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 1qvf_1_Y DATA FIRST_RESID 10 DATA SEQUENCE RTGRFGPRYG LKIRVRVADV EIKHKKKHKC PVCGFKKLKR AGTGIWMCGH DATA SEQUENCE CGYKIAGGCY QPETVAGKAV MKA 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 10 R HA 0.000 nan 4.340 nan 0.000 0.000 10 R C 0.000 176.199 176.300 -0.169 0.000 0.000 10 R CA 0.000 56.055 56.100 -0.074 0.000 0.000 10 R CB 0.000 30.281 30.300 -0.032 0.000 0.000 11 T N -0.021 114.451 114.554 -0.136 0.000 3.077 11 T HA 0.017 4.367 4.350 -0.000 0.000 0.269 11 T C 1.490 176.100 174.700 -0.149 0.000 1.146 11 T CA 1.473 63.460 62.100 -0.188 0.000 1.091 11 T CB -0.813 68.096 68.868 0.068 0.000 0.892 11 T HN 0.569 nan 8.240 nan 0.000 0.533 12 G N 2.049 110.788 108.800 -0.101 0.000 2.479 12 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 12 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 12 G C 1.566 176.431 174.900 -0.058 0.000 1.115 12 G CA 0.712 45.784 45.100 -0.047 0.000 0.757 12 G HN 0.646 nan 8.290 nan 0.000 0.560 13 R N -0.593 119.808 120.500 -0.166 0.000 2.189 13 R HA 0.105 4.445 4.340 -0.000 0.000 0.223 13 R C 1.665 177.988 176.300 0.037 0.000 1.092 13 R CA 0.862 56.889 56.100 -0.121 0.000 0.989 13 R CB -0.645 29.526 30.300 -0.215 0.000 0.876 13 R HN 0.410 nan 8.270 nan 0.000 0.457 14 F N 1.898 121.894 119.950 0.077 0.000 2.811 14 F HA 0.178 4.705 4.527 0.000 0.000 0.301 14 F C 1.793 177.571 175.800 -0.036 0.000 1.151 14 F CA -0.123 57.934 58.000 0.096 0.000 1.412 14 F CB 0.075 39.208 39.000 0.221 0.000 1.113 14 F HN 0.363 nan 8.300 nan 0.000 0.579 15 G N 2.352 111.234 108.800 0.136 0.000 2.594 15 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.297 15 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.297 15 G C -1.757 173.150 174.900 0.013 0.000 1.273 15 G CA 0.043 45.168 45.100 0.042 0.000 0.974 15 G HN 0.220 nan 8.290 nan 0.000 0.552 16 P HA 0.227 nan 4.420 nan 0.000 0.254 16 P C 0.344 177.564 177.300 -0.133 0.000 1.494 16 P CA 0.034 63.101 63.100 -0.056 0.000 0.961 16 P CB 0.125 31.798 31.700 -0.045 0.000 1.493 17 R N -0.824 119.515 120.500 -0.268 0.000 2.573 17 R HA 0.392 4.731 4.340 -0.000 0.000 0.272 17 R C 0.348 176.304 176.300 -0.574 0.000 1.009 17 R CA -0.531 55.211 56.100 -0.596 0.000 1.059 17 R CB 0.447 30.064 30.300 -1.138 0.000 1.112 17 R HN 0.056 nan 8.270 nan 0.000 0.517 18 Y N -1.028 119.217 120.300 -0.093 0.000 3.717 18 Y HA -0.331 4.219 4.550 -0.000 0.000 0.389 18 Y C 0.870 176.725 175.900 -0.075 0.000 1.263 18 Y CA 0.595 58.619 58.100 -0.128 0.000 2.057 18 Y CB -1.515 36.787 38.460 -0.264 0.000 0.874 18 Y HN 1.032 nan 8.280 nan 0.000 0.450 19 G N -0.059 108.782 108.800 0.069 0.000 2.663 19 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.686 19 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.686 19 G C 0.235 175.172 174.900 0.061 0.000 1.288 19 G CA -0.417 44.712 45.100 0.048 0.000 0.836 19 G HN 0.304 nan 8.290 nan 0.000 0.584 20 L N 0.364 121.613 121.223 0.043 0.000 1.944 20 L HA -0.146 4.194 4.340 -0.000 0.000 0.218 20 L C 3.176 180.073 176.870 0.046 0.000 1.075 20 L CA 2.511 57.377 54.840 0.044 0.000 0.767 20 L CB -0.593 41.483 42.059 0.029 0.000 0.890 20 L HN 0.793 nan 8.230 nan 0.000 0.434 21 K N 0.040 120.458 120.400 0.030 0.000 2.015 21 K HA -0.251 4.069 4.320 -0.000 0.000 0.216 21 K C 2.023 178.637 176.600 0.024 0.000 1.052 21 K CA 1.894 58.194 56.287 0.022 0.000 0.937 21 K CB -0.458 32.048 32.500 0.010 0.000 0.719 21 K HN 0.224 nan 8.250 nan 0.000 0.446 22 I N 1.242 121.824 120.570 0.021 0.000 2.087 22 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 22 I C 2.622 178.773 176.117 0.056 0.000 1.054 22 I CA 1.807 63.110 61.300 0.004 0.000 1.311 22 I CB -0.308 37.674 38.000 -0.030 0.000 1.024 22 I HN 0.294 nan 8.210 nan 0.000 0.402 23 R N 0.019 120.593 120.500 0.123 0.000 2.153 23 R HA -0.018 4.322 4.340 -0.000 0.000 0.218 23 R C 2.000 178.387 176.300 0.145 0.000 1.072 23 R CA 0.809 57.048 56.100 0.231 0.000 0.990 23 R CB -0.841 29.678 30.300 0.366 0.000 0.889 23 R HN 0.153 nan 8.270 nan 0.000 0.452 24 V N 1.895 121.862 119.914 0.088 0.000 2.343 24 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 24 V C 2.426 178.544 176.094 0.040 0.000 1.051 24 V CA 1.842 64.176 62.300 0.057 0.000 1.036 24 V CB -0.471 31.376 31.823 0.039 0.000 0.654 24 V HN 0.356 nan 8.190 nan 0.000 0.451 25 R N -0.790 119.727 120.500 0.028 0.000 2.148 25 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 25 R C 2.143 178.434 176.300 -0.015 0.000 1.088 25 R CA 0.971 57.070 56.100 -0.002 0.000 0.985 25 R CB -0.331 29.956 30.300 -0.022 0.000 0.880 25 R HN 0.394 nan 8.270 nan 0.000 0.451 26 V N 0.837 120.769 119.914 0.030 0.000 2.453 26 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 26 V C 2.364 178.469 176.094 0.019 0.000 1.048 26 V CA 1.899 64.221 62.300 0.037 0.000 1.049 26 V CB -0.405 31.539 31.823 0.202 0.000 0.672 26 V HN 0.362 nan 8.190 nan 0.000 0.457 27 A N -0.125 122.717 122.820 0.036 0.000 1.872 27 A HA -0.201 4.119 4.320 -0.000 0.000 0.214 27 A C 1.988 179.587 177.584 0.026 0.000 1.187 27 A CA 1.843 53.894 52.037 0.023 0.000 0.614 27 A CB -0.621 18.395 19.000 0.027 0.000 0.826 27 A HN 0.498 nan 8.150 nan 0.000 0.442 28 D N -0.104 120.308 120.400 0.020 0.000 2.087 28 D HA -0.135 4.505 4.640 -0.000 0.000 0.192 28 D C 2.087 178.402 176.300 0.025 0.000 0.993 28 D CA 1.689 55.702 54.000 0.021 0.000 0.828 28 D CB -0.601 40.206 40.800 0.011 0.000 0.968 28 D HN 0.167 nan 8.370 nan 0.000 0.448 29 V N 1.084 120.985 119.914 -0.020 0.000 2.332 29 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 29 V C 2.176 178.287 176.094 0.030 0.000 1.055 29 V CA 1.778 64.042 62.300 -0.059 0.000 1.038 29 V CB -0.470 31.193 31.823 -0.267 0.000 0.651 29 V HN 0.254 nan 8.190 nan 0.000 0.450 30 E N -0.537 119.690 120.200 0.046 0.000 2.274 30 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 30 E C 2.126 178.852 176.600 0.210 0.000 0.996 30 E CA 0.970 57.483 56.400 0.189 0.000 0.840 30 E CB -0.052 29.727 29.700 0.131 0.000 0.772 30 E HN 0.642 nan 8.360 nan 0.000 0.491 31 I N 1.294 121.940 120.570 0.127 0.000 2.202 31 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 31 I C 2.263 178.467 176.117 0.145 0.000 1.091 31 I CA 1.255 62.618 61.300 0.104 0.000 1.368 31 I CB 0.112 38.148 38.000 0.060 0.000 1.058 31 I HN -0.058 nan 8.210 nan 0.000 0.410 32 K N -0.301 120.202 120.400 0.171 0.000 2.032 32 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 32 K C 2.217 179.049 176.600 0.387 0.000 1.048 32 K CA 1.885 58.304 56.287 0.220 0.000 0.927 32 K CB -0.474 32.140 32.500 0.190 0.000 0.712 32 K HN 0.414 nan 8.250 nan 0.000 0.441 33 H N 1.389 120.630 119.070 0.285 0.000 2.319 33 H HA -0.102 4.454 4.556 0.000 0.000 0.297 33 H C 1.162 176.766 175.328 0.461 0.000 1.097 33 H CA 1.952 58.247 56.048 0.411 0.000 1.285 33 H CB 0.153 30.095 29.762 0.299 0.000 1.368 33 H HN 0.058 nan 8.280 nan 0.000 0.495 34 K N 0.314 120.875 120.400 0.269 0.000 2.404 34 K HA 0.083 4.403 4.320 -0.000 0.000 0.194 34 K C 0.498 177.100 176.600 0.003 0.000 1.023 34 K CA -0.126 56.219 56.287 0.096 0.000 1.094 34 K CB 0.576 33.106 32.500 0.050 0.000 0.841 34 K HN 0.198 nan 8.250 nan 0.000 0.523 35 K N 1.650 122.019 120.400 -0.051 0.000 2.286 35 K HA 0.037 4.357 4.320 -0.000 0.000 0.256 35 K C -0.130 176.108 176.600 -0.604 0.000 0.999 35 K CA 0.329 56.461 56.287 -0.259 0.000 0.908 35 K CB 0.406 32.786 32.500 -0.199 0.000 0.981 35 K HN -0.061 nan 8.250 nan 0.000 0.500 36 K N 2.243 122.406 120.400 -0.395 0.000 2.322 36 K HA 0.094 4.414 4.320 -0.000 0.000 0.283 36 K C -0.378 175.966 176.600 -0.427 0.000 1.042 36 K CA -0.112 55.989 56.287 -0.311 0.000 0.958 36 K CB 0.455 32.868 32.500 -0.146 0.000 0.984 36 K HN 0.433 nan 8.250 nan 0.000 0.473 37 H N 1.942 121.021 119.070 0.015 0.000 2.524 37 H HA 0.218 4.774 4.556 0.000 0.000 0.353 37 H C -0.557 174.768 175.328 -0.005 0.000 1.136 37 H CA -0.818 55.215 56.048 -0.024 0.000 1.193 37 H CB 1.526 31.243 29.762 -0.075 0.000 1.558 37 H HN 0.310 nan 8.280 nan 0.000 0.515 38 K N 1.561 122.019 120.400 0.098 0.000 2.310 38 K HA 0.150 4.470 4.320 -0.000 0.000 0.290 38 K C 0.214 176.863 176.600 0.082 0.000 1.077 38 K CA -0.277 56.046 56.287 0.060 0.000 0.922 38 K CB 0.627 33.136 32.500 0.016 0.000 1.057 38 K HN 0.435 nan 8.250 nan 0.000 0.479 39 C N 5.111 124.488 119.300 0.127 0.000 2.563 39 C HA 0.033 4.493 4.460 -0.000 0.000 0.411 39 C C -0.939 174.117 174.990 0.111 0.000 1.386 39 C CA -1.212 57.902 59.018 0.159 0.000 1.703 39 C CB 0.007 27.872 27.740 0.208 0.000 2.596 39 C HN 0.731 nan 8.230 nan 0.000 0.605 40 P HA -0.042 nan 4.420 nan 0.000 0.219 40 P C 1.635 178.903 177.300 -0.053 0.000 1.154 40 P CA 0.778 63.915 63.100 0.061 0.000 0.826 40 P CB 0.086 31.875 31.700 0.148 0.000 0.795 41 V N 0.383 120.180 119.914 -0.195 0.000 2.232 41 V HA -0.184 3.936 4.120 -0.000 0.000 0.239 41 V C 2.054 178.086 176.094 -0.103 0.000 1.040 41 V CA 1.914 64.022 62.300 -0.320 0.000 0.996 41 V CB -1.040 30.399 31.823 -0.640 0.000 0.638 41 V HN 0.256 nan 8.190 nan 0.000 0.453 42 C N 0.184 119.478 119.300 -0.011 0.000 2.614 42 C HA 0.626 5.086 4.460 -0.000 0.000 0.288 42 C C 1.767 176.822 174.990 0.109 0.000 2.416 42 C CA 0.149 59.216 59.018 0.082 0.000 1.848 42 C CB 0.105 27.956 27.740 0.185 0.000 1.922 42 C HN 0.611 nan 8.230 nan 0.000 0.512 43 G N -1.386 107.521 108.800 0.178 0.000 3.528 43 G HA2 0.337 4.297 3.960 -0.000 0.000 0.266 43 G HA3 0.337 4.297 3.960 -0.000 0.000 0.266 43 G C -0.144 174.834 174.900 0.129 0.000 1.004 43 G CA -0.023 45.151 45.100 0.122 0.000 0.853 43 G HN 0.519 nan 8.290 nan 0.000 0.501 44 F N 1.668 121.616 119.950 -0.003 0.000 2.459 44 F HA 0.318 4.845 4.527 -0.000 0.000 0.346 44 F C 1.146 176.942 175.800 -0.007 0.000 1.128 44 F CA -0.108 57.865 58.000 -0.045 0.000 1.268 44 F CB 1.160 40.068 39.000 -0.153 0.000 1.161 44 F HN -0.163 nan 8.300 nan 0.000 0.583 45 K N 4.372 124.733 120.400 -0.064 0.000 2.751 45 K HA 0.117 4.437 4.320 -0.000 0.000 0.252 45 K C -0.216 176.430 176.600 0.076 0.000 1.277 45 K CA 0.176 56.455 56.287 -0.014 0.000 1.226 45 K CB -0.079 32.354 32.500 -0.111 0.000 1.658 45 K HN 0.508 nan 8.250 nan 0.000 0.303 46 K N 1.637 122.139 120.400 0.171 0.000 2.972 46 K HA 0.239 4.559 4.320 -0.000 0.000 0.209 46 K C -0.561 176.160 176.600 0.202 0.000 1.128 46 K CA -0.188 56.211 56.287 0.187 0.000 1.024 46 K CB 0.663 33.306 32.500 0.239 0.000 0.754 46 K HN 0.167 nan 8.250 nan 0.000 0.454 47 L N 1.621 122.975 121.223 0.219 0.000 2.289 47 L HA 0.422 4.762 4.340 -0.000 0.000 0.285 47 L C -0.090 176.998 176.870 0.364 0.000 1.049 47 L CA -0.465 54.545 54.840 0.284 0.000 0.804 47 L CB 1.021 43.247 42.059 0.278 0.000 1.195 47 L HN 0.003 nan 8.230 nan 0.000 0.428 48 K N 3.203 123.814 120.400 0.351 0.000 2.426 48 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 48 K C -0.757 175.991 176.600 0.247 0.000 0.941 48 K CA -1.036 55.441 56.287 0.316 0.000 0.808 48 K CB 2.901 35.487 32.500 0.144 0.000 1.265 48 K HN 0.463 nan 8.250 nan 0.000 0.432 49 R N 1.137 121.643 120.500 0.010 0.000 2.489 49 R HA 0.065 4.405 4.340 -0.000 0.000 0.287 49 R C 0.314 176.401 176.300 -0.355 0.000 1.053 49 R CA 0.411 56.128 56.100 -0.637 0.000 1.036 49 R CB 0.819 30.552 30.300 -0.946 0.000 0.966 49 R HN 0.870 nan 8.270 nan 0.000 0.432 50 A N 3.194 125.798 122.820 -0.360 0.000 2.115 50 A HA 0.296 4.616 4.320 -0.000 0.000 0.211 50 A C 0.692 178.151 177.584 -0.209 0.000 1.169 50 A CA 0.924 52.839 52.037 -0.204 0.000 0.787 50 A CB 0.511 19.428 19.000 -0.138 0.000 0.858 50 A HN 0.830 nan 8.150 nan 0.000 0.474 51 G N -2.031 106.588 108.800 -0.301 0.000 2.340 51 G HA2 0.379 4.339 3.960 -0.000 0.000 0.299 51 G HA3 0.379 4.339 3.960 -0.000 0.000 0.299 51 G C -0.908 173.820 174.900 -0.286 0.000 1.291 51 G CA -0.033 44.934 45.100 -0.221 0.000 0.841 51 G HN 0.030 nan 8.290 nan 0.000 0.500 52 T N 1.317 115.750 114.554 -0.202 0.000 2.758 52 T HA 0.385 4.735 4.350 -0.000 0.000 0.281 52 T C 1.601 176.158 174.700 -0.238 0.000 0.963 52 T CA 2.116 64.081 62.100 -0.226 0.000 1.201 52 T CB 0.003 68.777 68.868 -0.156 0.000 0.906 52 T HN 2.283 nan 8.240 nan 0.000 0.528 53 G N 3.841 112.469 108.800 -0.286 0.000 2.166 53 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 53 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 53 G C 0.143 174.943 174.900 -0.167 0.000 0.986 53 G CA -0.129 44.890 45.100 -0.136 0.000 0.683 53 G HN 0.732 nan 8.290 nan 0.000 0.527 54 I N -0.491 119.823 120.570 -0.426 0.000 2.406 54 I HA 0.594 4.764 4.170 -0.000 0.000 0.290 54 I C -0.232 175.551 176.117 -0.557 0.000 0.999 54 I CA -1.014 60.096 61.300 -0.316 0.000 1.124 54 I CB 1.033 38.906 38.000 -0.213 0.000 1.289 54 I HN 0.093 nan 8.210 nan 0.000 0.441 55 W N 6.767 128.024 121.300 -0.071 0.000 2.761 55 W HA 0.759 5.419 4.660 -0.000 0.000 0.340 55 W C -0.301 176.180 176.519 -0.063 0.000 1.072 55 W CA -0.576 56.738 57.345 -0.052 0.000 1.215 55 W CB 1.538 30.968 29.460 -0.050 0.000 1.420 55 W HN 0.183 nan 8.180 nan 0.000 0.519 56 M N 2.258 121.988 119.600 0.217 0.000 2.520 56 M HA 0.458 4.938 4.480 -0.000 0.000 0.283 56 M C -1.561 174.849 176.300 0.184 0.000 1.237 56 M CA -0.600 54.780 55.300 0.133 0.000 0.885 56 M CB 1.850 34.487 32.600 0.061 0.000 1.727 56 M HN 0.616 nan 8.290 nan 0.000 0.468 57 C N 2.514 121.927 119.300 0.189 0.000 2.265 57 C HA 0.600 5.060 4.460 -0.000 0.000 0.332 57 C C 1.575 176.666 174.990 0.168 0.000 1.248 57 C CA -0.008 59.137 59.018 0.211 0.000 1.727 57 C CB -0.186 27.708 27.740 0.257 0.000 2.348 57 C HN 1.062 nan 8.230 nan 0.000 0.519 58 G N 2.639 111.535 108.800 0.159 0.000 2.559 58 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 58 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 58 G C 1.249 176.231 174.900 0.136 0.000 1.126 58 G CA 1.099 46.273 45.100 0.122 0.000 0.778 58 G HN 0.943 nan 8.290 nan 0.000 0.543 59 H N 0.401 119.501 119.070 0.051 0.000 2.276 59 H HA -0.068 4.488 4.556 -0.000 0.000 0.307 59 H C 2.514 177.834 175.328 -0.014 0.000 1.061 59 H CA 1.842 57.884 56.048 -0.011 0.000 1.336 59 H CB -0.469 29.265 29.762 -0.047 0.000 1.396 59 H HN 0.264 nan 8.280 nan 0.000 0.503 60 C N -1.218 118.045 119.300 -0.062 0.000 2.912 60 C HA 0.595 5.055 4.460 -0.000 0.000 0.274 60 C C 2.000 176.992 174.990 0.003 0.000 1.248 60 C CA 0.398 59.341 59.018 -0.126 0.000 1.694 60 C CB -0.042 27.655 27.740 -0.072 0.000 2.024 60 C HN 0.854 nan 8.230 nan 0.000 0.605 61 G N -0.313 108.530 108.800 0.072 0.000 2.176 61 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.253 61 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.253 61 G C -0.095 174.889 174.900 0.141 0.000 0.979 61 G CA 0.274 45.425 45.100 0.084 0.000 0.641 61 G HN 0.805 nan 8.290 nan 0.000 0.530 62 Y N 2.042 122.364 120.300 0.037 0.000 2.802 62 Y HA 0.383 4.933 4.550 0.000 0.000 0.333 62 Y C 0.743 176.684 175.900 0.068 0.000 1.244 62 Y CA 0.495 58.623 58.100 0.047 0.000 1.558 62 Y CB 0.374 38.866 38.460 0.055 0.000 1.233 62 Y HN 0.209 nan 8.280 nan 0.000 0.547 63 K N 8.188 128.392 120.400 -0.327 0.000 2.293 63 K HA 0.476 4.796 4.320 -0.000 0.000 0.267 63 K C -1.109 175.189 176.600 -0.504 0.000 1.010 63 K CA -0.529 55.590 56.287 -0.280 0.000 0.875 63 K CB 0.352 32.769 32.500 -0.137 0.000 1.106 63 K HN 0.733 nan 8.250 nan 0.000 0.450 64 I N 0.749 121.117 120.570 -0.337 0.000 2.863 64 I HA 0.596 4.766 4.170 -0.000 0.000 0.311 64 I C -0.261 175.857 176.117 0.002 0.000 1.026 64 I CA -1.417 59.735 61.300 -0.247 0.000 1.077 64 I CB 1.995 39.914 38.000 -0.135 0.000 1.262 64 I HN 0.428 nan 8.210 nan 0.000 0.461 65 A N 2.413 125.241 122.820 0.014 0.000 2.274 65 A HA 0.842 5.162 4.320 -0.000 0.000 0.309 65 A C 0.114 177.775 177.584 0.128 0.000 1.226 65 A CA -0.006 52.074 52.037 0.071 0.000 0.853 65 A CB 0.369 19.383 19.000 0.024 0.000 1.146 65 A HN 1.053 nan 8.150 nan 0.000 0.518 66 G N 0.774 109.730 108.800 0.261 0.000 3.021 66 G HA2 0.639 4.599 3.960 -0.000 0.000 0.290 66 G HA3 0.639 4.599 3.960 -0.000 0.000 0.290 66 G C 0.254 175.291 174.900 0.228 0.000 1.291 66 G CA -0.047 45.163 45.100 0.183 0.000 0.834 66 G HN 1.139 nan 8.290 nan 0.000 0.564 67 G N -1.628 107.280 108.800 0.180 0.000 2.611 67 G HA2 0.332 4.292 3.960 -0.000 0.000 0.273 67 G HA3 0.332 4.292 3.960 -0.000 0.000 0.273 67 G C 0.997 176.008 174.900 0.186 0.000 1.305 67 G CA 0.470 45.652 45.100 0.136 0.000 1.010 67 G HN 0.673 nan 8.290 nan 0.000 0.509 68 C N -1.947 117.312 119.300 -0.069 0.000 2.475 68 C HA 0.133 4.593 4.460 -0.000 0.000 0.279 68 C C 1.689 176.369 174.990 -0.517 0.000 1.322 68 C CA 0.519 59.265 59.018 -0.453 0.000 1.734 68 C CB -1.019 26.160 27.740 -0.936 0.000 2.005 68 C HN 0.624 nan 8.230 nan 0.000 0.495 69 Y N -0.181 120.242 120.300 0.205 0.000 2.588 69 Y HA 0.343 4.893 4.550 -0.000 0.000 0.247 69 Y C 0.460 176.674 175.900 0.524 0.000 1.157 69 Y CA -0.203 58.004 58.100 0.180 0.000 1.215 69 Y CB -0.075 38.271 38.460 -0.190 0.000 1.245 69 Y HN 0.352 nan 8.280 nan 0.000 0.534 70 Q N 0.798 120.908 119.800 0.518 0.000 2.377 70 Q HA 0.249 4.589 4.340 -0.000 0.000 0.279 70 Q C -2.376 173.342 176.000 -0.470 0.000 1.049 70 Q CA -2.195 53.588 55.803 -0.033 0.000 0.825 70 Q CB 2.777 31.500 28.738 -0.025 0.000 1.401 70 Q HN -0.201 nan 8.270 nan 0.000 0.404 71 P HA -0.128 nan 4.420 nan 0.000 0.221 71 P C -0.544 176.420 177.300 -0.560 0.000 1.150 71 P CA 1.124 63.347 63.100 -1.462 0.000 0.800 71 P CB 0.682 31.493 31.700 -1.482 0.000 0.787 72 E N -0.210 119.767 120.200 -0.372 0.000 2.248 72 E HA 0.340 4.690 4.350 -0.000 0.000 0.267 72 E C -0.227 176.312 176.600 -0.103 0.000 0.877 72 E CA -0.580 55.712 56.400 -0.180 0.000 0.759 72 E CB 1.947 31.562 29.700 -0.142 0.000 1.182 72 E HN -0.006 nan 8.360 nan 0.000 0.418 73 T N -1.901 112.622 114.554 -0.052 0.000 2.945 73 T HA 0.228 4.578 4.350 -0.000 0.000 0.286 73 T C 1.250 175.943 174.700 -0.012 0.000 1.025 73 T CA -0.806 61.284 62.100 -0.016 0.000 1.039 73 T CB 1.355 70.224 68.868 0.002 0.000 1.068 73 T HN 0.136 nan 8.240 nan 0.000 0.497 74 V N 1.404 121.317 119.914 -0.000 0.000 2.546 74 V HA -0.141 3.979 4.120 -0.000 0.000 0.254 74 V C 2.912 179.006 176.094 -0.000 0.000 1.076 74 V CA 2.297 64.597 62.300 0.000 0.000 1.087 74 V CB -1.582 30.245 31.823 0.006 0.000 0.674 74 V HN 1.065 nan 8.190 nan 0.000 0.470 75 A N 0.341 123.162 122.820 0.002 0.000 1.975 75 A HA 0.154 4.474 4.320 -0.000 0.000 0.215 75 A C 2.372 179.956 177.584 -0.000 0.000 1.170 75 A CA 1.213 53.252 52.037 0.003 0.000 0.656 75 A CB -0.812 18.192 19.000 0.006 0.000 0.821 75 A HN 0.499 nan 8.150 nan 0.000 0.449 76 G N 0.071 108.869 108.800 -0.004 0.000 2.443 76 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 76 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 76 G C 1.618 176.514 174.900 -0.007 0.000 1.131 76 G CA 1.010 46.106 45.100 -0.006 0.000 0.775 76 G HN 0.563 nan 8.290 nan 0.000 0.547 77 K N 0.492 120.886 120.400 -0.010 0.000 2.062 77 K HA 0.155 4.475 4.320 -0.000 0.000 0.205 77 K C 2.897 179.494 176.600 -0.004 0.000 1.051 77 K CA 0.794 57.076 56.287 -0.009 0.000 0.941 77 K CB -0.159 32.334 32.500 -0.012 0.000 0.719 77 K HN 0.228 nan 8.250 nan 0.000 0.440 78 A N 1.246 124.065 122.820 -0.002 0.000 2.024 78 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 78 A C 2.308 179.893 177.584 0.001 0.000 1.164 78 A CA 1.270 53.306 52.037 -0.000 0.000 0.643 78 A CB -0.608 18.393 19.000 0.001 0.000 0.806 78 A HN 0.060 nan 8.150 nan 0.000 0.451 79 V N 0.009 119.924 119.914 0.001 0.000 2.295 79 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 79 V C 2.608 178.704 176.094 0.003 0.000 1.049 79 V CA 2.223 64.525 62.300 0.003 0.000 1.024 79 V CB -0.810 31.015 31.823 0.004 0.000 0.648 79 V HN 0.602 nan 8.190 nan 0.000 0.447 80 M N -0.278 119.324 119.600 0.003 0.000 2.089 80 M HA -0.286 4.194 4.480 -0.000 0.000 0.257 80 M C 2.148 178.449 176.300 0.002 0.000 1.071 80 M CA 2.145 57.447 55.300 0.003 0.000 1.096 80 M CB -0.695 31.906 32.600 0.001 0.000 1.330 80 M HN 0.325 nan 8.290 nan 0.000 0.403 81 K N 0.777 121.178 120.400 0.001 0.000 1.969 81 K HA 0.042 4.362 4.320 -0.000 0.000 0.220 81 K C 1.283 177.884 176.600 0.002 0.000 1.040 81 K CA 0.874 57.161 56.287 0.001 0.000 0.981 81 K CB -0.774 31.726 32.500 0.000 0.000 0.746 81 K HN 0.305 nan 8.250 nan 0.000 0.444 82 A N 0.000 122.821 122.820 0.002 0.000 2.254 82 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 82 A CA 0.000 52.038 52.037 0.002 0.000 0.836 82 A CB 0.000 19.002 19.000 0.003 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486