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 2er8_1_B DATA FIRST_RESID 33 DATA SEQUENCE RKFACVECRQ QKSKCDAHER APEPCTKCAK KNVPCILKRD FRRTYKRARN DATA SEQUENCE EAIEKRFKEL TRTLTNL 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 33 R HA 0.000 nan 4.340 nan 0.000 0.208 33 R C 0.000 176.258 176.300 -0.070 0.000 0.893 33 R CA 0.000 56.064 56.100 -0.059 0.000 0.921 33 R CB 0.000 30.271 30.300 -0.049 0.000 0.687 34 K N 2.143 122.468 120.400 -0.125 0.000 2.184 34 K HA 0.629 4.949 4.320 0.000 0.000 0.259 34 K C 0.277 176.998 176.600 0.202 0.000 1.119 34 K CA -0.122 56.070 56.287 -0.159 0.000 0.991 34 K CB -1.327 30.712 32.500 -0.768 0.000 1.522 34 K HN 1.000 nan 8.250 nan 0.000 0.405 35 F N 0.689 120.655 119.950 0.027 0.000 2.490 35 F HA 0.618 5.145 4.527 -0.000 0.000 0.336 35 F C 0.642 176.476 175.800 0.055 0.000 1.178 35 F CA -1.163 56.862 58.000 0.041 0.000 1.301 35 F CB 0.815 39.849 39.000 0.056 0.000 1.175 35 F HN 0.422 nan 8.300 nan 0.000 0.593 36 A N 1.789 124.588 122.820 -0.035 0.000 2.304 36 A HA 0.472 4.792 4.320 0.000 0.000 0.301 36 A C 0.075 177.440 177.584 -0.366 0.000 1.132 36 A CA -0.384 51.556 52.037 -0.161 0.000 0.819 36 A CB 0.329 19.299 19.000 -0.050 0.000 1.094 36 A HN 1.208 nan 8.150 nan 0.000 0.492 37 C N 0.959 120.064 119.300 -0.325 0.000 2.633 37 C HA 0.403 4.863 4.460 0.000 0.000 0.345 37 C C 1.820 176.630 174.990 -0.300 0.000 1.384 37 C CA -0.056 58.743 59.018 -0.364 0.000 2.418 37 C CB -0.613 26.968 27.740 -0.264 0.000 2.425 37 C HN 0.738 nan 8.230 nan 0.000 0.705 38 V N 1.359 121.039 119.914 -0.390 0.000 2.231 38 V HA -0.164 3.956 4.120 0.000 0.000 0.248 38 V C 2.920 178.706 176.094 -0.514 0.000 1.054 38 V CA 2.484 64.382 62.300 -0.669 0.000 1.015 38 V CB -0.966 30.339 31.823 -0.862 0.000 0.638 38 V HN 0.942 nan 8.190 nan 0.000 0.444 39 E N -0.376 119.621 120.200 -0.338 0.000 2.038 39 E HA -0.233 4.117 4.350 0.000 0.000 0.195 39 E C 2.304 178.831 176.600 -0.121 0.000 1.000 39 E CA 1.896 58.174 56.400 -0.204 0.000 0.803 39 E CB -0.675 28.935 29.700 -0.150 0.000 0.750 39 E HN 0.673 nan 8.360 nan 0.000 0.448 40 C N 0.374 119.606 119.300 -0.112 0.000 2.413 40 C HA -0.092 4.368 4.460 0.000 0.000 0.277 40 C C 2.707 177.681 174.990 -0.028 0.000 1.265 40 C CA 0.467 59.446 59.018 -0.065 0.000 1.752 40 C CB -0.878 26.822 27.740 -0.067 0.000 1.998 40 C HN 0.402 nan 8.230 nan 0.000 0.489 41 R N 0.219 120.714 120.500 -0.009 0.000 2.081 41 R HA -0.168 4.172 4.340 0.000 0.000 0.235 41 R C 2.296 178.678 176.300 0.137 0.000 1.131 41 R CA 1.628 57.786 56.100 0.098 0.000 0.960 41 R CB -0.388 30.058 30.300 0.243 0.000 0.856 41 R HN 0.484 nan 8.270 nan 0.000 0.436 42 Q N 0.721 120.613 119.800 0.154 0.000 2.119 42 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 42 Q C 1.350 177.351 176.000 0.002 0.000 0.972 42 Q CA 1.640 57.522 55.803 0.131 0.000 0.847 42 Q CB 0.077 28.883 28.738 0.114 0.000 0.903 42 Q HN 0.066 nan 8.270 nan 0.000 0.433 43 Q N 0.120 119.912 119.800 -0.014 0.000 2.320 43 Q HA 0.209 4.549 4.340 0.000 0.000 0.201 43 Q C -0.591 175.391 176.000 -0.030 0.000 0.910 43 Q CA 0.155 55.938 55.803 -0.033 0.000 0.946 43 Q CB 0.320 29.038 28.738 -0.035 0.000 1.062 43 Q HN 0.320 nan 8.270 nan 0.000 0.503 44 K N 0.106 120.496 120.400 -0.018 0.000 3.071 44 K HA -0.183 4.137 4.320 0.000 0.000 0.262 44 K C -0.617 175.979 176.600 -0.008 0.000 0.977 44 K CA 0.738 57.020 56.287 -0.008 0.000 0.721 44 K CB -2.044 30.447 32.500 -0.015 0.000 1.293 44 K HN 0.395 nan 8.250 nan 0.000 0.475 45 S N -0.280 115.412 115.700 -0.013 0.000 2.638 45 S HA 0.373 4.843 4.470 0.000 0.000 0.298 45 S C -0.120 174.472 174.600 -0.013 0.000 1.111 45 S CA -1.141 57.050 58.200 -0.014 0.000 1.027 45 S CB 2.287 65.475 63.200 -0.021 0.000 1.064 45 S HN 0.284 nan 8.310 nan 0.000 0.525 46 K N 0.754 121.148 120.400 -0.009 0.000 2.412 46 K HA 0.189 4.509 4.320 0.000 0.000 0.284 46 K C -0.684 175.909 176.600 -0.012 0.000 1.046 46 K CA -0.411 55.872 56.287 -0.007 0.000 0.999 46 K CB -0.201 32.297 32.500 -0.003 0.000 0.941 46 K HN 0.713 nan 8.250 nan 0.000 0.474 47 C N 5.371 124.663 119.300 -0.013 0.000 2.329 47 C HA 0.373 4.833 4.460 0.000 0.000 0.329 47 C C 0.350 175.339 174.990 -0.001 0.000 1.275 47 C CA -0.524 58.481 59.018 -0.022 0.000 1.726 47 C CB 0.292 28.005 27.740 -0.045 0.000 2.291 47 C HN 1.017 nan 8.230 nan 0.000 0.514 48 D N 3.477 123.878 120.400 0.002 0.000 2.479 48 D HA 0.133 4.773 4.640 0.000 0.000 0.218 48 D C 1.350 177.672 176.300 0.037 0.000 1.177 48 D CA 0.385 54.401 54.000 0.025 0.000 0.830 48 D CB -0.150 40.660 40.800 0.016 0.000 1.014 48 D HN 0.587 nan 8.370 nan 0.000 0.503 49 A N 0.909 123.739 122.820 0.016 0.000 1.917 49 A HA -0.317 4.003 4.320 0.000 0.000 0.219 49 A C 2.130 179.744 177.584 0.051 0.000 1.182 49 A CA 1.738 53.778 52.037 0.006 0.000 0.633 49 A CB -1.298 17.675 19.000 -0.044 0.000 0.819 49 A HN 0.494 nan 8.150 nan 0.000 0.448 50 H N -0.336 118.745 119.070 0.019 0.000 2.489 50 H HA -0.096 4.460 4.556 -0.000 0.000 0.295 50 H C 2.008 177.360 175.328 0.041 0.000 1.082 50 H CA 2.187 58.272 56.048 0.062 0.000 1.295 50 H CB 0.093 29.917 29.762 0.103 0.000 1.380 50 H HN 0.645 nan 8.280 nan 0.000 0.548 51 E N 1.066 121.362 120.200 0.159 0.000 2.290 51 E HA 0.084 4.434 4.350 0.000 0.000 0.197 51 E C 2.095 178.716 176.600 0.035 0.000 0.948 51 E CA -0.219 56.245 56.400 0.106 0.000 0.895 51 E CB -0.083 29.675 29.700 0.097 0.000 0.865 51 E HN 0.206 nan 8.360 nan 0.000 0.486 52 R N 0.191 120.704 120.500 0.021 0.000 2.339 52 R HA 0.370 4.710 4.340 0.000 0.000 0.199 52 R C 1.383 177.673 176.300 -0.015 0.000 1.018 52 R CA 0.538 56.638 56.100 -0.000 0.000 1.036 52 R CB -1.381 28.916 30.300 -0.005 0.000 0.899 52 R HN 0.712 nan 8.270 nan 0.000 0.473 53 A N 0.941 123.743 122.820 -0.031 0.000 5.938 53 A HA -0.256 4.064 4.320 0.000 0.000 0.284 53 A C -1.397 176.165 177.584 -0.038 0.000 1.994 53 A CA 0.601 52.611 52.037 -0.045 0.000 0.717 53 A CB -1.808 17.174 19.000 -0.029 0.000 1.191 53 A HN 0.230 nan 8.150 nan 0.000 0.377 54 P HA 0.224 nan 4.420 nan 0.000 0.219 54 P C 0.783 178.069 177.300 -0.024 0.000 1.146 54 P CA 1.934 65.019 63.100 -0.025 0.000 0.808 54 P CB -0.303 31.385 31.700 -0.021 0.000 0.779 55 E N 1.025 121.212 120.200 -0.022 0.000 2.366 55 E HA 0.155 4.505 4.350 0.000 0.000 0.266 55 E C -2.367 174.218 176.600 -0.025 0.000 1.015 55 E CA -2.208 54.179 56.400 -0.021 0.000 0.906 55 E CB -1.563 28.128 29.700 -0.016 0.000 0.979 55 E HN 0.214 nan 8.360 nan 0.000 0.443 56 P HA -0.052 nan 4.420 nan 0.000 0.266 56 P C 0.529 177.809 177.300 -0.034 0.000 1.180 56 P CA 0.067 63.146 63.100 -0.036 0.000 0.765 56 P CB 0.165 31.843 31.700 -0.037 0.000 0.806 57 C N 1.733 121.008 119.300 -0.041 0.000 2.703 57 C HA 0.105 4.565 4.460 0.000 0.000 0.411 57 C C 2.281 177.252 174.990 -0.031 0.000 1.290 57 C CA 0.594 59.591 59.018 -0.034 0.000 2.054 57 C CB -0.662 27.052 27.740 -0.044 0.000 2.732 57 C HN 0.832 nan 8.230 nan 0.000 0.650 58 T N 1.463 116.004 114.554 -0.022 0.000 2.592 58 T HA -0.279 4.071 4.350 0.000 0.000 0.267 58 T C 1.615 176.300 174.700 -0.025 0.000 1.060 58 T CA 2.094 64.182 62.100 -0.020 0.000 1.167 58 T CB -0.500 68.360 68.868 -0.014 0.000 0.863 58 T HN 0.831 nan 8.240 nan 0.000 0.431 59 K N 0.812 121.195 120.400 -0.028 0.000 2.000 59 K HA -0.088 4.232 4.320 0.000 0.000 0.218 59 K C 2.658 179.235 176.600 -0.039 0.000 1.053 59 K CA 1.557 57.824 56.287 -0.033 0.000 0.946 59 K CB -1.488 30.990 32.500 -0.037 0.000 0.723 59 K HN 0.533 nan 8.250 nan 0.000 0.446 60 C N 0.608 119.879 119.300 -0.049 0.000 2.409 60 C HA -0.096 4.364 4.460 0.000 0.000 0.284 60 C C 2.802 177.766 174.990 -0.043 0.000 1.354 60 C CA 0.665 59.650 59.018 -0.055 0.000 1.787 60 C CB -1.151 26.548 27.740 -0.068 0.000 1.900 60 C HN 0.531 nan 8.230 nan 0.000 0.520 61 A N 0.325 123.124 122.820 -0.036 0.000 1.874 61 A HA -0.113 4.207 4.320 0.000 0.000 0.214 61 A C 2.023 179.592 177.584 -0.026 0.000 1.189 61 A CA 1.599 53.618 52.037 -0.029 0.000 0.615 61 A CB -0.493 18.492 19.000 -0.025 0.000 0.830 61 A HN 0.441 nan 8.150 nan 0.000 0.443 62 K N 0.253 120.638 120.400 -0.025 0.000 2.520 62 K HA -0.061 4.259 4.320 0.000 0.000 0.197 62 K C 1.038 177.625 176.600 -0.023 0.000 1.043 62 K CA 1.274 57.548 56.287 -0.021 0.000 0.944 62 K CB -0.111 32.377 32.500 -0.020 0.000 0.770 62 K HN 0.484 nan 8.250 nan 0.000 0.480 63 K N -0.467 119.917 120.400 -0.027 0.000 2.438 63 K HA 0.173 4.493 4.320 0.000 0.000 0.206 63 K C -0.599 175.984 176.600 -0.029 0.000 1.081 63 K CA -0.057 56.213 56.287 -0.028 0.000 1.053 63 K CB 0.433 32.913 32.500 -0.034 0.000 0.908 63 K HN 0.181 nan 8.250 nan 0.000 0.556 64 N N 1.752 120.435 118.700 -0.028 0.000 2.705 64 N HA -0.151 4.589 4.740 0.000 0.000 0.255 64 N C -0.825 174.666 175.510 -0.031 0.000 1.008 64 N CA 0.692 53.726 53.050 -0.027 0.000 0.742 64 N CB -1.129 37.345 38.487 -0.022 0.000 0.906 64 N HN 0.039 nan 8.380 nan 0.000 0.541 65 V N -3.124 116.767 119.914 -0.038 0.000 2.709 65 V HA 0.592 4.712 4.120 0.000 0.000 0.308 65 V C -2.428 173.634 176.094 -0.053 0.000 1.062 65 V CA -2.202 60.071 62.300 -0.045 0.000 0.901 65 V CB 1.918 33.710 31.823 -0.052 0.000 1.003 65 V HN -0.167 nan 8.190 nan 0.000 0.425 66 P HA -0.000 nan 4.420 nan 0.000 0.257 66 P C -0.165 177.088 177.300 -0.078 0.000 1.162 66 P CA 0.252 63.317 63.100 -0.058 0.000 0.762 66 P CB 0.048 31.715 31.700 -0.054 0.000 0.753 67 C N 7.439 126.693 119.300 -0.076 0.000 2.252 67 C HA 0.304 4.764 4.460 0.000 0.000 0.342 67 C C 0.047 174.973 174.990 -0.106 0.000 1.110 67 C CA -0.658 58.302 59.018 -0.097 0.000 1.581 67 C CB -2.200 25.492 27.740 -0.080 0.000 2.087 67 C HN 0.362 nan 8.230 nan 0.000 0.500 68 I N 6.478 126.965 120.570 -0.139 0.000 2.488 68 I HA 0.474 4.644 4.170 0.000 0.000 0.299 68 I C 0.254 176.264 176.117 -0.178 0.000 0.984 68 I CA -0.657 60.563 61.300 -0.133 0.000 1.250 68 I CB 1.286 39.204 38.000 -0.136 0.000 1.389 68 I HN 0.476 nan 8.210 nan 0.000 0.488 69 L N 3.826 124.976 121.223 -0.121 0.000 2.330 69 L HA 0.803 5.143 4.340 0.000 0.000 0.271 69 L C 0.171 177.050 176.870 0.015 0.000 1.013 69 L CA -0.837 53.911 54.840 -0.153 0.000 0.816 69 L CB 1.433 43.466 42.059 -0.043 0.000 1.287 69 L HN 0.730 nan 8.230 nan 0.000 0.435 70 K N 0.532 120.992 120.400 0.099 0.000 2.618 70 K HA 0.514 4.834 4.320 0.000 0.000 0.322 70 K C 0.283 177.109 176.600 0.376 0.000 1.267 70 K CA 0.054 56.485 56.287 0.241 0.000 1.083 70 K CB 0.240 32.840 32.500 0.166 0.000 1.386 70 K HN 0.729 nan 8.250 nan 0.000 0.509 71 R N 0.154 120.985 120.500 0.552 0.000 2.226 71 R HA -0.118 4.222 4.340 0.000 0.000 0.246 71 R C 2.119 178.583 176.300 0.274 0.000 1.161 71 R CA 3.201 59.583 56.100 0.471 0.000 0.997 71 R CB -1.480 28.902 30.300 0.137 0.000 0.870 71 R HN 1.310 nan 8.270 nan 0.000 0.465 72 D N -0.718 119.815 120.400 0.220 0.000 2.183 72 D HA 0.164 4.804 4.640 0.000 0.000 0.205 72 D C 0.852 177.242 176.300 0.150 0.000 0.962 72 D CA 0.223 54.313 54.000 0.151 0.000 0.849 72 D CB -0.261 40.608 40.800 0.116 0.000 0.978 72 D HN 0.607 nan 8.370 nan 0.000 0.488 73 F N 1.647 121.639 119.950 0.069 0.000 2.594 73 F HA 0.165 4.692 4.527 0.000 0.000 0.384 73 F C 0.716 176.542 175.800 0.042 0.000 1.060 73 F CA 0.252 58.278 58.000 0.043 0.000 1.278 73 F CB 0.563 39.574 39.000 0.018 0.000 0.977 73 F HN 0.007 nan 8.300 nan 0.000 0.576 74 R N 5.755 125.633 120.500 -1.037 0.000 2.561 74 R HA 0.289 4.629 4.340 0.000 0.000 0.297 74 R C -0.419 175.282 176.300 -0.998 0.000 0.969 74 R CA -1.179 54.508 56.100 -0.689 0.000 0.879 74 R CB 1.904 32.011 30.300 -0.322 0.000 1.178 74 R HN 0.759 nan 8.270 nan 0.000 0.445 75 R N 0.711 120.952 120.500 -0.431 0.000 2.697 75 R HA 0.033 4.373 4.340 0.000 0.000 0.265 75 R C -0.526 175.699 176.300 -0.125 0.000 1.009 75 R CA 0.802 56.794 56.100 -0.180 0.000 1.099 75 R CB 0.550 30.801 30.300 -0.081 0.000 0.965 75 R HN 0.367 nan 8.270 nan 0.000 0.428 76 T N 4.378 118.893 114.554 -0.066 0.000 2.758 76 T HA 0.201 4.551 4.350 0.000 0.000 0.285 76 T C -1.010 173.659 174.700 -0.051 0.000 0.981 76 T CA -0.271 61.832 62.100 0.006 0.000 0.965 76 T CB 0.323 69.213 68.868 0.037 0.000 0.927 76 T HN 0.332 nan 8.240 nan 0.000 0.448 77 Y N 4.905 125.199 120.300 -0.009 0.000 2.594 77 Y HA 0.134 4.684 4.550 0.000 0.000 0.344 77 Y C 1.791 177.693 175.900 0.004 0.000 1.185 77 Y CA -0.701 57.399 58.100 -0.001 0.000 1.565 77 Y CB 0.177 38.633 38.460 -0.007 0.000 1.415 77 Y HN 0.496 nan 8.280 nan 0.000 0.488 78 K N 1.647 122.059 120.400 0.021 0.000 1.988 78 K HA -0.287 4.033 4.320 0.000 0.000 0.221 78 K C 2.020 178.648 176.600 0.046 0.000 1.053 78 K CA 1.522 57.824 56.287 0.025 0.000 0.959 78 K CB -0.426 32.071 32.500 -0.006 0.000 0.728 78 K HN 0.564 nan 8.250 nan 0.000 0.447 79 R N 0.496 121.024 120.500 0.047 0.000 2.162 79 R HA -0.252 4.088 4.340 0.000 0.000 0.245 79 R C 2.399 178.735 176.300 0.060 0.000 1.129 79 R CA 2.204 58.334 56.100 0.050 0.000 0.940 79 R CB -0.534 29.800 30.300 0.057 0.000 0.875 79 R HN 0.388 nan 8.270 nan 0.000 0.437 80 A N 0.729 123.601 122.820 0.088 0.000 1.841 80 A HA -0.250 4.070 4.320 0.000 0.000 0.216 80 A C 2.138 179.756 177.584 0.056 0.000 1.199 80 A CA 1.786 53.866 52.037 0.071 0.000 0.621 80 A CB -0.862 18.189 19.000 0.085 0.000 0.835 80 A HN 0.468 nan 8.150 nan 0.000 0.445 81 R N -0.307 120.232 120.500 0.065 0.000 2.153 81 R HA -0.234 4.106 4.340 0.000 0.000 0.252 81 R C 1.707 178.028 176.300 0.035 0.000 1.158 81 R CA 2.106 58.234 56.100 0.048 0.000 0.975 81 R CB -0.478 29.852 30.300 0.050 0.000 0.871 81 R HN 0.623 nan 8.270 nan 0.000 0.450 82 N N 0.127 118.847 118.700 0.032 0.000 2.135 82 N HA -0.148 4.592 4.740 0.000 0.000 0.186 82 N C 2.072 177.600 175.510 0.029 0.000 1.027 82 N CA 1.775 54.839 53.050 0.022 0.000 0.849 82 N CB -0.576 37.921 38.487 0.016 0.000 1.002 82 N HN 0.506 nan 8.380 nan 0.000 0.425 83 E N 1.527 121.747 120.200 0.033 0.000 2.097 83 E HA -0.123 4.227 4.350 0.000 0.000 0.196 83 E C 2.060 178.683 176.600 0.040 0.000 1.000 83 E CA 1.647 58.068 56.400 0.035 0.000 0.804 83 E CB -0.935 28.784 29.700 0.032 0.000 0.740 83 E HN 0.457 nan 8.360 nan 0.000 0.454 84 A N 0.619 123.461 122.820 0.038 0.000 1.845 84 A HA -0.030 4.290 4.320 0.000 0.000 0.215 84 A C 2.533 180.148 177.584 0.053 0.000 1.195 84 A CA 1.662 53.723 52.037 0.040 0.000 0.616 84 A CB -0.452 18.568 19.000 0.033 0.000 0.832 84 A HN 0.532 nan 8.150 nan 0.000 0.443 85 I N -0.673 119.926 120.570 0.048 0.000 2.208 85 I HA -0.290 3.880 4.170 0.000 0.000 0.245 85 I C 2.616 178.796 176.117 0.105 0.000 1.097 85 I CA 1.961 63.297 61.300 0.059 0.000 1.363 85 I CB -0.439 37.571 38.000 0.017 0.000 1.051 85 I HN 0.562 nan 8.210 nan 0.000 0.413 86 E N 1.405 121.658 120.200 0.088 0.000 2.051 86 E HA -0.272 4.078 4.350 0.000 0.000 0.192 86 E C 2.492 179.192 176.600 0.166 0.000 0.991 86 E CA 2.035 58.519 56.400 0.139 0.000 0.799 86 E CB 0.015 29.769 29.700 0.090 0.000 0.748 86 E HN 0.432 nan 8.360 nan 0.000 0.449 87 K N 1.385 121.845 120.400 0.100 0.000 2.002 87 K HA -0.137 4.183 4.320 0.000 0.000 0.209 87 K C 2.050 178.695 176.600 0.075 0.000 1.048 87 K CA 1.603 57.933 56.287 0.071 0.000 0.930 87 K CB -0.886 31.641 32.500 0.046 0.000 0.714 87 K HN 0.092 nan 8.250 nan 0.000 0.438 88 R N -1.370 119.182 120.500 0.087 0.000 2.159 88 R HA -0.060 4.280 4.340 0.000 0.000 0.237 88 R C 2.190 178.562 176.300 0.121 0.000 1.131 88 R CA 1.534 57.683 56.100 0.082 0.000 0.982 88 R CB -0.375 29.973 30.300 0.080 0.000 0.868 88 R HN 0.557 nan 8.270 nan 0.000 0.453 89 F N 1.387 121.341 119.950 0.005 0.000 2.098 89 F HA -0.082 4.445 4.527 0.000 0.000 0.294 89 F C 1.884 177.686 175.800 0.004 0.000 1.107 89 F CA 1.419 59.422 58.000 0.005 0.000 1.234 89 F CB -0.143 38.861 39.000 0.005 0.000 1.002 89 F HN -0.185 nan 8.300 nan 0.000 0.472 90 K N 0.208 120.533 120.400 -0.126 0.000 2.032 90 K HA -0.275 4.046 4.320 0.000 0.000 0.209 90 K C 2.135 178.620 176.600 -0.191 0.000 1.048 90 K CA 1.953 58.108 56.287 -0.221 0.000 0.927 90 K CB -0.493 31.977 32.500 -0.050 0.000 0.712 90 K HN 0.403 nan 8.250 nan 0.000 0.441 91 E N 0.961 121.104 120.200 -0.094 0.000 2.097 91 E HA -0.247 4.103 4.350 0.000 0.000 0.196 91 E C 2.004 178.546 176.600 -0.096 0.000 1.000 91 E CA 1.168 57.526 56.400 -0.070 0.000 0.804 91 E CB -0.015 29.669 29.700 -0.027 0.000 0.740 91 E HN 0.146 nan 8.360 nan 0.000 0.454 92 L N 0.631 121.780 121.223 -0.122 0.000 1.988 92 L HA -0.117 4.223 4.340 0.000 0.000 0.207 92 L C 2.275 179.041 176.870 -0.174 0.000 1.071 92 L CA 2.445 57.215 54.840 -0.116 0.000 0.744 92 L CB -1.193 40.820 42.059 -0.076 0.000 0.893 92 L HN 0.082 nan 8.230 nan 0.000 0.433 93 T N 0.303 114.658 114.554 -0.331 0.000 2.597 93 T HA -0.322 4.028 4.350 0.000 0.000 0.267 93 T C 1.967 176.560 174.700 -0.178 0.000 1.053 93 T CA 2.173 64.088 62.100 -0.309 0.000 1.165 93 T CB -0.407 68.171 68.868 -0.483 0.000 0.863 93 T HN 0.378 nan 8.240 nan 0.000 0.427 94 R N 0.377 120.778 120.500 -0.164 0.000 2.112 94 R HA -0.174 4.166 4.340 0.000 0.000 0.242 94 R C 2.486 178.742 176.300 -0.074 0.000 1.137 94 R CA 2.209 58.249 56.100 -0.101 0.000 0.944 94 R CB -0.788 29.462 30.300 -0.084 0.000 0.857 94 R HN 0.387 nan 8.270 nan 0.000 0.435 95 T N 1.794 116.306 114.554 -0.070 0.000 2.737 95 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