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 1vs6_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 K N 1.612 122.021 120.400 0.015 0.000 2.604 2 K HA 0.447 4.766 4.320 -0.000 0.000 0.247 2 K C -1.065 175.545 176.600 0.016 0.000 0.956 2 K CA -0.305 55.990 56.287 0.014 0.000 0.896 2 K CB 0.703 33.212 32.500 0.016 0.000 1.131 2 K HN 0.538 nan 8.250 nan 0.000 0.440 3 I N 4.862 125.438 120.570 0.010 0.000 2.496 3 I HA 0.010 4.180 4.170 -0.000 0.000 0.285 3 I C 0.574 176.695 176.117 0.007 0.000 1.080 3 I CA -0.264 61.041 61.300 0.008 0.000 1.404 3 I CB 0.620 38.621 38.000 0.001 0.000 1.403 3 I HN 0.481 nan 8.210 nan 0.000 0.539 4 K N 3.763 124.168 120.400 0.009 0.000 2.144 4 K HA 0.309 4.629 4.320 -0.000 0.000 0.270 4 K C -0.318 176.278 176.600 -0.008 0.000 1.005 4 K CA -0.552 55.738 56.287 0.004 0.000 0.932 4 K CB 0.594 33.104 32.500 0.017 0.000 1.021 4 K HN 0.377 nan 8.250 nan 0.000 0.462 5 T N 3.128 117.672 114.554 -0.017 0.000 2.933 5 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 5 T C 1.397 176.081 174.700 -0.026 0.000 0.925 5 T CA -0.435 61.652 62.100 -0.022 0.000 1.156 5 T CB -0.309 68.541 68.868 -0.029 0.000 0.916 5 T HN 0.508 nan 8.240 nan 0.000 0.601 6 V N 2.708 122.609 119.914 -0.023 0.000 2.428 6 V HA -0.295 3.825 4.120 -0.000 0.000 0.255 6 V C 2.635 178.711 176.094 -0.030 0.000 1.080 6 V CA 1.861 64.143 62.300 -0.029 0.000 1.083 6 V CB -0.855 30.949 31.823 -0.031 0.000 0.665 6 V HN 0.607 nan 8.190 nan 0.000 0.461 7 R N 2.044 122.529 120.500 -0.025 0.000 2.075 7 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 7 R C 2.401 178.690 176.300 -0.019 0.000 1.140 7 R CA 2.221 58.310 56.100 -0.019 0.000 0.928 7 R CB -1.646 28.645 30.300 -0.015 0.000 0.834 7 R HN 0.380 nan 8.270 nan 0.000 0.429 8 G N 0.012 108.789 108.800 -0.039 0.000 2.596 8 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.223 8 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.223 8 G C 1.532 176.405 174.900 -0.045 0.000 1.120 8 G CA 1.644 46.701 45.100 -0.071 0.000 0.752 8 G HN 0.620 nan 8.290 nan 0.000 0.596 9 A N 1.408 124.221 122.820 -0.012 0.000 1.829 9 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 9 A C 2.890 180.576 177.584 0.171 0.000 1.207 9 A CA 2.831 54.904 52.037 0.059 0.000 0.622 9 A CB -1.271 17.718 19.000 -0.018 0.000 0.846 9 A HN 1.148 nan 8.150 nan 0.000 0.447 10 A N -0.852 121.996 122.820 0.047 0.000 2.139 10 A HA -0.207 4.113 4.320 -0.000 0.000 0.221 10 A C 2.063 179.764 177.584 0.195 0.000 1.159 10 A CA 2.216 54.306 52.037 0.089 0.000 0.662 10 A CB -0.466 18.535 19.000 0.002 0.000 0.796 10 A HN 0.633 nan 8.150 nan 0.000 0.463 11 K N -0.937 119.539 120.400 0.127 0.000 2.044 11 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 11 K C 0.994 177.629 176.600 0.058 0.000 1.045 11 K CA 1.161 57.493 56.287 0.076 0.000 0.951 11 K CB 0.088 32.597 32.500 0.015 0.000 0.738 11 K HN 0.387 nan 8.250 nan 0.000 0.443 12 R N 0.279 120.775 120.500 -0.007 0.000 2.569 12 R HA 0.153 4.494 4.340 -0.000 0.000 0.422 12 R C -0.694 175.509 176.300 -0.161 0.000 0.980 12 R CA -0.486 55.532 56.100 -0.136 0.000 1.164 12 R CB 0.054 30.123 30.300 -0.385 0.000 1.520 12 R HN 0.074 nan 8.270 nan 0.000 0.567 13 F N 1.236 121.130 119.950 -0.092 0.000 2.580 13 F HA 0.281 4.808 4.527 0.000 0.000 0.398 13 F C 0.125 175.949 175.800 0.040 0.000 1.023 13 F CA -0.158 57.817 58.000 -0.042 0.000 1.188 13 F CB 0.393 39.388 39.000 -0.007 0.000 1.005 13 F HN -0.216 nan 8.300 nan 0.000 0.546 14 K N 2.870 123.273 120.400 0.005 0.000 3.238 14 K HA 0.381 4.701 4.320 -0.000 0.000 0.324 14 K C -1.627 175.092 176.600 0.198 0.000 1.064 14 K CA -1.127 55.150 56.287 -0.016 0.000 0.782 14 K CB 1.657 34.093 32.500 -0.107 0.000 1.465 14 K HN 0.749 nan 8.250 nan 0.000 0.412 15 K N 1.824 122.267 120.400 0.071 0.000 2.335 15 K HA 0.066 4.386 4.320 -0.000 0.000 0.341 15 K C -0.429 176.140 176.600 -0.052 0.000 1.578 15 K CA 0.084 56.362 56.287 -0.015 0.000 1.032 15 K CB 0.429 32.939 32.500 0.016 0.000 1.422 15 K HN 0.897 nan 8.250 nan 0.000 0.478 16 T N -1.776 112.733 114.554 -0.074 0.000 2.560 16 T HA -0.005 4.345 4.350 -0.000 0.000 0.354 16 T C 1.640 176.301 174.700 -0.065 0.000 1.051 16 T CA 0.515 62.579 62.100 -0.061 0.000 1.032 16 T CB 0.221 69.050 68.868 -0.064 0.000 1.057 16 T HN 0.568 nan 8.240 nan 0.000 0.529 17 G N -0.334 108.436 108.800 -0.051 0.000 2.532 17 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.222 17 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.222 17 G C 0.791 175.655 174.900 -0.061 0.000 1.102 17 G CA 0.579 45.651 45.100 -0.046 0.000 0.742 17 G HN 0.623 nan 8.290 nan 0.000 0.577 18 K N 0.077 120.426 120.400 -0.084 0.000 2.992 18 K HA 0.382 4.702 4.320 -0.000 0.000 0.178 18 K C 0.987 177.487 176.600 -0.167 0.000 1.122 18 K CA 0.272 56.497 56.287 -0.103 0.000 0.926 18 K CB 0.556 33.006 32.500 -0.083 0.000 1.121 18 K HN 0.261 nan 8.250 nan 0.000 0.610 19 G N 1.440 110.113 108.800 -0.211 0.000 2.660 19 G HA2 -0.429 3.530 3.960 -0.000 0.000 0.321 19 G HA3 -0.429 3.530 3.960 -0.000 0.000 0.321 19 G C 0.634 175.231 174.900 -0.504 0.000 1.246 19 G CA 1.050 45.908 45.100 -0.405 0.000 1.000 19 G HN 1.058 nan 8.290 nan 0.000 0.550 20 G N -0.378 108.042 108.800 -0.632 0.000 2.441 20 G HA2 0.056 4.016 3.960 -0.000 0.000 0.298 20 G HA3 0.056 4.016 3.960 -0.000 0.000 0.298 20 G C 0.443 175.199 174.900 -0.240 0.000 0.949 20 G CA 0.856 45.716 45.100 -0.400 0.000 1.072 20 G HN 1.919 nan 8.290 nan 0.000 0.512 21 F N -1.206 118.736 119.950 -0.013 0.000 2.537 21 F HA 0.164 4.691 4.527 0.000 0.000 0.402 21 F C 1.020 176.831 175.800 0.019 0.000 1.005 21 F CA -0.775 57.200 58.000 -0.041 0.000 1.203 21 F CB 0.267 39.210 39.000 -0.095 0.000 0.955 21 F HN -0.043 nan 8.300 nan 0.000 0.547 22 K N 5.504 126.002 120.400 0.163 0.000 2.219 22 K HA 0.084 4.404 4.320 -0.000 0.000 0.280 22 K C 1.142 177.819 176.600 0.129 0.000 1.104 22 K CA 0.019 56.384 56.287 0.130 0.000 0.925 22 K CB -0.232 32.272 32.500 0.007 0.000 1.261 22 K HN 0.812 nan 8.250 nan 0.000 0.445 23 H N 2.346 121.401 119.070 -0.025 0.000 2.937 23 H HA -0.249 4.307 4.556 -0.000 0.000 0.298 23 H C 0.721 176.006 175.328 -0.072 0.000 1.025 23 H CA 1.724 57.744 56.048 -0.046 0.000 1.051 23 H CB 0.199 29.944 29.762 -0.028 0.000 1.533 23 H HN 0.545 nan 8.280 nan 0.000 0.809 24 K N -2.063 118.393 120.400 0.094 0.000 2.614 24 K HA 0.316 4.636 4.320 -0.000 0.000 0.292 24 K C -0.876 175.717 176.600 -0.011 0.000 0.786 24 K CA -0.691 55.601 56.287 0.007 0.000 0.624 24 K CB 1.965 34.494 32.500 0.047 0.000 1.281 24 K HN 0.253 nan 8.250 nan 0.000 0.356 25 H N -0.947 118.047 119.070 -0.126 0.000 4.172 25 H HA 0.688 5.244 4.556 -0.000 0.000 0.403 25 H C -1.347 173.909 175.328 -0.120 0.000 1.417 25 H CA 0.705 56.663 56.048 -0.150 0.000 0.995 25 H CB 0.887 30.509 29.762 -0.234 0.000 1.285 25 H HN 1.206 nan 8.280 nan 0.000 0.811 26 A N 0.411 123.165 122.820 -0.109 0.000 2.459 26 A HA -0.144 4.176 4.320 -0.000 0.000 0.685 26 A C 0.292 177.822 177.584 -0.089 0.000 0.157 26 A CA 1.346 53.323 52.037 -0.100 0.000 0.058 26 A CB -1.403 17.584 19.000 -0.023 0.000 3.969 26 A HN 0.900 nan 8.150 nan 0.000 0.548 27 N N -0.906 117.752 118.700 -0.070 0.000 3.192 27 N HA 0.352 5.092 4.740 -0.000 0.000 0.177 27 N C 1.086 176.586 175.510 -0.017 0.000 1.460 27 N CA 0.785 53.805 53.050 -0.049 0.000 1.146 27 N CB -0.504 37.943 38.487 -0.067 0.000 1.095 27 N HN 1.328 nan 8.380 nan 0.000 0.559 28 L N 0.632 121.851 121.223 -0.007 0.000 2.675 28 L HA 0.423 4.763 4.340 -0.000 0.000 0.238 28 L C -0.117 176.781 176.870 0.046 0.000 1.155 28 L CA -0.024 54.825 54.840 0.015 0.000 0.881 28 L CB -1.689 40.375 42.059 0.009 0.000 1.008 28 L HN 0.138 nan 8.230 nan 0.000 0.443 29 R N -1.124 119.411 120.500 0.059 0.000 2.679 29 R HA 0.147 4.487 4.340 -0.000 0.000 0.268 29 R C 0.134 176.581 176.300 0.246 0.000 1.044 29 R CA -0.225 55.965 56.100 0.150 0.000 1.105 29 R CB -1.099 29.286 30.300 0.141 0.000 0.989 29 R HN 0.356 nan 8.270 nan 0.000 0.447 30 H N -1.152 117.930 119.070 0.019 0.000 2.958 30 H HA -0.171 4.385 4.556 -0.000 0.000 0.274 30 H C 0.081 175.417 175.328 0.013 0.000 1.184 30 H CA 1.234 57.293 56.048 0.018 0.000 1.143 30 H CB -1.626 28.150 29.762 0.023 0.000 1.297 30 H HN 0.714 nan 8.280 nan 0.000 0.356 31 I N -2.158 118.478 120.570 0.109 0.000 3.416 31 I HA 0.070 4.240 4.170 -0.000 0.000 0.266 31 I C -0.156 175.983 176.117 0.037 0.000 1.067 31 I CA -0.035 61.302 61.300 0.061 0.000 1.560 31 I CB 0.750 38.783 38.000 0.055 0.000 1.826 31 I HN -0.105 nan 8.210 nan 0.000 0.385 32 L N 2.409 123.655 121.223 0.037 0.000 2.470 32 L HA 0.373 4.713 4.340 -0.000 0.000 0.253 32 L C -0.081 176.804 176.870 0.024 0.000 1.163 32 L CA -0.108 54.746 54.840 0.023 0.000 0.932 32 L CB 0.739 42.807 42.059 0.016 0.000 1.213 32 L HN 0.265 nan 8.230 nan 0.000 0.485 33 T N -4.301 110.268 114.554 0.026 0.000 3.182 33 T HA 0.063 4.413 4.350 -0.000 0.000 0.277 33 T C 1.109 175.818 174.700 0.015 0.000 1.013 33 T CA -0.396 61.719 62.100 0.026 0.000 0.900 33 T CB 0.296 69.189 68.868 0.042 0.000 1.098 33 T HN 0.326 nan 8.240 nan 0.000 0.543 34 K N 1.705 122.111 120.400 0.009 0.000 2.525 34 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 34 K C -0.071 176.532 176.600 0.005 0.000 1.029 34 K CA 0.359 56.649 56.287 0.005 0.000 1.029 34 K CB 0.164 32.666 32.500 0.003 0.000 0.814 34 K HN 0.202 nan 8.250 nan 0.000 0.503 35 K N 0.556 120.959 120.400 0.006 0.000 2.316 35 K HA 0.523 4.843 4.320 -0.000 0.000 0.251 35 K C -0.579 176.023 176.600 0.004 0.000 0.934 35 K CA -0.404 55.885 56.287 0.004 0.000 0.802 35 K CB 1.594 34.096 32.500 0.002 0.000 1.171 35 K HN 0.098 nan 8.250 nan 0.000 0.426 36 A N 0.781 123.602 122.820 0.002 0.000 2.438 36 A HA -0.120 4.200 4.320 -0.000 0.000 0.686 36 A C 0.327 177.913 177.584 0.004 0.000 0.140 36 A CA 0.659 52.696 52.037 0.001 0.000 0.026 36 A CB -1.753 17.245 19.000 -0.002 0.000 3.973 36 A HN 0.925 nan 8.150 nan 0.000 0.548 37 T N 0.318 114.875 114.554 0.004 0.000 3.409 37 T HA 0.192 4.542 4.350 -0.000 0.000 0.242 37 T C 1.619 176.324 174.700 0.008 0.000 1.000 37 T CA 0.869 62.974 62.100 0.007 0.000 1.180 37 T CB -0.467 68.405 68.868 0.007 0.000 1.210 37 T HN 1.013 nan 8.240 nan 0.000 0.373 38 K N 2.072 122.476 120.400 0.005 0.000 1.991 38 K HA 0.024 4.344 4.320 -0.000 0.000 0.212 38 K C 2.240 178.841 176.600 0.002 0.000 1.049 38 K CA 1.530 57.820 56.287 0.006 0.000 0.932 38 K CB -0.441 32.061 32.500 0.004 0.000 0.717 38 K HN 0.262 nan 8.250 nan 0.000 0.441 39 R N 0.381 120.878 120.500 -0.005 0.000 2.303 39 R HA -0.090 4.250 4.340 -0.000 0.000 0.225 39 R C 0.610 176.897 176.300 -0.022 0.000 1.114 39 R CA 0.922 57.012 56.100 -0.016 0.000 1.007 39 R CB -0.299 29.989 30.300 -0.020 0.000 0.861 39 R HN 0.059 nan 8.270 nan 0.000 0.471 40 K N 1.368 121.764 120.400 -0.006 0.000 2.290 40 K HA 0.126 4.446 4.320 -0.000 0.000 0.250 40 K C -0.846 175.768 176.600 0.023 0.000 1.092 40 K CA -0.461 55.827 56.287 0.001 0.000 1.006 40 K CB 0.528 33.035 32.500 0.012 0.000 1.549 40 K HN -0.212 nan 8.250 nan 0.000 0.436 41 R N 2.682 123.197 120.500 0.024 0.000 2.502 41 R HA 0.068 4.408 4.340 -0.000 0.000 0.298 41 R C 0.503 176.857 176.300 0.090 0.000 1.018 41 R CA -0.502 55.636 56.100 0.062 0.000 0.899 41 R CB 0.415 30.745 30.300 0.050 0.000 1.181 41 R HN 0.697 nan 8.270 nan 0.000 0.444 42 H N 5.230 124.321 119.070 0.034 0.000 2.422 42 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 42 H C 0.752 176.129 175.328 0.082 0.000 1.098 42 H CA 2.041 58.121 56.048 0.053 0.000 1.315 42 H CB 0.570 30.361 29.762 0.048 0.000 1.382 42 H HN 0.448 nan 8.280 nan 0.000 0.523 43 L N -1.288 120.095 121.223 0.267 0.000 4.142 43 L HA -0.378 3.962 4.340 -0.000 0.000 0.053 43 L C 0.977 178.007 176.870 0.267 0.000 3.897 43 L CA 2.596 57.552 54.840 0.193 0.000 1.100 43 L CB -1.670 40.449 42.059 0.099 0.000 3.275 43 L HN 0.468 nan 8.230 nan 0.000 0.858 44 R N -1.041 119.473 120.500 0.023 0.000 2.756 44 R HA 0.527 4.867 4.340 -0.000 0.000 0.273 44 R C -2.487 173.700 176.300 -0.188 0.000 1.030 44 R CA -0.419 55.685 56.100 0.006 0.000 0.887 44 R CB 1.025 31.352 30.300 0.044 0.000 1.274 44 R HN 0.305 nan 8.270 nan 0.000 0.461 45 P HA 0.305 nan 4.420 nan 0.000 0.307 45 P C -1.413 175.703 177.300 -0.307 0.000 1.306 45 P CA -0.162 62.802 63.100 -0.226 0.000 0.742 45 P CB 0.767 32.412 31.700 -0.092 0.000 1.349 46 K N -2.279 117.950 120.400 -0.285 0.000 2.639 46 K HA 0.548 4.868 4.320 -0.000 0.000 0.279 46 K C -0.889 175.597 176.600 -0.191 0.000 0.976 46 K CA -0.681 55.455 56.287 -0.252 0.000 0.861 46 K CB 1.235 33.501 32.500 -0.390 0.000 1.436 46 K HN 0.425 nan 8.250 nan 0.000 0.400 47 A N 2.829 125.591 122.820 -0.095 0.000 3.453 47 A HA 0.812 5.132 4.320 -0.000 0.000 0.159 47 A C -0.215 177.256 177.584 -0.190 0.000 1.974 47 A CA -0.207 51.815 52.037 -0.025 0.000 1.121 47 A CB 0.337 19.418 19.000 0.136 0.000 1.879 47 A HN 0.710 nan 8.150 nan 0.000 0.752 48 M N -3.982 115.605 119.600 -0.021 0.000 3.493 48 M HA 0.283 4.763 4.480 -0.000 0.000 0.300 48 M C -0.507 175.810 176.300 0.030 0.000 1.288 48 M CA -0.399 54.883 55.300 -0.029 0.000 0.867 48 M CB 1.693 34.262 32.600 -0.052 0.000 1.735 48 M HN 0.276 nan 8.290 nan 0.000 0.518 49 V N -1.470 118.457 119.914 0.021 0.000 3.442 49 V HA 0.066 4.186 4.120 -0.000 0.000 0.205 49 V C 1.404 177.517 176.094 0.033 0.000 1.320 49 V CA 0.911 63.226 62.300 0.025 0.000 1.306 49 V CB 0.737 32.564 31.823 0.007 0.000 1.267 49 V HN 0.895 nan 8.190 nan 0.000 0.538 50 S N 0.366 116.079 115.700 0.022 0.000 2.419 50 S HA -0.208 4.262 4.470 -0.000 0.000 0.233 50 S C 1.769 176.391 174.600 0.036 0.000 1.016 50 S CA 2.124 60.338 58.200 0.024 0.000 0.974 50 S CB -0.129 63.079 63.200 0.014 0.000 0.786 50 S HN 0.592 nan 8.310 nan 0.000 0.492 51 K N 0.754 121.184 120.400 0.049 0.000 2.365 51 K HA 0.151 4.471 4.320 -0.000 0.000 0.195 51 K C 2.191 178.862 176.600 0.118 0.000 1.079 51 K CA 0.692 57.023 56.287 0.073 0.000 0.979 51 K CB -0.463 32.080 32.500 0.071 0.000 0.929 51 K HN 0.227 nan 8.250 nan 0.000 0.523 52 G N 2.207 111.093 108.800 0.142 0.000 2.679 52 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.222 52 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.222 52 G C 1.084 176.101 174.900 0.196 0.000 1.164 52 G CA 1.647 46.875 45.100 0.214 0.000 0.769 52 G HN 0.401 nan 8.290 nan 0.000 0.610 53 D N 0.315 120.790 120.400 0.126 0.000 2.126 53 D HA -0.124 4.516 4.640 -0.000 0.000 0.190 53 D C 2.651 179.003 176.300 0.087 0.000 1.001 53 D CA 1.025 55.086 54.000 0.102 0.000 0.841 53 D CB -0.263 40.576 40.800 0.064 0.000 0.949 53 D HN 0.329 nan 8.370 nan 0.000 0.446 54 L N 0.586 121.848 121.223 0.065 0.000 2.017 54 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 54 L C 2.579 179.450 176.870 0.001 0.000 1.073 54 L CA 1.397 56.258 54.840 0.034 0.000 0.745 54 L CB -0.668 41.410 42.059 0.032 0.000 0.894 54 L HN 0.086 nan 8.230 nan 0.000 0.432 55 G N -0.251 108.548 108.800 -0.001 0.000 2.586 55 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 55 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 55 G C 0.508 175.239 174.900 -0.282 0.000 1.128 55 G CA -0.103 44.905 45.100 -0.153 0.000 0.774 55 G HN 0.145 nan 8.290 nan 0.000 0.543 56 L N 0.167 121.371 121.223 -0.031 0.000 2.264 56 L HA 0.659 4.999 4.340 -0.000 0.000 0.289 56 L C 0.582 177.475 176.870 0.037 0.000 1.044 56 L CA 0.038 54.942 54.840 0.107 0.000 0.807 56 L CB 1.904 44.156 42.059 0.321 0.000 1.192 56 L HN -0.025 nan 8.230 nan 0.000 0.425 57 V N 5.078 125.000 119.914 0.012 0.000 3.663 57 V HA -0.003 4.117 4.120 -0.000 0.000 0.232 57 V C 0.463 176.558 176.094 0.001 0.000 1.702 57 V CA 0.611 62.918 62.300 0.011 0.000 0.863 57 V CB -0.913 30.903 31.823 -0.011 0.000 0.907 57 V HN 0.698 nan 8.190 nan 0.000 0.457 58 I N 1.439 121.977 120.570 -0.055 0.000 3.437 58 I HA 0.680 4.850 4.170 -0.000 0.000 0.274 58 I C 0.980 177.114 176.117 0.028 0.000 1.215 58 I CA 0.308 61.589 61.300 -0.032 0.000 1.215 58 I CB 0.070 38.019 38.000 -0.085 0.000 1.441 58 I HN 1.386 nan 8.210 nan 0.000 0.677 59 A N 0.864 123.719 122.820 0.058 0.000 6.641 59 A HA -0.214 4.106 4.320 -0.000 0.000 0.244 59 A C 0.744 178.348 177.584 0.034 0.000 2.164 59 A CA 0.777 52.858 52.037 0.073 0.000 0.704 59 A CB -1.782 17.288 19.000 0.117 0.000 0.982 59 A HN 1.945 nan 8.150 nan 0.000 0.376 60 C N -4.490 114.790 119.300 -0.034 0.000 5.672 60 C HA 0.285 4.745 4.460 -0.000 0.000 0.255 60 C C -1.065 173.836 174.990 -0.148 0.000 0.572 60 C CA 0.772 59.759 59.018 -0.051 0.000 2.291 60 C CB -1.444 26.282 27.740 -0.022 0.000 1.592 60 C HN 1.607 nan 8.230 nan 0.000 0.315 61 L N 2.831 123.860 121.223 -0.323 0.000 2.272 61 L HA 0.517 4.857 4.340 -0.000 0.000 0.289 61 L C -2.351 174.032 176.870 -0.811 0.000 1.032 61 L CA -1.302 53.228 54.840 -0.517 0.000 0.810 61 L CB 0.515 42.228 42.059 -0.578 0.000 1.205 61 L HN 0.171 nan 8.230 nan 0.000 0.422 62 P HA -0.004 nan 4.420 nan 0.000 0.256 62 P C -0.987 176.172 177.300 -0.234 0.000 1.173 62 P CA 0.742 63.694 63.100 -0.248 0.000 0.768 62 P CB 0.240 31.881 31.700 -0.098 0.000 0.758 63 Y N 2.547 122.884 120.300 0.062 0.000 2.851 63 Y HA 0.797 5.347 4.550 0.000 0.000 0.227 63 Y C 0.803 176.748 175.900 0.075 0.000 1.808 63 Y CA -0.639 57.489 58.100 0.048 0.000 1.167 63 Y CB -0.231 38.244 38.460 0.025 0.000 1.215 63 Y HN 0.317 nan 8.280 nan 0.000 0.533 64 A N 0.000 122.986 122.820 0.277 0.000 2.254 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 64 A CA 0.000 52.164 52.037 0.212 0.000 0.836 64 A CB 0.000 19.071 19.000 0.118 0.000 0.831 64 A HN 0.000 nan 8.150 nan 0.000 0.486