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 3mgr_1_A DATA FIRST_RESID 37 DATA SEQUENCE KPHRYRPGTV ALREIRRYQK STELLIRKLP FQRLVREIAQ DFKTDLRFQS DATA SEQUENCE SAVMALQEAS EAYLVALFED TNLCAIHAKR VTIMPKDIQL ARRIRGERA 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 37 K HA 0.000 nan 4.320 nan 0.000 0.191 37 K C 0.000 176.592 176.600 -0.013 0.000 0.988 37 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 37 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 38 P HA 0.192 nan 4.420 nan 0.000 0.273 38 P C -0.681 176.614 177.300 -0.009 0.000 1.250 38 P CA -0.396 62.704 63.100 0.000 0.000 0.793 38 P CB 0.384 32.083 31.700 -0.002 0.000 1.011 39 H N 2.173 121.189 119.070 -0.090 0.000 2.620 39 H HA 0.312 4.868 4.556 -0.001 0.000 0.313 39 H C -0.457 174.764 175.328 -0.177 0.000 1.075 39 H CA -0.115 55.842 56.048 -0.152 0.000 1.397 39 H CB 0.583 30.230 29.762 -0.193 0.000 1.446 39 H HN 0.295 nan 8.280 nan 0.000 0.493 40 R N 4.832 124.891 120.500 -0.734 0.000 2.575 40 R HA 0.179 4.519 4.340 -0.001 0.000 0.293 40 R C -0.998 174.938 176.300 -0.608 0.000 0.983 40 R CA -0.798 55.002 56.100 -0.500 0.000 0.887 40 R CB 1.802 31.978 30.300 -0.207 0.000 1.184 40 R HN 0.552 nan 8.270 nan 0.000 0.445 41 Y N 2.321 122.504 120.300 -0.196 0.000 2.359 41 Y HA 0.141 4.690 4.550 -0.001 0.000 0.330 41 Y C 1.088 176.950 175.900 -0.062 0.000 1.143 41 Y CA -0.380 57.672 58.100 -0.080 0.000 1.318 41 Y CB 0.652 39.133 38.460 0.035 0.000 1.234 41 Y HN 0.173 nan 8.280 nan 0.000 0.522 42 R N 3.228 123.804 120.500 0.126 0.000 2.734 42 R HA 0.103 4.443 4.340 -0.001 0.000 0.266 42 R C -2.523 173.812 176.300 0.058 0.000 1.044 42 R CA -1.645 54.489 56.100 0.056 0.000 1.128 42 R CB -0.425 29.898 30.300 0.039 0.000 1.010 42 R HN 0.386 nan 8.270 nan 0.000 0.461 43 P HA 0.033 nan 4.420 nan 0.000 0.264 43 P C 0.727 178.039 177.300 0.019 0.000 1.193 43 P CA 0.818 63.933 63.100 0.025 0.000 0.763 43 P CB 0.529 32.238 31.700 0.014 0.000 0.810 44 G N 2.034 110.841 108.800 0.013 0.000 2.258 44 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.233 44 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.233 44 G C 1.306 176.202 174.900 -0.006 0.000 1.006 44 G CA 0.524 45.626 45.100 0.002 0.000 0.620 44 G HN 0.458 nan 8.290 nan 0.000 0.511 45 T N 0.976 115.530 114.554 0.000 0.000 2.737 45 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 45 T C 2.539 177.184 174.700 -0.091 0.000 1.038 45 T CA 2.202 64.281 62.100 -0.035 0.000 1.144 45 T CB -0.218 68.651 68.868 0.002 0.000 0.866 45 T HN 0.429 nan 8.240 nan 0.000 0.434 46 V N 1.608 121.480 119.914 -0.071 0.000 2.548 46 V HA -0.014 4.105 4.120 -0.001 0.000 0.249 46 V C 2.830 178.897 176.094 -0.044 0.000 1.055 46 V CA 1.199 63.448 62.300 -0.085 0.000 1.065 46 V CB -1.298 30.506 31.823 -0.033 0.000 0.681 46 V HN 0.472 nan 8.190 nan 0.000 0.462 47 A N 0.508 123.315 122.820 -0.022 0.000 1.865 47 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 47 A C 2.154 179.729 177.584 -0.014 0.000 1.191 47 A CA 1.852 53.883 52.037 -0.011 0.000 0.623 47 A CB -0.690 18.303 19.000 -0.012 0.000 0.826 47 A HN 0.381 nan 8.150 nan 0.000 0.444 48 L N -0.290 120.917 121.223 -0.026 0.000 2.081 48 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 48 L C 2.504 179.349 176.870 -0.042 0.000 1.080 48 L CA 2.211 57.034 54.840 -0.029 0.000 0.754 48 L CB -1.095 40.944 42.059 -0.033 0.000 0.893 48 L HN 0.525 nan 8.230 nan 0.000 0.433 49 R N -0.512 119.948 120.500 -0.067 0.000 2.092 49 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 49 R C 2.106 178.355 176.300 -0.084 0.000 1.119 49 R CA 1.400 57.445 56.100 -0.092 0.000 0.970 49 R CB 0.056 30.274 30.300 -0.137 0.000 0.864 49 R HN 0.477 nan 8.270 nan 0.000 0.440 50 E N 0.019 120.196 120.200 -0.039 0.000 2.076 50 E HA -0.126 4.224 4.350 -0.001 0.000 0.190 50 E C 1.996 178.648 176.600 0.087 0.000 0.979 50 E CA 1.172 57.578 56.400 0.010 0.000 0.807 50 E CB -0.049 29.749 29.700 0.163 0.000 0.761 50 E HN 0.348 nan 8.360 nan 0.000 0.454 51 I N 1.286 121.897 120.570 0.068 0.000 2.151 51 I HA -0.350 3.820 4.170 -0.001 0.000 0.243 51 I C 2.498 178.633 176.117 0.030 0.000 1.080 51 I CA 1.427 62.764 61.300 0.062 0.000 1.339 51 I CB -0.362 37.650 38.000 0.021 0.000 1.039 51 I HN 0.065 nan 8.210 nan 0.000 0.409 52 R N 0.113 120.603 120.500 -0.017 0.000 2.096 52 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 52 R C 2.447 178.704 176.300 -0.072 0.000 1.127 52 R CA 1.222 57.299 56.100 -0.038 0.000 0.968 52 R CB -0.413 29.857 30.300 -0.050 0.000 0.861 52 R HN 0.409 nan 8.270 nan 0.000 0.440 53 R N 0.260 120.674 120.500 -0.142 0.000 2.062 53 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 53 R C 1.586 177.712 176.300 -0.290 0.000 1.128 53 R CA 1.424 57.360 56.100 -0.273 0.000 0.960 53 R CB -0.163 29.863 30.300 -0.457 0.000 0.855 53 R HN 0.253 nan 8.270 nan 0.000 0.432 54 Y N 0.491 120.775 120.300 -0.026 0.000 2.457 54 Y HA 0.001 4.550 4.550 -0.001 0.000 0.292 54 Y C 2.197 178.087 175.900 -0.016 0.000 1.125 54 Y CA 0.695 58.782 58.100 -0.022 0.000 1.254 54 Y CB 0.256 38.700 38.460 -0.027 0.000 1.012 54 Y HN 0.175 nan 8.280 nan 0.000 0.555 55 Q N -0.151 119.708 119.800 0.098 0.000 2.432 55 Q HA -0.102 4.237 4.340 -0.001 0.000 0.205 55 Q C 1.728 177.746 176.000 0.030 0.000 0.945 55 Q CA 0.706 56.545 55.803 0.059 0.000 0.924 55 Q CB 0.136 28.898 28.738 0.039 0.000 1.016 55 Q HN 0.361 nan 8.270 nan 0.000 0.503 56 K N 0.389 120.794 120.400 0.008 0.000 2.284 56 K HA 0.012 4.331 4.320 -0.001 0.000 0.198 56 K C 0.707 177.306 176.600 -0.001 0.000 1.048 56 K CA 0.299 56.581 56.287 -0.008 0.000 0.987 56 K CB 0.574 33.054 32.500 -0.033 0.000 0.800 56 K HN 0.094 nan 8.250 nan 0.000 0.486 57 S N -1.294 114.413 115.700 0.012 0.000 2.722 57 S HA 0.196 4.665 4.470 -0.001 0.000 0.292 57 S C 0.746 175.375 174.600 0.049 0.000 1.135 57 S CA -0.209 58.006 58.200 0.025 0.000 1.003 57 S CB 1.599 64.812 63.200 0.021 0.000 1.067 57 S HN 0.185 nan 8.310 nan 0.000 0.546 58 T N -2.892 111.686 114.554 0.040 0.000 3.043 58 T HA 0.179 4.528 4.350 -0.001 0.000 0.272 58 T C 0.415 175.133 174.700 0.031 0.000 0.990 58 T CA -0.142 61.978 62.100 0.034 0.000 0.897 58 T CB -0.288 68.592 68.868 0.020 0.000 1.111 58 T HN 0.798 nan 8.240 nan 0.000 0.529 59 E N 2.603 122.827 120.200 0.041 0.000 2.415 59 E HA 0.132 4.481 4.350 -0.001 0.000 0.262 59 E C -0.324 176.289 176.600 0.022 0.000 1.038 59 E CA -0.317 56.101 56.400 0.030 0.000 0.921 59 E CB 0.648 30.372 29.700 0.040 0.000 0.950 59 E HN 0.512 nan 8.360 nan 0.000 0.438 60 L N 2.636 123.853 121.223 -0.010 0.000 2.452 60 L HA 0.052 4.391 4.340 -0.001 0.000 0.267 60 L C 1.314 178.164 176.870 -0.034 0.000 1.188 60 L CA -0.213 54.602 54.840 -0.042 0.000 0.821 60 L CB 0.228 42.234 42.059 -0.087 0.000 1.102 60 L HN 0.571 nan 8.230 nan 0.000 0.470 61 L N 2.719 123.907 121.223 -0.057 0.000 2.781 61 L HA 0.326 4.666 4.340 -0.001 0.000 0.245 61 L C 0.307 177.144 176.870 -0.055 0.000 1.118 61 L CA -0.021 54.776 54.840 -0.072 0.000 0.918 61 L CB 0.484 42.462 42.059 -0.135 0.000 1.246 61 L HN 0.468 nan 8.230 nan 0.000 0.526 62 I N 0.587 121.130 120.570 -0.045 0.000 2.440 62 I HA 0.200 4.370 4.170 -0.001 0.000 0.294 62 I C 0.260 176.375 176.117 -0.003 0.000 0.995 62 I CA -0.676 60.624 61.300 -0.000 0.000 1.306 62 I CB 1.167 39.197 38.000 0.049 0.000 1.407 62 I HN 0.026 nan 8.210 nan 0.000 0.501 63 R N 4.059 124.578 120.500 0.032 0.000 2.570 63 R HA 0.027 4.366 4.340 -0.001 0.000 0.277 63 R C 1.179 177.512 176.300 0.054 0.000 1.039 63 R CA -0.216 55.904 56.100 0.033 0.000 1.065 63 R CB 0.435 30.757 30.300 0.036 0.000 0.964 63 R HN 0.529 nan 8.270 nan 0.000 0.428 64 K N 2.037 122.456 120.400 0.031 0.000 2.026 64 K HA -0.191 4.129 4.320 -0.001 0.000 0.208 64 K C 1.640 178.292 176.600 0.086 0.000 1.048 64 K CA 1.446 57.756 56.287 0.039 0.000 0.929 64 K CB -0.004 32.504 32.500 0.013 0.000 0.713 64 K HN 0.450 nan 8.250 nan 0.000 0.439 65 L N 1.245 122.504 121.223 0.060 0.000 2.023 65 L HA 0.004 4.343 4.340 -0.001 0.000 0.205 65 L C -1.336 175.564 176.870 0.050 0.000 1.073 65 L CA 1.402 56.270 54.840 0.047 0.000 0.745 65 L CB -1.008 41.066 42.059 0.025 0.000 0.900 65 L HN 0.060 nan 8.230 nan 0.000 0.435 66 P HA -0.202 nan 4.420 nan 0.000 0.218 66 P C 1.660 178.988 177.300 0.046 0.000 1.148 66 P CA 1.489 64.613 63.100 0.040 0.000 0.822 66 P CB -0.234 31.496 31.700 0.049 0.000 0.784 67 F N 0.370 120.300 119.950 -0.034 0.000 2.113 67 F HA -0.173 4.354 4.527 -0.001 0.000 0.297 67 F C 2.503 178.258 175.800 -0.075 0.000 1.103 67 F CA 1.528 59.503 58.000 -0.041 0.000 1.248 67 F CB -0.572 38.411 39.000 -0.028 0.000 0.999 67 F HN -0.154 nan 8.300 nan 0.000 0.475 68 Q N 0.101 119.973 119.800 0.120 0.000 2.096 68 Q HA -0.235 4.104 4.340 -0.001 0.000 0.204 68 Q C 2.430 178.332 176.000 -0.162 0.000 0.982 68 Q CA 1.753 57.535 55.803 -0.034 0.000 0.850 68 Q CB -0.106 28.633 28.738 0.002 0.000 0.901 68 Q HN 0.389 nan 8.270 nan 0.000 0.422 69 R N -0.177 120.256 120.500 -0.113 0.000 2.070 69 R HA -0.178 4.162 4.340 -0.001 0.000 0.233 69 R C 2.409 178.602 176.300 -0.179 0.000 1.137 69 R CA 1.385 57.411 56.100 -0.123 0.000 0.945 69 R CB -0.550 29.706 30.300 -0.075 0.000 0.845 69 R HN 0.267 nan 8.270 nan 0.000 0.430 70 L N 0.964 122.054 121.223 -0.222 0.000 2.042 70 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 70 L C 2.148 178.825 176.870 -0.321 0.000 1.076 70 L CA 1.599 56.278 54.840 -0.267 0.000 0.749 70 L CB -0.439 41.423 42.059 -0.328 0.000 0.893 70 L HN -0.072 nan 8.230 nan 0.000 0.432 71 V N 0.099 119.745 119.914 -0.446 0.000 2.255 71 V HA -0.325 3.794 4.120 -0.001 0.000 0.247 71 V C 2.725 178.618 176.094 -0.335 0.000 1.051 71 V CA 2.349 64.398 62.300 -0.419 0.000 1.018 71 V CB -0.658 30.864 31.823 -0.503 0.000 0.641 71 V HN 0.486 nan 8.190 nan 0.000 0.445 72 R N -0.266 120.007 120.500 -0.379 0.000 2.096 72 R HA -0.203 4.137 4.340 -0.001 0.000 0.235 72 R C 2.382 178.614 176.300 -0.113 0.000 1.127 72 R CA 1.692 57.645 56.100 -0.245 0.000 0.968 72 R CB -0.414 29.764 30.300 -0.204 0.000 0.861 72 R HN 0.650 nan 8.270 nan 0.000 0.440 73 E N 1.292 121.410 120.200 -0.137 0.000 2.038 73 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 73 E C 1.962 178.477 176.600 -0.141 0.000 1.000 73 E CA 1.360 57.689 56.400 -0.119 0.000 0.803 73 E CB -0.051 29.577 29.700 -0.120 0.000 0.750 73 E HN 0.293 nan 8.360 nan 0.000 0.448 74 I N 1.079 121.560 120.570 -0.150 0.000 2.226 74 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 74 I C 2.607 178.591 176.117 -0.223 0.000 1.100 74 I CA 1.125 62.312 61.300 -0.187 0.000 1.374 74 I CB -0.309 37.639 38.000 -0.087 0.000 1.057 74 I HN 0.163 nan 8.210 nan 0.000 0.413 75 A N -0.010 122.811 122.820 0.002 0.000 1.972 75 A HA -0.271 4.048 4.320 -0.001 0.000 0.219 75 A C 2.246 179.863 177.584 0.055 0.000 1.169 75 A CA 1.753 53.902 52.037 0.186 0.000 0.635 75 A CB -0.566 18.689 19.000 0.425 0.000 0.810 75 A HN 0.433 nan 8.150 nan 0.000 0.446 76 Q N 0.387 120.168 119.800 -0.032 0.000 2.226 76 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 76 Q C 0.991 176.919 176.000 -0.120 0.000 0.975 76 Q CA 1.829 57.606 55.803 -0.044 0.000 0.866 76 Q CB -0.226 28.485 28.738 -0.046 0.000 0.915 76 Q HN 0.632 nan 8.270 nan 0.000 0.440 77 D N -0.986 119.238 120.400 -0.293 0.000 2.269 77 D HA -0.102 4.538 4.640 -0.001 0.000 0.208 77 D C 1.034 177.135 176.300 -0.331 0.000 0.963 77 D CA 0.886 54.658 54.000 -0.380 0.000 0.864 77 D CB -0.019 40.422 40.800 -0.598 0.000 0.936 77 D HN 0.397 nan 8.370 nan 0.000 0.505 78 F N 0.128 120.085 119.950 0.012 0.000 2.437 78 F HA 0.212 4.739 4.527 -0.001 0.000 0.288 78 F C 1.224 177.027 175.800 0.006 0.000 1.085 78 F CA -0.050 57.955 58.000 0.007 0.000 1.430 78 F CB 0.657 39.663 39.000 0.009 0.000 1.120 78 F HN -0.323 nan 8.300 nan 0.000 0.556 79 K N 0.754 121.252 120.400 0.163 0.000 2.565 79 K HA 0.220 4.540 4.320 -0.001 0.000 0.251 79 K C -0.663 175.974 176.600 0.062 0.000 0.956 79 K CA -0.480 55.864 56.287 0.094 0.000 0.809 79 K CB 1.570 34.122 32.500 0.086 0.000 1.267 79 K HN 0.037 nan 8.250 nan 0.000 0.438 80 T N 0.318 114.895 114.554 0.037 0.000 2.868 80 T HA 0.201 4.550 4.350 -0.001 0.000 0.292 80 T C 0.339 175.059 174.700 0.033 0.000 1.028 80 T CA 0.181 62.297 62.100 0.028 0.000 1.059 80 T CB 0.875 69.752 68.868 0.014 0.000 0.991 80 T HN 0.781 nan 8.240 nan 0.000 0.531 81 D N -0.391 120.030 120.400 0.035 0.000 2.835 81 D HA -0.142 4.498 4.640 -0.001 0.000 0.230 81 D C -0.685 175.642 176.300 0.045 0.000 1.130 81 D CA 0.405 54.426 54.000 0.035 0.000 0.738 81 D CB -1.629 39.185 40.800 0.022 0.000 1.090 81 D HN 0.678 nan 8.370 nan 0.000 0.433 82 L N 0.296 121.563 121.223 0.074 0.000 2.334 82 L HA 0.519 4.858 4.340 -0.001 0.000 0.277 82 L C 1.306 178.254 176.870 0.131 0.000 1.075 82 L CA -0.546 54.341 54.840 0.078 0.000 0.804 82 L CB 1.168 43.289 42.059 0.103 0.000 1.174 82 L HN -0.038 nan 8.230 nan 0.000 0.438 83 R N 1.692 122.237 120.500 0.075 0.000 2.758 83 R HA 0.619 4.959 4.340 -0.001 0.000 0.265 83 R C -1.505 174.860 176.300 0.108 0.000 1.016 83 R CA -0.698 55.487 56.100 0.141 0.000 1.040 83 R CB 1.669 32.012 30.300 0.072 0.000 1.152 83 R HN 0.239 nan 8.270 nan 0.000 0.503 84 F N 0.724 120.688 119.950 0.023 0.000 2.529 84 F HA 0.271 4.798 4.527 -0.001 0.000 0.320 84 F C 0.369 176.185 175.800 0.027 0.000 1.118 84 F CA -0.722 57.295 58.000 0.029 0.000 0.915 84 F CB 1.970 40.993 39.000 0.038 0.000 1.161 84 F HN 0.248 nan 8.300 nan 0.000 0.445 85 Q N 0.834 120.712 119.800 0.129 0.000 2.432 85 Q HA 0.075 4.414 4.340 -0.001 0.000 0.264 85 Q C 1.175 177.266 176.000 0.153 0.000 1.035 85 Q CA 0.522 56.388 55.803 0.106 0.000 0.908 85 Q CB 0.796 29.569 28.738 0.058 0.000 1.280 85 Q HN 0.842 nan 8.270 nan 0.000 0.455 86 S N -0.430 115.334 115.700 0.107 0.000 2.461 86 S HA -0.129 4.341 4.470 -0.001 0.000 0.228 86 S C 1.749 176.405 174.600 0.092 0.000 1.005 86 S CA 1.056 59.316 58.200 0.100 0.000 0.942 86 S CB -0.095 63.145 63.200 0.067 0.000 0.776 86 S HN 0.650 nan 8.310 nan 0.000 0.514 87 S N 1.938 117.686 115.700 0.080 0.000 2.436 87 S HA 0.291 4.760 4.470 -0.001 0.000 0.228 87 S C 2.071 176.725 174.600 0.090 0.000 1.014 87 S CA 0.474 58.714 58.200 0.067 0.000 0.950 87 S CB -0.736 62.492 63.200 0.047 0.000 0.784 87 S HN 0.729 nan 8.310 nan 0.000 0.504 88 A N 1.891 124.787 122.820 0.126 0.000 1.883 88 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 88 A C 2.380 180.112 177.584 0.246 0.000 1.186 88 A CA 1.829 53.974 52.037 0.179 0.000 0.624 88 A CB -1.191 17.932 19.000 0.206 0.000 0.822 88 A HN 0.440 nan 8.150 nan 0.000 0.444 89 V N -0.109 119.958 119.914 0.255 0.000 2.427 89 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 89 V C 2.636 178.822 176.094 0.153 0.000 1.051 89 V CA 1.893 64.319 62.300 0.211 0.000 1.048 89 V CB -0.637 31.263 31.823 0.128 0.000 0.666 89 V HN 0.494 nan 8.190 nan 0.000 0.456 90 M N -0.169 119.482 119.600 0.085 0.000 2.200 90 M HA -0.007 4.472 4.480 -0.001 0.000 0.265 90 M C 2.434 178.742 176.300 0.013 0.000 1.066 90 M CA 1.875 57.183 55.300 0.013 0.000 1.127 90 M CB -1.572 31.034 32.600 0.011 0.000 1.379 90 M HN 0.376 nan 8.290 nan 0.000 0.420 91 A N 0.538 123.391 122.820 0.055 0.000 1.883 91 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 91 A C 2.345 179.972 177.584 0.072 0.000 1.186 91 A CA 1.453 53.523 52.037 0.055 0.000 0.624 91 A CB -1.008 18.032 19.000 0.066 0.000 0.822 91 A HN 0.460 nan 8.150 nan 0.000 0.444 92 L N -1.194 120.109 121.223 0.133 0.000 2.141 92 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 92 L C 2.900 179.878 176.870 0.180 0.000 1.094 92 L CA 1.715 56.680 54.840 0.208 0.000 0.763 92 L CB -0.349 41.903 42.059 0.323 0.000 0.908 92 L HN 0.587 nan 8.230 nan 0.000 0.437 93 Q N -0.418 119.339 119.800 -0.071 0.000 2.049 93 Q HA -0.183 4.156 4.340 -0.001 0.000 0.198 93 Q C 2.111 177.967 176.000 -0.240 0.000 0.971 93 Q CA 0.999 56.473 55.803 -0.548 0.000 0.833 93 Q CB 0.217 28.407 28.738 -0.914 0.000 0.896 93 Q HN 0.348 nan 8.270 nan 0.000 0.434 94 E N 0.447 120.575 120.200 -0.119 0.000 2.065 94 E HA -0.246 4.103 4.350 -0.001 0.000 0.201 94 E C 1.841 178.443 176.600 0.003 0.000 1.016 94 E CA 1.437 57.809 56.400 -0.047 0.000 0.818 94 E CB -0.363 29.326 29.700 -0.019 0.000 0.749 94 E HN 0.463 nan 8.360 nan 0.000 0.453 95 A N 0.946 123.784 122.820 0.031 0.000 1.898 95 A HA -0.142 4.177 4.320 -0.001 0.000 0.216 95 A C 2.529 180.177 177.584 0.106 0.000 1.181 95 A CA 1.877 53.953 52.037 0.064 0.000 0.620 95 A CB -0.511 18.524 19.000 0.058 0.000 0.819 95 A HN 0.204 nan 8.150 nan 0.000 0.442 96 S N -0.089 115.683 115.700 0.122 0.000 2.356 96 S HA -0.169 4.301 4.470 -0.001 0.000 0.223 96 S C 1.863 176.582 174.600 0.198 0.000 1.032 96 S CA 1.532 59.848 58.200 0.193 0.000 1.005 96 S CB -0.345 63.039 63.200 0.307 0.000 0.867 96 S HN 0.690 nan 8.310 nan 0.000 0.449 97 E N 1.294 121.550 120.200 0.092 0.000 2.072 97 E HA -0.062 4.288 4.350 -0.001 0.000 0.191 97 E C 2.404 179.049 176.600 0.075 0.000 0.985 97 E CA 0.928 57.368 56.400 0.066 0.000 0.801 97 E CB -0.269 29.425 29.700 -0.010 0.000 0.750 97 E HN 0.503 nan 8.360 nan 0.000 0.452 98 A N 1.048 123.912 122.820 0.074 0.000 1.933 98 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 98 A C 2.041 179.672 177.584 0.080 0.000 1.175 98 A CA 1.435 53.513 52.037 0.068 0.000 0.628 98 A CB -0.737 18.300 19.000 0.063 0.000 0.814 98 A HN 0.420 nan 8.150 nan 0.000 0.444 99 Y N 0.415 120.716 120.300 0.002 0.000 2.163 99 Y HA -0.130 4.419 4.550 -0.001 0.000 0.288 99 Y C 1.911 177.780 175.900 -0.051 0.000 1.136 99 Y CA 1.887 59.977 58.100 -0.017 0.000 1.147 99 Y CB -0.337 38.117 38.460 -0.009 0.000 0.987 99 Y HN 0.196 nan 8.280 nan 0.000 0.509 100 L N -1.011 120.134 121.223 -0.130 0.000 2.056 100 L HA -0.194 4.145 4.340 -0.001 0.000 0.207 100 L C 2.399 179.135 176.870 -0.224 0.000 1.078 100 L CA 1.013 55.665 54.840 -0.313 0.000 0.749 100 L CB -0.743 41.283 42.059 -0.056 0.000 0.901 100 L HN 0.138 nan 8.230 nan 0.000 0.433 101 V N 0.262 120.181 119.914 0.008 0.000 2.287 101 V HA -0.327 3.792 4.120 -0.001 0.000 0.248 101 V C 2.731 178.840 176.094 0.025 0.000 1.053 101 V CA 2.018 64.383 62.300 0.108 0.000 1.027 101 V CB -0.863 31.006 31.823 0.077 0.000 0.646 101 V HN 0.502 nan 8.190 nan 0.000 0.447 102 A N -0.624 122.155 122.820 -0.068 0.000 1.969 102 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 102 A C 2.114 179.603 177.584 -0.158 0.000 1.169 102 A CA 1.714 53.701 52.037 -0.083 0.000 0.635 102 A CB -0.472 18.486 19.000 -0.068 0.000 0.810 102 A HN 0.453 nan 8.150 nan 0.000 0.445 103 L N -1.150 119.868 121.223 -0.341 0.000 2.046 103 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 103 L C 2.164 178.864 176.870 -0.282 0.000 1.077 103 L CA 1.818 56.407 54.840 -0.418 0.000 0.747 103 L CB -0.771 40.846 42.059 -0.736 0.000 0.896 103 L HN 0.419 nan 8.230 nan 0.000 0.432 104 F N 0.170 120.043 119.950 -0.129 0.000 2.161 104 F HA -0.241 4.286 4.527 -0.001 0.000 0.300 104 F C 2.358 178.124 175.800 -0.057 0.000 1.089 104 F CA 1.433 59.386 58.000 -0.078 0.000 1.282 104 F CB -0.251 38.710 39.000 -0.065 0.000 1.010 104 F HN 0.221 nan 8.300 nan 0.000 0.485 105 E N 0.149 120.412 120.200 0.104 0.000 2.051 105 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 105 E C 1.687 178.303 176.600 0.027 0.000 0.991 105 E CA 1.472 57.905 56.400 0.055 0.000 0.799 105 E CB -0.207 29.509 29.700 0.027 0.000 0.748 105 E HN 0.357 nan 8.360 nan 0.000 0.449 106 D N 0.150 120.544 120.400 -0.009 0.000 2.117 106 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 106 D C 2.021 178.316 176.300 -0.007 0.000 0.982 106 D CA 1.295 55.282 54.000 -0.022 0.000 0.828 106 D CB -0.590 40.177 40.800 -0.055 0.000 0.967 106 D HN 0.066 nan 8.370 nan 0.000 0.464 107 T N 0.973 115.527 114.554 -0.001 0.000 2.635 107 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 107 T C 1.750 176.485 174.700 0.058 0.000 1.040 107 T CA 1.639 63.759 62.100 0.033 0.000 1.156 107 T CB -0.462 68.451 68.868 0.074 0.000 0.863 107 T HN 0.068 nan 8.240 nan 0.000 0.430 108 N N 0.858 119.604 118.700 0.076 0.000 2.104 108 N HA -0.032 4.708 4.740 -0.001 0.000 0.190 108 N C 1.755 177.293 175.510 0.048 0.000 1.024 108 N CA 1.092 54.178 53.050 0.061 0.000 0.853 108 N CB -0.556 37.965 38.487 0.057 0.000 1.008 108 N HN 0.356 nan 8.380 nan 0.000 0.424 109 L N -0.553 120.694 121.223 0.039 0.000 2.079 109 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 109 L C 2.343 179.245 176.870 0.054 0.000 1.081 109 L CA 0.907 55.771 54.840 0.039 0.000 0.752 109 L CB -0.424 41.646 42.059 0.018 0.000 0.896 109 L HN 0.327 nan 8.230 nan 0.000 0.433 110 C N -0.698 118.624 119.300 0.037 0.000 2.457 110 C HA -0.047 4.412 4.460 -0.001 0.000 0.278 110 C C 3.116 178.159 174.990 0.087 0.000 1.309 110 C CA 0.413 59.459 59.018 0.046 0.000 1.735 110 C CB -1.025 26.722 27.740 0.011 0.000 1.992 110 C HN 0.610 nan 8.230 nan 0.000 0.493 111 A N 0.998 123.858 122.820 0.067 0.000 1.865 111 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 111 A C 1.997 179.620 177.584 0.064 0.000 1.191 111 A CA 1.769 53.842 52.037 0.060 0.000 0.623 111 A CB -0.652 18.376 19.000 0.047 0.000 0.826 111 A HN 0.576 nan 8.150 nan 0.000 0.444 112 I N -1.409 119.201 120.570 0.066 0.000 2.286 112 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 112 I C 2.458 178.616 176.117 0.069 0.000 1.115 112 I CA 1.778 63.111 61.300 0.055 0.000 1.392 112 I CB -0.474 37.556 38.000 0.050 0.000 1.065 112 I HN 0.553 nan 8.210 nan 0.000 0.418 113 H N 1.172 120.247 119.070 0.008 0.000 2.387 113 H HA -0.096 4.459 4.556 -0.001 0.000 0.299 113 H C 1.951 177.283 175.328 0.006 0.000 1.099 113 H CA 1.619 57.671 56.048 0.006 0.000 1.315 113 H CB 0.108 29.873 29.762 0.006 0.000 1.380 113 H HN 0.315 nan 8.280 nan 0.000 0.513 114 A N -0.052 122.808 122.820 0.066 0.000 2.302 114 A HA 0.151 4.471 4.320 -0.001 0.000 0.219 114 A C 0.583 178.160 177.584 -0.012 0.000 1.243 114 A CA 0.348 52.392 52.037 0.012 0.000 0.856 114 A CB -0.319 18.713 19.000 0.054 0.000 0.893 114 A HN 0.557 nan 8.150 nan 0.000 0.491 115 K N -1.107 119.281 120.400 -0.021 0.000 3.129 115 K HA -0.180 4.139 4.320 -0.001 0.000 0.273 115 K C -0.042 176.557 176.600 -0.002 0.000 1.123 115 K CA 0.979 57.255 56.287 -0.018 0.000 0.800 115 K CB -1.277 31.205 32.500 -0.030 0.000 1.238 115 K HN 0.667 nan 8.250 nan 0.000 0.492 116 R N -0.428 120.078 120.500 0.010 0.000 2.875 116 R HA 0.485 4.825 4.340 -0.001 0.000 0.251 116 R C 1.146 177.455 176.300 0.015 0.000 1.123 116 R CA -0.184 55.923 56.100 0.013 0.000 1.064 116 R CB 1.304 31.614 30.300 0.018 0.000 1.205 116 R HN 0.062 nan 8.270 nan 0.000 0.503 117 V N -3.446 116.475 119.914 0.012 0.000 3.432 117 V HA 0.264 4.384 4.120 -0.001 0.000 0.298 117 V C -0.054 176.045 176.094 0.009 0.000 1.464 117 V CA -0.118 62.188 62.300 0.010 0.000 1.046 117 V CB 1.084 32.910 31.823 0.005 0.000 0.887 117 V HN 0.560 nan 8.190 nan 0.000 0.441 118 T N 4.626 119.187 114.554 0.012 0.000 2.772 118 T HA 0.680 5.029 4.350 -0.001 0.000 0.288 118 T C -0.035 174.678 174.700 0.022 0.000 0.994 118 T CA -0.136 61.971 62.100 0.011 0.000 0.951 118 T CB 1.549 70.424 68.868 0.010 0.000 0.933 118 T HN 0.532 nan 8.240 nan 0.000 0.447 119 I N 1.438 122.024 120.570 0.026 0.000 2.529 119 I HA 0.582 4.752 4.170 -0.001 0.000 0.284 119 I C -0.239 175.908 176.117 0.050 0.000 1.082 119 I CA -0.396 60.934 61.300 0.049 0.000 1.406 119 I CB 0.425 38.473 38.000 0.080 0.000 1.405 119 I HN 0.469 nan 8.210 nan 0.000 0.548 120 M N 5.598 125.229 119.600 0.052 0.000 2.644 120 M HA 0.424 4.904 4.480 -0.001 0.000 0.304 120 M C -1.840 174.489 176.300 0.048 0.000 1.215 120 M CA -1.546 53.781 55.300 0.045 0.000 0.871 120 M CB 2.091 34.711 32.600 0.033 0.000 1.740 120 M HN 0.285 nan 8.290 nan 0.000 0.464 121 P HA -0.253 nan 4.420 nan 0.000 0.218 121 P C 0.692 178.008 177.300 0.026 0.000 1.154 121 P CA 1.703 64.824 63.100 0.035 0.000 0.872 121 P CB -0.176 31.542 31.700 0.029 0.000 0.790 122 K N -1.060 119.355 120.400 0.025 0.000 2.209 122 K HA -0.149 4.170 4.320 -0.001 0.000 0.204 122 K C 1.260 177.872 176.600 0.020 0.000 1.048 122 K CA 1.598 57.898 56.287 0.021 0.000 0.940 122 K CB -0.704 31.810 32.500 0.022 0.000 0.729 122 K HN 0.113 nan 8.250 nan 0.000 0.451 123 D N 1.673 122.089 120.400 0.026 0.000 2.123 123 D HA -0.041 4.598 4.640 -0.001 0.000 0.200 123 D C 2.147 178.452 176.300 0.009 0.000 0.976 123 D CA 0.999 55.013 54.000 0.025 0.000 0.831 123 D CB -0.114 40.710 40.800 0.041 0.000 0.974 123 D HN 0.263 nan 8.370 nan 0.000 0.469 124 I N 1.003 121.578 120.570 0.008 0.000 2.163 124 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 124 I C 2.441 178.545 176.117 -0.023 0.000 1.085 124 I CA 1.231 62.516 61.300 -0.024 0.000 1.347 124 I CB -0.373 37.611 38.000 -0.026 0.000 1.044 124 I HN -0.015 nan 8.210 nan 0.000 0.408 125 Q N 0.305 120.102 119.800 -0.005 0.000 2.084 125 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 125 Q C 2.281 178.277 176.000 -0.006 0.000 0.978 125 Q CA 1.413 57.214 55.803 -0.002 0.000 0.844 125 Q CB -0.201 28.540 28.738 0.005 0.000 0.898 125 Q HN 0.361 nan 8.270 nan 0.000 0.426 126 L N 0.590 121.809 121.223 -0.007 0.000 2.017 126 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 126 L C 2.171 179.027 176.870 -0.024 0.000 1.073 126 L CA 2.118 56.950 54.840 -0.014 0.000 0.745 126 L CB -0.850 41.200 42.059 -0.014 0.000 0.894 126 L HN 0.154 nan 8.230 nan 0.000 0.432 127 A N -0.322 122.480 122.820 -0.030 0.000 1.883 127 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 127 A C 2.396 179.960 177.584 -0.033 0.000 1.186 127 A CA 2.044 54.057 52.037 -0.041 0.000 0.624 127 A CB -0.620 18.346 19.000 -0.056 0.000 0.822 127 A HN 0.525 nan 8.150 nan 0.000 0.444 128 R N -1.100 119.384 120.500 -0.027 0.000 2.096 128 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 128 R C 2.412 178.713 176.300 0.001 0.000 1.127 128 R CA 1.535 57.632 56.100 -0.004 0.000 0.968 128 R CB -0.313 29.991 30.300 0.007 0.000 0.861 128 R HN 0.534 nan 8.270 nan 0.000 0.440 129 R N 1.625 122.122 120.500 -0.004 0.000 2.081 129 R HA -0.047 4.293 4.340 -0.001 0.000 0.235 129 R C 1.824 178.120 176.300 -0.007 0.000 1.131 129 R CA 1.538 57.636 56.100 -0.003 0.000 0.960 129 R CB -0.518 29.779 30.300 -0.005 0.000 0.856 129 R HN 0.227 nan 8.270 nan 0.000 0.436 130 I N 0.076 120.637 120.570 -0.014 0.000 2.406 130 I HA -0.102 4.068 4.170 -0.001 0.000 0.249 130 I C 2.158 178.268 176.117 -0.012 0.000 1.122 130 I CA 0.902 62.191 61.300 -0.018 0.000 1.431 130 I CB -0.219 37.762 38.000 -0.031 0.000 1.087 130 I HN 0.159 nan 8.210 nan 0.000 0.424 131 R N 0.888 121.383 120.500 -0.008 0.000 2.241 131 R HA -0.082 4.258 4.340 -0.001 0.000 0.224 131 R C 1.470 177.775 176.300 0.010 0.000 1.101 131 R CA 0.908 57.010 56.100 0.003 0.000 0.995 131 R CB -0.266 30.041 30.300 0.012 0.000 0.870 131 R HN 0.551 nan 8.270 nan 0.000 0.463 132 G N 0.463 109.267 108.800 0.007 0.000 2.141 132 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.242 132 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.242 132 G C 0.465 175.372 174.900 0.012 0.000 0.982 132 G CA 0.413 45.517 45.100 0.007 0.000 0.662 132 G HN 0.447 nan 8.290 nan 0.000 0.527 133 E N -0.640 119.572 120.200 0.020 0.000 2.299 133 E HA 0.058 4.408 4.350 -0.001 0.000 0.193 133 E C 2.616 179.227 176.600 0.018 0.000 0.998 133 E CA 0.809 57.225 56.400 0.026 0.000 0.851 133 E CB 0.040 29.773 29.700 0.055 0.000 0.795 133 E HN 0.643 nan 8.360 nan 0.000 0.492 134 R N 0.209 120.717 120.500 0.013 0.000 2.225 134 R HA 0.291 4.630 4.340 -0.001 0.000 0.194 134 R C 1.137 177.441 176.300 0.005 0.000 0.949 134 R CA 0.261 56.367 56.100 0.009 0.000 1.088 134 R CB 0.147 30.452 30.300 0.008 0.000 1.106 134 R HN -0.059 nan 8.270 nan 0.000 0.566 135 A N 0.000 122.822 122.820 0.004 0.000 2.254 135 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 135 A CA 0.000 52.038 52.037 0.002 0.000 0.836 135 A CB 0.000 19.000 19.000 0.000 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486