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 1nji_1_1 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 0.000 176.203 176.300 -0.161 0.000 0.000 10 R CA 0.000 56.056 56.100 -0.073 0.000 0.000 10 R CB 0.000 30.280 30.300 -0.034 0.000 0.000 11 T N -0.017 114.459 114.554 -0.130 0.000 3.155 11 T HA 0.047 4.397 4.350 -0.000 0.000 0.264 11 T C 1.444 176.065 174.700 -0.132 0.000 1.160 11 T CA 1.317 63.310 62.100 -0.178 0.000 1.075 11 T CB -0.755 68.142 68.868 0.049 0.000 0.921 11 T HN 0.565 nan 8.240 nan 0.000 0.533 12 G N 1.979 110.725 108.800 -0.090 0.000 2.470 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.220 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.220 12 G C 1.564 176.439 174.900 -0.042 0.000 1.121 12 G CA 0.577 45.656 45.100 -0.035 0.000 0.766 12 G HN 0.636 nan 8.290 nan 0.000 0.553 13 R N -0.648 119.764 120.500 -0.147 0.000 2.237 13 R HA 0.143 4.483 4.340 -0.000 0.000 0.219 13 R C 1.566 177.904 176.300 0.063 0.000 1.080 13 R CA 0.672 56.711 56.100 -0.102 0.000 0.995 13 R CB -0.572 29.609 30.300 -0.198 0.000 0.875 13 R HN 0.404 nan 8.270 nan 0.000 0.462 14 F N 1.796 121.802 119.950 0.093 0.000 2.811 14 F HA 0.192 4.719 4.527 0.000 0.000 0.301 14 F C 1.775 177.579 175.800 0.008 0.000 1.151 14 F CA -0.122 57.961 58.000 0.139 0.000 1.412 14 F CB 0.189 39.352 39.000 0.271 0.000 1.113 14 F HN 0.362 nan 8.300 nan 0.000 0.579 15 G N 2.334 111.233 108.800 0.165 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 -1.790 173.129 174.900 0.031 0.000 1.273 15 G CA 0.052 45.190 45.100 0.062 0.000 0.974 15 G HN 0.214 nan 8.290 nan 0.000 0.552 16 P HA 0.255 nan 4.420 nan 0.000 0.259 16 P C 0.278 177.499 177.300 -0.131 0.000 1.530 16 P CA -0.019 63.052 63.100 -0.050 0.000 1.022 16 P CB 0.142 31.817 31.700 -0.041 0.000 1.514 17 R N -0.822 119.524 120.500 -0.257 0.000 2.573 17 R HA 0.392 4.732 4.340 -0.000 0.000 0.272 17 R C 0.350 176.292 176.300 -0.597 0.000 1.009 17 R CA -0.603 55.136 56.100 -0.603 0.000 1.059 17 R CB 0.417 30.038 30.300 -1.132 0.000 1.112 17 R HN 0.022 nan 8.270 nan 0.000 0.517 18 Y N -1.045 119.194 120.300 -0.101 0.000 4.167 18 Y HA -0.339 4.211 4.550 -0.000 0.000 0.343 18 Y C 0.887 176.742 175.900 -0.074 0.000 1.160 18 Y CA 0.792 58.813 58.100 -0.132 0.000 1.963 18 Y CB -1.629 36.669 38.460 -0.271 0.000 0.922 18 Y HN 1.064 nan 8.280 nan 0.000 0.443 19 G N -0.247 108.588 108.800 0.059 0.000 2.707 19 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.686 19 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.686 19 G C 0.270 175.208 174.900 0.062 0.000 1.315 19 G CA -0.427 44.701 45.100 0.046 0.000 0.832 19 G HN 0.322 nan 8.290 nan 0.000 0.573 20 L N 0.326 121.575 121.223 0.043 0.000 1.932 20 L HA -0.133 4.207 4.340 -0.000 0.000 0.217 20 L C 3.166 180.064 176.870 0.047 0.000 1.077 20 L CA 2.489 57.355 54.840 0.045 0.000 0.765 20 L CB -0.588 41.488 42.059 0.029 0.000 0.888 20 L HN 0.791 nan 8.230 nan 0.000 0.433 21 K N 0.002 120.422 120.400 0.032 0.000 2.034 21 K HA -0.245 4.075 4.320 -0.000 0.000 0.214 21 K C 2.022 178.639 176.600 0.029 0.000 1.051 21 K CA 1.809 58.111 56.287 0.025 0.000 0.931 21 K CB -0.417 32.091 32.500 0.013 0.000 0.715 21 K HN 0.239 nan 8.250 nan 0.000 0.446 22 I N 1.232 121.819 120.570 0.029 0.000 2.118 22 I HA -0.361 3.809 4.170 -0.000 0.000 0.241 22 I C 2.588 178.744 176.117 0.066 0.000 1.070 22 I CA 1.725 63.034 61.300 0.016 0.000 1.327 22 I CB -0.265 37.726 38.000 -0.014 0.000 1.034 22 I HN 0.279 nan 8.210 nan 0.000 0.405 23 R N -0.079 120.501 120.500 0.134 0.000 2.200 23 R HA 0.011 4.351 4.340 -0.000 0.000 0.208 23 R C 1.953 178.336 176.300 0.138 0.000 1.033 23 R CA 0.635 56.874 56.100 0.232 0.000 1.000 23 R CB -0.713 29.808 30.300 0.368 0.000 0.906 23 R HN 0.141 nan 8.270 nan 0.000 0.462 24 V N 1.824 121.790 119.914 0.086 0.000 2.427 24 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 24 V C 2.369 178.485 176.094 0.037 0.000 1.051 24 V CA 1.744 64.076 62.300 0.054 0.000 1.048 24 V CB -0.432 31.415 31.823 0.039 0.000 0.666 24 V HN 0.353 nan 8.190 nan 0.000 0.456 25 R N -0.859 119.659 120.500 0.029 0.000 2.148 25 R HA -0.041 4.299 4.340 -0.000 0.000 0.223 25 R C 2.130 178.419 176.300 -0.018 0.000 1.088 25 R CA 0.917 57.016 56.100 -0.001 0.000 0.985 25 R CB -0.263 30.026 30.300 -0.017 0.000 0.880 25 R HN 0.392 nan 8.270 nan 0.000 0.451 26 V N 0.818 120.745 119.914 0.023 0.000 2.453 26 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 26 V C 2.361 178.455 176.094 -0.001 0.000 1.048 26 V CA 1.875 64.184 62.300 0.016 0.000 1.049 26 V CB -0.390 31.526 31.823 0.155 0.000 0.672 26 V HN 0.347 nan 8.190 nan 0.000 0.457 27 A N -0.019 122.814 122.820 0.021 0.000 1.873 27 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 27 A C 1.975 179.569 177.584 0.018 0.000 1.186 27 A CA 1.874 53.919 52.037 0.013 0.000 0.616 27 A CB -0.631 18.381 19.000 0.020 0.000 0.823 27 A HN 0.499 nan 8.150 nan 0.000 0.442 28 D N -0.095 120.314 120.400 0.014 0.000 2.103 28 D HA -0.137 4.503 4.640 -0.000 0.000 0.190 28 D C 2.076 178.388 176.300 0.019 0.000 0.997 28 D CA 1.680 55.690 54.000 0.017 0.000 0.833 28 D CB -0.620 40.186 40.800 0.009 0.000 0.961 28 D HN 0.167 nan 8.370 nan 0.000 0.447 29 V N 1.045 120.943 119.914 -0.026 0.000 2.287 29 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 29 V C 2.169 178.277 176.094 0.023 0.000 1.053 29 V CA 1.849 64.111 62.300 -0.064 0.000 1.027 29 V CB -0.502 31.159 31.823 -0.270 0.000 0.646 29 V HN 0.261 nan 8.190 nan 0.000 0.447 30 E N -0.549 119.672 120.200 0.035 0.000 2.208 30 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 30 E C 2.123 178.844 176.600 0.202 0.000 0.988 30 E CA 1.006 57.512 56.400 0.177 0.000 0.828 30 E CB -0.068 29.700 29.700 0.113 0.000 0.763 30 E HN 0.648 nan 8.360 nan 0.000 0.478 31 I N 1.275 121.917 120.570 0.121 0.000 2.163 31 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 31 I C 2.268 178.469 176.117 0.139 0.000 1.081 31 I CA 1.255 62.614 61.300 0.098 0.000 1.353 31 I CB 0.103 38.137 38.000 0.056 0.000 1.054 31 I HN -0.055 nan 8.210 nan 0.000 0.407 32 K N -0.278 120.219 120.400 0.161 0.000 2.032 32 K HA -0.312 4.008 4.320 -0.000 0.000 0.209 32 K C 2.222 179.042 176.600 0.367 0.000 1.048 32 K CA 1.996 58.407 56.287 0.208 0.000 0.927 32 K CB -0.508 32.104 32.500 0.186 0.000 0.712 32 K HN 0.410 nan 8.250 nan 0.000 0.441 33 H N 1.322 120.554 119.070 0.270 0.000 2.321 33 H HA -0.119 4.437 4.556 0.000 0.000 0.295 33 H C 1.086 176.687 175.328 0.455 0.000 1.102 33 H CA 2.000 58.284 56.048 0.394 0.000 1.266 33 H CB 0.130 30.062 29.762 0.283 0.000 1.363 33 H HN 0.077 nan 8.280 nan 0.000 0.492 34 K N 0.341 120.894 120.400 0.255 0.000 2.404 34 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 34 K C 0.466 177.071 176.600 0.008 0.000 1.023 34 K CA -0.148 56.199 56.287 0.099 0.000 1.094 34 K CB 0.641 33.172 32.500 0.052 0.000 0.841 34 K HN 0.190 nan 8.250 nan 0.000 0.523 35 K N 1.658 122.025 120.400 -0.056 0.000 2.286 35 K HA 0.053 4.373 4.320 -0.000 0.000 0.256 35 K C -0.107 176.129 176.600 -0.607 0.000 0.999 35 K CA 0.271 56.392 56.287 -0.276 0.000 0.908 35 K CB 0.433 32.794 32.500 -0.232 0.000 0.981 35 K HN -0.054 nan 8.250 nan 0.000 0.500 36 K N 2.219 122.382 120.400 -0.395 0.000 2.350 36 K HA 0.091 4.411 4.320 -0.000 0.000 0.279 36 K C -0.378 175.959 176.600 -0.438 0.000 1.027 36 K CA -0.080 56.024 56.287 -0.304 0.000 0.969 36 K CB 0.447 32.861 32.500 -0.143 0.000 0.954 36 K HN 0.439 nan 8.250 nan 0.000 0.474 37 H N 2.030 121.108 119.070 0.014 0.000 2.538 37 H HA 0.214 4.770 4.556 0.000 0.000 0.353 37 H C -0.569 174.757 175.328 -0.003 0.000 1.109 37 H CA -0.817 55.217 56.048 -0.024 0.000 1.192 37 H CB 1.533 31.250 29.762 -0.075 0.000 1.555 37 H HN 0.312 nan 8.280 nan 0.000 0.518 38 K N 1.531 121.990 120.400 0.098 0.000 2.316 38 K HA 0.145 4.465 4.320 -0.000 0.000 0.289 38 K C 0.200 176.851 176.600 0.086 0.000 1.070 38 K CA -0.278 56.047 56.287 0.063 0.000 0.928 38 K CB 0.727 33.237 32.500 0.017 0.000 1.039 38 K HN 0.434 nan 8.250 nan 0.000 0.480 39 C N 5.485 124.862 119.300 0.129 0.000 2.596 39 C HA 0.068 4.528 4.460 -0.000 0.000 0.414 39 C C -0.974 174.083 174.990 0.112 0.000 1.396 39 C CA -1.380 57.734 59.018 0.160 0.000 1.698 39 C CB -0.076 27.790 27.740 0.209 0.000 2.572 39 C HN 0.733 nan 8.230 nan 0.000 0.604 40 P HA -0.078 nan 4.420 nan 0.000 0.216 40 P C 1.669 178.939 177.300 -0.050 0.000 1.153 40 P CA 0.966 64.102 63.100 0.060 0.000 0.844 40 P CB 0.073 31.862 31.700 0.148 0.000 0.787 41 V N 0.402 120.205 119.914 -0.184 0.000 2.227 41 V HA -0.200 3.920 4.120 -0.000 0.000 0.238 41 V C 2.048 178.087 176.094 -0.091 0.000 1.039 41 V CA 1.956 64.081 62.300 -0.293 0.000 0.990 41 V CB -1.158 30.317 31.823 -0.580 0.000 0.635 41 V HN 0.262 nan 8.190 nan 0.000 0.453 42 C N 0.180 119.478 119.300 -0.005 0.000 2.749 42 C HA 0.630 5.090 4.460 -0.000 0.000 0.296 42 C C 1.803 176.859 174.990 0.109 0.000 2.037 42 C CA 0.090 59.158 59.018 0.083 0.000 1.942 42 C CB 0.019 27.867 27.740 0.181 0.000 1.929 42 C HN 0.623 nan 8.230 nan 0.000 0.552 43 G N -1.514 107.390 108.800 0.174 0.000 3.441 43 G HA2 0.324 4.284 3.960 -0.000 0.000 0.263 43 G HA3 0.324 4.284 3.960 -0.000 0.000 0.263 43 G C -0.061 174.917 174.900 0.130 0.000 1.014 43 G CA -0.050 45.122 45.100 0.120 0.000 0.833 43 G HN 0.530 nan 8.290 nan 0.000 0.514 44 F N 1.663 121.609 119.950 -0.008 0.000 2.518 44 F HA 0.276 4.803 4.527 -0.000 0.000 0.359 44 F C 1.221 177.018 175.800 -0.006 0.000 1.118 44 F CA 0.057 58.028 58.000 -0.047 0.000 1.287 44 F CB 1.081 39.989 39.000 -0.154 0.000 1.132 44 F HN -0.149 nan 8.300 nan 0.000 0.587 45 K N 4.325 124.699 120.400 -0.043 0.000 2.737 45 K HA 0.093 4.413 4.320 -0.000 0.000 0.251 45 K C -0.143 176.507 176.600 0.083 0.000 1.280 45 K CA 0.200 56.486 56.287 -0.002 0.000 1.219 45 K CB -0.117 32.324 32.500 -0.099 0.000 1.587 45 K HN 0.501 nan 8.250 nan 0.000 0.279 46 K N 1.501 122.007 120.400 0.176 0.000 2.934 46 K HA 0.235 4.555 4.320 -0.000 0.000 0.210 46 K C -0.529 176.192 176.600 0.203 0.000 1.122 46 K CA -0.185 56.216 56.287 0.189 0.000 1.033 46 K CB 0.610 33.252 32.500 0.237 0.000 0.779 46 K HN 0.150 nan 8.250 nan 0.000 0.459 47 L N 1.756 123.111 121.223 0.220 0.000 2.264 47 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 47 L C -0.027 177.065 176.870 0.370 0.000 1.044 47 L CA -0.390 54.619 54.840 0.282 0.000 0.807 47 L CB 0.874 43.094 42.059 0.268 0.000 1.192 47 L HN 0.012 nan 8.230 nan 0.000 0.425 48 K N 3.252 123.859 120.400 0.344 0.000 2.385 48 K HA 0.435 4.755 4.320 -0.000 0.000 0.248 48 K C -0.677 176.069 176.600 0.243 0.000 0.955 48 K CA -1.052 55.422 56.287 0.312 0.000 0.816 48 K CB 2.812 35.398 32.500 0.144 0.000 1.250 48 K HN 0.445 nan 8.250 nan 0.000 0.434 49 R N 1.124 121.617 120.500 -0.012 0.000 2.401 49 R HA 0.111 4.451 4.340 -0.000 0.000 0.299 49 R C 0.268 176.337 176.300 -0.385 0.000 1.064 49 R CA 0.336 56.032 56.100 -0.673 0.000 1.000 49 R CB 0.876 30.593 30.300 -0.973 0.000 0.973 49 R HN 0.862 nan 8.270 nan 0.000 0.438 50 A N 3.208 125.794 122.820 -0.390 0.000 2.169 50 A HA 0.299 4.619 4.320 -0.000 0.000 0.210 50 A C 0.699 178.152 177.584 -0.219 0.000 1.168 50 A CA 0.895 52.800 52.037 -0.220 0.000 0.813 50 A CB 0.474 19.381 19.000 -0.154 0.000 0.861 50 A HN 0.841 nan 8.150 nan 0.000 0.481 51 G N -2.050 106.562 108.800 -0.314 0.000 2.325 51 G HA2 0.366 4.326 3.960 -0.000 0.000 0.295 51 G HA3 0.366 4.326 3.960 -0.000 0.000 0.295 51 G C -0.883 173.846 174.900 -0.285 0.000 1.274 51 G CA -0.053 44.913 45.100 -0.224 0.000 0.857 51 G HN 0.055 nan 8.290 nan 0.000 0.499 52 T N 1.312 115.750 114.554 -0.193 0.000 2.758 52 T HA 0.395 4.745 4.350 -0.000 0.000 0.281 52 T C 1.611 176.178 174.700 -0.222 0.000 0.963 52 T CA 2.126 64.100 62.100 -0.210 0.000 1.201 52 T CB 0.101 68.883 68.868 -0.144 0.000 0.906 52 T HN 2.316 nan 8.240 nan 0.000 0.528 53 G N 3.801 112.447 108.800 -0.258 0.000 2.189 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.267 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.267 53 G C 0.167 174.981 174.900 -0.143 0.000 0.975 53 G CA -0.177 44.856 45.100 -0.111 0.000 0.644 53 G HN 0.724 nan 8.290 nan 0.000 0.537 54 I N -0.187 120.140 120.570 -0.406 0.000 2.362 54 I HA 0.573 4.743 4.170 -0.000 0.000 0.289 54 I C -0.142 175.623 176.117 -0.587 0.000 0.994 54 I CA -0.962 60.140 61.300 -0.329 0.000 1.158 54 I CB 0.846 38.713 38.000 -0.223 0.000 1.315 54 I HN 0.096 nan 8.210 nan 0.000 0.451 55 W N 6.705 127.960 121.300 -0.075 0.000 2.781 55 W HA 0.769 5.429 4.660 -0.000 0.000 0.345 55 W C -0.261 176.218 176.519 -0.066 0.000 1.085 55 W CA -0.636 56.675 57.345 -0.058 0.000 1.198 55 W CB 1.510 30.935 29.460 -0.059 0.000 1.423 55 W HN 0.199 nan 8.180 nan 0.000 0.532 56 M N 2.184 121.911 119.600 0.212 0.000 2.465 56 M HA 0.388 4.868 4.480 -0.000 0.000 0.284 56 M C -1.559 174.848 176.300 0.180 0.000 1.212 56 M CA -0.579 54.799 55.300 0.131 0.000 0.910 56 M CB 1.690 34.324 32.600 0.056 0.000 1.725 56 M HN 0.617 nan 8.290 nan 0.000 0.477 57 C N 2.832 122.246 119.300 0.190 0.000 2.303 57 C HA 0.581 5.041 4.460 -0.000 0.000 0.341 57 C C 1.591 176.679 174.990 0.164 0.000 1.244 57 C CA 0.120 59.264 59.018 0.210 0.000 1.765 57 C CB -0.310 27.583 27.740 0.254 0.000 2.379 57 C HN 1.054 nan 8.230 nan 0.000 0.530 58 G N 2.727 111.622 108.800 0.158 0.000 2.598 58 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 58 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 58 G C 1.255 176.235 174.900 0.134 0.000 1.131 58 G CA 1.002 46.174 45.100 0.121 0.000 0.785 58 G HN 0.945 nan 8.290 nan 0.000 0.539 59 H N 0.410 119.510 119.070 0.049 0.000 2.287 59 H HA -0.064 4.492 4.556 -0.000 0.000 0.309 59 H C 2.488 177.808 175.328 -0.014 0.000 1.059 59 H CA 1.819 57.860 56.048 -0.013 0.000 1.357 59 H CB -0.423 29.306 29.762 -0.056 0.000 1.409 59 H HN 0.260 nan 8.280 nan 0.000 0.515 60 C N -1.267 118.002 119.300 -0.053 0.000 2.780 60 C HA 0.603 5.063 4.460 -0.000 0.000 0.267 60 C C 2.037 177.031 174.990 0.006 0.000 1.266 60 C CA 0.340 59.292 59.018 -0.110 0.000 1.709 60 C CB -0.055 27.656 27.740 -0.048 0.000 1.975 60 C HN 0.846 nan 8.230 nan 0.000 0.582 61 G N -0.322 108.519 108.800 0.069 0.000 2.199 61 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 61 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 61 G C -0.056 174.927 174.900 0.139 0.000 0.982 61 G CA 0.287 45.435 45.100 0.080 0.000 0.632 61 G HN 0.758 nan 8.290 nan 0.000 0.529 62 Y N 1.954 122.274 120.300 0.034 0.000 2.881 62 Y HA 0.360 4.910 4.550 0.000 0.000 0.335 62 Y C 0.739 176.678 175.900 0.065 0.000 1.263 62 Y CA 0.643 58.770 58.100 0.045 0.000 1.572 62 Y CB 0.407 38.900 38.460 0.054 0.000 1.237 62 Y HN 0.217 nan 8.280 nan 0.000 0.568 63 K N 8.162 128.365 120.400 -0.327 0.000 2.367 63 K HA 0.465 4.785 4.320 -0.000 0.000 0.263 63 K C -1.177 175.110 176.600 -0.521 0.000 1.000 63 K CA -0.525 55.589 56.287 -0.288 0.000 0.891 63 K CB 0.327 32.743 32.500 -0.141 0.000 1.117 63 K HN 0.714 nan 8.250 nan 0.000 0.443 64 I N 0.626 120.982 120.570 -0.357 0.000 2.750 64 I HA 0.614 4.784 4.170 -0.000 0.000 0.308 64 I C -0.216 175.903 176.117 0.003 0.000 1.016 64 I CA -1.384 59.764 61.300 -0.254 0.000 1.098 64 I CB 1.987 39.904 38.000 -0.137 0.000 1.279 64 I HN 0.415 nan 8.210 nan 0.000 0.454 65 A N 2.552 125.380 122.820 0.014 0.000 2.274 65 A HA 0.846 5.166 4.320 -0.000 0.000 0.309 65 A C 0.120 177.779 177.584 0.126 0.000 1.226 65 A CA 0.003 52.084 52.037 0.073 0.000 0.853 65 A CB 0.389 19.403 19.000 0.023 0.000 1.146 65 A HN 1.061 nan 8.150 nan 0.000 0.518 66 G N 0.735 109.688 108.800 0.254 0.000 3.021 66 G HA2 0.637 4.597 3.960 -0.000 0.000 0.290 66 G HA3 0.637 4.597 3.960 -0.000 0.000 0.290 66 G C 0.259 175.284 174.900 0.207 0.000 1.291 66 G CA -0.035 45.155 45.100 0.150 0.000 0.834 66 G HN 1.146 nan 8.290 nan 0.000 0.564 67 G N -1.594 107.292 108.800 0.143 0.000 2.583 67 G HA2 0.321 4.281 3.960 -0.000 0.000 0.275 67 G HA3 0.321 4.281 3.960 -0.000 0.000 0.275 67 G C 1.005 176.014 174.900 0.181 0.000 1.342 67 G CA 0.507 45.677 45.100 0.118 0.000 1.030 67 G HN 0.681 nan 8.290 nan 0.000 0.520 68 C N -2.010 117.237 119.300 -0.087 0.000 2.492 68 C HA 0.154 4.614 4.460 -0.000 0.000 0.279 68 C C 1.698 176.389 174.990 -0.497 0.000 1.335 68 C CA 0.507 59.239 59.018 -0.477 0.000 1.734 68 C CB -1.004 26.111 27.740 -1.041 0.000 2.027 68 C HN 0.621 nan 8.230 nan 0.000 0.496 69 Y N -0.386 120.061 120.300 0.244 0.000 2.588 69 Y HA 0.341 4.891 4.550 -0.000 0.000 0.247 69 Y C 0.476 176.702 175.900 0.544 0.000 1.157 69 Y CA -0.211 58.038 58.100 0.248 0.000 1.215 69 Y CB -0.003 38.369 38.460 -0.147 0.000 1.245 69 Y HN 0.326 nan 8.280 nan 0.000 0.534 70 Q N 0.985 121.067 119.800 0.471 0.000 2.345 70 Q HA 0.243 4.583 4.340 -0.000 0.000 0.275 70 Q C -2.324 173.357 176.000 -0.533 0.000 1.063 70 Q CA -2.201 53.555 55.803 -0.079 0.000 0.819 70 Q CB 2.804 31.521 28.738 -0.036 0.000 1.356 70 Q HN -0.188 nan 8.270 nan 0.000 0.418 71 P HA -0.145 nan 4.420 nan 0.000 0.219 71 P C -0.544 176.418 177.300 -0.564 0.000 1.150 71 P CA 1.174 63.398 63.100 -1.461 0.000 0.814 71 P CB 0.661 31.498 31.700 -1.439 0.000 0.787 72 E N -0.205 119.772 120.200 -0.372 0.000 2.222 72 E HA 0.351 4.701 4.350 -0.000 0.000 0.267 72 E C -0.210 176.328 176.600 -0.103 0.000 0.884 72 E CA -0.613 55.680 56.400 -0.179 0.000 0.764 72 E CB 1.872 31.491 29.700 -0.135 0.000 1.169 72 E HN -0.003 nan 8.360 nan 0.000 0.413 73 T N -1.927 112.594 114.554 -0.054 0.000 2.925 73 T HA 0.219 4.569 4.350 -0.000 0.000 0.285 73 T C 1.253 175.945 174.700 -0.012 0.000 1.021 73 T CA -0.817 61.272 62.100 -0.019 0.000 1.042 73 T CB 1.373 70.240 68.868 -0.002 0.000 1.037 73 T HN 0.143 nan 8.240 nan 0.000 0.481 74 V N 1.516 121.429 119.914 -0.001 0.000 2.439 74 V HA -0.187 3.933 4.120 -0.000 0.000 0.253 74 V C 2.934 179.027 176.094 -0.001 0.000 1.074 74 V CA 2.399 64.699 62.300 -0.000 0.000 1.076 74 V CB -1.605 30.222 31.823 0.006 0.000 0.664 74 V HN 1.070 nan 8.190 nan 0.000 0.461 75 A N 0.370 123.191 122.820 0.001 0.000 1.930 75 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 75 A C 2.410 179.993 177.584 -0.001 0.000 1.176 75 A CA 1.336 53.374 52.037 0.002 0.000 0.632 75 A CB -0.957 18.045 19.000 0.005 0.000 0.819 75 A HN 0.506 nan 8.150 nan 0.000 0.445 76 G N 0.043 108.840 108.800 -0.005 0.000 2.432 76 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 76 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 76 G C 1.625 176.520 174.900 -0.008 0.000 1.135 76 G CA 1.070 46.166 45.100 -0.007 0.000 0.767 76 G HN 0.573 nan 8.290 nan 0.000 0.550 77 K N 0.490 120.884 120.400 -0.010 0.000 2.103 77 K HA 0.136 4.456 4.320 -0.000 0.000 0.204 77 K C 2.914 179.512 176.600 -0.004 0.000 1.052 77 K CA 0.807 57.088 56.287 -0.009 0.000 0.945 77 K CB -0.159 32.334 32.500 -0.011 0.000 0.722 77 K HN 0.246 nan 8.250 nan 0.000 0.443 78 A N 1.253 124.072 122.820 -0.002 0.000 1.972 78 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 78 A C 2.342 179.927 177.584 0.001 0.000 1.169 78 A CA 1.284 53.321 52.037 -0.000 0.000 0.635 78 A CB -0.622 18.378 19.000 0.001 0.000 0.810 78 A HN 0.057 nan 8.150 nan 0.000 0.446 79 V N 0.154 120.069 119.914 0.001 0.000 2.295 79 V HA -0.370 3.750 4.120 -0.000 0.000 0.246 79 V C 2.622 178.718 176.094 0.003 0.000 1.049 79 V CA 2.304 64.605 62.300 0.003 0.000 1.024 79 V CB -0.863 30.962 31.823 0.004 0.000 0.648 79 V HN 0.603 nan 8.190 nan 0.000 0.447 80 M N -0.339 119.262 119.600 0.002 0.000 2.103 80 M HA -0.295 4.185 4.480 -0.000 0.000 0.255 80 M C 2.132 178.433 176.300 0.002 0.000 1.074 80 M CA 2.160 57.462 55.300 0.003 0.000 1.090 80 M CB -0.721 31.880 32.600 0.001 0.000 1.325 80 M HN 0.332 nan 8.290 nan 0.000 0.403 81 K N 0.749 121.150 120.400 0.001 0.000 1.978 81 K HA 0.043 4.363 4.320 -0.000 0.000 0.221 81 K C 1.271 177.873 176.600 0.002 0.000 1.036 81 K CA 0.847 57.135 56.287 0.001 0.000 0.996 81 K CB -0.763 31.737 32.500 0.000 0.000 0.755 81 K HN 0.309 nan 8.250 nan 0.000 0.445 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 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486