014 59 A HA -0.154 4.166 4.320 0.000 0.000 0.218 59 A C 2.322 179.845 177.584 -0.101 0.000 1.163 59 A CA 1.172 53.144 52.037 -0.108 0.000 0.652 59 A CB -0.781 18.162 19.000 -0.095 0.000 0.808 59 A HN 0.521 nan 8.150 nan 0.000 0.449 60 C N -1.221 117.995 119.300 -0.140 0.000 2.512 60 C HA 0.321 4.781 4.460 0.000 0.000 0.276 60 C C 0.957 175.912 174.990 -0.058 0.000 1.368 60 C CA -0.007 58.950 59.018 -0.101 0.000 1.755 60 C CB -0.936 26.722 27.740 -0.137 0.000 2.008 60 C HN 0.484 nan 8.230 nan 0.000 0.511 61 L N 1.826 123.000 121.223 -0.081 0.000 2.581 61 L HA 0.251 4.591 4.340 0.000 0.000 0.241 61 L C -1.588 175.304 176.870 0.037 0.000 1.265 61 L CA -0.897 53.955 54.840 0.020 0.000 0.954 61 L CB 0.458 42.547 42.059 0.050 0.000 1.269 61 L HN 0.059 nan 8.230 nan 0.000 0.475 62 P HA -0.121 nan 4.420 nan 0.000 0.229 62 P C 0.468 177.620 177.300 -0.247 0.000 1.160 62 P CA 1.064 64.067 63.100 -0.161 0.000 0.777 62 P CB 0.189 31.727 31.700 -0.269 0.000 0.814 63 Y N -0.525 119.803 120.300 0.045 0.000 2.696 63 Y 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