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_E 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 0.000 176.586 176.600 -0.024 0.000 0.988 37 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 37 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 38 P HA 0.001 nan 4.420 nan 0.000 0.266 38 P C -0.178 177.115 177.300 -0.011 0.000 1.186 38 P CA 0.199 63.300 63.100 0.001 0.000 0.767 38 P CB 0.137 31.838 31.700 0.003 0.000 0.820 39 H N 3.756 122.769 119.070 -0.095 0.000 3.034 39 H HA 0.110 4.666 4.556 -0.000 0.000 0.324 39 H C -0.029 175.191 175.328 -0.181 0.000 1.015 39 H CA 0.673 56.623 56.048 -0.164 0.000 1.429 39 H CB 0.451 30.089 29.762 -0.208 0.000 1.429 39 H HN 0.304 nan 8.280 nan 0.000 0.585 40 R N 4.909 125.131 120.500 -0.464 0.000 2.532 40 R HA 0.147 4.487 4.340 -0.000 0.000 0.297 40 R C -0.884 175.169 176.300 -0.412 0.000 0.984 40 R CA -0.787 55.147 56.100 -0.277 0.000 0.884 40 R CB 1.535 31.752 30.300 -0.138 0.000 1.182 40 R HN 0.536 nan 8.270 nan 0.000 0.442 41 Y N 1.845 122.129 120.300 -0.028 0.000 2.411 41 Y HA 0.122 4.672 4.550 -0.000 0.000 0.333 41 Y C 1.201 177.085 175.900 -0.027 0.000 1.186 41 Y CA 0.035 58.132 58.100 -0.005 0.000 1.381 41 Y CB 0.617 39.116 38.460 0.065 0.000 1.273 41 Y HN 0.244 nan 8.280 nan 0.000 0.546 42 R N 3.383 123.962 120.500 0.131 0.000 2.694 42 R HA 0.129 4.469 4.340 -0.000 0.000 0.268 42 R C -2.421 173.921 176.300 0.071 0.000 1.061 42 R CA -1.608 54.530 56.100 0.064 0.000 1.133 42 R CB -0.265 30.059 30.300 0.041 0.000 1.020 42 R HN 0.351 nan 8.270 nan 0.000 0.475 43 P HA -0.016 nan 4.420 nan 0.000 0.264 43 P C 0.451 177.767 177.300 0.026 0.000 1.193 43 P CA 0.929 64.049 63.100 0.033 0.000 0.763 43 P CB 0.700 32.412 31.700 0.020 0.000 0.810 44 G N 2.111 110.923 108.800 0.020 0.000 2.259 44 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 44 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 44 G C 1.222 176.122 174.900 0.000 0.000 1.001 44 G CA 0.441 45.546 45.100 0.008 0.000 0.627 44 G HN 0.456 nan 8.290 nan 0.000 0.501 45 T N 0.808 115.367 114.554 0.010 0.000 2.851 45 T HA 0.065 4.415 4.350 -0.000 0.000 0.262 45 T C 2.494 177.144 174.700 -0.084 0.000 1.043 45 T CA 1.893 63.981 62.100 -0.020 0.000 1.140 45 T CB -0.078 68.810 68.868 0.032 0.000 0.872 45 T HN 0.308 nan 8.240 nan 0.000 0.446 46 V N 1.699 121.571 119.914 -0.069 0.000 2.488 46 V HA -0.008 4.112 4.120 -0.000 0.000 0.246 46 V C 2.882 178.944 176.094 -0.053 0.000 1.046 46 V CA 1.197 63.441 62.300 -0.095 0.000 1.053 46 V CB -1.246 30.550 31.823 -0.045 0.000 0.679 46 V HN 0.469 nan 8.190 nan 0.000 0.458 47 A N 0.493 123.299 122.820 -0.025 0.000 1.884 47 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 47 A C 2.242 179.814 177.584 -0.021 0.000 1.197 47 A CA 2.278 54.306 52.037 -0.015 0.000 0.637 47 A CB -0.699 18.294 19.000 -0.012 0.000 0.827 47 A HN 0.496 nan 8.150 nan 0.000 0.450 48 L N -1.305 119.899 121.223 -0.032 0.000 2.046 48 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 48 L C 2.819 179.656 176.870 -0.054 0.000 1.077 48 L CA 1.705 56.524 54.840 -0.035 0.000 0.747 48 L CB -0.450 41.588 42.059 -0.034 0.000 0.896 48 L HN 0.493 nan 8.230 nan 0.000 0.432 49 R N 0.443 120.892 120.500 -0.084 0.000 2.096 49 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 49 R C 2.035 178.264 176.300 -0.118 0.000 1.127 49 R CA 1.688 57.719 56.100 -0.114 0.000 0.968 49 R CB -0.064 30.140 30.300 -0.160 0.000 0.861 49 R HN 0.430 nan 8.270 nan 0.000 0.440 50 E N 0.181 120.332 120.200 -0.080 0.000 2.107 50 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 50 E C 2.057 178.665 176.600 0.013 0.000 0.982 50 E CA 1.230 57.596 56.400 -0.056 0.000 0.809 50 E CB -0.050 29.699 29.700 0.081 0.000 0.756 50 E HN 0.377 nan 8.360 nan 0.000 0.459 51 I N 0.971 121.557 120.570 0.028 0.000 2.118 51 I HA -0.352 3.818 4.170 -0.000 0.000 0.241 51 I C 2.473 178.592 176.117 0.003 0.000 1.070 51 I CA 1.431 62.754 61.300 0.039 0.000 1.327 51 I CB -0.281 37.726 38.000 0.011 0.000 1.034 51 I HN 0.041 nan 8.210 nan 0.000 0.405 52 R N 0.146 120.620 120.500 -0.043 0.000 2.091 52 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 52 R C 2.446 178.684 176.300 -0.103 0.000 1.136 52 R CA 1.533 57.597 56.100 -0.060 0.000 0.959 52 R CB -0.458 29.802 30.300 -0.067 0.000 0.856 52 R HN 0.383 nan 8.270 nan 0.000 0.437 53 R N 0.309 120.691 120.500 -0.196 0.000 2.073 53 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 53 R C 1.690 177.797 176.300 -0.322 0.000 1.134 53 R CA 1.686 57.591 56.100 -0.325 0.000 0.952 53 R CB -0.336 29.644 30.300 -0.533 0.000 0.850 53 R HN 0.290 nan 8.270 nan 0.000 0.433 54 Y N 0.571 120.852 120.300 -0.031 0.000 2.314 54 Y HA -0.050 4.500 4.550 -0.000 0.000 0.293 54 Y C 2.360 178.247 175.900 -0.022 0.000 1.129 54 Y CA 0.876 58.960 58.100 -0.028 0.000 1.201 54 Y CB 0.126 38.566 38.460 -0.034 0.000 0.999 54 Y HN 0.209 nan 8.280 nan 0.000 0.541 55 Q N 0.114 119.966 119.800 0.087 0.000 2.436 55 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 55 Q C 1.872 177.885 176.000 0.023 0.000 0.965 55 Q CA 0.795 56.627 55.803 0.049 0.000 0.910 55 Q CB 0.087 28.843 28.738 0.030 0.000 0.980 55 Q HN 0.407 nan 8.270 nan 0.000 0.491 56 K N 0.364 120.767 120.400 0.004 0.000 2.284 56 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 56 K C 0.637 177.238 176.600 0.001 0.000 1.048 56 K CA 0.422 56.703 56.287 -0.011 0.000 0.987 56 K CB 0.534 33.010 32.500 -0.040 0.000 0.800 56 K HN 0.099 nan 8.250 nan 0.000 0.486 57 S N -1.130 114.582 115.700 0.020 0.000 2.747 57 S HA 0.204 4.674 4.470 -0.000 0.000 0.300 57 S C 0.641 175.271 174.600 0.050 0.000 1.121 57 S CA -0.257 57.963 58.200 0.033 0.000 0.995 57 S CB 1.588 64.812 63.200 0.042 0.000 1.113 57 S HN 0.179 nan 8.310 nan 0.000 0.547 58 T N -2.944 111.634 114.554 0.039 0.000 3.016 58 T HA 0.182 4.532 4.350 -0.000 0.000 0.271 58 T C 0.415 175.129 174.700 0.023 0.000 0.968 58 T CA -0.124 61.993 62.100 0.029 0.000 0.891 58 T CB -0.315 68.563 68.868 0.016 0.000 1.149 58 T HN 0.806 nan 8.240 nan 0.000 0.524 59 E N 2.386 122.606 120.200 0.034 0.000 2.415 59 E HA 0.068 4.418 4.350 -0.000 0.000 0.262 59 E C -0.378 176.224 176.600 0.004 0.000 1.038 59 E CA -0.485 55.928 56.400 0.021 0.000 0.921 59 E CB 0.469 30.189 29.700 0.034 0.000 0.950 59 E HN 0.141 nan 8.360 nan 0.000 0.438 60 L N 2.895 124.104 121.223 -0.024 0.000 2.483 60 L HA -0.005 4.335 4.340 -0.000 0.000 0.276 60 L C 1.307 178.141 176.870 -0.061 0.000 1.213 60 L CA 0.475 55.279 54.840 -0.059 0.000 0.843 60 L CB 0.080 42.085 42.059 -0.091 0.000 1.107 60 L HN 0.704 nan 8.230 nan 0.000 0.487 61 L N 2.738 123.907 121.223 -0.090 0.000 2.642 61 L HA 0.287 4.627 4.340 -0.000 0.000 0.233 61 L C 0.436 177.254 176.870 -0.086 0.000 1.077 61 L CA -0.019 54.753 54.840 -0.112 0.000 0.879 61 L CB 0.201 42.152 42.059 -0.180 0.000 1.151 61 L HN 0.405 nan 8.230 nan 0.000 0.495 62 I N 0.907 121.432 120.570 -0.075 0.000 2.428 62 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 62 I C 0.353 176.460 176.117 -0.017 0.000 1.019 62 I CA -0.659 60.624 61.300 -0.029 0.000 1.351 62 I CB 0.650 38.646 38.000 -0.006 0.000 1.412 62 I HN 0.043 nan 8.210 nan 0.000 0.513 63 R N 5.196 125.707 120.500 0.019 0.000 2.570 63 R HA 0.042 4.382 4.340 -0.000 0.000 0.277 63 R C 0.999 177.332 176.300 0.056 0.000 1.039 63 R CA -0.201 55.915 56.100 0.027 0.000 1.065 63 R CB 0.401 30.719 30.300 0.031 0.000 0.964 63 R HN 0.521 nan 8.270 nan 0.000 0.428 64 K N 2.100 122.524 120.400 0.041 0.000 1.985 64 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 64 K C 1.884 178.542 176.600 0.097 0.000 1.047 64 K CA 1.070 57.395 56.287 0.063 0.000 0.932 64 K CB -0.472 32.048 32.500 0.034 0.000 0.716 64 K HN 0.317 nan 8.250 nan 0.000 0.439 65 L N 1.944 123.201 121.223 0.057 0.000 1.989 65 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 65 L C -1.057 175.834 176.870 0.036 0.000 1.071 65 L CA 1.978 56.841 54.840 0.038 0.000 0.749 65 L CB -1.555 40.517 42.059 0.021 0.000 0.890 65 L HN 0.078 nan 8.230 nan 0.000 0.431 66 P HA -0.218 nan 4.420 nan 0.000 0.215 66 P C 1.743 179.068 177.300 0.041 0.000 1.153 66 P CA 1.547 64.666 63.100 0.033 0.000 0.853 66 P CB -0.277 31.450 31.700 0.046 0.000 0.788 67 F N 0.583 120.511 119.950 -0.037 0.000 2.102 67 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 67 F C 2.522 178.275 175.800 -0.079 0.000 1.105 67 F CA 1.667 59.639 58.000 -0.046 0.000 1.239 67 F CB -0.757 38.222 39.000 -0.035 0.000 0.991 67 F HN -0.132 nan 8.300 nan 0.000 0.474 68 Q N 0.179 119.994 119.800 0.025 0.000 2.112 68 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 68 Q C 2.398 178.264 176.000 -0.223 0.000 0.987 68 Q CA 2.054 57.793 55.803 -0.107 0.000 0.858 68 Q CB -0.160 28.563 28.738 -0.025 0.000 0.905 68 Q HN 0.417 nan 8.270 nan 0.000 0.420 69 R N -0.272 120.135 120.500 -0.154 0.000 2.092 69 R HA -0.129 4.210 4.340 -0.000 0.000 0.231 69 R C 2.383 178.567 176.300 -0.194 0.000 1.119 69 R CA 1.048 57.061 56.100 -0.144 0.000 0.970 69 R CB -0.354 29.895 30.300 -0.085 0.000 0.864 69 R HN 0.269 nan 8.270 nan 0.000 0.440 70 L N 0.892 121.967 121.223 -0.248 0.000 2.012 70 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 70 L C 2.088 178.753 176.870 -0.343 0.000 1.073 70 L CA 1.612 56.281 54.840 -0.284 0.000 0.748 70 L CB -0.464 41.398 42.059 -0.329 0.000 0.891 70 L HN -0.103 nan 8.230 nan 0.000 0.431 71 V N 0.003 119.617 119.914 -0.501 0.000 2.255 71 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 71 V C 2.741 178.625 176.094 -0.349 0.000 1.051 71 V CA 2.319 64.336 62.300 -0.472 0.000 1.018 71 V CB -0.664 30.784 31.823 -0.625 0.000 0.641 71 V HN 0.467 nan 8.190 nan 0.000 0.445 72 R N -0.382 119.900 120.500 -0.362 0.000 2.091 72 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 72 R C 2.426 178.682 176.300 -0.073 0.000 1.136 72 R CA 1.859 57.848 56.100 -0.184 0.000 0.959 72 R CB -0.363 29.852 30.300 -0.141 0.000 0.856 72 R HN 0.677 nan 8.270 nan 0.000 0.437 73 E N 0.985 121.116 120.200 -0.115 0.000 2.051 73 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 73 E C 1.937 178.469 176.600 -0.114 0.000 0.991 73 E CA 1.200 57.541 56.400 -0.098 0.000 0.799 73 E CB -0.023 29.613 29.700 -0.108 0.000 0.748 73 E HN 0.289 nan 8.360 nan 0.000 0.449 74 I N 1.048 121.536 120.570 -0.136 0.000 2.226 74 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 74 I C 2.616 178.650 176.117 -0.138 0.000 1.100 74 I CA 1.033 62.227 61.300 -0.176 0.000 1.374 74 I CB -0.308 37.614 38.000 -0.130 0.000 1.057 74 I HN 0.183 nan 8.210 nan 0.000 0.413 75 A N 0.056 122.911 122.820 0.058 0.000 1.902 75 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 75 A C 2.331 180.008 177.584 0.155 0.000 1.181 75 A CA 1.892 54.079 52.037 0.250 0.000 0.623 75 A CB -0.759 18.520 19.000 0.465 0.000 0.818 75 A HN 0.514 nan 8.150 nan 0.000 0.443 76 Q N -0.421 119.425 119.800 0.076 0.000 2.096 76 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 76 Q C 1.148 177.141 176.000 -0.012 0.000 0.982 76 Q CA 1.832 57.661 55.803 0.042 0.000 0.850 76 Q CB -0.236 28.513 28.738 0.019 0.000 0.901 76 Q HN 0.593 nan 8.270 nan 0.000 0.422 77 D N -0.440 119.895 120.400 -0.109 0.000 2.221 77 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 77 D C 1.426 177.609 176.300 -0.196 0.000 0.982 77 D CA 1.044 54.927 54.000 -0.195 0.000 0.857 77 D CB -0.200 40.407 40.800 -0.320 0.000 0.934 77 D HN 0.360 nan 8.370 nan 0.000 0.475 78 F N -0.150 119.806 119.950 0.010 0.000 2.219 78 F HA 0.033 4.560 4.527 0.000 0.000 0.294 78 F C 1.079 176.880 175.800 0.002 0.000 1.086 78 F CA 0.052 58.056 58.000 0.006 0.000 1.330 78 F CB 0.453 39.458 39.000 0.009 0.000 1.047 78 F HN -0.245 nan 8.300 nan 0.000 0.495 79 K N 0.318 120.834 120.400 0.193 0.000 2.565 79 K HA 0.214 4.534 4.320 -0.000 0.000 0.251 79 K C -0.565 176.077 176.600 0.070 0.000 0.956 79 K CA -0.524 55.826 56.287 0.106 0.000 0.809 79 K CB 1.020 33.571 32.500 0.084 0.000 1.267 79 K HN 0.020 nan 8.250 nan 0.000 0.438 80 T N 0.907 115.487 114.554 0.043 0.000 2.860 80 T HA 0.235 4.585 4.350 -0.000 0.000 0.299 80 T C -0.244 174.472 174.700 0.027 0.000 1.045 80 T CA 0.258 62.377 62.100 0.032 0.000 1.071 80 T CB 0.350 69.230 68.868 0.020 0.000 0.985 80 T HN 0.732 nan 8.240 nan 0.000 0.537 81 D N -1.050 119.367 120.400 0.028 0.000 3.079 81 D HA -0.147 4.493 4.640 -0.000 0.000 0.214 81 D C -0.083 176.223 176.300 0.009 0.000 1.145 81 D CA 0.483 54.495 54.000 0.019 0.000 0.958 81 D CB -1.713 39.093 40.800 0.009 0.000 1.117 81 D HN 0.598 nan 8.370 nan 0.000 0.416 82 L N 0.389 121.618 121.223 0.011 0.000 2.453 82 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 82 L C 1.334 178.201 176.870 -0.004 0.000 1.182 82 L CA 0.385 55.199 54.840 -0.043 0.000 0.858 82 L CB 0.462 42.474 42.059 -0.079 0.000 1.120 82 L HN -0.162 nan 8.230 nan 0.000 0.474 83 R N 2.031 122.490 120.500 -0.068 0.000 2.782 83 R HA 0.681 5.021 4.340 -0.000 0.000 0.258 83 R C -1.389 174.838 176.300 -0.122 0.000 1.055 83 R CA -0.606 55.504 56.100 0.018 0.000 1.065 83 R CB 1.406 31.716 30.300 0.018 0.000 1.172 83 R HN 0.245 nan 8.270 nan 0.000 0.510 84 F N 0.340 120.300 119.950 0.016 0.000 2.547 84 F HA 0.286 4.813 4.527 -0.000 0.000 0.316 84 F C 0.016 175.829 175.800 0.022 0.000 1.121 84 F CA -0.755 57.258 58.000 0.021 0.000 0.911 84 F CB 2.148 41.164 39.000 0.026 0.000 1.179 84 F HN 0.223 nan 8.300 nan 0.000 0.443 85 Q N 1.058 120.961 119.800 0.170 0.000 2.364 85 Q HA 0.126 4.466 4.340 -0.000 0.000 0.267 85 Q C 1.130 177.224 176.000 0.157 0.000 0.999 85 Q CA 0.272 56.149 55.803 0.124 0.000 0.886 85 Q CB 1.165 29.950 28.738 0.078 0.000 1.243 85 Q HN 0.864 nan 8.270 nan 0.000 0.415 86 S N 0.101 115.867 115.700 0.110 0.000 2.423 86 S HA -0.161 4.309 4.470 -0.000 0.000 0.231 86 S C 1.760 176.415 174.600 0.091 0.000 1.014 86 S CA 1.224 59.483 58.200 0.097 0.000 0.965 86 S CB -0.163 63.077 63.200 0.067 0.000 0.785 86 S HN 0.672 nan 8.310 nan 0.000 0.495 87 S N 1.748 117.498 115.700 0.082 0.000 2.481 87 S HA 0.314 4.784 4.470 -0.000 0.000 0.231 87 S C 1.921 176.577 174.600 0.094 0.000 0.996 87 S CA 0.407 58.650 58.200 0.071 0.000 0.942 87 S CB -0.546 62.686 63.200 0.053 0.000 0.768 87 S HN 0.726 nan 8.310 nan 0.000 0.520 88 A N 1.611 124.513 122.820 0.137 0.000 1.929 88 A HA 0.157 4.477 4.320 -0.000 0.000 0.216 88 A C 2.302 180.011 177.584 0.209 0.000 1.176 88 A CA 1.321 53.471 52.037 0.188 0.000 0.628 88 A CB -0.891 18.268 19.000 0.265 0.000 0.816 88 A HN 0.427 nan 8.150 nan 0.000 0.444 89 V N -0.030 119.993 119.914 0.180 0.000 2.427 89 V HA -0.240 3.879 4.120 -0.000 0.000 0.248 89 V C 2.620 178.806 176.094 0.153 0.000 1.051 89 V CA 1.819 64.198 62.300 0.132 0.000 1.048 89 V CB -0.663 31.191 31.823 0.052 0.000 0.666 89 V HN 0.472 nan 8.190 nan 0.000 0.456 90 M N 0.059 119.714 119.600 0.092 0.000 2.175 90 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 90 M C 2.435 178.750 176.300 0.024 0.000 1.063 90 M CA 1.970 57.290 55.300 0.034 0.000 1.119 90 M CB -1.599 31.015 32.600 0.024 0.000 1.377 90 M HN 0.384 nan 8.290 nan 0.000 0.415 91 A N 0.506 123.361 122.820 0.059 0.000 1.908 91 A HA -0.147 4.172 4.320 -0.000 0.000 0.218 91 A C 2.342 179.968 177.584 0.069 0.000 1.181 91 A CA 1.458 53.529 52.037 0.056 0.000 0.627 91 A CB -0.994 18.047 19.000 0.069 0.000 0.818 91 A HN 0.466 nan 8.150 nan 0.000 0.445 92 L N -1.152 120.149 121.223 0.130 0.000 2.083 92 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 92 L C 2.882 179.844 176.870 0.153 0.000 1.083 92 L CA 1.803 56.764 54.840 0.201 0.000 0.752 92 L CB -0.452 41.794 42.059 0.311 0.000 0.899 92 L HN 0.551 nan 8.230 nan 0.000 0.433 93 Q N -0.281 119.475 119.800 -0.074 0.000 2.046 93 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 93 Q C 2.189 178.001 176.000 -0.313 0.000 0.975 93 Q CA 1.279 56.698 55.803 -0.640 0.000 0.836 93 Q CB 0.159 28.401 28.738 -0.825 0.000 0.896 93 Q HN 0.396 nan 8.270 nan 0.000 0.428 94 E N 0.134 120.247 120.200 -0.146 0.000 2.058 94 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 94 E C 1.868 178.452 176.600 -0.027 0.000 0.997 94 E CA 1.199 57.555 56.400 -0.073 0.000 0.801 94 E CB -0.242 29.439 29.700 -0.033 0.000 0.746 94 E HN 0.450 nan 8.360 nan 0.000 0.450 95 A N 1.038 123.860 122.820 0.004 0.000 1.902 95 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 95 A C 2.502 180.133 177.584 0.078 0.000 1.181 95 A CA 1.767 53.831 52.037 0.045 0.000 0.623 95 A CB -0.443 18.588 19.000 0.051 0.000 0.818 95 A HN 0.161 nan 8.150 nan 0.000 0.443 96 S N -0.294 115.446 115.700 0.067 0.000 2.368 96 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 96 S C 1.849 176.524 174.600 0.125 0.000 1.029 96 S CA 1.362 59.641 58.200 0.131 0.000 0.988 96 S CB -0.268 63.052 63.200 0.199 0.000 0.838 96 S HN 0.684 nan 8.310 nan 0.000 0.462 97 E N 1.323 121.530 120.200 0.011 0.000 2.072 97 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 97 E C 2.363 178.985 176.600 0.038 0.000 0.985 97 E CA 0.971 57.376 56.400 0.007 0.000 0.801 97 E CB -0.230 29.430 29.700 -0.066 0.000 0.750 97 E HN 0.497 nan 8.360 nan 0.000 0.452 98 A N 0.939 123.784 122.820 0.043 0.000 1.930 98 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 98 A C 2.017 179.636 177.584 0.059 0.000 1.175 98 A CA 1.167 53.231 52.037 0.045 0.000 0.627 98 A CB -0.688 18.338 19.000 0.043 0.000 0.815 98 A HN 0.385 nan 8.150 nan 0.000 0.443 99 Y N 0.532 120.825 120.300 -0.011 0.000 2.145 99 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 99 Y C 1.917 177.784 175.900 -0.055 0.000 1.145 99 Y CA 1.961 60.046 58.100 -0.024 0.000 1.148 99 Y CB -0.294 38.156 38.460 -0.016 0.000 0.981 99 Y HN 0.207 nan 8.280 nan 0.000 0.507 100 L N -1.210 119.956 121.223 -0.096 0.000 2.056 100 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 100 L C 2.380 179.149 176.870 -0.168 0.000 1.078 100 L CA 0.979 55.672 54.840 -0.244 0.000 0.749 100 L CB -0.733 41.328 42.059 0.004 0.000 0.901 100 L HN 0.134 nan 8.230 nan 0.000 0.433 101 V N 0.390 120.318 119.914 0.024 0.000 2.255 101 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 101 V C 2.766 178.874 176.094 0.023 0.000 1.051 101 V CA 2.058 64.423 62.300 0.108 0.000 1.018 101 V CB -0.958 30.903 31.823 0.063 0.000 0.641 101 V HN 0.506 nan 8.190 nan 0.000 0.445 102 A N -0.614 122.161 122.820 -0.074 0.000 2.019 102 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 102 A C 2.132 179.608 177.584 -0.180 0.000 1.164 102 A CA 2.024 54.001 52.037 -0.100 0.000 0.644 102 A CB -0.497 18.448 19.000 -0.091 0.000 0.805 102 A HN 0.478 nan 8.150 nan 0.000 0.449 103 L N -1.479 119.529 121.223 -0.360 0.000 2.072 103 L HA 0.055 4.395 4.340 -0.000 0.000 0.205 103 L C 2.153 178.847 176.870 -0.294 0.000 1.079 103 L CA 1.678 56.259 54.840 -0.432 0.000 0.752 103 L CB -0.725 40.891 42.059 -0.739 0.000 0.906 103 L HN 0.394 nan 8.230 nan 0.000 0.436 104 F N 0.410 120.282 119.950 -0.129 0.000 2.154 104 F HA -0.262 4.265 4.527 -0.000 0.000 0.301 104 F C 2.353 178.119 175.800 -0.057 0.000 1.087 104 F CA 1.574 59.528 58.000 -0.076 0.000 1.274 104 F CB -0.339 38.623 39.000 -0.063 0.000 1.009 104 F HN 0.221 nan 8.300 nan 0.000 0.485 105 E N 0.237 120.502 120.200 0.109 0.000 2.031 105 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 105 E C 1.768 178.383 176.600 0.024 0.000 0.994 105 E CA 1.512 57.943 56.400 0.053 0.000 0.800 105 E CB -0.272 29.442 29.700 0.022 0.000 0.752 105 E HN 0.353 nan 8.360 nan 0.000 0.447 106 D N 0.231 120.622 120.400 -0.015 0.000 2.123 106 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 106 D C 2.036 178.330 176.300 -0.009 0.000 0.992 106 D CA 1.409 55.393 54.000 -0.027 0.000 0.833 106 D CB -0.591 40.172 40.800 -0.060 0.000 0.954 106 D HN 0.105 nan 8.370 nan 0.000 0.455 107 T N 0.819 115.374 114.554 0.003 0.000 2.684 107 T HA -0.186 4.163 4.350 -0.000 0.000 0.267 107 T C 1.742 176.481 174.700 0.064 0.000 1.036 107 T CA 1.400 63.523 62.100 0.039 0.000 1.148 107 T CB -0.340 68.578 68.868 0.084 0.000 0.863 107 T HN 0.064 nan 8.240 nan 0.000 0.436 108 N N 0.794 119.541 118.700 0.078 0.000 2.104 108 N HA -0.061 4.679 4.740 -0.000 0.000 0.190 108 N C 1.633 177.172 175.510 0.049 0.000 1.024 108 N CA 0.799 53.886 53.050 0.063 0.000 0.853 108 N CB -0.550 37.972 38.487 0.058 0.000 1.008 108 N HN 0.103 nan 8.380 nan 0.000 0.424 109 L N 0.285 121.530 121.223 0.037 0.000 2.083 109 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 109 L C 2.354 179.252 176.870 0.048 0.000 1.083 109 L CA 1.003 55.863 54.840 0.033 0.000 0.752 109 L CB -1.175 40.888 42.059 0.008 0.000 0.899 109 L HN 0.300 nan 8.230 nan 0.000 0.433 110 C N -1.494 117.828 119.300 0.037 0.000 2.440 110 C HA -0.071 4.389 4.460 -0.000 0.000 0.278 110 C C 2.936 177.982 174.990 0.093 0.000 1.295 110 C CA 0.474 59.524 59.018 0.053 0.000 1.738 110 C CB -1.147 26.608 27.740 0.024 0.000 1.987 110 C HN 0.619 nan 8.230 nan 0.000 0.492 111 A N 0.694 123.557 122.820 0.071 0.000 1.858 111 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 111 A C 1.996 179.620 177.584 0.066 0.000 1.190 111 A CA 1.664 53.739 52.037 0.063 0.000 0.617 111 A CB -0.642 18.388 19.000 0.050 0.000 0.827 111 A HN 0.578 nan 8.150 nan 0.000 0.443 112 I N -1.321 119.291 120.570 0.069 0.000 2.286 112 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 112 I C 2.478 178.643 176.117 0.081 0.000 1.115 112 I CA 1.797 63.133 61.300 0.061 0.000 1.392 112 I CB -0.482 37.552 38.000 0.056 0.000 1.065 112 I HN 0.527 nan 8.210 nan 0.000 0.418 113 H N 1.225 120.300 119.070 0.009 0.000 2.387 113 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 113 H C 1.983 177.315 175.328 0.007 0.000 1.099 113 H CA 1.650 57.702 56.048 0.007 0.000 1.315 113 H CB 0.075 29.842 29.762 0.007 0.000 1.380 113 H HN 0.318 nan 8.280 nan 0.000 0.513 114 A N -0.098 122.741 122.820 0.031 0.000 2.278 114 A HA 0.129 4.449 4.320 -0.000 0.000 0.212 114 A C 0.700 178.265 177.584 -0.032 0.000 1.213 114 A CA 0.450 52.475 52.037 -0.021 0.000 0.840 114 A CB -0.265 18.755 19.000 0.033 0.000 0.866 114 A HN 0.549 nan 8.150 nan 0.000 0.489 115 K N -1.144 119.238 120.400 -0.031 0.000 3.192 115 K HA -0.179 4.141 4.320 -0.000 0.000 0.278 115 K C -0.155 176.442 176.600 -0.004 0.000 1.164 115 K CA 0.981 57.255 56.287 -0.021 0.000 0.816 115 K CB -1.298 31.181 32.500 -0.035 0.000 1.256 115 K HN 0.669 nan 8.250 nan 0.000 0.497 116 R N -0.386 120.119 120.500 0.009 0.000 2.856 116 R HA 0.441 4.781 4.340 -0.000 0.000 0.258 116 R C 1.290 177.599 176.300 0.016 0.000 1.066 116 R CA -0.190 55.917 56.100 0.012 0.000 1.045 116 R CB 1.220 31.530 30.300 0.017 0.000 1.178 116 R HN 0.061 nan 8.270 nan 0.000 0.499 117 V N -3.264 116.657 119.914 0.013 0.000 3.605 117 V HA 0.221 4.341 4.120 -0.000 0.000 0.284 117 V C 0.144 176.245 176.094 0.012 0.000 1.386 117 V CA 0.150 62.457 62.300 0.012 0.000 1.053 117 V CB 0.941 32.768 31.823 0.007 0.000 0.857 117 V HN 0.575 nan 8.190 nan 0.000 0.436 118 T N 4.614 119.177 114.554 0.014 0.000 2.749 118 T HA 0.674 5.024 4.350 -0.000 0.000 0.287 118 T C -0.011 174.705 174.700 0.026 0.000 0.970 118 T CA -0.128 61.981 62.100 0.014 0.000 0.980 118 T CB 1.519 70.395 68.868 0.012 0.000 0.924 118 T HN 0.543 nan 8.240 nan 0.000 0.456 119 I N 1.287 121.876 120.570 0.031 0.000 2.529 119 I HA 0.598 4.767 4.170 -0.000 0.000 0.284 119 I C -0.281 175.869 176.117 0.055 0.000 1.082 119 I CA -0.445 60.888 61.300 0.055 0.000 1.406 119 I CB 0.434 38.489 38.000 0.090 0.000 1.405 119 I HN 0.476 nan 8.210 nan 0.000 0.548 120 M N 5.350 124.984 119.600 0.056 0.000 2.619 120 M HA 0.408 4.888 4.480 -0.000 0.000 0.297 120 M C -1.929 174.402 176.300 0.052 0.000 1.229 120 M CA -1.492 53.837 55.300 0.049 0.000 0.860 120 M CB 2.166 34.788 32.600 0.036 0.000 1.741 120 M HN 0.272 nan 8.290 nan 0.000 0.462 121 P HA -0.253 nan 4.420 nan 0.000 0.218 121 P C 0.710 178.028 177.300 0.030 0.000 1.154 121 P CA 1.684 64.807 63.100 0.039 0.000 0.872 121 P CB -0.128 31.592 31.700 0.033 0.000 0.790 122 K N -1.130 119.287 120.400 0.029 0.000 2.283 122 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 122 K C 1.239 177.855 176.600 0.026 0.000 1.048 122 K CA 1.499 57.801 56.287 0.026 0.000 0.948 122 K CB -0.616 31.899 32.500 0.026 0.000 0.742 122 K HN 0.096 nan 8.250 nan 0.000 0.458 123 D N 1.607 122.027 120.400 0.032 0.000 2.123 123 D HA -0.052 4.588 4.640 -0.000 0.000 0.200 123 D C 2.085 178.393 176.300 0.014 0.000 0.976 123 D CA 0.997 55.016 54.000 0.031 0.000 0.831 123 D CB -0.086 40.742 40.800 0.047 0.000 0.974 123 D HN 0.276 nan 8.370 nan 0.000 0.469 124 I N 0.990 121.567 120.570 0.011 0.000 2.179 124 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 124 I C 2.435 178.542 176.117 -0.017 0.000 1.088 124 I CA 1.181 62.469 61.300 -0.021 0.000 1.357 124 I CB -0.274 37.711 38.000 -0.024 0.000 1.051 124 I HN -0.045 nan 8.210 nan 0.000 0.409 125 Q N 0.251 120.051 119.800 -0.000 0.000 2.084 125 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 125 Q C 2.242 178.243 176.000 0.001 0.000 0.978 125 Q CA 1.475 57.280 55.803 0.003 0.000 0.844 125 Q CB -0.229 28.516 28.738 0.010 0.000 0.898 125 Q HN 0.380 nan 8.270 nan 0.000 0.426 126 L N 0.452 121.677 121.223 0.002 0.000 2.056 126 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 126 L C 2.142 179.003 176.870 -0.015 0.000 1.078 126 L CA 1.946 56.785 54.840 -0.003 0.000 0.749 126 L CB -0.756 41.305 42.059 0.003 0.000 0.901 126 L HN 0.140 nan 8.230 nan 0.000 0.433 127 A N -0.211 122.596 122.820 -0.022 0.000 1.883 127 A HA -0.234 4.085 4.320 -0.000 0.000 0.217 127 A C 2.415 179.982 177.584 -0.029 0.000 1.186 127 A CA 1.970 53.986 52.037 -0.035 0.000 0.624 127 A CB -0.589 18.379 19.000 -0.053 0.000 0.822 127 A HN 0.518 nan 8.150 nan 0.000 0.444 128 R N -1.205 119.283 120.500 -0.021 0.000 2.115 128 R HA -0.087 4.253 4.340 -0.000 0.000 0.230 128 R C 2.473 178.777 176.300 0.006 0.000 1.111 128 R CA 1.370 57.471 56.100 0.001 0.000 0.976 128 R CB -0.268 30.039 30.300 0.013 0.000 0.870 128 R HN 0.593 nan 8.270 nan 0.000 0.445 129 R N 1.255 121.756 120.500 0.001 0.000 2.073 129 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 129 R C 2.071 178.369 176.300 -0.002 0.000 1.134 129 R CA 1.453 57.553 56.100 0.001 0.000 0.952 129 R CB -0.214 30.086 30.300 0.001 0.000 0.850 129 R HN 0.136 nan 8.270 nan 0.000 0.433 130 I N 0.176 120.740 120.570 -0.010 0.000 2.315 130 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 130 I C 2.243 178.354 176.117 -0.009 0.000 1.117 130 I CA 1.073 62.364 61.300 -0.014 0.000 1.404 130 I CB -0.212 37.772 38.000 -0.027 0.000 1.071 130 I HN 0.144 nan 8.210 nan 0.000 0.419 131 R N 0.918 121.415 120.500 -0.006 0.000 2.249 131 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 131 R C 1.512 177.820 176.300 0.013 0.000 1.121 131 R CA 0.904 57.006 56.100 0.005 0.000 0.997 131 R CB -0.303 30.005 30.300 0.013 0.000 0.867 131 R HN 0.558 nan 8.270 nan 0.000 0.465 132 G N 0.295 109.101 108.800 0.010 0.000 2.143 132 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.249 132 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.249 132 G C 0.487 175.396 174.900 0.016 0.000 0.981 132 G CA 0.445 45.552 45.100 0.011 0.000 0.665 132 G HN 0.451 nan 8.290 nan 0.000 0.528 133 E N -1.077 119.138 120.200 0.024 0.000 2.299 133 E HA 0.093 4.443 4.350 -0.000 0.000 0.193 133 E C 2.647 179.260 176.600 0.022 0.000 0.998 133 E CA 0.358 56.776 56.400 0.030 0.000 0.851 133 E CB 0.067 29.802 29.700 0.057 0.000 0.795 133 E HN 0.279 nan 8.360 nan 0.000 0.492 134 R N -0.393 120.118 120.500 0.017 0.000 2.098 134 R HA 0.391 4.730 4.340 -0.000 0.000 0.203 134 R C 0.288 176.594 176.300 0.009 0.000 1.166 134 R CA 0.908 57.016 56.100 0.013 0.000 1.090 134 R CB 0.543 30.851 30.300 0.012 0.000 0.992 134 R HN 0.065 nan 8.270 nan 0.000 0.477 135 A N 0.000 122.824 122.820 0.007 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.040 52.037 0.006 0.000 0.836 135 A CB 0.000 19.003 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486