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 1mbx_1_C DATA FIRST_RESID 20 DATA SEQUENCE DALKPPSMYK VILVNDDYTP MEFVIDVLQK FFSYDVERAT QLMLAVHYQG DATA SEQUENCE KAICGVFTAE VAETKVAMVN KYARENEHPL LCTLEKA 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 20 D HA 0.000 nan 4.640 nan 0.000 0.175 20 D C 0.000 176.304 176.300 0.006 0.000 2.045 20 D CA 0.000 54.003 54.000 0.006 0.000 0.868 20 D CB 0.000 40.803 40.800 0.006 0.000 0.688 21 A N -0.141 122.683 122.820 0.007 0.000 2.488 21 A HA 0.818 5.138 4.320 0.000 0.000 0.295 21 A C -1.753 175.836 177.584 0.009 0.000 1.045 21 A CA -0.451 51.590 52.037 0.007 0.000 0.703 21 A CB 1.538 20.542 19.000 0.007 0.000 1.271 21 A HN 1.833 nan 8.150 nan 0.000 0.400 22 L N 1.465 122.694 121.223 0.010 0.000 2.438 22 L HA 0.734 5.074 4.340 0.000 0.000 0.270 22 L C -0.799 176.079 176.870 0.013 0.000 0.972 22 L CA -0.101 54.746 54.840 0.012 0.000 0.831 22 L CB 1.795 43.861 42.059 0.011 0.000 1.273 22 L HN 0.705 nan 8.230 nan 0.000 0.405 23 K N 4.435 124.844 120.400 0.016 0.000 2.318 23 K HA 0.724 5.044 4.320 0.000 0.000 0.249 23 K C -2.391 174.224 176.600 0.024 0.000 0.942 23 K CA -1.698 54.599 56.287 0.017 0.000 0.808 23 K CB 1.378 33.887 32.500 0.016 0.000 1.189 23 K HN 0.454 nan 8.250 nan 0.000 0.428 24 P HA 0.106 nan 4.420 nan 0.000 0.269 24 P C -2.402 174.925 177.300 0.045 0.000 1.215 24 P CA -0.884 62.235 63.100 0.033 0.000 0.780 24 P CB -0.249 31.469 31.700 0.031 0.000 0.898 25 P HA 0.050 nan 4.420 nan 0.000 0.270 25 P C -0.398 176.966 177.300 0.106 0.000 1.223 25 P CA -0.210 62.942 63.100 0.088 0.000 0.785 25 P CB 0.486 32.240 31.700 0.090 0.000 0.923 26 S N 1.551 117.334 115.700 0.139 0.000 2.669 26 S HA 0.487 4.957 4.470 0.000 0.000 0.270 26 S C 0.637 175.358 174.600 0.202 0.000 1.225 26 S CA -0.886 57.376 58.200 0.104 0.000 0.991 26 S CB 0.380 63.576 63.200 -0.008 0.000 0.987 26 S HN 0.295 nan 8.310 nan 0.000 0.552 27 M N 1.273 120.942 119.600 0.115 0.000 2.228 27 M HA 0.391 4.871 4.480 0.000 0.000 0.326 27 M C -1.182 175.219 176.300 0.169 0.000 1.122 27 M CA 0.018 55.421 55.300 0.173 0.000 1.161 27 M CB -0.237 32.405 32.600 0.070 0.000 1.437 27 M HN 0.763 nan 8.290 nan 0.000 0.465 28 Y N 0.165 120.514 120.300 0.083 0.000 2.477 28 Y HA 0.381 4.931 4.550 0.000 0.000 0.347 28 Y C -0.007 175.960 175.900 0.113 0.000 0.981 28 Y CA -0.924 57.232 58.100 0.094 0.000 1.033 28 Y CB 1.584 40.112 38.460 0.113 0.000 1.245 28 Y HN 0.474 nan 8.280 nan 0.000 0.455 29 K N 2.083 122.599 120.400 0.193 0.000 2.249 29 K HA 0.538 4.858 4.320 0.000 0.000 0.280 29 K C -1.063 175.679 176.600 0.236 0.000 1.033 29 K CA -0.674 55.704 56.287 0.151 0.000 0.946 29 K CB 1.409 33.948 32.500 0.065 0.000 1.005 29 K HN 0.291 nan 8.250 nan 0.000 0.469 30 V N 5.225 125.300 119.914 0.268 0.000 2.370 30 V HA 0.374 4.494 4.120 0.000 0.000 0.283 30 V C -0.082 176.084 176.094 0.121 0.000 1.023 30 V CA -0.674 61.790 62.300 0.274 0.000 0.857 30 V CB 0.982 33.092 31.823 0.477 0.000 0.985 30 V HN 0.605 nan 8.190 nan 0.000 0.443 31 I N 5.273 125.899 120.570 0.093 0.000 2.530 31 I HA 0.447 4.617 4.170 0.000 0.000 0.297 31 I C -1.000 175.135 176.117 0.031 0.000 1.011 31 I CA -0.864 60.458 61.300 0.035 0.000 1.107 31 I CB 2.105 40.131 38.000 0.044 0.000 1.285 31 I HN 0.319 nan 8.210 nan 0.000 0.436 32 L N 6.497 127.718 121.223 -0.003 0.000 2.296 32 L HA 0.514 4.854 4.340 0.000 0.000 0.286 32 L C -0.362 176.519 176.870 0.018 0.000 1.023 32 L CA -0.424 54.427 54.840 0.019 0.000 0.812 32 L CB 1.640 43.697 42.059 -0.004 0.000 1.223 32 L HN 0.228 nan 8.230 nan 0.000 0.421 33 V N 3.949 123.882 119.914 0.033 0.000 2.532 33 V HA 0.408 4.528 4.120 0.000 0.000 0.295 33 V C 0.221 176.320 176.094 0.009 0.000 1.041 33 V CA -0.947 61.364 62.300 0.019 0.000 0.926 33 V CB 1.863 33.702 31.823 0.026 0.000 0.992 33 V HN 0.810 nan 8.190 nan 0.000 0.457 34 N N 2.663 121.350 118.700 -0.021 0.000 2.503 34 N HA 0.379 5.119 4.740 0.000 0.000 0.267 34 N C -0.829 174.643 175.510 -0.063 0.000 1.214 34 N CA -0.069 52.946 53.050 -0.060 0.000 0.959 34 N CB 0.883 39.300 38.487 -0.116 0.000 1.142 34 N HN 0.970 nan 8.380 nan 0.000 0.455 35 D N -0.997 119.350 120.400 -0.088 0.000 2.615 35 D HA 0.295 4.935 4.640 0.000 0.000 0.267 35 D C -0.753 175.425 176.300 -0.203 0.000 1.236 35 D CA -0.606 53.336 54.000 -0.097 0.000 0.839 35 D CB 0.555 41.355 40.800 0.000 0.000 1.380 35 D HN 0.228 nan 8.370 nan 0.000 0.433 36 D N -0.931 119.256 120.400 -0.354 0.000 2.349 36 D HA 0.037 4.677 4.640 0.000 0.000 0.215 36 D C 0.425 176.328 176.300 -0.662 0.000 1.016 36 D CA 0.713 54.385 54.000 -0.547 0.000 0.870 36 D CB 0.122 40.492 40.800 -0.717 0.000 0.917 36 D HN 0.392 nan 8.370 nan 0.000 0.524 37 Y N 0.435 120.722 120.300 -0.023 0.000 2.522 37 Y HA 0.126 4.676 4.550 0.000 0.000 0.277 37 Y C 1.123 176.998 175.900 -0.041 0.000 1.104 37 Y CA 0.064 58.157 58.100 -0.012 0.000 1.260 37 Y CB -0.378 38.089 38.460 0.011 0.000 1.151 37 Y HN -0.276 nan 8.280 nan 0.000 0.539 38 T N 4.784 119.360 114.554 0.036 0.000 2.817 38 T HA 0.149 4.500 4.350 0.000 0.000 0.295 38 T C -2.427 172.221 174.700 -0.087 0.000 0.958 38 T CA -1.066 60.965 62.100 -0.116 0.000 1.157 38 T CB 0.422 69.281 68.868 -0.015 0.000 0.898 38 T HN -0.077 nan 8.240 nan 0.000 0.536 39 P HA 0.188 nan 4.420 nan 0.000 0.268 39 P C 1.004 178.328 177.300 0.040 0.000 1.205 39 P CA -0.290 62.791 63.100 -0.030 0.000 0.771 39 P CB 0.490 32.172 31.700 -0.030 0.000 0.858 40 M N 0.809 120.439 119.600 0.049 0.000 2.195 40 M HA -0.222 4.258 4.480 0.000 0.000 0.260 40 M C 1.891 178.233 176.300 0.070 0.000 1.066 40 M CA 1.809 57.141 55.300 0.053 0.000 1.089 40 M CB -0.487 32.123 32.600 0.016 0.000 1.377 40 M HN 0.546 nan 8.290 nan 0.000 0.411 41 E N 0.093 120.342 120.200 0.082 0.000 2.110 41 E HA -0.217 4.133 4.350 0.000 0.000 0.193 41 E C 1.817 178.510 176.600 0.155 0.000 0.988 41 E CA 1.167 57.628 56.400 0.102 0.000 0.804 41 E CB -0.034 29.730 29.700 0.106 0.000 0.745 41 E HN 0.445 nan 8.360 nan 0.000 0.458 42 F N 0.562 120.525 119.950 0.022 0.000 2.186 42 F HA -0.148 4.380 4.527 0.000 0.000 0.299 42 F C 2.019 177.893 175.800 0.122 0.000 1.090 42 F CA 0.904 58.945 58.000 0.068 0.000 1.307 42 F CB -0.201 38.759 39.000 -0.067 0.000 1.019 42 F HN -0.134 nan 8.300 nan 0.000 0.489 43 V N 0.690 120.681 119.914 0.128 0.000 2.343 43 V HA -0.324 3.796 4.120 0.000 0.000 0.247 43 V C 2.434 178.545 176.094 0.029 0.000 1.051 43 V CA 2.155 64.496 62.300 0.069 0.000 1.036 43 V CB -0.649 31.225 31.823 0.086 0.000 0.654 43 V HN 0.336 nan 8.190 nan 0.000 0.451 44 I N 0.358 120.949 120.570 0.036 0.000 2.286 44 I HA -0.230 3.940 4.170 0.000 0.000 0.248 44 I C 2.392 178.531 176.117 0.037 0.000 1.115 44 I CA 1.890 63.213 61.300 0.039 0.000 1.392 44 I CB -0.421 37.601 38.000 0.037 0.000 1.065 44 I HN 0.393 nan 8.210 nan 0.000 0.418 45 D N 0.849 121.247 120.400 -0.003 0.000 2.092 45 D HA -0.167 4.474 4.640 0.000 0.000 0.193 45 D C 2.184 178.459 176.300 -0.043 0.000 0.994 45 D CA 1.456 55.441 54.000 -0.027 0.000 0.828 45 D CB -0.083 40.701 40.800 -0.026 0.000 0.963 45 D HN 0.075 nan 8.370 nan 0.000 0.450 46 V N 0.414 120.283 119.914 -0.074 0.000 2.332 46 V HA -0.235 3.886 4.120 0.000 0.000 0.248 46 V C 2.729 179.024 176.094 0.335 0.000 1.055 46 V CA 1.490 63.874 62.300 0.140 0.000 1.038 46 V CB -0.503 31.369 31.823 0.081 0.000 0.651 46 V HN 0.305 nan 8.190 nan 0.000 0.450 47 L N -0.737 120.660 121.223 0.290 0.000 2.093 47 L HA -0.201 4.139 4.340 0.000 0.000 0.208 47 L C 2.675 179.797 176.870 0.420 0.000 1.085 47 L CA 1.514 56.631 54.840 0.461 0.000 0.755 47 L CB -0.527 41.693 42.059 0.269 0.000 0.904 47 L HN 0.390 nan 8.230 nan 0.000 0.435 48 Q N -0.187 119.735 119.800 0.202 0.000 2.062 48 Q HA -0.212 4.128 4.340 0.000 0.000 0.196 48 Q C 2.180 178.150 176.000 -0.049 0.000 0.967 48 Q CA 1.203 57.067 55.803 0.101 0.000 0.832 48 Q CB -0.038 28.726 28.738 0.043 0.000 0.899 48 Q HN 0.391 nan 8.270 nan 0.000 0.442 49 K N 0.158 120.449 120.400 -0.181 0.000 2.062 49 K HA -0.090 4.230 4.320 0.000 0.000 0.205 49 K C 1.257 177.404 176.600 -0.756 0.000 1.051 49 K CA 1.116 57.086 56.287 -0.528 0.000 0.941 49 K CB 0.128 32.145 32.500 -0.805 0.000 0.719 49 K HN 0.041 nan 8.250 nan 0.000 0.440 50 F N -1.334 118.460 119.950 -0.259 0.000 2.731 50 F HA 0.217 4.744 4.527 0.000 0.000 0.298 50 F C 0.584 175.891 175.800 -0.823 0.000 1.106 50 F CA -0.067 57.605 58.000 -0.546 0.000 1.329 50 F CB 0.618 39.213 39.000 -0.675 0.000 1.100 50 F HN -0.076 nan 8.300 nan 0.000 0.592 51 F N -1.470 118.508 119.950 0.046 0.000 2.798 51 F HA 0.228 4.755 4.527 0.000 0.000 0.328 51 F C 1.171 176.807 175.800 -0.274 0.000 1.098 51 F CA -0.340 57.634 58.000 -0.044 0.000 1.172 51 F CB -0.098 38.953 39.000 0.085 0.000 1.072 51 F HN -0.251 nan 8.300 nan 0.000 0.555 52 S N -0.048 115.613 115.700 -0.065 0.000 3.521 52 S HA -0.256 4.214 4.470 0.000 0.000 0.328 52 S C -0.149 174.393 174.600 -0.097 0.000 1.165 52 S CA 0.321 58.460 58.200 -0.102 0.000 0.941 52 S CB -2.180 60.950 63.200 -0.117 0.000 0.951 52 S HN 0.351 nan 8.310 nan 0.000 0.539 53 Y N 2.319 122.681 120.300 0.103 0.000 2.314 53 Y HA 0.386 4.936 4.550 0.000 0.000 0.334 53 Y C 1.027 176.951 175.900 0.040 0.000 1.266 53 Y CA -0.774 57.370 58.100 0.074 0.000 1.391 53 Y CB 0.513 39.022 38.460 0.081 0.000 1.306 53 Y HN 0.382 nan 8.280 nan 0.000 0.558 54 D N -1.418 119.119 120.400 0.227 0.000 2.387 54 D HA 0.199 4.839 4.640 0.000 0.000 0.251 54 D C 0.798 177.162 176.300 0.106 0.000 1.141 54 D CA -0.527 53.544 54.000 0.119 0.000 0.987 54 D CB 0.533 41.385 40.800 0.087 0.000 1.116 54 D HN 0.231 nan 8.370 nan 0.000 0.491 55 V N 0.354 120.306 119.914 0.065 0.000 2.380 55 V HA -0.287 3.833 4.120 0.000 0.000 0.251 55 V C 2.142 178.255 176.094 0.031 0.000 1.063 55 V CA 2.100 64.428 62.300 0.047 0.000 1.055 55 V CB -1.042 30.801 31.823 0.033 0.000 0.657 55 V HN 0.569 nan 8.190 nan 0.000 0.455 56 E N 0.048 120.265 120.200 0.029 0.000 2.031 56 E HA -0.259 4.091 4.350 0.000 0.000 0.193 56 E C 2.449 179.042 176.600 -0.011 0.000 0.994 56 E CA 1.395 57.802 56.400 0.011 0.000 0.800 56 E CB -0.237 29.472 29.700 0.015 0.000 0.752 56 E HN 0.331 nan 8.360 nan 0.000 0.447 57 R N 1.212 121.710 120.500 -0.004 0.000 2.081 57 R HA -0.087 4.253 4.340 0.000 0.000 0.235 57 R C 2.047 178.232 176.300 -0.192 0.000 1.131 57 R CA 1.659 57.706 56.100 -0.088 0.000 0.960 57 R CB -0.852 29.433 30.300 -0.025 0.000 0.856 57 R HN 0.171 nan 8.270 nan 0.000 0.436 58 A N -0.653 122.111 122.820 -0.093 0.000 1.903 58 A HA -0.227 4.093 4.320 0.000 0.000 0.219 58 A C 2.253 179.790 177.584 -0.078 0.000 1.191 58 A CA 2.444 54.433 52.037 -0.080 0.000 0.638 58 A CB -1.318 17.713 19.000 0.053 0.000 0.823 58 A HN 0.495 nan 8.150 nan 0.000 0.451 59 T N -0.098 114.431 114.554 -0.041 0.000 2.720 59 T HA -0.199 4.151 4.350 0.000 0.000 0.268 59 T C 2.059 176.734 174.700 -0.043 0.000 1.037 59 T CA 1.795 63.877 62.100 -0.030 0.000 1.144 59 T CB -0.305 68.555 68.868 -0.013 0.000 0.864 59 T HN 0.645 nan 8.240 nan 0.000 0.444 60 Q N -0.026 119.737 119.800 -0.062 0.000 2.084 60 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 60 Q C 2.217 178.174 176.000 -0.072 0.000 0.978 60 Q CA 0.913 56.682 55.803 -0.057 0.000 0.844 60 Q CB -0.210 28.486 28.738 -0.070 0.000 0.898 60 Q HN 0.279 nan 8.270 nan 0.000 0.426 61 L N 0.447 121.583 121.223 -0.144 0.000 2.093 61 L HA -0.128 4.212 4.340 0.000 0.000 0.208 61 L C 2.160 178.984 176.870 -0.076 0.000 1.085 61 L CA 1.508 56.256 54.840 -0.153 0.000 0.755 61 L CB -1.009 40.876 42.059 -0.290 0.000 0.904 61 L HN 0.434 nan 8.230 nan 0.000 0.435 62 M N -0.987 118.580 119.600 -0.056 0.000 2.117 62 M HA -0.206 4.274 4.480 0.000 0.000 0.262 62 M C 2.193 178.493 176.300 0.001 0.000 1.065 62 M CA 1.769 57.059 55.300 -0.016 0.000 1.114 62 M CB -0.488 32.107 32.600 -0.009 0.000 1.361 62 M HN 0.214 nan 8.290 nan 0.000 0.408 63 L N 0.086 121.312 121.223 0.005 0.000 2.093 63 L HA -0.135 4.205 4.340 0.000 0.000 0.208 63 L C 2.733 179.686 176.870 0.137 0.000 1.085 63 L CA 1.050 55.920 54.840 0.049 0.000 0.755 63 L CB -1.018 41.118 42.059 0.129 0.000 0.904 63 L HN 0.348 nan 8.230 nan 0.000 0.435 64 A N -0.161 122.717 122.820 0.096 0.000 1.902 64 A HA -0.153 4.167 4.320 0.000 0.000 0.217 64 A C 2.337 179.963 177.584 0.069 0.000 1.181 64 A CA 1.737 53.833 52.037 0.097 0.000 0.623 64 A CB -0.834 18.181 19.000 0.026 0.000 0.818 64 A HN 0.180 nan 8.150 nan 0.000 0.443 65 V N -0.566 119.364 119.914 0.027 0.000 2.332 65 V HA -0.325 3.795 4.120 0.000 0.000 0.248 65 V C 2.422 178.514 176.094 -0.005 0.000 1.055 65 V CA 2.598 64.903 62.300 0.008 0.000 1.038 65 V CB -1.028 30.796 31.823 0.002 0.000 0.651 65 V HN 0.816 nan 8.190 nan 0.000 0.450 66 H N -1.426 117.558 119.070 -0.143 0.000 2.321 66 H HA -0.178 4.378 4.556 0.000 0.000 0.300 66 H C 2.140 177.271 175.328 -0.328 0.000 1.087 66 H CA 2.416 58.290 56.048 -0.290 0.000 1.319 66 H CB -0.057 29.423 29.762 -0.470 0.000 1.379 66 H HN 0.489 nan 8.280 nan 0.000 0.501 67 Y N -0.048 120.340 120.300 0.146 0.000 2.269 67 Y HA -0.028 4.522 4.550 0.000 0.000 0.294 67 Y C 2.328 178.242 175.900 0.023 0.000 1.120 67 Y CA 0.887 59.033 58.100 0.076 0.000 1.159 67 Y CB 0.001 38.494 38.460 0.056 0.000 1.024 67 Y HN 0.309 nan 8.280 nan 0.000 0.532 68 Q N -1.070 118.819 119.800 0.149 0.000 2.424 68 Q HA 0.207 4.547 4.340 0.000 0.000 0.204 68 Q C 1.640 177.659 176.000 0.032 0.000 0.933 68 Q CA 0.642 56.492 55.803 0.078 0.000 0.929 68 Q CB 0.410 29.182 28.738 0.057 0.000 1.037 68 Q HN 0.585 nan 8.270 nan 0.000 0.511 69 G N 1.022 109.826 108.800 0.007 0.000 2.199 69 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 69 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 69 G C 0.127 175.017 174.900 -0.016 0.000 0.982 69 G CA 0.459 45.544 45.100 -0.025 0.000 0.632 69 G HN 0.254 nan 8.290 nan 0.000 0.529 70 K N -1.089 119.309 120.400 -0.003 0.000 2.642 70 K HA 0.714 5.034 4.320 0.000 0.000 0.290 70 K C -1.079 175.519 176.600 -0.003 0.000 1.006 70 K CA -0.258 56.028 56.287 -0.001 0.000 0.869 70 K CB 1.933 34.435 32.500 0.004 0.000 1.499 70 K HN 1.286 nan 8.250 nan 0.000 0.403 71 A N 1.300 124.112 122.820 -0.014 0.000 2.594 71 A HA 0.545 4.865 4.320 0.000 0.000 0.296 71 A C -1.537 176.021 177.584 -0.043 0.000 1.061 71 A CA -0.722 51.297 52.037 -0.029 0.000 0.689 71 A CB 0.735 19.707 19.000 -0.045 0.000 1.280 71 A HN 0.580 nan 8.150 nan 0.000 0.406 72 I N 1.841 122.387 120.570 -0.041 0.000 2.396 72 I HA 0.121 4.291 4.170 0.000 0.000 0.289 72 I C 0.744 176.818 176.117 -0.072 0.000 1.056 72 I CA -0.394 60.885 61.300 -0.036 0.000 1.365 72 I CB 1.124 39.113 38.000 -0.018 0.000 1.407 72 I HN 0.757 nan 8.210 nan 0.000 0.509 73 C N 4.337 123.559 119.300 -0.131 0.000 2.590 73 C HA 0.449 4.909 4.460 0.000 0.000 0.272 73 C C 1.107 176.107 174.990 0.015 0.000 1.338 73 C CA -0.093 58.781 59.018 -0.239 0.000 1.746 73 C CB -1.066 26.023 27.740 -1.086 0.000 2.020 73 C HN 0.964 nan 8.230 nan 0.000 0.531 74 G N -0.660 108.177 108.800 0.061 0.000 2.328 74 G HA2 0.479 4.439 3.960 0.000 0.000 0.295 74 G HA3 0.479 4.439 3.960 0.000 0.000 0.295 74 G C -2.014 172.755 174.900 -0.219 0.000 1.413 74 G CA -0.257 44.801 45.100 -0.069 0.000 0.817 74 G HN -0.065 nan 8.290 nan 0.000 0.546 75 V N 0.536 120.069 119.914 -0.634 0.000 2.531 75 V HA 0.826 4.947 4.120 0.000 0.000 0.301 75 V C -0.856 174.825 176.094 -0.688 0.000 1.034 75 V CA -0.452 61.621 62.300 -0.378 0.000 0.865 75 V CB 0.841 32.551 31.823 -0.188 0.000 0.995 75 V HN 0.631 nan 8.190 nan 0.000 0.424 76 F N 0.609 120.637 119.950 0.131 0.000 2.675 76 F HA 0.640 5.167 4.527 0.000 0.000 0.324 76 F C 0.803 176.677 175.800 0.124 0.000 1.106 76 F CA -0.914 57.151 58.000 0.109 0.000 0.970 76 F CB 1.559 40.619 39.000 0.100 0.000 1.385 76 F HN 0.528 nan 8.300 nan 0.000 0.489 77 T N -1.015 113.717 114.554 0.297 0.000 2.795 77 T HA 0.348 4.699 4.350 0.000 0.000 0.314 77 T C 1.112 175.919 174.700 0.178 0.000 1.069 77 T CA -0.070 62.151 62.100 0.201 0.000 1.071 77 T CB 0.996 69.941 68.868 0.128 0.000 0.988 77 T HN 0.786 nan 8.240 nan 0.000 0.543 78 A N 0.347 123.238 122.820 0.119 0.000 1.908 78 A HA -0.129 4.191 4.320 0.000 0.000 0.218 78 A C 2.345 179.827 177.584 -0.168 0.000 1.181 78 A CA 2.026 53.954 52.037 -0.182 0.000 0.627 78 A CB -1.184 17.706 19.000 -0.182 0.000 0.818 78 A HN 1.055 nan 8.150 nan 0.000 0.445 79 E N -0.398 119.764 120.200 -0.062 0.000 2.051 79 E HA -0.140 4.210 4.350 0.000 0.000 0.192 79 E C 1.868 178.431 176.600 -0.062 0.000 0.991 79 E CA 1.557 57.922 56.400 -0.060 0.000 0.799 79 E CB -0.115 29.571 29.700 -0.025 0.000 0.748 79 E HN 0.323 nan 8.360 nan 0.000 0.449 80 V N 1.051 120.949 119.914 -0.027 0.000 2.379 80 V HA -0.186 3.934 4.120 0.000 0.000 0.245 80 V C 2.429 178.436 176.094 -0.146 0.000 1.044 80 V CA 1.546 63.800 62.300 -0.078 0.000 1.036 80 V CB -0.569 31.244 31.823 -0.017 0.000 0.664 80 V HN 0.441 nan 8.190 nan 0.000 0.453 81 A N -0.139 122.662 122.820 -0.031 0.000 1.883 81 A HA -0.316 4.004 4.320 0.000 0.000 0.217 81 A C 2.287 179.830 177.584 -0.069 0.000 1.186 81 A CA 2.223 54.267 52.037 0.012 0.000 0.624 81 A CB -0.592 18.503 19.000 0.159 0.000 0.822 81 A HN 0.635 nan 8.150 nan 0.000 0.444 82 E N -0.823 119.306 120.200 -0.119 0.000 2.118 82 E HA -0.176 4.174 4.350 0.000 0.000 0.195 82 E C 1.890 178.430 176.600 -0.100 0.000 0.992 82 E CA 1.708 58.039 56.400 -0.114 0.000 0.804 82 E CB -0.153 29.466 29.700 -0.134 0.000 0.741 82 E HN 0.595 nan 8.360 nan 0.000 0.458 83 T N 0.804 115.288 114.554 -0.118 0.000 2.812 83 T HA -0.069 4.281 4.350 0.000 0.000 0.264 83 T C 1.749 176.353 174.700 -0.161 0.000 1.042 83 T CA 1.062 63.088 62.100 -0.122 0.000 1.140 83 T CB -0.081 68.716 68.868 -0.119 0.000 0.870 83 T HN 0.142 nan 8.240 nan 0.000 0.445 84 K N 0.684 120.953 120.400 -0.218 0.000 2.063 84 K HA -0.052 4.268 4.320 0.000 0.000 0.208 84 K C 2.342 178.829 176.600 -0.189 0.000 1.048 84 K CA 0.942 57.058 56.287 -0.285 0.000 0.928 84 K CB -0.498 31.753 32.500 -0.416 0.000 0.713 84 K HN 0.148 nan 8.250 nan 0.000 0.442 85 V N 1.354 121.217 119.914 -0.085 0.000 2.295 85 V HA -0.273 3.848 4.120 0.000 0.000 0.246 85 V C 2.373 178.423 176.094 -0.073 0.000 1.049 85 V CA 2.107 64.390 62.300 -0.029 0.000 1.024 85 V CB -0.652 31.176 31.823 0.009 0.000 0.648 85 V HN 0.369 nan 8.190 nan 0.000 0.447 86 A N -0.788 121.980 122.820 -0.086 0.000 1.933 86 A HA -0.224 4.096 4.320 0.000 0.000 0.218 86 A C 2.223 179.735 177.584 -0.120 0.000 1.175 86 A CA 2.147 54.137 52.037 -0.078 0.000 0.628 86 A CB -0.468 18.494 19.000 -0.064 0.000 0.814 86 A HN 0.509 nan 8.150 nan 0.000 0.444 87 M N -0.860 118.623 119.600 -0.194 0.000 2.117 87 M HA -0.130 4.351 4.480 0.000 0.000 0.262 87 M C 2.103 178.092 176.300 -0.519 0.000 1.065 87 M CA 1.405 56.529 55.300 -0.293 0.000 1.114 87 M CB -0.447 31.965 32.600 -0.313 0.000 1.361 87 M HN 0.243 nan 8.290 nan 0.000 0.408 88 V N 0.888 120.452 119.914 -0.584 0.000 2.295 88 V HA -0.262 3.858 4.120 0.000 0.000 0.246 88 V C 2.016 178.039 176.094 -0.118 0.000 1.049 88 V CA 1.743 63.738 62.300 -0.509 0.000 1.024 88 V CB -0.842 30.854 31.823 -0.212 0.000 0.648 88 V HN 0.478 nan 8.190 nan 0.000 0.447 89 N N 0.155 118.821 118.700 -0.056 0.000 2.244 89 N HA -0.171 4.569 4.740 0.000 0.000 0.183 89 N C 1.852 177.388 175.510 0.043 0.000 1.016 89 N CA 1.365 54.431 53.050 0.026 0.000 0.866 89 N CB -0.263 38.234 38.487 0.017 0.000 0.980 89 N HN 0.558 nan 8.380 nan 0.000 0.430 90 K N -0.109 120.300 120.400 0.015 0.000 2.062 90 K HA -0.152 4.169 4.320 0.000 0.000 0.205 90 K C 2.030 178.712 176.600 0.137 0.000 1.051 90 K CA 0.763 57.080 56.287 0.051 0.000 0.941 90 K CB -0.215 32.304 32.500 0.033 0.000 0.719 90 K HN 0.073 nan 8.250 nan 0.000 0.440 91 Y N 1.050 121.360 120.300 0.015 0.000 2.224 91 Y HA -0.146 4.404 4.550 0.000 0.000 0.289 91 Y C 2.025 178.102 175.900 0.295 0.000 1.146 91 Y CA 1.429 59.626 58.100 0.163 0.000 1.182 91 Y CB -0.414 38.156 38.460 0.184 0.000 0.983 91 Y HN 0.195 nan 8.280 nan 0.000 0.524 92 A N 0.424 123.456 122.820 0.354 0.000 1.877 92 A HA -0.221 4.099 4.320 0.000 0.000 0.216 92 A C 2.369 179.971 177.584 0.031 0.000 1.186 92 A CA 1.884 54.102 52.037 0.302 0.000 0.620 92 A CB -0.838 18.345 19.000 0.304 0.000 0.822 92 A HN 0.515 nan 8.150 nan 0.000 0.443 93 R N -0.113 120.407 120.500 0.034 0.000 2.083 93 R HA -0.180 4.160 4.340 0.000 0.000 0.237 93 R C 2.023 178.273 176.300 -0.084 0.000 1.137 93 R CA 1.921 58.004 56.100 -0.028 0.000 0.951 93 R CB -0.302 29.998 30.300 -0.000 0.000 0.851 93 R HN 0.689 nan 8.270 nan 0.000 0.434 94 E N -0.294 119.869 120.200 -0.063 0.000 2.204 94 E HA -0.123 4.227 4.350 0.000 0.000 0.195 94 E C 0.923 177.409 176.600 -0.190 0.000 0.990 94 E CA 0.822 57.168 56.400 -0.090 0.000 0.821 94 E CB 0.015 29.696 29.700 -0.032 0.000 0.750 94 E HN 0.408 nan 8.360 nan 0.000 0.477 95 N N 0.887 119.405 118.700 -0.303 0.000 2.268 95 N HA -0.014 4.726 4.740 0.000 0.000 0.204 95 N C -0.664 174.398 175.510 -0.745 0.000 1.124 95 N CA 0.203 52.958 53.050 -0.493 0.000 0.838 95 N CB 0.617 38.742 38.487 -0.604 0.000 0.994 95 N HN 0.121 nan 8.380 nan 0.000 0.489 96 E N 0.790 120.700 120.200 -0.483 0.000 2.476 96 E HA -0.187 4.164 4.350 0.000 0.000 0.251 96 E C -0.800 175.494 176.600 -0.509 0.000 1.130 96 E CA 0.813 56.953 56.400 -0.434 0.000 0.736 96 E CB -1.410 28.064 29.700 -0.378 0.000 1.298 96 E HN 0.500 nan 8.360 nan 0.000 0.400 97 H N -0.387 118.541 119.070 -0.237 0.000 2.572 97 H HA 0.234 4.790 4.556 0.000 0.000 0.359 97 H C -1.816 173.476 175.328 -0.060 0.000 1.134 97 H CA -2.138 53.796 56.048 -0.190 0.000 1.187 97 H CB 1.614 31.152 29.762 -0.373 0.000 1.597 97 H HN -0.094 nan 8.280 nan 0.000 0.524 98 P HA 0.022 nan 4.420 nan 0.000 0.249 98 P C 0.140 177.520 177.300 0.134 0.000 1.544 98 P CA -0.394 62.776 63.100 0.117 0.000 0.932 98 P CB -0.126 31.654 31.700 0.134 0.000 1.524 99 L N 1.342 122.672 121.223 0.178 0.000 2.562 99 L HA 0.102 4.442 4.340 0.000 0.000 0.271 99 L C -0.241 176.720 176.870 0.153 0.000 1.167 99 L CA -0.112 54.843 54.840 0.192 0.000 0.917 99 L CB -0.396 41.859 42.059 0.326 0.000 1.187 99 L HN -0.067 nan 8.230 nan 0.000 0.482 100 L N 6.933 128.222 121.223 0.111 0.000 2.272 100 L HA 0.415 4.755 4.340 0.000 0.000 0.289 100 L C -0.582 176.339 176.870 0.085 0.000 1.032 100 L CA 0.106 54.998 54.840 0.087 0.000 0.810 100 L CB 1.121 43.219 42.059 0.065 0.000 1.205 100 L HN 0.835 nan 8.230 nan 0.000 0.422 101 C N 4.716 124.066 119.300 0.085 0.000 2.355 101 C HA 0.940 5.401 4.460 0.000 0.000 0.332 101 C C 0.363 175.400 174.990 0.078 0.000 1.255 101 C CA 0.358 59.430 59.018 0.091 0.000 1.792 101 C CB 0.360 28.163 27.740 0.105 0.000 2.300 101 C HN 1.028 nan 8.230 nan 0.000 0.515 102 T N 3.562 118.167 114.554 0.086 0.000 2.838 102 T HA 0.816 5.166 4.350 0.000 0.000 0.292 102 T C -1.016 173.754 174.700 0.116 0.000 1.113 102 T CA -0.733 61.417 62.100 0.085 0.000 1.008 102 T CB 1.425 70.337 68.868 0.073 0.000 1.259 102 T HN 1.006 nan 8.240 nan 0.000 0.520 103 L N -1.456 119.847 121.223 0.134 0.000 2.350 103 L HA 1.001 5.341 4.340 0.000 0.000 0.260 103 L C -0.720 176.297 176.870 0.245 0.000 1.015 103 L CA -1.203 53.764 54.840 0.211 0.000 0.821 103 L CB 1.480 43.671 42.059 0.220 0.000 1.370 103 L HN 1.133 nan 8.230 nan 0.000 0.416 104 E N -0.613 119.753 120.200 0.276 0.000 2.375 104 E HA 0.415 4.765 4.350 0.000 0.000 0.280 104 E C -1.453 175.061 176.600 -0.143 0.000 0.972 104 E CA -1.065 55.414 56.400 0.131 0.000 0.782 104 E CB 1.712 31.444 29.700 0.054 0.000 1.229 104 E HN 0.588 nan 8.360 nan 0.000 0.439 105 K N 1.295 121.419 120.400 -0.460 0.000 2.511 105 K HA 0.152 4.472 4.320 0.000 0.000 0.280 105 K C 0.308 176.702 176.600 -0.344 0.000 1.008 105 K CA 0.595 56.441 56.287 -0.735 0.000 1.050 105 K CB 0.553 32.762 32.500 -0.485 0.000 0.889 105 K HN 0.575 nan 8.250 nan 0.000 0.484 106 A N 0.000 122.641 122.820 -0.298 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 106 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486