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 2z4l_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 0.026 0.000 0.726 2 K N 1.543 121.987 120.400 0.072 0.000 2.436 2 K HA 0.311 4.631 4.320 0.000 0.000 0.275 2 K C 0.612 177.302 176.600 0.150 0.000 0.999 2 K CA -0.381 55.989 56.287 0.139 0.000 0.980 2 K CB 0.739 33.310 32.500 0.118 0.000 0.919 2 K HN 0.332 nan 8.250 nan 0.000 0.484 3 I N 2.688 123.399 120.570 0.235 0.000 2.648 3 I HA -0.044 4.126 4.170 0.000 0.000 0.284 3 I C 0.753 176.992 176.117 0.203 0.000 1.153 3 I CA 0.185 61.596 61.300 0.184 0.000 1.426 3 I CB 0.167 38.247 38.000 0.133 0.000 1.381 3 I HN 0.278 nan 8.210 nan 0.000 0.571 4 K N 4.972 125.437 120.400 0.108 0.000 2.276 4 K HA 0.223 4.543 4.320 0.000 0.000 0.285 4 K C -0.103 176.550 176.600 0.088 0.000 1.062 4 K CA -0.407 55.926 56.287 0.076 0.000 0.918 4 K CB 0.923 33.447 32.500 0.040 0.000 1.055 4 K HN 0.636 nan 8.250 nan 0.000 0.477 5 T N -1.101 113.509 114.554 0.094 0.000 2.814 5 T HA 0.101 4.451 4.350 0.000 0.000 0.297 5 T C 0.638 175.370 174.700 0.054 0.000 0.956 5 T CA -0.910 61.246 62.100 0.094 0.000 1.123 5 T CB 0.536 69.470 68.868 0.111 0.000 0.902 5 T HN 0.198 nan 8.240 nan 0.000 0.528 6 V N 4.787 124.725 119.914 0.041 0.000 2.399 6 V HA 0.022 4.142 4.120 0.000 0.000 0.245 6 V C 1.912 178.031 176.094 0.042 0.000 1.089 6 V CA -0.333 61.984 62.300 0.030 0.000 1.196 6 V CB -1.351 30.480 31.823 0.013 0.000 1.221 6 V HN 0.754 nan 8.190 nan 0.000 0.482 7 R N 4.265 124.789 120.500 0.039 0.000 2.168 7 R HA -0.206 4.134 4.340 0.000 0.000 0.242 7 R C 2.413 178.743 176.300 0.051 0.000 1.123 7 R CA 2.209 58.334 56.100 0.042 0.000 0.928 7 R CB -1.411 28.906 30.300 0.028 0.000 0.873 7 R HN 0.726 nan 8.270 nan 0.000 0.434 8 G N -0.491 108.335 108.800 0.042 0.000 2.663 8 G HA2 -0.353 3.607 3.960 0.000 0.000 0.222 8 G HA3 -0.353 3.607 3.960 0.000 0.000 0.222 8 G C 1.528 176.473 174.900 0.075 0.000 1.146 8 G CA 1.801 46.928 45.100 0.045 0.000 0.764 8 G HN 0.553 nan 8.290 nan 0.000 0.608 9 A N 0.944 123.828 122.820 0.106 0.000 1.898 9 A HA 0.395 4.715 4.320 0.000 0.000 0.216 9 A C 2.733 180.485 177.584 0.279 0.000 1.181 9 A CA 2.022 54.189 52.037 0.217 0.000 0.620 9 A CB -0.774 18.308 19.000 0.136 0.000 0.819 9 A HN 1.103 nan 8.150 nan 0.000 0.442 10 A N -0.632 122.287 122.820 0.166 0.000 2.272 10 A HA -0.055 4.265 4.320 0.000 0.000 0.213 10 A C 1.556 179.221 177.584 0.134 0.000 1.183 10 A CA 1.341 53.474 52.037 0.161 0.000 0.719 10 A CB -0.417 18.648 19.000 0.108 0.000 0.771 10 A HN 0.539 nan 8.150 nan 0.000 0.484 11 K N -1.035 119.426 120.400 0.102 0.000 2.414 11 K HA 0.199 4.519 4.320 0.000 0.000 0.204 11 K C 0.221 176.808 176.600 -0.022 0.000 1.026 11 K CA -0.019 56.293 56.287 0.042 0.000 1.108 11 K CB 0.553 33.068 32.500 0.025 0.000 0.855 11 K HN 0.419 nan 8.250 nan 0.000 0.517 12 R N -0.240 120.216 120.500 -0.073 0.000 2.544 12 R HA 0.259 4.599 4.340 0.000 0.000 0.426 12 R C -0.824 175.000 176.300 -0.794 0.000 0.943 12 R CA -0.181 55.683 56.100 -0.393 0.000 1.162 12 R CB 0.469 30.459 30.300 -0.518 0.000 1.588 12 R HN -0.092 nan 8.270 nan 0.000 0.563 13 F N 0.390 120.378 119.950 0.063 0.000 2.685 13 F HA 0.498 5.025 4.527 -0.000 0.000 0.315 13 F C -0.570 175.328 175.800 0.163 0.000 1.126 13 F CA -1.134 56.934 58.000 0.114 0.000 0.950 13 F CB 1.819 40.839 39.000 0.033 0.000 1.360 13 F HN -0.348 nan 8.300 nan 0.000 0.469 14 K N 2.552 123.235 120.400 0.471 0.000 2.633 14 K HA 0.092 4.412 4.320 0.000 0.000 0.320 14 K C -1.339 175.400 176.600 0.231 0.000 1.312 14 K CA -0.442 56.025 56.287 0.301 0.000 1.081 14 K CB 1.265 33.860 32.500 0.158 0.000 1.406 14 K HN 0.780 nan 8.250 nan 0.000 0.519 15 K N 2.664 123.165 120.400 0.168 0.000 2.513 15 K HA -0.088 4.232 4.320 0.000 0.000 0.275 15 K C 0.574 177.052 176.600 -0.204 0.000 1.025 15 K CA 1.143 57.188 56.287 -0.402 0.000 1.125 15 K CB 0.409 32.612 32.500 -0.495 0.000 0.843 15 K HN 0.719 nan 8.250 nan 0.000 0.486 16 T N 0.736 115.151 114.554 -0.232 0.000 2.914 16 T HA 0.227 4.577 4.350 0.000 0.000 0.313 16 T C 1.619 176.247 174.700 -0.119 0.000 1.137 16 T CA -0.089 61.940 62.100 -0.117 0.000 0.946 16 T CB 0.605 69.427 68.868 -0.077 0.000 1.558 16 T HN 0.556 nan 8.240 nan 0.000 0.565 17 G N 0.778 109.531 108.800 -0.077 0.000 2.507 17 G HA2 -0.062 3.898 3.960 0.000 0.000 0.221 17 G HA3 -0.062 3.898 3.960 0.000 0.000 0.221 17 G C 0.594 175.445 174.900 -0.081 0.000 1.119 17 G CA 1.513 46.574 45.100 -0.065 0.000 0.751 17 G HN 1.036 nan 8.290 nan 0.000 0.574 18 K N -2.658 117.679 120.400 -0.106 0.000 1.857 18 K HA 0.688 5.008 4.320 0.000 0.000 0.252 18 K C 1.714 178.199 176.600 -0.193 0.000 0.924 18 K CA 0.044 56.263 56.287 -0.115 0.000 0.788 18 K CB -0.512 31.945 32.500 -0.072 0.000 1.861 18 K HN -0.069 nan 8.250 nan 0.000 0.658 19 G N 0.408 109.116 108.800 -0.153 0.000 2.599 19 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 19 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 19 G C 0.848 175.541 174.900 -0.345 0.000 1.193 19 G CA 1.066 46.052 45.100 -0.190 0.000 0.778 19 G HN 0.760 nan 8.290 nan 0.000 0.589 20 G N -1.185 107.526 108.800 -0.148 0.000 2.765 20 G HA2 0.190 4.150 3.960 0.000 0.000 0.230 20 G HA3 0.190 4.150 3.960 0.000 0.000 0.230 20 G C 0.182 174.943 174.900 -0.231 0.000 1.238 20 G CA -0.002 45.075 45.100 -0.038 0.000 0.854 20 G HN 0.184 nan 8.290 nan 0.000 0.579 21 F N -0.090 119.911 119.950 0.085 0.000 2.747 21 F HA 0.325 4.852 4.527 0.000 0.000 0.305 21 F C 0.986 176.874 175.800 0.147 0.000 1.065 21 F CA 0.312 58.391 58.000 0.132 0.000 1.230 21 F CB 0.021 39.139 39.000 0.197 0.000 1.027 21 F HN 0.573 nan 8.300 nan 0.000 0.607 22 K N 1.032 121.622 120.400 0.317 0.000 7.415 22 K HA -0.248 4.072 4.320 0.000 0.000 0.652 22 K C -0.738 175.950 176.600 0.147 0.000 2.588 22 K CA 0.932 57.300 56.287 0.135 0.000 1.948 22 K CB -0.532 31.989 32.500 0.035 0.000 2.086 22 K HN 0.652 nan 8.250 nan 0.000 0.274 23 H N 1.165 120.223 119.070 -0.019 0.000 4.003 23 H HA 0.720 5.276 4.556 0.000 0.000 0.368 23 H C -1.072 174.140 175.328 -0.194 0.000 1.587 23 H CA -0.824 55.131 56.048 -0.156 0.000 1.281 23 H CB 0.823 30.426 29.762 -0.265 0.000 1.104 23 H HN 0.373 nan 8.280 nan 0.000 0.776 24 K N 0.648 121.074 120.400 0.043 0.000 2.482 24 K HA 0.240 4.560 4.320 0.000 0.000 0.251 24 K C -1.152 175.531 176.600 0.138 0.000 0.936 24 K CA -0.707 55.557 56.287 -0.039 0.000 0.791 24 K CB 1.371 33.859 32.500 -0.019 0.000 1.213 24 K HN 0.715 nan 8.250 nan 0.000 0.428 25 H N 0.725 119.862 119.070 0.111 0.000 2.757 25 H HA 0.167 4.723 4.556 -0.000 0.000 0.370 25 H C 0.304 175.683 175.328 0.085 0.000 1.172 25 H CA 0.342 56.471 56.048 0.136 0.000 1.426 25 H CB 1.096 30.904 29.762 0.076 0.000 1.438 25 H HN 0.709 nan 8.280 nan 0.000 0.612 26 A N 1.159 124.112 122.820 0.222 0.000 2.378 26 A HA 0.297 4.617 4.320 0.000 0.000 0.293 26 A C 0.508 178.146 177.584 0.090 0.000 1.250 26 A CA -0.256 51.849 52.037 0.113 0.000 0.915 26 A CB 0.128 19.172 19.000 0.073 0.000 1.402 26 A HN 0.902 nan 8.150 nan 0.000 0.502 27 N N -2.983 115.754 118.700 0.060 0.000 2.732 27 N HA -0.173 4.567 4.740 0.000 0.000 0.250 27 N C -0.401 175.141 175.510 0.052 0.000 1.097 27 N CA 1.111 54.187 53.050 0.043 0.000 0.812 27 N CB -1.227 37.273 38.487 0.021 0.000 1.148 27 N HN 0.450 nan 8.380 nan 0.000 0.572 28 L N 0.201 121.464 121.223 0.067 0.000 3.100 28 L HA 0.392 4.732 4.340 0.000 0.000 0.259 28 L C 0.463 177.369 176.870 0.060 0.000 1.316 28 L CA -0.075 54.803 54.840 0.063 0.000 0.992 28 L CB -0.154 41.949 42.059 0.073 0.000 1.390 28 L HN 0.321 nan 8.230 nan 0.000 0.550 29 R N -1.363 119.182 120.500 0.075 0.000 2.512 29 R HA 0.290 4.630 4.340 0.000 0.000 0.191 29 R C -0.750 175.615 176.300 0.108 0.000 0.622 29 R CA -0.600 55.538 56.100 0.064 0.000 0.844 29 R CB -0.831 29.495 30.300 0.043 0.000 1.228 29 R HN 0.359 nan 8.270 nan 0.000 0.587 30 H N 0.365 119.439 119.070 0.007 0.000 3.093 30 H HA 0.168 4.724 4.556 -0.000 0.000 0.312 30 H C -0.693 174.637 175.328 0.003 0.000 1.213 30 H CA -0.436 55.614 56.048 0.004 0.000 1.366 30 H CB 1.366 31.130 29.762 0.004 0.000 1.998 30 H HN 0.249 nan 8.280 nan 0.000 0.522 31 I N 5.244 126.022 120.570 0.346 0.000 4.891 31 I HA -0.301 3.869 4.170 0.000 0.000 0.126 31 I C -0.697 175.457 176.117 0.061 0.000 1.208 31 I CA 0.897 62.272 61.300 0.125 0.000 2.657 31 I CB -0.368 37.624 38.000 -0.014 0.000 1.997 31 I HN 0.541 nan 8.210 nan 0.000 0.324 32 L N 3.867 125.126 121.223 0.059 0.000 2.537 32 L HA 0.035 4.375 4.340 0.000 0.000 0.224 32 L C 2.126 179.007 176.870 0.018 0.000 1.065 32 L CA 0.846 55.706 54.840 0.033 0.000 0.860 32 L CB -0.594 41.486 42.059 0.035 0.000 1.086 32 L HN 0.647 nan 8.230 nan 0.000 0.482 33 T N 1.692 116.258 114.554 0.021 0.000 2.721 33 T HA -0.225 4.125 4.350 0.000 0.000 0.268 33 T C 1.207 175.910 174.700 0.004 0.000 1.038 33 T CA 1.828 63.935 62.100 0.012 0.000 1.145 33 T CB -0.197 68.680 68.868 0.013 0.000 0.858 33 T HN 0.459 nan 8.240 nan 0.000 0.459 34 K N 0.946 121.347 120.400 0.003 0.000 2.994 34 K HA 0.381 4.701 4.320 0.000 0.000 0.231 34 K C -0.338 176.256 176.600 -0.010 0.000 1.174 34 K CA -0.331 55.953 56.287 -0.005 0.000 1.221 34 K CB 0.375 32.871 32.500 -0.006 0.000 1.166 34 K HN 0.148 nan 8.250 nan 0.000 0.453 35 K N 0.837 121.231 120.400 -0.010 0.000 2.468 35 K HA 0.403 4.723 4.320 0.000 0.000 0.252 35 K C -0.923 175.663 176.600 -0.024 0.000 0.932 35 K CA -1.013 55.263 56.287 -0.017 0.000 0.794 35 K CB 2.160 34.653 32.500 -0.012 0.000 1.241 35 K HN 0.262 nan 8.250 nan 0.000 0.428 36 A N 1.968 124.766 122.820 -0.037 0.000 2.540 36 A HA -0.026 4.294 4.320 0.000 0.000 0.264 36 A C 1.478 179.030 177.584 -0.054 0.000 1.080 36 A CA 0.584 52.591 52.037 -0.050 0.000 0.776 36 A CB -0.550 18.408 19.000 -0.071 0.000 1.011 36 A HN 0.918 nan 8.150 nan 0.000 0.514 37 T N 1.239 115.769 114.554 -0.040 0.000 2.778 37 T HA -0.305 4.045 4.350 0.000 0.000 0.269 37 T C 1.696 176.366 174.700 -0.049 0.000 1.050 37 T CA 1.797 63.879 62.100 -0.030 0.000 1.137 37 T CB -0.307 68.550 68.868 -0.018 0.000 0.860 37 T HN 0.784 nan 8.240 nan 0.000 0.468 38 K N 1.376 121.721 120.400 -0.091 0.000 2.025 38 K HA -0.135 4.185 4.320 0.000 0.000 0.207 38 K C 2.700 179.123 176.600 -0.295 0.000 1.049 38 K CA 1.162 57.340 56.287 -0.182 0.000 0.933 38 K CB -0.348 32.023 32.500 -0.213 0.000 0.714 38 K HN 0.411 nan 8.250 nan 0.000 0.438 39 R N 1.109 121.478 120.500 -0.218 0.000 2.112 39 R HA -0.190 4.150 4.340 0.000 0.000 0.242 39 R C 2.002 178.245 176.300 -0.096 0.000 1.137 39 R CA 2.408 58.400 56.100 -0.180 0.000 0.944 39 R CB -0.110 30.126 30.300 -0.107 0.000 0.857 39 R HN 0.246 nan 8.270 nan 0.000 0.435 40 K N -0.135 120.236 120.400 -0.050 0.000 2.103 40 K HA -0.121 4.199 4.320 0.000 0.000 0.204 40 K C 2.245 178.872 176.600 0.044 0.000 1.052 40 K CA 1.169 57.456 56.287 -0.000 0.000 0.945 40 K CB -0.276 32.227 32.500 0.006 0.000 0.722 40 K HN 0.163 nan 8.250 nan 0.000 0.443 41 R N 1.007 121.537 120.500 0.050 0.000 2.249 41 R HA -0.145 4.195 4.340 0.000 0.000 0.230 41 R C 1.033 177.483 176.300 0.251 0.000 1.121 41 R CA 1.311 57.486 56.100 0.124 0.000 0.997 41 R CB -0.065 30.308 30.300 0.123 0.000 0.867 41 R HN 0.488 nan 8.270 nan 0.000 0.465 42 H N -1.315 117.744 119.070 -0.018 0.000 2.586 42 H HA 0.102 4.658 4.556 0.000 0.000 0.273 42 H C 1.316 176.614 175.328 -0.049 0.000 0.997 42 H CA -0.058 55.973 56.048 -0.028 0.000 1.177 42 H CB 0.622 30.353 29.762 -0.053 0.000 1.471 42 H HN 0.177 nan 8.280 nan 0.000 0.538 43 L N -0.500 120.776 121.223 0.088 0.000 2.470 43 L HA 0.114 4.454 4.340 0.000 0.000 0.219 43 L C 2.359 179.360 176.870 0.218 0.000 1.071 43 L CA 0.151 55.041 54.840 0.082 0.000 0.850 43 L CB 0.044 42.114 42.059 0.018 0.000 1.040 43 L HN 0.054 nan 8.230 nan 0.000 0.475 44 R N 0.723 121.301 120.500 0.129 0.000 2.096 44 R HA -0.077 4.263 4.340 0.000 0.000 0.240 44 R C -1.201 175.146 176.300 0.079 0.000 1.139 44 R CA 0.856 57.010 56.100 0.091 0.000 0.952 44 R CB -1.538 28.799 30.300 0.061 0.000 0.854 44 R HN 0.317 nan 8.270 nan 0.000 0.436 45 P HA 0.028 nan 4.420 nan 0.000 0.273 45 P C -0.941 176.347 177.300 -0.019 0.000 1.250 45 P CA 0.330 63.449 63.100 0.032 0.000 0.793 45 P CB 0.565 32.280 31.700 0.026 0.000 1.011 46 K N 0.147 120.491 120.400 -0.094 0.000 2.138 46 K HA 0.718 5.038 4.320 0.000 0.000 0.263 46 K C -0.150 176.290 176.600 -0.266 0.000 0.965 46 K CA -0.712 55.439 56.287 -0.226 0.000 0.868 46 K CB 1.803 34.210 32.500 -0.155 0.000 1.083 46 K HN 0.604 nan 8.250 nan 0.000 0.443 47 A N 3.156 125.676 122.820 -0.500 0.000 2.413 47 A HA 0.668 4.988 4.320 0.000 0.000 0.307 47 A C -0.165 177.232 177.584 -0.311 0.000 1.087 47 A CA -0.858 50.967 52.037 -0.353 0.000 0.750 47 A CB 0.921 19.738 19.000 -0.304 0.000 1.296 47 A HN 0.589 nan 8.150 nan 0.000 0.423 48 M N 1.324 120.880 119.600 -0.074 0.000 2.157 48 M HA 0.235 4.715 4.480 0.000 0.000 0.304 48 M C 0.595 177.005 176.300 0.183 0.000 1.171 48 M CA -0.190 55.150 55.300 0.067 0.000 1.157 48 M CB -0.071 32.571 32.600 0.071 0.000 1.403 48 M HN 0.633 nan 8.290 nan 0.000 0.473 49 V N 0.283 120.367 119.914 0.282 0.000 2.843 49 V HA 0.099 4.219 4.120 0.000 0.000 0.305 49 V C 1.329 177.534 176.094 0.185 0.000 1.065 49 V CA -0.150 62.325 62.300 0.292 0.000 1.116 49 V CB 0.165 32.145 31.823 0.262 0.000 0.968 49 V HN 1.016 nan 8.190 nan 0.000 0.487 50 S N 0.241 116.035 115.700 0.158 0.000 2.641 50 S HA -0.141 4.329 4.470 0.000 0.000 0.239 50 S C 1.256 175.904 174.600 0.080 0.000 0.972 50 S CA 0.702 58.968 58.200 0.110 0.000 0.954 50 S CB -0.891 62.365 63.200 0.095 0.000 0.767 50 S HN 1.080 nan 8.310 nan 0.000 0.539 51 K N -0.469 119.980 120.400 0.082 0.000 3.577 51 K HA -0.185 4.135 4.320 0.000 0.000 0.300 51 K C 1.107 177.731 176.600 0.041 0.000 1.235 51 K CA 1.374 57.698 56.287 0.061 0.000 1.028 51 K CB -1.790 30.742 32.500 0.054 0.000 1.306 51 K HN 0.584 nan 8.250 nan 0.000 0.432 52 G N -0.716 108.107 108.800 0.038 0.000 2.576 52 G HA2 -0.059 3.901 3.960 0.000 0.000 0.210 52 G HA3 -0.059 3.901 3.960 0.000 0.000 0.210 52 G C 0.892 175.798 174.900 0.010 0.000 1.143 52 G CA 0.685 45.799 45.100 0.023 0.000 0.819 52 G HN 0.298 nan 8.290 nan 0.000 0.534 53 D N 0.037 120.442 120.400 0.009 0.000 2.407 53 D HA 0.069 4.709 4.640 0.000 0.000 0.208 53 D C 2.277 178.548 176.300 -0.048 0.000 1.083 53 D CA -0.341 53.649 54.000 -0.017 0.000 0.844 53 D CB 0.647 41.441 40.800 -0.010 0.000 0.967 53 D HN 0.158 nan 8.370 nan 0.000 0.506 54 L N 2.143 123.353 121.223 -0.021 0.000 2.034 54 L HA -0.171 4.169 4.340 0.000 0.000 0.217 54 L C 2.141 178.954 176.870 -0.096 0.000 1.077 54 L CA 2.441 57.256 54.840 -0.043 0.000 0.769 54 L CB -1.216 40.875 42.059 0.053 0.000 0.890 54 L HN 0.085 nan 8.230 nan 0.000 0.435 55 G N -0.412 108.359 108.800 -0.049 0.000 2.574 55 G HA2 -0.357 3.603 3.960 0.000 0.000 0.220 55 G HA3 -0.357 3.603 3.960 0.000 0.000 0.220 55 G C 1.563 176.398 174.900 -0.108 0.000 1.173 55 G CA 1.399 46.466 45.100 -0.055 0.000 0.772 55 G HN 0.437 nan 8.290 nan 0.000 0.585 56 L N 0.435 121.585 121.223 -0.121 0.000 1.990 56 L HA -0.122 4.218 4.340 0.000 0.000 0.213 56 L C 3.233 179.951 176.870 -0.253 0.000 1.072 56 L CA 1.304 56.055 54.840 -0.148 0.000 0.755 56 L CB -0.954 41.032 42.059 -0.121 0.000 0.889 56 L HN 0.157 nan 8.230 nan 0.000 0.432 57 V N 0.006 119.683 119.914 -0.395 0.000 2.250 57 V HA -0.308 3.812 4.120 0.000 0.000 0.250 57 V C 1.726 177.447 176.094 -0.623 0.000 1.060 57 V CA 1.784 63.647 62.300 -0.728 0.000 1.030 57 V CB -0.775 30.373 31.823 -1.125 0.000 0.643 57 V HN 0.391 nan 8.190 nan 0.000 0.445 58 I N 0.491 120.791 120.570 -0.449 0.000 3.205 58 I HA 0.191 4.361 4.170 0.000 0.000 0.283 58 I C 1.086 177.120 176.117 -0.138 0.000 1.157 58 I CA 0.769 61.942 61.300 -0.212 0.000 1.675 58 I CB -0.791 37.210 38.000 0.002 0.000 1.241 58 I HN 0.318 nan 8.210 nan 0.000 0.669 59 A N -0.515 122.199 122.820 -0.176 0.000 2.599 59 A HA 0.123 4.443 4.320 0.000 0.000 0.162 59 A C 1.472 178.993 177.584 -0.106 0.000 1.654 59 A CA -0.051 51.917 52.037 -0.114 0.000 1.214 59 A CB -0.156 18.783 19.000 -0.101 0.000 1.505 59 A HN 0.530 nan 8.150 nan 0.000 0.481 60 C N 0.291 119.499 119.300 -0.154 0.000 2.735 60 C HA 0.426 4.886 4.460 0.000 0.000 0.271 60 C C 0.743 175.691 174.990 -0.070 0.000 1.281 60 C CA 0.259 59.212 59.018 -0.109 0.000 1.719 60 C CB -1.100 26.554 27.740 -0.143 0.000 2.024 60 C HN 0.512 nan 8.230 nan 0.000 0.566 61 L N -0.089 121.077 121.223 -0.095 0.000 2.732 61 L HA 0.289 4.629 4.340 0.000 0.000 0.246 61 L C -2.137 174.748 176.870 0.026 0.000 1.407 61 L CA -1.217 53.619 54.840 -0.006 0.000 0.861 61 L CB -0.026 42.024 42.059 -0.015 0.000 1.161 61 L HN -0.129 nan 8.230 nan 0.000 0.510 62 P HA -0.176 nan 4.420 nan 0.000 0.218 62 P C 0.658 177.865 177.300 -0.154 0.000 1.146 62 P CA 1.521 64.570 63.100 -0.084 0.000 0.813 62 P CB 0.005 31.634 31.700 -0.118 0.000 0.778 63 Y N -1.625 118.694 120.300 0.032 0.000 2.532 63 Y HA 0.408 4.958 4.550 -0.000 0.000 0.283 63 Y C 1.388 177.323 175.900 0.058 0.000 1.181 63 Y CA -0.651 57.471 58.100 0.037 0.000 1.256 63 Y CB -0.561 37.916 38.460 0.028 0.000 1.112 63 Y HN -0.115 nan 8.280 nan 0.000 0.521 64 A N 0.000 122.931 122.820 0.184 0.000 2.254 64 A HA 0.000 4.320 4.320 0.000 0.000 0.244 64 A CA 0.000 52.160 52.037 0.205 0.000 0.836 64 A CB 0.000 19.188 19.000 0.314 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486