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 1nyk_1_B DATA FIRST_RESID 46 DATA SEQUENCE TPEKEPLKPG DILVYAQGGG EPKPIRLEEL KPGDPFVLAY PMDPKTKVVK DATA SEQUENCE SGEAKNTLLV ARFDPEELAP EVAQHAAEGV VAYSAVCTHL GcIVSQWVAD DATA SEQUENCE EEAALCPcHG GVYDLRHGAQ VIAGPPPRPV PQLPVRVEDG VLVAAGEFLG DATA SEQUENCE PVGVQA 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 46 T HA 0.000 nan 4.350 nan 0.000 0.228 46 T C 0.000 174.699 174.700 -0.001 0.000 1.109 46 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 46 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 47 P HA -0.009 nan 4.420 nan 0.000 0.216 47 P C 1.083 178.380 177.300 -0.005 0.000 1.150 47 P CA 1.124 64.223 63.100 -0.003 0.000 0.837 47 P CB 0.079 31.776 31.700 -0.005 0.000 0.786 48 E N -0.923 119.270 120.200 -0.013 0.000 2.418 48 E HA -0.068 4.282 4.350 -0.000 0.000 0.197 48 E C 1.260 177.848 176.600 -0.019 0.000 1.026 48 E CA 0.844 57.229 56.400 -0.025 0.000 0.862 48 E CB -0.302 29.375 29.700 -0.038 0.000 0.799 48 E HN 0.249 nan 8.360 nan 0.000 0.518 49 K N 0.048 120.446 120.400 -0.003 0.000 2.387 49 K HA 0.143 4.462 4.320 -0.000 0.000 0.203 49 K C -0.324 176.290 176.600 0.023 0.000 1.030 49 K CA -0.122 56.171 56.287 0.010 0.000 1.099 49 K CB 0.715 33.219 32.500 0.007 0.000 0.863 49 K HN 0.068 nan 8.250 nan 0.000 0.529 50 E N 2.122 122.334 120.200 0.020 0.000 2.415 50 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 50 E C -2.491 174.135 176.600 0.044 0.000 1.038 50 E CA -1.680 54.736 56.400 0.026 0.000 0.921 50 E CB 0.382 30.092 29.700 0.018 0.000 0.950 50 E HN -0.058 nan 8.360 nan 0.000 0.438 51 P HA -0.033 nan 4.420 nan 0.000 0.272 51 P C -0.475 176.862 177.300 0.061 0.000 1.223 51 P CA -0.215 62.929 63.100 0.074 0.000 0.784 51 P CB 0.445 32.188 31.700 0.070 0.000 0.923 52 L N 2.311 123.583 121.223 0.082 0.000 2.573 52 L HA -0.006 4.334 4.340 -0.000 0.000 0.290 52 L C 0.153 177.009 176.870 -0.023 0.000 1.247 52 L CA 0.883 55.731 54.840 0.015 0.000 0.876 52 L CB 0.093 42.128 42.059 -0.040 0.000 1.123 52 L HN 0.232 nan 8.230 nan 0.000 0.505 53 K N 4.861 125.234 120.400 -0.045 0.000 2.385 53 K HA 0.538 4.858 4.320 -0.000 0.000 0.248 53 K C -2.515 174.039 176.600 -0.076 0.000 0.955 53 K CA -2.022 54.236 56.287 -0.050 0.000 0.816 53 K CB 1.691 34.176 32.500 -0.025 0.000 1.250 53 K HN 0.306 nan 8.250 nan 0.000 0.434 54 P HA 0.029 nan 4.420 nan 0.000 0.266 54 P C 0.656 177.922 177.300 -0.056 0.000 1.195 54 P CA 0.809 63.863 63.100 -0.077 0.000 0.768 54 P CB 0.419 32.083 31.700 -0.060 0.000 0.838 55 G N 1.202 109.968 108.800 -0.057 0.000 2.217 55 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.246 55 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.246 55 G C -0.054 174.820 174.900 -0.043 0.000 0.990 55 G CA -0.245 44.829 45.100 -0.043 0.000 0.627 55 G HN 0.513 nan 8.290 nan 0.000 0.522 56 D N 0.647 121.016 120.400 -0.052 0.000 2.414 56 D HA 0.433 5.072 4.640 -0.000 0.000 0.242 56 D C 1.152 177.423 176.300 -0.047 0.000 1.129 56 D CA 0.025 53.999 54.000 -0.043 0.000 0.885 56 D CB 0.742 41.516 40.800 -0.043 0.000 1.198 56 D HN 0.379 nan 8.370 nan 0.000 0.437 57 I N 2.144 122.694 120.570 -0.034 0.000 2.474 57 I HA 0.067 4.236 4.170 -0.000 0.000 0.287 57 I C 0.336 176.428 176.117 -0.041 0.000 1.048 57 I CA -0.474 60.803 61.300 -0.038 0.000 1.383 57 I CB 0.551 38.537 38.000 -0.024 0.000 1.412 57 I HN 0.049 nan 8.210 nan 0.000 0.531 58 L N 7.167 128.350 121.223 -0.068 0.000 2.290 58 L HA 0.440 4.779 4.340 -0.000 0.000 0.284 58 L C -0.051 176.755 176.870 -0.107 0.000 1.078 58 L CA -0.655 54.134 54.840 -0.086 0.000 0.815 58 L CB 0.938 42.922 42.059 -0.125 0.000 1.162 58 L HN 0.423 nan 8.230 nan 0.000 0.435 59 V N 0.265 120.145 119.914 -0.056 0.000 2.815 59 V HA 0.484 4.603 4.120 -0.000 0.000 0.314 59 V C -0.531 175.546 176.094 -0.029 0.000 1.064 59 V CA -0.994 61.285 62.300 -0.035 0.000 0.952 59 V CB 1.508 33.369 31.823 0.063 0.000 1.020 59 V HN 0.452 nan 8.190 nan 0.000 0.439 60 Y N 1.845 122.180 120.300 0.058 0.000 2.497 60 Y HA 0.494 5.044 4.550 -0.001 0.000 0.334 60 Y C 1.326 177.301 175.900 0.125 0.000 1.199 60 Y CA 0.831 58.969 58.100 0.065 0.000 1.425 60 Y CB 0.435 38.916 38.460 0.036 0.000 1.291 60 Y HN 1.039 nan 8.280 nan 0.000 0.562 61 A N 3.825 126.830 122.820 0.309 0.000 2.566 61 A HA 0.209 4.529 4.320 -0.000 0.000 0.245 61 A C 0.025 177.749 177.584 0.233 0.000 1.056 61 A CA 0.121 52.368 52.037 0.350 0.000 0.757 61 A CB -0.127 19.060 19.000 0.311 0.000 0.979 61 A HN 0.809 nan 8.150 nan 0.000 0.508 62 Q N 1.564 121.471 119.800 0.179 0.000 2.462 62 Q HA 0.551 4.890 4.340 -0.000 0.000 0.285 62 Q C 0.414 176.441 176.000 0.045 0.000 1.035 62 Q CA -0.258 55.603 55.803 0.097 0.000 0.799 62 Q CB 1.672 30.465 28.738 0.091 0.000 1.452 62 Q HN 0.871 nan 8.270 nan 0.000 0.404 63 G N 0.275 109.092 108.800 0.028 0.000 2.735 63 G HA2 0.471 4.431 3.960 -0.000 0.000 0.192 63 G HA3 0.471 4.431 3.960 -0.000 0.000 0.192 63 G C 0.185 175.084 174.900 -0.002 0.000 1.547 63 G CA -0.022 45.082 45.100 0.007 0.000 1.080 63 G HN 0.662 nan 8.290 nan 0.000 0.569 64 G N -2.216 106.582 108.800 -0.004 0.000 2.653 64 G HA2 0.574 4.533 3.960 -0.000 0.000 0.265 64 G HA3 0.574 4.533 3.960 -0.000 0.000 0.265 64 G C 0.540 175.441 174.900 0.001 0.000 1.237 64 G CA 0.730 45.827 45.100 -0.005 0.000 0.946 64 G HN 1.954 nan 8.290 nan 0.000 0.522 65 G N -1.261 107.539 108.800 0.001 0.000 2.655 65 G HA2 0.130 4.090 3.960 -0.000 0.000 0.680 65 G HA3 0.130 4.090 3.960 -0.000 0.000 0.680 65 G C -0.255 174.650 174.900 0.009 0.000 1.302 65 G CA 0.185 45.287 45.100 0.004 0.000 0.872 65 G HN 0.957 nan 8.290 nan 0.000 0.540 66 E N 0.972 121.178 120.200 0.010 0.000 2.417 66 E HA 0.455 4.805 4.350 -0.000 0.000 0.261 66 E C -1.660 174.956 176.600 0.028 0.000 1.000 66 E CA -0.576 55.833 56.400 0.016 0.000 0.919 66 E CB 0.392 30.100 29.700 0.014 0.000 0.955 66 E HN 0.390 nan 8.360 nan 0.000 0.455 67 P HA 0.034 nan 4.420 nan 0.000 0.269 67 P C -1.195 176.149 177.300 0.073 0.000 1.215 67 P CA 0.125 63.258 63.100 0.056 0.000 0.780 67 P CB 0.439 32.166 31.700 0.045 0.000 0.898 68 K N 3.410 123.884 120.400 0.123 0.000 2.389 68 K HA 0.387 4.707 4.320 -0.000 0.000 0.261 68 K C -2.572 174.142 176.600 0.190 0.000 1.014 68 K CA -2.345 54.044 56.287 0.171 0.000 0.920 68 K CB 0.639 33.272 32.500 0.221 0.000 1.149 68 K HN 0.227 nan 8.250 nan 0.000 0.444 69 P HA 0.021 nan 4.420 nan 0.000 0.268 69 P C -0.508 176.789 177.300 -0.005 0.000 1.205 69 P CA 0.042 63.155 63.100 0.021 0.000 0.771 69 P CB 0.515 32.223 31.700 0.013 0.000 0.858 70 I N 3.509 123.955 120.570 -0.206 0.000 2.396 70 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 70 I C 1.116 177.169 176.117 -0.106 0.000 1.056 70 I CA -0.028 61.072 61.300 -0.333 0.000 1.365 70 I CB 0.212 37.886 38.000 -0.542 0.000 1.407 70 I HN 0.148 nan 8.210 nan 0.000 0.509 71 R N 4.580 125.075 120.500 -0.008 0.000 2.474 71 R HA 0.240 4.580 4.340 -0.000 0.000 0.295 71 R C 0.859 177.157 176.300 -0.004 0.000 0.980 71 R CA -0.893 55.208 56.100 0.001 0.000 0.934 71 R CB 1.640 31.957 30.300 0.029 0.000 1.101 71 R HN 0.509 nan 8.270 nan 0.000 0.469 72 L N 3.288 124.502 121.223 -0.016 0.000 2.021 72 L HA -0.262 4.078 4.340 -0.000 0.000 0.215 72 L C 1.994 178.860 176.870 -0.006 0.000 1.074 72 L CA 2.108 56.938 54.840 -0.016 0.000 0.760 72 L CB -0.438 41.612 42.059 -0.015 0.000 0.889 72 L HN 0.790 nan 8.230 nan 0.000 0.433 73 E N -1.287 118.914 120.200 0.002 0.000 2.418 73 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 73 E C 1.511 178.117 176.600 0.009 0.000 1.026 73 E CA 1.165 57.567 56.400 0.004 0.000 0.862 73 E CB -0.376 29.327 29.700 0.005 0.000 0.799 73 E HN 0.692 nan 8.360 nan 0.000 0.518 74 E N 0.646 120.862 120.200 0.027 0.000 2.435 74 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 74 E C 0.109 176.727 176.600 0.030 0.000 1.029 74 E CA 0.073 56.500 56.400 0.045 0.000 0.865 74 E CB 0.268 30.041 29.700 0.123 0.000 0.833 74 E HN 0.278 nan 8.360 nan 0.000 0.510 75 L N 1.949 123.176 121.223 0.006 0.000 2.265 75 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 75 L C -0.028 176.813 176.870 -0.048 0.000 1.033 75 L CA -0.569 54.254 54.840 -0.028 0.000 0.814 75 L CB 1.068 43.100 42.059 -0.045 0.000 1.203 75 L HN -0.138 nan 8.230 nan 0.000 0.423 76 K N 5.226 125.588 120.400 -0.064 0.000 2.297 76 K HA 0.316 4.635 4.320 -0.000 0.000 0.286 76 K C -2.335 174.212 176.600 -0.087 0.000 1.053 76 K CA -1.579 54.672 56.287 -0.061 0.000 0.940 76 K CB 0.992 33.458 32.500 -0.057 0.000 1.019 76 K HN 0.169 nan 8.250 nan 0.000 0.475 77 P HA -0.006 nan 4.420 nan 0.000 0.264 77 P C 0.241 177.515 177.300 -0.043 0.000 1.193 77 P CA 0.769 63.834 63.100 -0.058 0.000 0.763 77 P CB 0.742 32.449 31.700 0.012 0.000 0.810 78 G N 1.714 110.458 108.800 -0.093 0.000 2.199 78 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.254 78 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.254 78 G C 0.153 175.042 174.900 -0.017 0.000 0.982 78 G CA -0.149 44.972 45.100 0.034 0.000 0.632 78 G HN 0.498 nan 8.290 nan 0.000 0.529 79 D N 1.616 121.905 120.400 -0.185 0.000 2.344 79 D HA 0.511 5.151 4.640 -0.000 0.000 0.244 79 D C -1.784 174.091 176.300 -0.708 0.000 1.134 79 D CA -1.233 52.587 54.000 -0.301 0.000 0.930 79 D CB 0.665 41.319 40.800 -0.243 0.000 1.175 79 D HN 0.102 nan 8.370 nan 0.000 0.437 80 P HA 0.032 nan 4.420 nan 0.000 0.267 80 P C -0.222 176.449 177.300 -1.049 0.000 1.200 80 P CA -0.110 61.850 63.100 -1.900 0.000 0.772 80 P CB 0.142 31.032 31.700 -1.349 0.000 0.855 81 F N 1.784 121.284 119.950 -0.750 0.000 2.480 81 F HA 0.386 4.913 4.527 -0.001 0.000 0.319 81 F C 0.113 175.810 175.800 -0.172 0.000 1.230 81 F CA -1.156 56.673 58.000 -0.285 0.000 1.285 81 F CB -0.511 38.467 39.000 -0.037 0.000 1.208 81 F HN 0.187 nan 8.300 nan 0.000 0.579 82 V N 0.296 120.325 119.914 0.191 0.000 2.769 82 V HA 0.629 4.749 4.120 -0.000 0.000 0.312 82 V C -0.545 175.711 176.094 0.270 0.000 1.058 82 V CA -1.342 61.062 62.300 0.173 0.000 0.952 82 V CB 1.457 33.389 31.823 0.182 0.000 1.019 82 V HN 0.919 nan 8.190 nan 0.000 0.445 83 L N 3.342 124.692 121.223 0.212 0.000 2.312 83 L HA 0.866 5.206 4.340 -0.000 0.000 0.281 83 L C 0.410 177.288 176.870 0.013 0.000 1.070 83 L CA 0.011 54.914 54.840 0.107 0.000 0.805 83 L CB 1.360 43.486 42.059 0.112 0.000 1.174 83 L HN 1.077 nan 8.230 nan 0.000 0.434 84 A N 2.761 125.488 122.820 -0.155 0.000 2.566 84 A HA 0.830 5.149 4.320 -0.000 0.000 0.292 84 A C -1.875 175.470 177.584 -0.398 0.000 1.112 84 A CA -0.428 51.515 52.037 -0.157 0.000 0.707 84 A CB 1.381 20.297 19.000 -0.139 0.000 1.302 84 A HN 0.522 nan 8.150 nan 0.000 0.409 85 Y N -0.080 120.225 120.300 0.008 0.000 2.576 85 Y HA 0.635 5.185 4.550 0.000 0.000 0.346 85 Y C -2.345 173.546 175.900 -0.015 0.000 1.018 85 Y CA -2.173 55.935 58.100 0.014 0.000 1.050 85 Y CB 2.521 40.996 38.460 0.026 0.000 1.280 85 Y HN 0.486 nan 8.280 nan 0.000 0.474 86 P HA 0.277 nan 4.420 nan 0.000 0.284 86 P C -1.102 176.239 177.300 0.068 0.000 1.253 86 P CA -0.411 62.726 63.100 0.062 0.000 0.800 86 P CB 1.715 33.430 31.700 0.025 0.000 0.961 87 M N 2.224 121.841 119.600 0.029 0.000 2.321 87 M HA 0.273 4.753 4.480 -0.000 0.000 0.315 87 M C -0.343 175.959 176.300 0.004 0.000 1.052 87 M CA -0.778 54.533 55.300 0.019 0.000 0.936 87 M CB 1.588 34.199 32.600 0.018 0.000 1.639 87 M HN 0.256 nan 8.290 nan 0.000 0.433 88 D N 6.370 126.772 120.400 0.003 0.000 2.450 88 D HA 0.072 4.712 4.640 -0.000 0.000 0.247 88 D C -1.800 174.497 176.300 -0.005 0.000 1.162 88 D CA -0.976 53.023 54.000 -0.003 0.000 0.879 88 D CB 1.394 42.193 40.800 -0.002 0.000 1.163 88 D HN 0.401 nan 8.370 nan 0.000 0.472 89 P HA -0.048 nan 4.420 nan 0.000 0.237 89 P C 0.575 177.871 177.300 -0.006 0.000 1.178 89 P CA 0.574 63.669 63.100 -0.009 0.000 0.766 89 P CB 0.559 32.252 31.700 -0.013 0.000 0.876 90 K N -1.004 119.393 120.400 -0.005 0.000 2.424 90 K HA 0.116 4.435 4.320 -0.000 0.000 0.198 90 K C 1.782 178.381 176.600 -0.003 0.000 1.190 90 K CA 1.210 57.494 56.287 -0.004 0.000 0.935 90 K CB -0.796 31.701 32.500 -0.005 0.000 1.087 90 K HN 0.194 nan 8.250 nan 0.000 0.524 91 T N -1.143 113.409 114.554 -0.003 0.000 3.044 91 T HA 0.128 4.477 4.350 -0.000 0.000 0.250 91 T C 0.465 175.164 174.700 -0.002 0.000 1.081 91 T CA -0.113 61.986 62.100 -0.002 0.000 1.040 91 T CB 0.170 69.036 68.868 -0.002 0.000 0.962 91 T HN -0.067 nan 8.240 nan 0.000 0.506 92 K N 0.360 120.760 120.400 -0.001 0.000 3.274 92 K HA -0.117 4.203 4.320 -0.000 0.000 0.300 92 K C -0.094 176.506 176.600 0.000 0.000 1.230 92 K CA 0.405 56.693 56.287 0.001 0.000 0.884 92 K CB -2.876 29.625 32.500 0.002 0.000 1.242 92 K HN 0.500 nan 8.250 nan 0.000 0.467 93 V N 2.081 121.994 119.914 -0.002 0.000 2.446 93 V HA 0.028 4.148 4.120 -0.000 0.000 0.276 93 V C 1.022 177.114 176.094 -0.004 0.000 1.030 93 V CA -0.320 61.977 62.300 -0.006 0.000 1.033 93 V CB 1.222 33.041 31.823 -0.007 0.000 0.993 93 V HN 0.024 nan 8.190 nan 0.000 0.477 94 V N 6.596 126.503 119.914 -0.012 0.000 2.432 94 V HA 0.176 4.295 4.120 -0.000 0.000 0.271 94 V C 0.836 176.905 176.094 -0.043 0.000 1.046 94 V CA -0.505 61.786 62.300 -0.014 0.000 0.945 94 V CB 0.976 32.785 31.823 -0.024 0.000 0.992 94 V HN 0.839 nan 8.190 nan 0.000 0.471 95 K N 2.780 123.177 120.400 -0.005 0.000 3.226 95 K HA 0.089 4.409 4.320 -0.000 0.000 0.268 95 K C 1.191 177.759 176.600 -0.053 0.000 1.217 95 K CA 0.153 56.439 56.287 -0.002 0.000 1.242 95 K CB 0.008 32.540 32.500 0.052 0.000 1.389 95 K HN 0.809 nan 8.250 nan 0.000 0.406 96 S N -1.532 114.004 115.700 -0.274 0.000 2.593 96 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 96 S C 1.659 176.050 174.600 -0.348 0.000 0.966 96 S CA -0.031 57.736 58.200 -0.721 0.000 0.914 96 S CB 0.432 63.016 63.200 -1.027 0.000 0.776 96 S HN 0.438 nan 8.310 nan 0.000 0.523 97 G N 0.809 109.518 108.800 -0.151 0.000 2.777 97 G HA2 0.124 4.084 3.960 -0.000 0.000 0.211 97 G HA3 0.124 4.084 3.960 -0.000 0.000 0.211 97 G C 0.275 175.163 174.900 -0.020 0.000 1.149 97 G CA -0.070 44.983 45.100 -0.078 0.000 0.785 97 G HN 0.541 nan 8.290 nan 0.000 0.536 98 E N 0.566 120.775 120.200 0.014 0.000 2.102 98 E HA 0.619 4.968 4.350 -0.000 0.000 0.263 98 E C 0.946 177.625 176.600 0.131 0.000 0.894 98 E CA -0.389 56.047 56.400 0.061 0.000 0.746 98 E CB 1.145 30.883 29.700 0.063 0.000 1.129 98 E HN -0.052 nan 8.360 nan 0.000 0.416 99 A N 5.155 128.047 122.820 0.119 0.000 2.168 99 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 99 A C 1.559 179.218 177.584 0.125 0.000 1.152 99 A CA 0.747 52.889 52.037 0.174 0.000 0.716 99 A CB -0.229 18.845 19.000 0.123 0.000 0.794 99 A HN 0.620 nan 8.150 nan 0.000 0.465 100 K N 0.051 120.499 120.400 0.079 0.000 2.515 100 K HA -0.046 4.274 4.320 -0.000 0.000 0.196 100 K C 0.459 177.110 176.600 0.085 0.000 1.038 100 K CA 0.576 56.880 56.287 0.027 0.000 0.967 100 K CB -0.031 32.470 32.500 0.002 0.000 0.780 100 K HN 0.351 nan 8.250 nan 0.000 0.483 101 N N 0.385 119.196 118.700 0.186 0.000 2.336 101 N HA -0.015 4.724 4.740 -0.000 0.000 0.189 101 N C -0.404 175.207 175.510 0.167 0.000 1.113 101 N CA 0.348 53.557 53.050 0.264 0.000 0.858 101 N CB 0.559 39.228 38.487 0.303 0.000 0.970 101 N HN -0.021 nan 8.380 nan 0.000 0.471 102 T N 1.600 116.175 114.554 0.034 0.000 2.870 102 T HA 0.313 4.663 4.350 -0.000 0.000 0.300 102 T C 0.537 175.129 174.700 -0.179 0.000 0.989 102 T CA 0.102 62.012 62.100 -0.317 0.000 1.139 102 T CB 0.879 69.633 68.868 -0.189 0.000 0.920 102 T HN -0.026 nan 8.240 nan 0.000 0.537 103 L N 3.115 124.181 121.223 -0.261 0.000 2.323 103 L HA 0.728 5.068 4.340 -0.000 0.000 0.265 103 L C -0.685 176.116 176.870 -0.115 0.000 1.012 103 L CA -1.474 53.304 54.840 -0.103 0.000 0.820 103 L CB 1.506 43.518 42.059 -0.078 0.000 1.334 103 L HN 0.491 nan 8.230 nan 0.000 0.427 104 L N 0.155 121.329 121.223 -0.081 0.000 2.342 104 L HA 0.909 5.249 4.340 -0.000 0.000 0.271 104 L C -0.791 176.081 176.870 0.003 0.000 1.008 104 L CA -0.710 54.076 54.840 -0.090 0.000 0.818 104 L CB 1.783 43.568 42.059 -0.456 0.000 1.296 104 L HN 0.201 nan 8.230 nan 0.000 0.427 105 V N 1.530 121.484 119.914 0.066 0.000 2.577 105 V HA 0.967 5.087 4.120 -0.000 0.000 0.303 105 V C -0.053 176.094 176.094 0.087 0.000 1.042 105 V CA -0.004 62.323 62.300 0.045 0.000 0.872 105 V CB 1.219 33.020 31.823 -0.037 0.000 0.998 105 V HN 1.257 nan 8.190 nan 0.000 0.423 106 A N 4.694 127.554 122.820 0.067 0.000 2.556 106 A HA 0.958 5.278 4.320 -0.000 0.000 0.294 106 A C -0.934 176.545 177.584 -0.174 0.000 1.091 106 A CA -0.865 51.136 52.037 -0.060 0.000 0.704 106 A CB 2.183 21.177 19.000 -0.010 0.000 1.300 106 A HN 0.770 nan 8.150 nan 0.000 0.406 107 R N 0.564 120.831 120.500 -0.387 0.000 2.599 107 R HA 0.741 5.081 4.340 -0.000 0.000 0.295 107 R C -1.867 174.101 176.300 -0.553 0.000 0.963 107 R CA -0.349 55.579 56.100 -0.287 0.000 0.883 107 R CB 0.990 31.203 30.300 -0.145 0.000 1.171 107 R HN 0.589 nan 8.270 nan 0.000 0.450 108 F N 0.370 120.362 119.950 0.069 0.000 2.631 108 F HA 0.242 4.769 4.527 -0.001 0.000 0.328 108 F C 0.241 176.067 175.800 0.045 0.000 1.067 108 F CA -0.872 57.171 58.000 0.071 0.000 0.969 108 F CB 0.954 39.999 39.000 0.075 0.000 1.332 108 F HN 0.426 nan 8.300 nan 0.000 0.490 109 D N 2.321 122.866 120.400 0.241 0.000 2.531 109 D HA 0.011 4.650 4.640 -0.000 0.000 0.239 109 D C -1.776 174.604 176.300 0.134 0.000 1.144 109 D CA -1.018 53.069 54.000 0.144 0.000 0.869 109 D CB 1.263 42.136 40.800 0.121 0.000 1.160 109 D HN 0.125 nan 8.370 nan 0.000 0.484 110 P HA -0.143 nan 4.420 nan 0.000 0.219 110 P C 1.102 178.429 177.300 0.045 0.000 1.146 110 P CA 0.677 63.819 63.100 0.069 0.000 0.808 110 P CB 0.119 31.846 31.700 0.045 0.000 0.779 111 E N 0.855 121.080 120.200 0.042 0.000 2.209 111 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 111 E C 1.360 177.969 176.600 0.015 0.000 0.993 111 E CA 1.199 57.615 56.400 0.028 0.000 0.819 111 E CB -0.249 29.470 29.700 0.032 0.000 0.745 111 E HN 0.343 nan 8.360 nan 0.000 0.477 112 E N -0.105 120.104 120.200 0.015 0.000 2.481 112 E HA 0.105 4.455 4.350 -0.000 0.000 0.195 112 E C 0.263 176.778 176.600 -0.141 0.000 1.047 112 E CA -0.209 56.167 56.400 -0.039 0.000 0.867 112 E CB 0.298 29.987 29.700 -0.019 0.000 0.858 112 E HN 0.250 nan 8.360 nan 0.000 0.513 113 L N 0.949 122.117 121.223 -0.092 0.000 2.375 113 L HA 0.323 4.663 4.340 -0.000 0.000 0.271 113 L C 0.415 177.225 176.870 -0.099 0.000 1.107 113 L CA -0.846 53.910 54.840 -0.140 0.000 0.806 113 L CB 0.945 42.979 42.059 -0.041 0.000 1.146 113 L HN -0.027 nan 8.230 nan 0.000 0.447 114 A N 3.539 126.294 122.820 -0.109 0.000 2.445 114 A HA 0.270 4.590 4.320 -0.000 0.000 0.242 114 A C -1.669 175.922 177.584 0.012 0.000 1.075 114 A CA -0.955 51.084 52.037 0.002 0.000 0.777 114 A CB -0.084 18.961 19.000 0.074 0.000 1.013 114 A HN 0.613 nan 8.150 nan 0.000 0.493 115 P HA -0.168 nan 4.420 nan 0.000 0.217 115 P C 1.241 178.539 177.300 -0.004 0.000 1.150 115 P CA 1.542 64.644 63.100 0.003 0.000 0.832 115 P CB 0.132 31.836 31.700 0.007 0.000 0.787 116 E N -0.304 119.911 120.200 0.026 0.000 2.265 116 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 116 E C 1.442 178.094 176.600 0.086 0.000 0.996 116 E CA 0.817 57.246 56.400 0.048 0.000 0.832 116 E CB -0.139 29.610 29.700 0.081 0.000 0.756 116 E HN 0.024 nan 8.360 nan 0.000 0.491 117 V N 0.561 120.521 119.914 0.075 0.000 2.575 117 V HA -0.009 4.111 4.120 -0.000 0.000 0.242 117 V C 2.360 178.480 176.094 0.043 0.000 1.045 117 V CA 1.223 63.586 62.300 0.105 0.000 1.065 117 V CB -0.113 31.764 31.823 0.089 0.000 0.717 117 V HN 0.399 nan 8.190 nan 0.000 0.467 118 A N -0.041 122.778 122.820 -0.003 0.000 1.940 118 A HA -0.322 3.998 4.320 -0.000 0.000 0.219 118 A C 2.123 179.659 177.584 -0.080 0.000 1.176 118 A CA 2.278 54.300 52.037 -0.024 0.000 0.631 118 A CB -0.569 18.418 19.000 -0.022 0.000 0.814 118 A HN 0.547 nan 8.150 nan 0.000 0.446 119 Q N -0.408 119.291 119.800 -0.169 0.000 2.234 119 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 119 Q C 1.167 176.904 176.000 -0.438 0.000 0.980 119 Q CA 1.987 57.585 55.803 -0.341 0.000 0.869 119 Q CB -0.330 28.085 28.738 -0.538 0.000 0.912 119 Q HN 0.805 nan 8.270 nan 0.000 0.436 120 H N -1.469 117.583 119.070 -0.030 0.000 2.672 120 H HA 0.519 5.075 4.556 -0.000 0.000 0.277 120 H C -0.266 175.022 175.328 -0.067 0.000 1.074 120 H CA 0.372 56.388 56.048 -0.054 0.000 1.173 120 H CB 0.205 29.925 29.762 -0.069 0.000 1.558 120 H HN 0.255 nan 8.280 nan 0.000 0.539 121 A N 1.090 123.920 122.820 0.017 0.000 2.256 121 A HA 0.777 5.097 4.320 -0.000 0.000 0.318 121 A C -0.240 177.342 177.584 -0.003 0.000 1.103 121 A CA -0.188 51.854 52.037 0.009 0.000 0.860 121 A CB 0.759 19.776 19.000 0.029 0.000 1.182 121 A HN 0.275 nan 8.150 nan 0.000 0.501 122 A N 0.526 123.346 122.820 -0.001 0.000 2.457 122 A HA 0.625 4.945 4.320 -0.000 0.000 0.283 122 A C -0.152 177.433 177.584 0.002 0.000 1.166 122 A CA -0.377 51.655 52.037 -0.007 0.000 0.740 122 A CB 0.264 19.253 19.000 -0.019 0.000 1.181 122 A HN 0.961 nan 8.150 nan 0.000 0.446 123 E N 1.242 121.446 120.200 0.006 0.000 2.360 123 E HA -0.263 4.087 4.350 -0.000 0.000 0.238 123 E C 1.111 177.729 176.600 0.029 0.000 1.186 123 E CA 1.945 58.353 56.400 0.013 0.000 0.719 123 E CB -1.506 28.196 29.700 0.004 0.000 1.236 123 E HN 2.292 nan 8.360 nan 0.000 0.386 124 G N -1.875 106.954 108.800 0.049 0.000 2.179 124 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 124 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 124 G C 0.427 175.394 174.900 0.112 0.000 0.977 124 G CA 0.237 45.396 45.100 0.098 0.000 0.641 124 G HN 0.377 nan 8.290 nan 0.000 0.533 125 V N 1.738 121.684 119.914 0.053 0.000 2.530 125 V HA 0.558 4.677 4.120 -0.000 0.000 0.282 125 V C 0.940 177.063 176.094 0.048 0.000 1.048 125 V CA -0.042 62.278 62.300 0.033 0.000 0.997 125 V CB 1.368 33.183 31.823 -0.014 0.000 0.987 125 V HN 1.058 nan 8.190 nan 0.000 0.477 126 V N 2.236 122.200 119.914 0.084 0.000 2.769 126 V HA 1.049 5.169 4.120 -0.000 0.000 0.312 126 V C -0.131 175.932 176.094 -0.052 0.000 1.061 126 V CA -0.778 61.529 62.300 0.011 0.000 0.931 126 V CB 1.681 33.577 31.823 0.122 0.000 1.010 126 V HN 1.057 nan 8.190 nan 0.000 0.433 127 A N 2.805 125.484 122.820 -0.235 0.000 2.401 127 A HA 0.972 5.292 4.320 -0.000 0.000 0.310 127 A C -1.585 175.753 177.584 -0.410 0.000 1.075 127 A CA -0.662 51.259 52.037 -0.193 0.000 0.746 127 A CB 1.579 20.494 19.000 -0.142 0.000 1.277 127 A HN 0.999 nan 8.150 nan 0.000 0.425 128 Y N -0.118 120.183 120.300 0.002 0.000 2.588 128 Y HA 0.546 5.096 4.550 -0.000 0.000 0.343 128 Y C 0.762 176.682 175.900 0.034 0.000 1.065 128 Y CA -0.472 57.637 58.100 0.016 0.000 1.038 128 Y CB 2.104 40.516 38.460 -0.079 0.000 1.297 128 Y HN 0.699 nan 8.280 nan 0.000 0.467 129 S N 0.825 116.666 115.700 0.236 0.000 2.552 129 S HA 0.288 4.757 4.470 -0.000 0.000 0.289 129 S C 0.757 175.289 174.600 -0.114 0.000 1.304 129 S CA 0.303 58.502 58.200 -0.002 0.000 1.063 129 S CB 0.373 63.373 63.200 -0.334 0.000 0.848 129 S HN 0.824 nan 8.310 nan 0.000 0.499 130 A N 4.787 127.531 122.820 -0.128 0.000 2.379 130 A HA 0.388 4.708 4.320 -0.000 0.000 0.236 130 A C 0.162 177.664 177.584 -0.136 0.000 1.272 130 A CA -0.294 51.642 52.037 -0.167 0.000 0.886 130 A CB 0.112 19.031 19.000 -0.135 0.000 0.962 130 A HN 0.657 nan 8.150 nan 0.000 0.504 131 V N 0.679 120.509 119.914 -0.141 0.000 2.348 131 V HA 0.099 4.219 4.120 -0.000 0.000 0.270 131 V C 0.642 176.681 176.094 -0.090 0.000 1.037 131 V CA -1.103 61.143 62.300 -0.091 0.000 0.872 131 V CB 0.308 32.077 31.823 -0.089 0.000 1.002 131 V HN 0.451 nan 8.190 nan 0.000 0.464 132 C N 5.461 124.753 119.300 -0.013 0.000 2.596 132 C HA 0.091 4.551 4.460 -0.000 0.000 0.414 132 C C 2.231 177.282 174.990 0.101 0.000 1.396 132 C CA 0.700 59.772 59.018 0.091 0.000 1.698 132 C CB 0.144 28.002 27.740 0.198 0.000 2.572 132 C HN 1.087 nan 8.230 nan 0.000 0.604 133 T N 1.877 116.531 114.554 0.166 0.000 3.118 133 T HA -0.079 4.271 4.350 -0.000 0.000 0.260 133 T C 1.482 176.274 174.700 0.154 0.000 1.139 133 T CA 1.519 63.692 62.100 0.121 0.000 1.085 133 T CB -0.482 68.462 68.868 0.126 0.000 0.934 133 T HN 0.940 nan 8.240 nan 0.000 0.518 134 H N 1.212 120.337 119.070 0.092 0.000 2.281 134 H HA 0.223 4.779 4.556 -0.000 0.000 0.310 134 H C 1.020 176.372 175.328 0.040 0.000 1.052 134 H CA 1.022 57.100 56.048 0.051 0.000 1.331 134 H CB -0.035 29.765 29.762 0.062 0.000 1.419 134 H HN 0.331 nan 8.280 nan 0.000 0.518 135 L N -0.093 120.967 121.223 -0.270 0.000 3.229 135 L HA 0.259 4.598 4.340 -0.000 0.000 0.286 135 L C 0.922 177.763 176.870 -0.049 0.000 1.239 135 L CA 0.451 55.138 54.840 -0.256 0.000 1.035 135 L CB 1.613 43.432 42.059 -0.401 0.000 1.408 135 L HN 0.799 nan 8.230 nan 0.000 0.593 136 G N -0.470 108.337 108.800 0.011 0.000 2.157 136 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 136 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 136 G C 0.401 175.321 174.900 0.034 0.000 0.982 136 G CA -0.053 45.057 45.100 0.015 0.000 0.650 136 G HN 0.318 nan 8.290 nan 0.000 0.527 137 c N 1.689 120.326 118.600 0.062 0.000 2.703 137 c HA 0.410 4.980 4.570 -0.000 0.000 0.411 137 c C 1.416 175.540 174.090 0.057 0.000 1.290 137 c CA -0.703 55.662 56.329 0.060 0.000 2.054 137 c CB -0.258 42.291 42.510 0.066 0.000 2.732 137 c HN 0.412 nan 8.230 nan 0.000 0.650 138 I N 3.151 123.753 120.570 0.054 0.000 2.556 138 I HA 0.058 4.227 4.170 -0.000 0.000 0.284 138 I C 0.400 176.562 176.117 0.075 0.000 1.114 138 I CA 0.229 61.559 61.300 0.051 0.000 1.418 138 I CB 0.178 38.216 38.000 0.063 0.000 1.394 138 I HN 0.329 nan 8.210 nan 0.000 0.552 139 V N 7.096 127.040 119.914 0.049 0.000 2.287 139 V HA 0.054 4.174 4.120 -0.000 0.000 0.246 139 V C 1.289 177.486 176.094 0.171 0.000 1.165 139 V CA 0.144 62.497 62.300 0.089 0.000 1.088 139 V CB -0.241 31.569 31.823 -0.022 0.000 1.242 139 V HN 0.961 nan 8.190 nan 0.000 0.497 140 S N 2.391 118.245 115.700 0.255 0.000 2.523 140 S HA 0.261 4.731 4.470 -0.000 0.000 0.217 140 S C 0.487 175.331 174.600 0.407 0.000 0.996 140 S CA -0.393 58.012 58.200 0.341 0.000 0.921 140 S CB 0.219 63.534 63.200 0.192 0.000 0.829 140 S HN 0.682 nan 8.310 nan 0.000 0.495 141 Q N 0.207 120.253 119.800 0.409 0.000 2.241 141 Q HA 0.422 4.762 4.340 -0.000 0.000 0.262 141 Q C -1.442 174.837 176.000 0.466 0.000 1.014 141 Q CA -0.855 55.132 55.803 0.307 0.000 0.885 141 Q CB 1.618 30.473 28.738 0.195 0.000 1.311 141 Q HN 0.610 nan 8.270 nan 0.000 0.461 142 W N 1.916 123.246 121.300 0.050 0.000 2.606 142 W HA 0.534 5.194 4.660 -0.000 0.000 0.332 142 W C -1.636 174.936 176.519 0.088 0.000 1.052 142 W CA -0.769 56.622 57.345 0.077 0.000 1.223 142 W CB 1.296 30.673 29.460 -0.139 0.000 1.383 142 W HN 0.338 nan 8.180 nan 0.000 0.524 143 V N 7.056 126.718 119.914 -0.420 0.000 2.293 143 V HA 0.176 4.296 4.120 -0.000 0.000 0.275 143 V C 1.045 176.630 176.094 -0.847 0.000 1.021 143 V CA 0.054 62.093 62.300 -0.436 0.000 0.815 143 V CB 0.216 31.889 31.823 -0.251 0.000 1.025 143 V HN 0.815 nan 8.190 nan 0.000 0.448 144 A N 3.985 126.442 122.820 -0.605 0.000 1.908 144 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 144 A C 1.845 179.290 177.584 -0.231 0.000 1.181 144 A CA 2.159 53.960 52.037 -0.393 0.000 0.627 144 A CB -0.278 18.729 19.000 0.012 0.000 0.818 144 A HN 0.890 nan 8.150 nan 0.000 0.445 145 D N -0.896 119.403 120.400 -0.167 0.000 2.347 145 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 145 D C 1.185 177.427 176.300 -0.097 0.000 0.976 145 D CA 0.929 54.878 54.000 -0.084 0.000 0.884 145 D CB -0.279 40.489 40.800 -0.054 0.000 0.915 145 D HN 0.532 nan 8.370 nan 0.000 0.526 146 E N 0.184 120.280 120.200 -0.173 0.000 2.511 146 E HA 0.025 4.375 4.350 -0.000 0.000 0.209 146 E C -0.270 176.234 176.600 -0.161 0.000 0.986 146 E CA -0.143 56.177 56.400 -0.134 0.000 0.974 146 E CB 0.482 30.105 29.700 -0.128 0.000 1.030 146 E HN 0.364 nan 8.360 nan 0.000 0.490 147 E N 0.397 120.398 120.200 -0.331 0.000 2.252 147 E HA -0.203 4.146 4.350 -0.000 0.000 0.218 147 E C -0.555 175.903 176.600 -0.236 0.000 1.253 147 E CA 0.371 56.560 56.400 -0.352 0.000 0.705 147 E CB -1.129 28.718 29.700 0.245 0.000 1.172 147 E HN 0.252 nan 8.360 nan 0.000 0.369 148 A N 0.171 122.715 122.820 -0.460 0.000 2.469 148 A HA 0.870 5.190 4.320 -0.000 0.000 0.299 148 A C -0.541 177.099 177.584 0.094 0.000 1.098 148 A CA -0.002 51.986 52.037 -0.080 0.000 0.737 148 A CB 1.794 20.744 19.000 -0.084 0.000 1.312 148 A HN 0.417 nan 8.150 nan 0.000 0.414 149 A N 0.388 123.347 122.820 0.232 0.000 2.290 149 A HA 0.630 4.950 4.320 -0.000 0.000 0.310 149 A C -0.765 176.988 177.584 0.283 0.000 1.202 149 A CA -0.319 51.921 52.037 0.339 0.000 0.837 149 A CB 0.378 19.383 19.000 0.007 0.000 1.139 149 A HN 1.629 nan 8.150 nan 0.000 0.509 150 L N 3.281 124.681 121.223 0.295 0.000 2.322 150 L HA 0.601 4.940 4.340 -0.000 0.000 0.281 150 L C -0.454 176.543 176.870 0.213 0.000 1.014 150 L CA -0.438 54.520 54.840 0.196 0.000 0.815 150 L CB 1.358 43.499 42.059 0.136 0.000 1.247 150 L HN 0.729 nan 8.230 nan 0.000 0.421 151 C N 7.993 127.402 119.300 0.182 0.000 2.325 151 C HA 0.541 5.001 4.460 -0.000 0.000 0.347 151 C C -1.027 174.020 174.990 0.095 0.000 1.263 151 C CA -1.368 57.748 59.018 0.163 0.000 1.806 151 C CB 0.531 28.395 27.740 0.206 0.000 2.405 151 C HN 0.838 nan 8.230 nan 0.000 0.537 152 P HA 0.029 nan 4.420 nan 0.000 0.233 152 P C 1.371 178.644 177.300 -0.045 0.000 1.167 152 P CA 0.891 64.006 63.100 0.026 0.000 0.770 152 P CB -0.061 31.660 31.700 0.035 0.000 0.837 153 c N -0.574 117.973 118.600 -0.089 0.000 2.508 153 c HA -0.046 4.524 4.570 -0.000 0.000 0.280 153 c C 1.860 175.598 174.090 -0.587 0.000 1.262 153 c CA 1.140 57.257 56.329 -0.353 0.000 1.706 153 c CB -1.898 40.416 42.510 -0.326 0.000 2.078 153 c HN 0.391 nan 8.230 nan 0.000 0.480 154 H N -1.531 117.596 119.070 0.096 0.000 2.885 154 H HA 0.386 4.941 4.556 -0.001 0.000 0.254 154 H C 1.212 176.534 175.328 -0.010 0.000 1.185 154 H CA 0.605 56.683 56.048 0.050 0.000 1.029 154 H CB -0.098 29.706 29.762 0.069 0.000 1.743 154 H HN 0.434 nan 8.280 nan 0.000 0.632 155 G N 0.693 109.528 108.800 0.058 0.000 2.132 155 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.234 155 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.234 155 G C 0.742 175.625 174.900 -0.029 0.000 0.989 155 G CA -0.131 44.977 45.100 0.014 0.000 0.676 155 G HN 0.752 nan 8.290 nan 0.000 0.522 156 G N -0.837 107.947 108.800 -0.027 0.000 2.380 156 G HA2 0.542 4.502 3.960 -0.000 0.000 0.242 156 G HA3 0.542 4.502 3.960 -0.000 0.000 0.242 156 G C -0.090 174.691 174.900 -0.198 0.000 1.298 156 G CA 0.554 45.554 45.100 -0.165 0.000 0.878 156 G HN 1.111 nan 8.290 nan 0.000 0.542 157 V N 3.118 122.827 119.914 -0.342 0.000 2.577 157 V HA 0.379 4.499 4.120 -0.000 0.000 0.303 157 V C -1.165 174.716 176.094 -0.355 0.000 1.042 157 V CA -0.782 61.391 62.300 -0.212 0.000 0.872 157 V CB 1.516 33.268 31.823 -0.119 0.000 0.998 157 V HN 0.683 nan 8.190 nan 0.000 0.423 158 Y N 1.737 121.996 120.300 -0.067 0.000 2.341 158 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 158 Y C 0.192 176.024 175.900 -0.113 0.000 0.965 158 Y CA -0.849 57.183 58.100 -0.113 0.000 1.108 158 Y CB 1.472 39.828 38.460 -0.173 0.000 1.180 158 Y HN 0.575 nan 8.280 nan 0.000 0.458 159 D N 4.247 124.668 120.400 0.034 0.000 2.422 159 D HA 0.131 4.770 4.640 -0.000 0.000 0.227 159 D C 0.703 176.999 176.300 -0.007 0.000 1.190 159 D CA 0.280 54.298 54.000 0.030 0.000 0.905 159 D CB 0.678 41.515 40.800 0.061 0.000 1.034 159 D HN 0.668 nan 8.370 nan 0.000 0.507 160 L N 3.105 124.326 121.223 -0.003 0.000 2.141 160 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 160 L C 2.366 179.227 176.870 -0.015 0.000 1.094 160 L CA 0.680 55.530 54.840 0.015 0.000 0.763 160 L CB -0.141 42.130 42.059 0.355 0.000 0.908 160 L HN 0.299 nan 8.230 nan 0.000 0.437 161 R N -0.636 119.649 120.500 -0.359 0.000 2.148 161 R HA -0.095 4.245 4.340 -0.000 0.000 0.227 161 R C 0.427 176.398 176.300 -0.549 0.000 1.103 161 R CA 0.873 56.571 56.100 -0.671 0.000 0.983 161 R CB -0.113 29.612 30.300 -0.958 0.000 0.874 161 R HN 0.469 nan 8.270 nan 0.000 0.451 162 H N -1.195 117.840 119.070 -0.058 0.000 2.507 162 H HA 0.258 4.814 4.556 -0.000 0.000 0.271 162 H C 0.430 175.784 175.328 0.043 0.000 1.224 162 H CA 0.217 56.260 56.048 -0.008 0.000 1.000 162 H CB 0.923 30.666 29.762 -0.031 0.000 1.663 162 H HN 0.316 nan 8.280 nan 0.000 0.548 163 G N 0.894 109.806 108.800 0.186 0.000 2.198 163 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.260 163 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.260 163 G C 0.849 175.823 174.900 0.123 0.000 1.025 163 G CA 0.148 45.407 45.100 0.266 0.000 0.769 163 G HN 1.138 nan 8.290 nan 0.000 0.507 164 A N -1.583 121.155 122.820 -0.137 0.000 2.832 164 A HA -0.204 4.116 4.320 -0.000 0.000 0.280 164 A C 0.925 178.538 177.584 0.048 0.000 1.464 164 A CA 2.496 54.390 52.037 -0.240 0.000 0.804 164 A CB -1.787 16.828 19.000 -0.641 0.000 1.020 164 A HN 2.244 nan 8.150 nan 0.000 0.563 165 Q N -0.093 119.737 119.800 0.050 0.000 2.304 165 Q HA 0.294 4.634 4.340 -0.000 0.000 0.301 165 Q C 0.056 176.047 176.000 -0.015 0.000 1.063 165 Q CA 0.428 56.252 55.803 0.036 0.000 0.947 165 Q CB 0.464 29.216 28.738 0.025 0.000 1.201 165 Q HN 0.676 nan 8.270 nan 0.000 0.389 166 V N 7.548 127.423 119.914 -0.066 0.000 2.439 166 V HA -0.000 4.119 4.120 -0.000 0.000 0.271 166 V C 0.997 176.996 176.094 -0.158 0.000 1.040 166 V CA 0.405 62.582 62.300 -0.206 0.000 1.002 166 V CB 0.173 31.858 31.823 -0.229 0.000 1.000 166 V HN 0.825 nan 8.190 nan 0.000 0.477 167 I N 1.955 122.420 120.570 -0.174 0.000 4.082 167 I HA 0.765 4.935 4.170 -0.000 0.000 0.337 167 I C 0.580 176.620 176.117 -0.128 0.000 1.352 167 I CA 0.048 61.273 61.300 -0.126 0.000 1.097 167 I CB 0.469 38.410 38.000 -0.099 0.000 1.048 167 I HN 0.528 nan 8.210 nan 0.000 0.393 168 A N 0.654 123.376 122.820 -0.164 0.000 2.612 168 A HA 0.755 5.074 4.320 -0.000 0.000 0.293 168 A C 0.019 177.498 177.584 -0.176 0.000 1.075 168 A CA -0.117 51.836 52.037 -0.140 0.000 0.680 168 A CB 0.547 19.482 19.000 -0.109 0.000 1.279 168 A HN 1.012 nan 8.150 nan 0.000 0.411 169 G N 0.574 109.288 108.800 -0.143 0.000 2.782 169 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.228 169 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.228 169 G C -1.623 173.154 174.900 -0.205 0.000 1.372 169 G CA 0.067 45.073 45.100 -0.157 0.000 0.862 169 G HN 1.051 nan 8.290 nan 0.000 0.547 170 P HA 0.193 nan 4.420 nan 0.000 0.249 170 P C -2.070 175.064 177.300 -0.277 0.000 1.229 170 P CA -0.016 62.862 63.100 -0.370 0.000 0.788 170 P CB -0.415 30.829 31.700 -0.761 0.000 1.072 171 P HA 0.010 nan 4.420 nan 0.000 0.261 171 P C -1.665 175.620 177.300 -0.024 0.000 1.183 171 P CA -0.498 62.591 63.100 -0.019 0.000 0.761 171 P CB -0.287 31.370 31.700 -0.072 0.000 0.785 172 P HA -0.008 nan 4.420 nan 0.000 0.245 172 P C -0.093 177.222 177.300 0.025 0.000 1.206 172 P CA 0.900 64.010 63.100 0.016 0.000 0.781 172 P CB 0.583 32.303 31.700 0.034 0.000 0.994 173 R N -1.513 119.021 120.500 0.057 0.000 2.690 173 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 173 R C -3.420 172.964 176.300 0.141 0.000 1.037 173 R CA -2.084 54.057 56.100 0.070 0.000 0.877 173 R CB 0.030 30.362 30.300 0.054 0.000 1.255 173 R HN -0.301 nan 8.270 nan 0.000 0.467 174 P HA 0.023 nan 4.420 nan 0.000 0.272 174 P C 0.297 177.659 177.300 0.103 0.000 1.223 174 P CA -0.490 62.728 63.100 0.196 0.000 0.784 174 P CB 0.563 32.337 31.700 0.124 0.000 0.923 175 V N -0.094 119.776 119.914 -0.074 0.000 2.763 175 V HA 0.185 4.304 4.120 -0.000 0.000 0.306 175 V C -2.060 174.045 176.094 0.019 0.000 1.059 175 V CA -1.473 60.717 62.300 -0.183 0.000 1.138 175 V CB -0.771 30.775 31.823 -0.461 0.000 0.940 175 V HN 0.480 nan 8.190 nan 0.000 0.489 176 P HA 0.185 nan 4.420 nan 0.000 0.275 176 P C -0.672 176.794 177.300 0.277 0.000 1.227 176 P CA -0.210 62.964 63.100 0.122 0.000 0.781 176 P CB 0.809 32.527 31.700 0.030 0.000 0.906 177 Q N 1.569 121.492 119.800 0.205 0.000 2.340 177 Q HA 0.317 4.657 4.340 -0.000 0.000 0.249 177 Q C -1.025 174.945 176.000 -0.051 0.000 0.957 177 Q CA -0.602 55.150 55.803 -0.085 0.000 0.882 177 Q CB 0.551 29.161 28.738 -0.213 0.000 1.235 177 Q HN 0.327 nan 8.270 nan 0.000 0.439 178 L N 6.492 127.613 121.223 -0.171 0.000 2.276 178 L HA 0.505 4.844 4.340 -0.000 0.000 0.286 178 L C -2.488 174.243 176.870 -0.232 0.000 1.024 178 L CA -2.064 52.631 54.840 -0.241 0.000 0.826 178 L CB 1.388 43.250 42.059 -0.329 0.000 1.211 178 L HN 0.541 nan 8.230 nan 0.000 0.422 179 P HA 0.198 nan 4.420 nan 0.000 0.268 179 P C -1.234 176.009 177.300 -0.096 0.000 1.205 179 P CA -0.086 62.967 63.100 -0.078 0.000 0.771 179 P CB 0.902 32.596 31.700 -0.009 0.000 0.858 180 V N 0.946 120.824 119.914 -0.061 0.000 3.001 180 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 180 V C -0.405 175.663 176.094 -0.043 0.000 1.099 180 V CA -1.095 61.164 62.300 -0.069 0.000 0.989 180 V CB 2.357 34.132 31.823 -0.081 0.000 1.040 180 V HN 0.665 nan 8.190 nan 0.000 0.434 181 R N 1.069 121.541 120.500 -0.046 0.000 2.799 181 R HA 0.911 5.250 4.340 -0.000 0.000 0.270 181 R C -1.981 174.297 176.300 -0.037 0.000 1.010 181 R CA -0.885 55.194 56.100 -0.035 0.000 0.916 181 R CB 2.175 32.457 30.300 -0.030 0.000 1.228 181 R HN 0.504 nan 8.270 nan 0.000 0.469 182 V N 0.787 120.684 119.914 -0.029 0.000 2.417 182 V HA 0.373 4.492 4.120 -0.000 0.000 0.291 182 V C -0.537 175.543 176.094 -0.023 0.000 1.024 182 V CA -0.515 61.769 62.300 -0.027 0.000 0.861 182 V CB 1.316 33.126 31.823 -0.022 0.000 0.985 182 V HN 0.875 nan 8.190 nan 0.000 0.436 183 E N 3.485 123.672 120.200 -0.023 0.000 2.255 183 E HA 0.383 4.732 4.350 -0.000 0.000 0.256 183 E C -0.845 175.746 176.600 -0.015 0.000 0.887 183 E CA -0.484 55.905 56.400 -0.018 0.000 0.782 183 E CB 0.905 30.593 29.700 -0.020 0.000 1.214 183 E HN 0.698 nan 8.360 nan 0.000 0.417 184 D N 3.836 124.229 120.400 -0.012 0.000 2.772 184 D HA -0.206 4.433 4.640 -0.000 0.000 0.233 184 D C 0.771 177.066 176.300 -0.008 0.000 1.143 184 D CA 1.796 55.791 54.000 -0.008 0.000 0.700 184 D CB -1.338 39.457 40.800 -0.007 0.000 1.076 184 D HN 0.981 nan 8.370 nan 0.000 0.430 185 G N -2.525 106.269 108.800 -0.010 0.000 2.179 185 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 185 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 185 G C 0.383 175.275 174.900 -0.013 0.000 0.977 185 G CA 0.323 45.418 45.100 -0.009 0.000 0.641 185 G HN 0.650 nan 8.290 nan 0.000 0.533 186 V N 2.487 122.390 119.914 -0.018 0.000 2.472 186 V HA 0.547 4.666 4.120 -0.000 0.000 0.290 186 V C 0.877 176.946 176.094 -0.042 0.000 1.037 186 V CA -1.123 61.160 62.300 -0.028 0.000 0.908 186 V CB 1.770 33.579 31.823 -0.023 0.000 0.985 186 V HN 0.224 nan 8.190 nan 0.000 0.454 187 L N 5.080 126.267 121.223 -0.061 0.000 2.360 187 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 187 L C -0.120 176.707 176.870 -0.072 0.000 1.121 187 L CA 0.533 55.329 54.840 -0.072 0.000 0.845 187 L CB 1.135 43.135 42.059 -0.098 0.000 1.143 187 L HN 0.395 nan 8.230 nan 0.000 0.452 188 V N 2.480 122.354 119.914 -0.067 0.000 2.735 188 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 188 V C 0.317 176.361 176.094 -0.083 0.000 1.061 188 V CA -1.153 61.107 62.300 -0.067 0.000 0.913 188 V CB 1.972 33.764 31.823 -0.051 0.000 1.005 188 V HN 0.889 nan 8.190 nan 0.000 0.428 189 A N 2.656 125.417 122.820 -0.099 0.000 2.492 189 A HA 0.582 4.902 4.320 -0.000 0.000 0.254 189 A C 1.019 178.541 177.584 -0.103 0.000 1.091 189 A CA 0.528 52.487 52.037 -0.130 0.000 0.768 189 A CB 0.429 19.329 19.000 -0.166 0.000 1.028 189 A HN 1.470 nan 8.150 nan 0.000 0.498 190 A N 2.432 125.194 122.820 -0.097 0.000 2.348 190 A HA 0.580 4.900 4.320 -0.000 0.000 0.224 190 A C 0.960 178.508 177.584 -0.060 0.000 1.227 190 A CA 0.822 52.822 52.037 -0.062 0.000 0.885 190 A CB -0.252 18.725 19.000 -0.038 0.000 0.933 190 A HN 2.027 nan 8.150 nan 0.000 0.506 191 G N -1.169 107.573 108.800 -0.096 0.000 2.441 191 G HA2 0.439 4.398 3.960 -0.000 0.000 0.294 191 G HA3 0.439 4.398 3.960 -0.000 0.000 0.294 191 G C -1.430 173.383 174.900 -0.146 0.000 1.393 191 G CA -0.684 44.364 45.100 -0.088 0.000 0.796 191 G HN -0.025 nan 8.290 nan 0.000 0.494 192 E N -0.444 119.689 120.200 -0.111 0.000 2.371 192 E HA 0.356 4.706 4.350 -0.000 0.000 0.257 192 E C -0.167 176.354 176.600 -0.132 0.000 1.134 192 E CA -0.261 56.066 56.400 -0.121 0.000 0.919 192 E CB 0.614 30.302 29.700 -0.020 0.000 1.025 192 E HN 0.250 nan 8.360 nan 0.000 0.438 193 F N 0.606 120.520 119.950 -0.061 0.000 2.628 193 F HA -0.110 4.416 4.527 -0.001 0.000 0.362 193 F C 1.775 177.526 175.800 -0.082 0.000 1.148 193 F CA 0.387 58.343 58.000 -0.074 0.000 1.352 193 F CB 0.042 39.012 39.000 -0.049 0.000 1.081 193 F HN 0.327 nan 8.300 nan 0.000 0.605 194 L N 1.897 123.180 121.223 0.099 0.000 2.552 194 L HA 0.194 4.534 4.340 -0.000 0.000 0.227 194 L C 1.132 178.022 176.870 0.033 0.000 1.146 194 L CA 0.565 55.400 54.840 -0.008 0.000 0.858 194 L CB -0.825 41.158 42.059 -0.126 0.000 0.969 194 L HN 0.780 nan 8.230 nan 0.000 0.451 195 G N -1.737 107.103 108.800 0.066 0.000 2.606 195 G HA2 0.440 4.400 3.960 -0.000 0.000 0.300 195 G HA3 0.440 4.400 3.960 -0.000 0.000 0.300 195 G C -3.017 171.881 174.900 -0.004 0.000 1.360 195 G CA -0.780 44.337 45.100 0.029 0.000 0.783 195 G HN -0.348 nan 8.290 nan 0.000 0.484 196 P HA 0.381 nan 4.420 nan 0.000 0.268 196 P C -0.265 176.951 177.300 -0.141 0.000 1.205 196 P CA -0.309 62.754 63.100 -0.063 0.000 0.771 196 P CB 1.221 32.901 31.700 -0.035 0.000 0.858 197 V N 2.682 122.472 119.914 -0.208 0.000 2.539 197 V HA 0.608 4.728 4.120 -0.000 0.000 0.292 197 V C 1.030 177.026 176.094 -0.165 0.000 1.045 197 V CA 0.964 63.086 62.300 -0.297 0.000 0.945 197 V CB 0.366 31.912 31.823 -0.461 0.000 0.993 197 V HN 1.066 nan 8.190 nan 0.000 0.464 198 G N 3.973 112.687 108.800 -0.142 0.000 2.553 198 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 198 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 198 G C -0.293 174.581 174.900 -0.042 0.000 1.277 198 G CA -0.352 44.700 45.100 -0.080 0.000 0.910 198 G HN 1.045 nan 8.290 nan 0.000 0.576 199 V N 2.881 122.776 119.914 -0.032 0.000 2.415 199 V HA 0.380 4.500 4.120 -0.000 0.000 0.267 199 V C 0.487 176.568 176.094 -0.021 0.000 1.042 199 V CA 0.131 62.417 62.300 -0.023 0.000 1.000 199 V CB 1.022 32.824 31.823 -0.035 0.000 1.015 199 V HN 0.617 nan 8.190 nan 0.000 0.478 200 Q N 2.763 122.556 119.800 -0.012 0.000 2.204 200 Q HA 0.682 5.022 4.340 -0.000 0.000 0.254 200 Q C 0.498 176.495 176.000 -0.006 0.000 0.981 200 Q CA -0.501 55.296 55.803 -0.010 0.000 0.897 200 Q CB 1.892 30.627 28.738 -0.006 0.000 1.273 200 Q HN 0.784 nan 8.270 nan 0.000 0.464 201 A N 0.000 122.817 122.820 -0.005 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 201 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486