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 3c1q_1_A DATA FIRST_RESID 57 DATA SEQUENCE FAFKRGISTP DLALITRQLA TLVQSGXPLE ECLRAVAEQS EKPRIRTXLV DATA SEQUENCE AVRAKVTEGY TLSDSLGDYP HVFDELFRSX VAAGEKSGHL DSVLERLADY DATA SEQUENCE AENRQKXRSK LQQAS 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 57 F HA 0.000 nan 4.527 nan 0.000 0.279 57 F C 0.000 175.817 175.800 0.029 0.000 0.967 57 F CA 0.000 58.009 58.000 0.015 0.000 1.383 57 F CB 0.000 39.005 39.000 0.007 0.000 1.145 58 A N 2.093 125.058 122.820 0.241 0.000 2.380 58 A HA 0.948 5.268 4.320 -0.000 0.000 0.315 58 A C -2.158 175.558 177.584 0.220 0.000 1.101 58 A CA -0.772 51.360 52.037 0.158 0.000 0.771 58 A CB 1.964 21.006 19.000 0.070 0.000 1.287 58 A HN 0.842 nan 8.150 nan 0.000 0.436 59 F N 0.800 120.737 119.950 -0.022 0.000 2.651 59 F HA 0.557 5.084 4.527 -0.001 0.000 0.329 59 F C -0.966 174.781 175.800 -0.088 0.000 1.186 59 F CA -0.385 57.587 58.000 -0.047 0.000 1.046 59 F CB 1.576 40.561 39.000 -0.026 0.000 1.296 59 F HN 0.578 nan 8.300 nan 0.000 0.497 60 K N 5.420 125.300 120.400 -0.867 0.000 2.426 60 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 60 K C -0.778 175.291 176.600 -0.885 0.000 0.941 60 K CA -1.152 54.647 56.287 -0.814 0.000 0.808 60 K CB 3.124 35.108 32.500 -0.862 0.000 1.265 60 K HN 0.586 nan 8.250 nan 0.000 0.432 61 R N 0.091 120.273 120.500 -0.531 0.000 2.691 61 R HA 0.412 4.752 4.340 -0.000 0.000 0.259 61 R C 0.587 176.866 176.300 -0.036 0.000 1.048 61 R CA -0.683 55.250 56.100 -0.278 0.000 1.086 61 R CB 1.181 31.375 30.300 -0.176 0.000 1.166 61 R HN 0.812 nan 8.270 nan 0.000 0.526 62 G N 0.670 109.436 108.800 -0.056 0.000 2.546 62 G HA2 0.368 4.327 3.960 -0.000 0.000 0.239 62 G HA3 0.368 4.327 3.960 -0.000 0.000 0.239 62 G C 0.118 174.940 174.900 -0.130 0.000 1.476 62 G CA -0.609 44.422 45.100 -0.116 0.000 1.064 62 G HN 0.602 nan 8.290 nan 0.000 0.561 63 I N -2.234 118.220 120.570 -0.193 0.000 3.023 63 I HA 0.652 4.822 4.170 -0.000 0.000 0.312 63 I C 0.449 176.493 176.117 -0.123 0.000 1.056 63 I CA -0.911 60.294 61.300 -0.158 0.000 1.033 63 I CB 2.102 39.978 38.000 -0.207 0.000 1.233 63 I HN 0.541 nan 8.210 nan 0.000 0.462 64 S N 1.041 116.687 115.700 -0.089 0.000 2.584 64 S HA 0.052 4.522 4.470 -0.000 0.000 0.270 64 S C 1.293 175.850 174.600 -0.072 0.000 1.346 64 S CA 0.144 58.304 58.200 -0.067 0.000 1.018 64 S CB 0.962 64.133 63.200 -0.048 0.000 0.899 64 S HN 0.923 nan 8.310 nan 0.000 0.542 65 T N -1.277 113.241 114.554 -0.061 0.000 2.746 65 T HA 0.005 4.355 4.350 -0.000 0.000 0.267 65 T C -1.078 173.588 174.700 -0.055 0.000 1.039 65 T CA 1.139 63.200 62.100 -0.065 0.000 1.142 65 T CB -1.942 66.887 68.868 -0.066 0.000 0.866 65 T HN 0.551 nan 8.240 nan 0.000 0.444 66 P HA 0.044 nan 4.420 nan 0.000 0.217 66 P C 0.985 178.268 177.300 -0.029 0.000 1.151 66 P CA 1.076 64.156 63.100 -0.032 0.000 0.828 66 P CB -0.165 31.520 31.700 -0.027 0.000 0.788 67 D N -0.832 119.544 120.400 -0.040 0.000 2.117 67 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 67 D C 1.826 178.104 176.300 -0.036 0.000 0.987 67 D CA 0.870 54.846 54.000 -0.042 0.000 0.829 67 D CB -0.869 39.894 40.800 -0.061 0.000 0.961 67 D HN 0.034 nan 8.370 nan 0.000 0.460 68 L N 0.699 121.890 121.223 -0.053 0.000 2.056 68 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 68 L C 2.084 178.984 176.870 0.050 0.000 1.078 68 L CA 1.574 56.401 54.840 -0.022 0.000 0.749 68 L CB -0.733 41.289 42.059 -0.062 0.000 0.901 68 L HN -0.019 nan 8.230 nan 0.000 0.433 69 A N -0.665 122.166 122.820 0.019 0.000 1.908 69 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 69 A C 2.233 179.842 177.584 0.043 0.000 1.181 69 A CA 2.062 54.117 52.037 0.030 0.000 0.627 69 A CB -1.010 17.986 19.000 -0.006 0.000 0.818 69 A HN 0.476 nan 8.150 nan 0.000 0.445 70 L N 0.693 121.932 121.223 0.026 0.000 2.005 70 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 70 L C 2.379 179.276 176.870 0.045 0.000 1.072 70 L CA 2.309 57.165 54.840 0.026 0.000 0.744 70 L CB -0.591 41.474 42.059 0.011 0.000 0.895 70 L HN 0.591 nan 8.230 nan 0.000 0.433 71 I N -3.837 116.766 120.570 0.054 0.000 2.394 71 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 71 I C 1.965 178.151 176.117 0.114 0.000 1.136 71 I CA 1.726 63.070 61.300 0.074 0.000 1.425 71 I CB -1.206 36.840 38.000 0.078 0.000 1.079 71 I HN 0.161 nan 8.210 nan 0.000 0.425 72 T N 0.889 115.540 114.554 0.161 0.000 2.777 72 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 72 T C 1.941 176.715 174.700 0.123 0.000 1.040 72 T CA 1.760 63.984 62.100 0.207 0.000 1.141 72 T CB -0.301 68.757 68.868 0.316 0.000 0.868 72 T HN 0.311 nan 8.240 nan 0.000 0.444 73 R N 1.548 122.102 120.500 0.091 0.000 2.073 73 R HA -0.021 4.319 4.340 -0.000 0.000 0.234 73 R C 2.345 178.673 176.300 0.048 0.000 1.134 73 R CA 1.650 57.785 56.100 0.059 0.000 0.952 73 R CB -0.623 29.703 30.300 0.043 0.000 0.850 73 R HN 0.459 nan 8.270 nan 0.000 0.433 74 Q N -0.401 119.427 119.800 0.047 0.000 2.050 74 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 74 Q C 1.995 178.017 176.000 0.036 0.000 0.980 74 Q CA 1.612 57.437 55.803 0.035 0.000 0.840 74 Q CB -0.279 28.478 28.738 0.031 0.000 0.898 74 Q HN 0.256 nan 8.270 nan 0.000 0.424 75 L N 0.615 121.867 121.223 0.049 0.000 2.046 75 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 75 L C 2.145 179.036 176.870 0.035 0.000 1.077 75 L CA 1.989 56.854 54.840 0.042 0.000 0.747 75 L CB -0.780 41.313 42.059 0.057 0.000 0.896 75 L HN 0.130 nan 8.230 nan 0.000 0.432 76 A N -1.610 121.235 122.820 0.041 0.000 1.902 76 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 76 A C 2.266 179.863 177.584 0.022 0.000 1.181 76 A CA 2.334 54.388 52.037 0.029 0.000 0.623 76 A CB -1.201 17.818 19.000 0.031 0.000 0.818 76 A HN 0.503 nan 8.150 nan 0.000 0.443 77 T N 0.387 114.955 114.554 0.023 0.000 2.746 77 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 77 T C 1.824 176.532 174.700 0.014 0.000 1.039 77 T CA 1.509 63.620 62.100 0.018 0.000 1.142 77 T CB -0.355 68.524 68.868 0.018 0.000 0.866 77 T HN 0.362 nan 8.240 nan 0.000 0.444 78 L N 0.534 121.767 121.223 0.015 0.000 2.027 78 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 78 L C 2.686 179.562 176.870 0.009 0.000 1.074 78 L CA 0.773 55.620 54.840 0.011 0.000 0.745 78 L CB -0.641 41.425 42.059 0.012 0.000 0.898 78 L HN 0.117 nan 8.230 nan 0.000 0.433 79 V N -0.406 119.514 119.914 0.010 0.000 2.343 79 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 79 V C 2.420 178.517 176.094 0.005 0.000 1.051 79 V CA 1.744 64.047 62.300 0.006 0.000 1.036 79 V CB -0.534 31.293 31.823 0.006 0.000 0.654 79 V HN 0.498 nan 8.190 nan 0.000 0.451 80 Q N 0.117 119.922 119.800 0.008 0.000 2.224 80 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 80 Q C 2.344 178.347 176.000 0.005 0.000 0.970 80 Q CA 1.599 57.406 55.803 0.007 0.000 0.865 80 Q CB -0.217 28.527 28.738 0.010 0.000 0.922 80 Q HN 0.804 nan 8.270 nan 0.000 0.445 81 S N -0.760 114.943 115.700 0.005 0.000 2.515 81 S HA 0.145 4.615 4.470 -0.000 0.000 0.231 81 S C 0.963 175.564 174.600 0.002 0.000 0.987 81 S CA 0.320 58.522 58.200 0.004 0.000 0.936 81 S CB -0.065 63.138 63.200 0.005 0.000 0.766 81 S HN 0.493 nan 8.310 nan 0.000 0.528 85 L N 2.251 123.473 121.223 -0.001 0.000 2.021 85 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 85 L C 1.953 178.825 176.870 0.004 0.000 1.074 85 L CA 2.870 57.711 54.840 0.001 0.000 0.760 85 L CB -0.576 41.484 42.059 0.001 0.000 0.889 85 L HN 0.691 nan 8.230 nan 0.000 0.433 86 E N -0.695 119.507 120.200 0.004 0.000 2.110 86 E HA -0.277 4.072 4.350 -0.000 0.000 0.193 86 E C 2.035 178.639 176.600 0.007 0.000 0.988 86 E CA 1.712 58.116 56.400 0.007 0.000 0.804 86 E CB -0.784 28.921 29.700 0.008 0.000 0.745 86 E HN 0.727 nan 8.360 nan 0.000 0.458 87 E N 0.036 120.239 120.200 0.004 0.000 2.107 87 E HA -0.122 4.227 4.350 -0.000 0.000 0.191 87 E C 1.515 178.118 176.600 0.005 0.000 0.982 87 E CA 1.274 57.677 56.400 0.005 0.000 0.809 87 E CB -0.152 29.550 29.700 0.003 0.000 0.756 87 E HN 0.400 nan 8.360 nan 0.000 0.459 88 C N 0.510 119.813 119.300 0.005 0.000 2.413 88 C HA -0.124 4.336 4.460 -0.000 0.000 0.277 88 C C 2.584 177.579 174.990 0.008 0.000 1.228 88 C CA 0.557 59.580 59.018 0.007 0.000 1.731 88 C CB -1.060 26.684 27.740 0.007 0.000 2.042 88 C HN 0.473 nan 8.230 nan 0.000 0.468 89 L N 0.501 121.727 121.223 0.006 0.000 2.042 89 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 89 L C 2.851 179.724 176.870 0.006 0.000 1.076 89 L CA 1.666 56.509 54.840 0.005 0.000 0.749 89 L CB -0.724 41.336 42.059 0.003 0.000 0.893 89 L HN 0.373 nan 8.230 nan 0.000 0.432 90 R N 0.345 120.849 120.500 0.007 0.000 2.083 90 R HA -0.211 4.128 4.340 -0.000 0.000 0.237 90 R C 2.310 178.614 176.300 0.006 0.000 1.137 90 R CA 1.623 57.727 56.100 0.007 0.000 0.951 90 R CB -0.268 30.037 30.300 0.007 0.000 0.851 90 R HN 0.349 nan 8.270 nan 0.000 0.434 91 A N 0.225 123.049 122.820 0.007 0.000 1.898 91 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 91 A C 2.277 179.865 177.584 0.007 0.000 1.181 91 A CA 1.548 53.589 52.037 0.007 0.000 0.620 91 A CB -0.501 18.503 19.000 0.007 0.000 0.819 91 A HN 0.233 nan 8.150 nan 0.000 0.442 92 V N 0.018 119.938 119.914 0.009 0.000 2.343 92 V HA -0.258 3.861 4.120 -0.000 0.000 0.247 92 V C 3.041 179.139 176.094 0.006 0.000 1.051 92 V CA 1.952 64.258 62.300 0.011 0.000 1.036 92 V CB -1.388 30.446 31.823 0.018 0.000 0.654 92 V HN 0.612 nan 8.190 nan 0.000 0.451 93 A N -0.195 122.627 122.820 0.003 0.000 1.858 93 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 93 A C 2.179 179.763 177.584 -0.001 0.000 1.190 93 A CA 1.962 53.998 52.037 -0.002 0.000 0.617 93 A CB -0.534 18.465 19.000 -0.002 0.000 0.827 93 A HN 0.612 nan 8.150 nan 0.000 0.443 94 E N -0.503 119.698 120.200 0.002 0.000 2.268 94 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 94 E C 1.724 178.325 176.600 0.002 0.000 0.995 94 E CA 0.949 57.351 56.400 0.002 0.000 0.836 94 E CB -0.082 29.620 29.700 0.004 0.000 0.763 94 E HN 0.734 nan 8.360 nan 0.000 0.491 95 Q N 0.109 119.910 119.800 0.002 0.000 2.319 95 Q HA 0.112 4.452 4.340 -0.000 0.000 0.202 95 Q C 0.291 176.291 176.000 0.001 0.000 0.896 95 Q CA -0.197 55.608 55.803 0.002 0.000 0.942 95 Q CB 0.874 29.614 28.738 0.005 0.000 1.083 95 Q HN -0.096 nan 8.270 nan 0.000 0.510 96 S N 0.668 116.367 115.700 -0.001 0.000 2.545 96 S HA 0.061 4.530 4.470 -0.000 0.000 0.275 96 S C 0.680 175.277 174.600 -0.006 0.000 1.299 96 S CA -0.324 57.873 58.200 -0.005 0.000 1.048 96 S CB 0.784 63.978 63.200 -0.009 0.000 0.938 96 S HN 0.222 nan 8.310 nan 0.000 0.496 97 E N 2.185 122.381 120.200 -0.007 0.000 2.489 97 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 97 E C -0.244 176.350 176.600 -0.010 0.000 1.057 97 E CA 0.360 56.756 56.400 -0.007 0.000 0.866 97 E CB 0.287 29.983 29.700 -0.007 0.000 0.916 97 E HN 0.306 nan 8.360 nan 0.000 0.500 98 K N 1.054 121.445 120.400 -0.015 0.000 2.404 98 K HA 0.196 4.516 4.320 -0.000 0.000 0.257 98 K C -2.150 174.438 176.600 -0.020 0.000 1.026 98 K CA -2.184 54.091 56.287 -0.019 0.000 0.951 98 K CB 1.421 33.904 32.500 -0.028 0.000 1.203 98 K HN -0.184 nan 8.250 nan 0.000 0.446 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 1.308 178.598 177.300 -0.017 0.000 1.154 99 P CA 1.295 64.388 63.100 -0.012 0.000 0.865 99 P CB 0.305 32.001 31.700 -0.006 0.000 0.789 100 R N -0.403 120.084 120.500 -0.022 0.000 2.096 100 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 100 R C 2.024 178.287 176.300 -0.061 0.000 1.127 100 R CA 1.370 57.452 56.100 -0.029 0.000 0.968 100 R CB -0.554 29.730 30.300 -0.027 0.000 0.861 100 R HN 0.069 nan 8.270 nan 0.000 0.440 101 I N 0.769 121.300 120.570 -0.065 0.000 2.252 101 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 101 I C 2.537 178.613 176.117 -0.069 0.000 1.102 101 I CA 1.197 62.447 61.300 -0.084 0.000 1.385 101 I CB -1.106 36.856 38.000 -0.062 0.000 1.064 101 I HN 0.292 nan 8.210 nan 0.000 0.414 102 R N 0.580 121.055 120.500 -0.042 0.000 2.080 102 R HA -0.122 4.217 4.340 -0.000 0.000 0.236 102 R C 1.175 177.458 176.300 -0.029 0.000 1.137 102 R CA 1.414 57.497 56.100 -0.028 0.000 0.943 102 R CB -0.265 30.027 30.300 -0.014 0.000 0.846 102 R HN 0.267 nan 8.270 nan 0.000 0.431 106 V N 1.142 121.054 119.914 -0.003 0.000 2.343 106 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 106 V C 2.671 178.795 176.094 0.051 0.000 1.051 106 V CA 2.466 64.779 62.300 0.022 0.000 1.036 106 V CB -0.603 31.234 31.823 0.023 0.000 0.654 106 V HN 0.493 nan 8.190 nan 0.000 0.451 107 A N -0.333 122.535 122.820 0.080 0.000 1.898 107 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 107 A C 2.386 180.065 177.584 0.158 0.000 1.181 107 A CA 1.866 53.995 52.037 0.153 0.000 0.620 107 A CB -0.647 18.534 19.000 0.301 0.000 0.819 107 A HN 0.321 nan 8.150 nan 0.000 0.442 108 V N 0.268 120.261 119.914 0.131 0.000 2.287 108 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 108 V C 2.669 178.800 176.094 0.063 0.000 1.053 108 V CA 2.385 64.740 62.300 0.091 0.000 1.027 108 V CB -0.832 30.998 31.823 0.011 0.000 0.646 108 V HN 0.677 nan 8.190 nan 0.000 0.447 109 R N 0.193 120.720 120.500 0.045 0.000 2.081 109 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 109 R C 2.311 178.645 176.300 0.056 0.000 1.131 109 R CA 1.669 57.793 56.100 0.040 0.000 0.960 109 R CB -0.463 29.852 30.300 0.026 0.000 0.856 109 R HN 0.490 nan 8.270 nan 0.000 0.436 110 A N 1.392 124.253 122.820 0.067 0.000 1.908 110 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 110 A C 1.957 179.602 177.584 0.102 0.000 1.181 110 A CA 1.479 53.560 52.037 0.074 0.000 0.627 110 A CB -0.326 18.719 19.000 0.075 0.000 0.818 110 A HN 0.199 nan 8.150 nan 0.000 0.445 111 K N -0.389 120.086 120.400 0.125 0.000 2.057 111 K HA -0.015 4.304 4.320 -0.000 0.000 0.206 111 K C 2.010 178.748 176.600 0.231 0.000 1.050 111 K CA 1.194 57.607 56.287 0.210 0.000 0.935 111 K CB -0.828 31.760 32.500 0.148 0.000 0.715 111 K HN 0.352 nan 8.250 nan 0.000 0.439 112 V N 1.894 121.887 119.914 0.131 0.000 2.332 112 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 112 V C 2.516 178.636 176.094 0.044 0.000 1.055 112 V CA 2.422 64.773 62.300 0.085 0.000 1.038 112 V CB -1.070 30.782 31.823 0.050 0.000 0.651 112 V HN 0.521 nan 8.190 nan 0.000 0.450 113 T N -2.477 112.102 114.554 0.042 0.000 3.035 113 T HA -0.098 4.251 4.350 -0.000 0.000 0.268 113 T C 1.446 176.142 174.700 -0.008 0.000 1.109 113 T CA 0.907 63.015 62.100 0.014 0.000 1.119 113 T CB -0.229 68.650 68.868 0.019 0.000 0.900 113 T HN 0.465 nan 8.240 nan 0.000 0.503 114 E N 1.083 121.286 120.200 0.006 0.000 2.481 114 E HA 0.199 4.549 4.350 -0.000 0.000 0.195 114 E C 1.719 178.150 176.600 -0.281 0.000 1.047 114 E CA 0.670 57.027 56.400 -0.072 0.000 0.867 114 E CB -0.035 29.695 29.700 0.048 0.000 0.858 114 E HN 0.774 nan 8.360 nan 0.000 0.513 115 G N 0.506 109.175 108.800 -0.218 0.000 2.184 115 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.206 115 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.206 115 G C -0.076 174.677 174.900 -0.245 0.000 0.995 115 G CA -0.319 44.635 45.100 -0.244 0.000 0.651 115 G HN 0.154 nan 8.290 nan 0.000 0.511 116 Y N 2.409 122.710 120.300 0.002 0.000 2.357 116 Y HA 0.444 4.994 4.550 -0.000 0.000 0.340 116 Y C 1.784 177.683 175.900 -0.001 0.000 1.260 116 Y CA 0.406 58.507 58.100 0.002 0.000 1.425 116 Y CB 0.330 38.793 38.460 0.005 0.000 1.326 116 Y HN 0.279 nan 8.280 nan 0.000 0.580 117 T N -0.247 114.411 114.554 0.174 0.000 2.855 117 T HA 0.030 4.380 4.350 -0.000 0.000 0.314 117 T C 1.127 175.871 174.700 0.074 0.000 1.077 117 T CA -0.720 61.433 62.100 0.088 0.000 1.095 117 T CB 0.611 69.518 68.868 0.066 0.000 0.987 117 T HN 0.645 nan 8.240 nan 0.000 0.546 118 L N 1.777 123.022 121.223 0.035 0.000 2.013 118 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 118 L C 2.829 179.697 176.870 -0.004 0.000 1.073 118 L CA 2.451 57.295 54.840 0.007 0.000 0.753 118 L CB -1.430 40.624 42.059 -0.007 0.000 0.890 118 L HN 0.964 nan 8.230 nan 0.000 0.432 119 S N -0.911 114.796 115.700 0.012 0.000 2.365 119 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 119 S C 1.768 176.376 174.600 0.014 0.000 1.039 119 S CA 1.748 59.959 58.200 0.018 0.000 1.033 119 S CB -0.489 62.728 63.200 0.027 0.000 0.887 119 S HN 0.627 nan 8.310 nan 0.000 0.447 120 D N 0.621 121.035 120.400 0.022 0.000 2.117 120 D HA -0.008 4.631 4.640 -0.000 0.000 0.197 120 D C 2.308 178.587 176.300 -0.035 0.000 0.987 120 D CA 1.190 55.186 54.000 -0.006 0.000 0.829 120 D CB -0.614 40.193 40.800 0.012 0.000 0.961 120 D HN 0.397 nan 8.370 nan 0.000 0.460 121 S N 0.374 116.075 115.700 0.001 0.000 2.368 121 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 121 S C 2.187 176.796 174.600 0.016 0.000 1.030 121 S CA 0.471 58.677 58.200 0.010 0.000 0.999 121 S CB -0.207 63.020 63.200 0.044 0.000 0.844 121 S HN 0.257 nan 8.310 nan 0.000 0.459 122 L N 1.199 122.394 121.223 -0.046 0.000 2.191 122 L HA -0.072 4.267 4.340 -0.000 0.000 0.212 122 L C 2.681 179.594 176.870 0.073 0.000 1.103 122 L CA 0.918 55.694 54.840 -0.108 0.000 0.769 122 L CB -1.138 40.717 42.059 -0.340 0.000 0.908 122 L HN 0.422 nan 8.230 nan 0.000 0.438 123 G N -0.204 108.616 108.800 0.034 0.000 2.532 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.222 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.222 123 G C 1.030 175.928 174.900 -0.004 0.000 1.102 123 G CA 0.920 46.035 45.100 0.025 0.000 0.742 123 G HN 0.339 nan 8.290 nan 0.000 0.577 124 D N -0.957 119.429 120.400 -0.024 0.000 2.348 124 D HA 0.024 4.663 4.640 -0.000 0.000 0.216 124 D C -0.065 175.970 176.300 -0.441 0.000 0.970 124 D CA 0.527 54.410 54.000 -0.194 0.000 0.889 124 D CB -0.002 40.674 40.800 -0.207 0.000 0.912 124 D HN 0.478 nan 8.370 nan 0.000 0.524 125 Y N -0.449 119.879 120.300 0.047 0.000 2.470 125 Y HA 0.224 4.773 4.550 -0.001 0.000 0.352 125 Y C -1.668 174.120 175.900 -0.187 0.000 0.967 125 Y CA -1.704 56.322 58.100 -0.124 0.000 1.121 125 Y CB 1.409 39.818 38.460 -0.085 0.000 1.149 125 Y HN -0.077 nan 8.280 nan 0.000 0.641 126 P HA -0.179 nan 4.420 nan 0.000 0.226 126 P C 1.063 178.371 177.300 0.013 0.000 1.153 126 P CA 1.574 64.709 63.100 0.058 0.000 0.777 126 P CB 0.120 31.872 31.700 0.086 0.000 0.794 127 H N -1.321 117.746 119.070 -0.006 0.000 2.547 127 H HA 0.130 4.686 4.556 -0.000 0.000 0.272 127 H C 1.302 176.554 175.328 -0.127 0.000 0.989 127 H CA 0.434 56.445 56.048 -0.063 0.000 1.214 127 H CB -0.900 28.800 29.762 -0.103 0.000 1.389 127 H HN 0.016 nan 8.280 nan 0.000 0.577 128 V N -0.209 119.380 119.914 -0.543 0.000 2.911 128 V HA 0.102 4.222 4.120 -0.000 0.000 0.237 128 V C 0.058 175.632 176.094 -0.867 0.000 1.156 128 V CA 0.349 62.216 62.300 -0.722 0.000 1.180 128 V CB 0.011 31.239 31.823 -0.992 0.000 0.932 128 V HN 0.047 nan 8.190 nan 0.000 0.483 129 F N 2.522 122.297 119.950 -0.291 0.000 2.332 129 F HA 0.485 5.012 4.527 -0.000 0.000 0.368 129 F C 0.260 175.992 175.800 -0.113 0.000 1.110 129 F CA -1.784 56.002 58.000 -0.357 0.000 1.087 129 F CB 0.321 39.071 39.000 -0.417 0.000 1.235 129 F HN 0.186 nan 8.300 nan 0.000 0.470 130 D N 1.413 121.875 120.400 0.103 0.000 2.384 130 D HA 0.033 4.673 4.640 -0.000 0.000 0.244 130 D C 0.932 177.333 176.300 0.169 0.000 1.251 130 D CA -0.324 53.750 54.000 0.124 0.000 0.961 130 D CB 0.646 41.511 40.800 0.108 0.000 1.116 130 D HN 0.589 nan 8.370 nan 0.000 0.484 131 E N -1.068 119.202 120.200 0.118 0.000 2.130 131 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 131 E C 1.801 178.462 176.600 0.101 0.000 0.998 131 E CA 0.704 57.163 56.400 0.099 0.000 0.806 131 E CB -0.165 29.575 29.700 0.067 0.000 0.738 131 E HN 0.366 nan 8.360 nan 0.000 0.459 132 L N 0.388 121.670 121.223 0.097 0.000 2.027 132 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 132 L C 2.096 179.005 176.870 0.065 0.000 1.074 132 L CA 1.498 56.368 54.840 0.050 0.000 0.745 132 L CB -0.639 41.428 42.059 0.014 0.000 0.898 132 L HN 0.055 nan 8.230 nan 0.000 0.433 133 F N 0.298 120.245 119.950 -0.006 0.000 2.095 133 F HA -0.270 4.257 4.527 0.000 0.000 0.298 133 F C 2.590 178.403 175.800 0.022 0.000 1.104 133 F CA 1.780 59.794 58.000 0.023 0.000 1.232 133 F CB -0.097 38.997 39.000 0.157 0.000 0.987 133 F HN 0.012 nan 8.300 nan 0.000 0.475 134 R N -0.008 120.707 120.500 0.358 0.000 2.115 134 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 134 R C 1.343 177.694 176.300 0.085 0.000 1.111 134 R CA 0.739 56.968 56.100 0.214 0.000 0.976 134 R CB -0.552 29.850 30.300 0.170 0.000 0.870 134 R HN 0.186 nan 8.270 nan 0.000 0.445 138 A N 0.787 123.603 122.820 -0.007 0.000 1.917 138 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 138 A C 2.257 179.842 177.584 0.002 0.000 1.182 138 A CA 3.188 55.228 52.037 0.005 0.000 0.633 138 A CB -0.757 18.250 19.000 0.013 0.000 0.819 138 A HN 1.063 nan 8.150 nan 0.000 0.448 139 A N -0.530 122.285 122.820 -0.008 0.000 1.883 139 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 139 A C 2.471 180.065 177.584 0.017 0.000 1.186 139 A CA 2.184 54.219 52.037 -0.003 0.000 0.624 139 A CB -1.523 17.463 19.000 -0.023 0.000 0.822 139 A HN 0.807 nan 8.150 nan 0.000 0.444 140 G N -0.571 108.235 108.800 0.010 0.000 2.459 140 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 140 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 140 G C 1.441 176.363 174.900 0.036 0.000 1.183 140 G CA 1.038 46.164 45.100 0.043 0.000 0.776 140 G HN 0.666 nan 8.290 nan 0.000 0.552 141 E N 0.058 120.265 120.200 0.013 0.000 2.077 141 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 141 E C 2.373 178.977 176.600 0.006 0.000 0.989 141 E CA 1.130 57.534 56.400 0.006 0.000 0.800 141 E CB -0.093 29.611 29.700 0.007 0.000 0.746 141 E HN 0.440 nan 8.360 nan 0.000 0.452 142 K N 0.767 121.176 120.400 0.015 0.000 2.148 142 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 142 K C 1.943 178.555 176.600 0.020 0.000 1.050 142 K CA 1.475 57.771 56.287 0.015 0.000 0.942 142 K CB 0.136 32.646 32.500 0.017 0.000 0.724 142 K HN 0.078 nan 8.250 nan 0.000 0.446 143 S N -1.567 114.161 115.700 0.046 0.000 2.540 143 S HA 0.201 4.671 4.470 -0.000 0.000 0.218 143 S C 1.074 175.669 174.600 -0.010 0.000 0.977 143 S CA 0.120 58.373 58.200 0.088 0.000 0.918 143 S CB 0.677 64.004 63.200 0.211 0.000 0.806 143 S HN 0.436 nan 8.310 nan 0.000 0.496 144 G N 1.703 110.457 108.800 -0.077 0.000 2.147 144 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 144 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 144 G C 0.068 174.742 174.900 -0.375 0.000 1.005 144 G CA 0.354 45.328 45.100 -0.210 0.000 0.713 144 G HN 0.669 nan 8.290 nan 0.000 0.515 145 H N -0.892 118.167 119.070 -0.018 0.000 2.505 145 H HA 0.242 4.797 4.556 -0.000 0.000 0.260 145 H C 1.879 177.191 175.328 -0.027 0.000 1.168 145 H CA -0.006 56.029 56.048 -0.022 0.000 0.945 145 H CB 0.445 30.193 29.762 -0.024 0.000 1.800 145 H HN 0.293 nan 8.280 nan 0.000 0.586 146 L N 1.022 122.266 121.223 0.036 0.000 2.079 146 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 146 L C 1.489 178.368 176.870 0.015 0.000 1.081 146 L CA 1.770 56.619 54.840 0.015 0.000 0.752 146 L CB -0.139 41.918 42.059 -0.003 0.000 0.896 146 L HN 0.107 nan 8.230 nan 0.000 0.433 147 D N -0.584 119.828 120.400 0.020 0.000 2.103 147 D HA -0.207 4.432 4.640 -0.000 0.000 0.190 147 D C 2.383 178.697 176.300 0.024 0.000 0.997 147 D CA 2.032 56.044 54.000 0.020 0.000 0.833 147 D CB -0.418 40.396 40.800 0.023 0.000 0.961 147 D HN 0.586 nan 8.370 nan 0.000 0.447 148 S N 0.128 115.857 115.700 0.048 0.000 2.436 148 S HA -0.088 4.381 4.470 -0.000 0.000 0.228 148 S C 2.258 176.854 174.600 -0.007 0.000 1.014 148 S CA 1.083 59.299 58.200 0.028 0.000 0.950 148 S CB -0.613 62.612 63.200 0.042 0.000 0.784 148 S HN 0.249 nan 8.310 nan 0.000 0.504 149 V N 0.376 120.284 119.914 -0.010 0.000 2.453 149 V HA 0.065 4.185 4.120 -0.000 0.000 0.247 149 V C 2.261 178.305 176.094 -0.084 0.000 1.048 149 V CA 1.176 63.440 62.300 -0.059 0.000 1.049 149 V CB -1.116 30.665 31.823 -0.070 0.000 0.672 149 V HN 0.469 nan 8.190 nan 0.000 0.457 150 L N 0.179 121.369 121.223 -0.055 0.000 2.046 150 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 150 L C 2.842 179.698 176.870 -0.022 0.000 1.077 150 L CA 2.208 57.018 54.840 -0.049 0.000 0.747 150 L CB -0.638 41.413 42.059 -0.014 0.000 0.896 150 L HN 0.449 nan 8.230 nan 0.000 0.432 151 E N 0.653 120.848 120.200 -0.009 0.000 2.058 151 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 151 E C 2.158 178.761 176.600 0.004 0.000 0.997 151 E CA 1.530 57.932 56.400 0.004 0.000 0.801 151 E CB -0.073 29.630 29.700 0.005 0.000 0.746 151 E HN 0.106 nan 8.360 nan 0.000 0.450 152 R N 0.008 120.498 120.500 -0.017 0.000 2.083 152 R HA -0.033 4.306 4.340 -0.000 0.000 0.237 152 R C 2.403 178.707 176.300 0.007 0.000 1.137 152 R CA 1.632 57.722 56.100 -0.016 0.000 0.951 152 R CB -0.726 29.541 30.300 -0.055 0.000 0.851 152 R HN 0.334 nan 8.270 nan 0.000 0.434 153 L N -0.282 120.908 121.223 -0.056 0.000 2.131 153 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 153 L C 2.470 179.425 176.870 0.142 0.000 1.092 153 L CA 1.310 56.124 54.840 -0.043 0.000 0.759 153 L CB -0.568 41.272 42.059 -0.366 0.000 0.903 153 L HN 0.344 nan 8.230 nan 0.000 0.435 154 A N -0.186 122.686 122.820 0.088 0.000 1.873 154 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 154 A C 1.951 179.585 177.584 0.084 0.000 1.186 154 A CA 1.812 53.908 52.037 0.098 0.000 0.616 154 A CB -0.486 18.553 19.000 0.064 0.000 0.823 154 A HN 0.323 nan 8.150 nan 0.000 0.442 155 D N -1.428 119.017 120.400 0.075 0.000 2.123 155 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 155 D C 1.695 178.047 176.300 0.087 0.000 0.992 155 D CA 1.796 55.835 54.000 0.064 0.000 0.833 155 D CB -0.518 40.315 40.800 0.054 0.000 0.954 155 D HN 0.650 nan 8.370 nan 0.000 0.455 156 Y N 1.565 121.870 120.300 0.009 0.000 2.114 156 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 156 Y C 2.238 178.167 175.900 0.049 0.000 1.143 156 Y CA 1.961 60.073 58.100 0.021 0.000 1.135 156 Y CB -0.518 37.946 38.460 0.007 0.000 0.980 156 Y HN -0.060 nan 8.280 nan 0.000 0.499 157 A N 0.423 123.155 122.820 -0.147 0.000 1.933 157 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 157 A C 2.098 179.590 177.584 -0.153 0.000 1.175 157 A CA 1.944 53.853 52.037 -0.214 0.000 0.628 157 A CB -0.742 18.304 19.000 0.076 0.000 0.814 157 A HN 0.688 nan 8.150 nan 0.000 0.444 158 E N -0.513 119.647 120.200 -0.067 0.000 2.072 158 E HA -0.162 4.188 4.350 -0.000 0.000 0.190 158 E C 2.034 178.595 176.600 -0.065 0.000 0.982 158 E CA 0.843 57.216 56.400 -0.046 0.000 0.803 158 E CB -0.225 29.469 29.700 -0.010 0.000 0.755 158 E HN 0.707 nan 8.360 nan 0.000 0.453 159 N N 1.395 120.051 118.700 -0.073 0.000 2.120 159 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 159 N C 1.973 177.420 175.510 -0.105 0.000 1.024 159 N CA 0.946 53.958 53.050 -0.065 0.000 0.852 159 N CB 0.024 38.494 38.487 -0.028 0.000 1.003 159 N HN 0.064 nan 8.380 nan 0.000 0.424 160 R N 1.036 121.411 120.500 -0.209 0.000 2.073 160 R HA -0.163 4.176 4.340 -0.000 0.000 0.234 160 R C 2.446 178.670 176.300 -0.127 0.000 1.134 160 R CA 1.692 57.661 56.100 -0.217 0.000 0.952 160 R CB -0.345 29.704 30.300 -0.419 0.000 0.850 160 R HN 0.361 nan 8.270 nan 0.000 0.433 161 Q N 0.921 120.653 119.800 -0.115 0.000 2.061 161 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 161 Q C 0.577 176.547 176.000 -0.050 0.000 0.984 161 Q CA 1.520 57.281 55.803 -0.070 0.000 0.846 161 Q CB -0.047 28.657 28.738 -0.057 0.000 0.902 161 Q HN 0.170 nan 8.270 nan 0.000 0.421 165 S N 0.595 116.283 115.700 -0.020 0.000 2.368 165 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 165 S C 1.660 176.253 174.600 -0.011 0.000 1.029 165 S CA 1.945 60.136 58.200 -0.015 0.000 0.988 165 S CB -0.165 63.025 63.200 -0.016 0.000 0.838 165 S HN 0.293 nan 8.310 nan 0.000 0.462 166 K N 1.306 121.700 120.400 -0.011 0.000 2.063 166 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 166 K C 1.968 178.564 176.600 -0.006 0.000 1.048 166 K CA 1.604 57.886 56.287 -0.008 0.000 0.928 166 K CB -0.980 31.516 32.500 -0.007 0.000 0.713 166 K HN 0.385 nan 8.250 nan 0.000 0.442 167 L N 1.008 122.227 121.223 -0.006 0.000 2.012 167 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 167 L C 1.999 178.867 176.870 -0.004 0.000 1.073 167 L CA 1.933 56.771 54.840 -0.004 0.000 0.748 167 L CB -0.619 41.438 42.059 -0.003 0.000 0.891 167 L HN 0.375 nan 8.230 nan 0.000 0.431 168 Q N -1.148 118.649 119.800 -0.005 0.000 2.354 168 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 168 Q C 0.280 176.277 176.000 -0.004 0.000 0.933 168 Q CA -0.164 55.636 55.803 -0.004 0.000 0.901 168 Q CB 0.204 28.938 28.738 -0.006 0.000 1.007 168 Q HN 0.496 nan 8.270 nan 0.000 0.495 169 Q N -0.142 119.655 119.800 -0.005 0.000 2.330 169 Q HA 0.050 4.390 4.340 -0.000 0.000 0.279 169 Q C 0.536 176.534 176.000 -0.003 0.000 1.024 169 Q CA 0.946 56.746 55.803 -0.004 0.000 0.900 169 Q CB 0.942 29.677 28.738 -0.005 0.000 1.221 169 Q HN 0.407 nan 8.270 nan 0.000 0.396 170 A N 1.800 124.618 122.820 -0.003 0.000 3.383 170 A HA -0.233 4.086 4.320 -0.000 0.000 0.264 170 A C 0.771 178.354 177.584 -0.002 0.000 1.154 170 A CA 1.185 53.221 52.037 -0.002 0.000 1.179 170 A CB -2.274 16.724 19.000 -0.002 0.000 1.133 170 A HN 0.871 nan 8.150 nan 0.000 0.933 171 S N 0.000 115.699 115.700 -0.002 0.000 2.498 171 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 171 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 171 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517