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 3f56_1_B DATA FIRST_RESID 48 DATA SEQUENCE ASQVEQIELR TYVFLDSLQP QLAAYXGTVS RGFLPIPGDS CLWXEVSPGX DATA SEQUENCE AVHRVTDIAL KASNVRLGQX IVERAFGSLA LYHKDQSTVL HSGDVVLDAI DATA SEQUENCE GSEVRKRTKP STSWTEVICA ITPDHAVLIN RQNRSGSXIQ SGXSXFILET DATA SEQUENCE EPAGYVLKAA NEAEKSANIT IIDVKAVGAF GRLTLAGKEG DVEEAAAAAI DATA SEQUENCE RAIDQISNY 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 48 A HA 0.000 nan 4.320 nan 0.000 0.244 48 A C 0.000 177.585 177.584 0.002 0.000 1.274 48 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 48 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 49 S N 1.792 117.494 115.700 0.004 0.000 2.554 49 S HA 0.173 4.642 4.470 -0.000 0.000 0.290 49 S C 0.413 175.018 174.600 0.007 0.000 1.309 49 S CA 0.421 58.626 58.200 0.007 0.000 1.047 49 S CB 0.226 63.432 63.200 0.011 0.000 0.828 49 S HN 0.710 nan 8.310 nan 0.000 0.509 50 Q N 0.559 120.364 119.800 0.008 0.000 2.215 50 Q HA 0.358 4.697 4.340 -0.000 0.000 0.256 50 Q C 1.486 177.492 176.000 0.009 0.000 0.972 50 Q CA -0.733 55.074 55.803 0.007 0.000 0.889 50 Q CB 1.131 29.873 28.738 0.007 0.000 1.281 50 Q HN 0.574 nan 8.270 nan 0.000 0.456 51 V N -1.784 118.134 119.914 0.008 0.000 2.594 51 V HA -0.203 3.917 4.120 -0.000 0.000 0.253 51 V C 1.933 178.033 176.094 0.010 0.000 1.069 51 V CA 2.103 64.408 62.300 0.009 0.000 1.082 51 V CB -1.542 30.285 31.823 0.005 0.000 0.680 51 V HN 0.905 nan 8.190 nan 0.000 0.469 52 E N 0.199 120.405 120.200 0.009 0.000 2.267 52 E HA -0.290 4.059 4.350 -0.000 0.000 0.197 52 E C 1.980 178.589 176.600 0.014 0.000 0.998 52 E CA 1.651 58.057 56.400 0.010 0.000 0.830 52 E CB -0.896 28.810 29.700 0.009 0.000 0.751 52 E HN 0.868 nan 8.360 nan 0.000 0.491 53 Q N -0.915 118.894 119.800 0.015 0.000 2.436 53 Q HA 0.182 4.522 4.340 -0.000 0.000 0.209 53 Q C 0.486 176.500 176.000 0.025 0.000 0.965 53 Q CA 0.054 55.869 55.803 0.020 0.000 0.910 53 Q CB 0.025 28.775 28.738 0.020 0.000 0.980 53 Q HN 0.559 nan 8.270 nan 0.000 0.491 54 I N 1.982 122.565 120.570 0.021 0.000 2.379 54 I HA 0.023 4.192 4.170 -0.000 0.000 0.290 54 I C 0.277 176.407 176.117 0.022 0.000 1.063 54 I CA -0.095 61.219 61.300 0.023 0.000 1.351 54 I CB 0.609 38.618 38.000 0.016 0.000 1.410 54 I HN 0.088 nan 8.210 nan 0.000 0.505 55 E N 6.845 127.060 120.200 0.025 0.000 2.167 55 E HA 0.178 4.528 4.350 -0.000 0.000 0.284 55 E C -0.895 175.707 176.600 0.004 0.000 1.016 55 E CA -0.945 55.464 56.400 0.016 0.000 0.817 55 E CB 1.312 31.021 29.700 0.014 0.000 1.080 55 E HN 0.422 nan 8.360 nan 0.000 0.397 56 L N 6.432 127.663 121.223 0.014 0.000 2.401 56 L HA 0.196 4.536 4.340 -0.000 0.000 0.283 56 L C 0.896 177.780 176.870 0.023 0.000 1.151 56 L CA 0.394 55.248 54.840 0.024 0.000 0.942 56 L CB -0.043 42.048 42.059 0.053 0.000 1.283 56 L HN 0.636 nan 8.230 nan 0.000 0.442 57 R N 1.342 121.821 120.500 -0.035 0.000 2.073 57 R HA 0.108 4.448 4.340 -0.000 0.000 0.229 57 R C -0.032 176.260 176.300 -0.014 0.000 1.120 57 R CA 1.071 57.130 56.100 -0.069 0.000 0.967 57 R CB 0.034 30.182 30.300 -0.254 0.000 0.862 57 R HN 0.547 nan 8.270 nan 0.000 0.436 58 T N -0.404 114.103 114.554 -0.078 0.000 2.921 58 T HA 0.314 4.664 4.350 -0.000 0.000 0.297 58 T C -1.732 172.976 174.700 0.013 0.000 1.013 58 T CA -0.536 61.428 62.100 -0.228 0.000 0.990 58 T CB 1.852 70.463 68.868 -0.429 0.000 1.023 58 T HN 0.095 nan 8.240 nan 0.000 0.447 59 Y N 2.714 123.010 120.300 -0.007 0.000 2.338 59 Y HA 0.677 5.227 4.550 -0.000 0.000 0.333 59 Y C -1.515 174.460 175.900 0.125 0.000 0.968 59 Y CA -0.688 57.450 58.100 0.063 0.000 1.123 59 Y CB 1.113 39.611 38.460 0.063 0.000 1.165 59 Y HN 0.470 nan 8.280 nan 0.000 0.452 60 V N 7.762 127.670 119.914 -0.009 0.000 2.668 60 V HA 0.319 4.438 4.120 -0.000 0.000 0.304 60 V C -1.486 174.647 176.094 0.065 0.000 1.071 60 V CA -0.846 61.532 62.300 0.129 0.000 0.894 60 V CB 1.810 33.681 31.823 0.079 0.000 1.008 60 V HN 0.644 nan 8.190 nan 0.000 0.425 61 F N 6.550 126.518 119.950 0.030 0.000 2.426 61 F HA 0.756 5.283 4.527 0.000 0.000 0.348 61 F C -1.093 174.741 175.800 0.057 0.000 1.124 61 F CA -0.772 57.244 58.000 0.027 0.000 1.008 61 F CB 1.362 40.416 39.000 0.089 0.000 1.139 61 F HN 0.284 nan 8.300 nan 0.000 0.452 62 L N 7.183 128.020 121.223 -0.643 0.000 2.262 62 L HA 0.240 4.580 4.340 -0.000 0.000 0.288 62 L C 1.069 177.438 176.870 -0.834 0.000 1.035 62 L CA -0.375 54.170 54.840 -0.492 0.000 0.820 62 L CB 0.798 42.714 42.059 -0.238 0.000 1.204 62 L HN 0.713 nan 8.230 nan 0.000 0.424 63 D N 0.602 120.685 120.400 -0.529 0.000 2.104 63 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 63 D C 0.526 176.724 176.300 -0.170 0.000 0.994 63 D CA 0.851 54.684 54.000 -0.279 0.000 0.830 63 D CB 0.291 41.125 40.800 0.056 0.000 0.959 63 D HN 0.315 nan 8.370 nan 0.000 0.452 64 S N -0.764 114.858 115.700 -0.129 0.000 2.706 64 S HA 0.385 4.855 4.470 -0.000 0.000 0.270 64 S C -0.828 173.725 174.600 -0.079 0.000 1.163 64 S CA -0.851 57.304 58.200 -0.076 0.000 1.042 64 S CB 0.233 63.414 63.200 -0.031 0.000 1.079 64 S HN 0.205 nan 8.310 nan 0.000 0.474 65 L N 4.929 126.100 121.223 -0.087 0.000 2.477 65 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 65 L C 0.791 177.625 176.870 -0.060 0.000 1.157 65 L CA -0.311 54.482 54.840 -0.079 0.000 0.889 65 L CB 0.455 42.452 42.059 -0.103 0.000 1.158 65 L HN 0.617 nan 8.230 nan 0.000 0.473 66 Q N 5.002 124.773 119.800 -0.048 0.000 2.443 66 Q HA 0.103 4.443 4.340 -0.000 0.000 0.232 66 Q C -1.482 174.500 176.000 -0.031 0.000 1.026 66 Q CA -1.659 54.122 55.803 -0.036 0.000 0.924 66 Q CB 0.238 28.957 28.738 -0.031 0.000 1.256 66 Q HN 0.329 nan 8.270 nan 0.000 0.519 67 P HA -0.149 nan 4.420 nan 0.000 0.215 67 P C 1.046 178.343 177.300 -0.005 0.000 1.157 67 P CA 1.554 64.643 63.100 -0.018 0.000 0.868 67 P CB 0.277 31.969 31.700 -0.014 0.000 0.788 68 Q N -1.203 118.597 119.800 -0.001 0.000 2.079 68 Q HA -0.142 4.197 4.340 -0.000 0.000 0.200 68 Q C 2.090 178.115 176.000 0.041 0.000 0.974 68 Q CA 0.988 56.801 55.803 0.018 0.000 0.840 68 Q CB -0.773 27.967 28.738 0.003 0.000 0.898 68 Q HN 0.149 nan 8.270 nan 0.000 0.430 69 L N 0.601 121.830 121.223 0.010 0.000 2.093 69 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 69 L C 2.135 179.039 176.870 0.057 0.000 1.085 69 L CA 1.849 56.703 54.840 0.024 0.000 0.755 69 L CB -0.732 41.312 42.059 -0.026 0.000 0.904 69 L HN 0.098 nan 8.230 nan 0.000 0.435 70 A N -0.393 122.428 122.820 0.003 0.000 1.883 70 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 70 A C 2.464 180.047 177.584 -0.002 0.000 1.186 70 A CA 1.948 53.963 52.037 -0.036 0.000 0.624 70 A CB -1.206 17.750 19.000 -0.074 0.000 0.822 70 A HN 0.555 nan 8.150 nan 0.000 0.444 71 A N -1.423 121.412 122.820 0.025 0.000 1.877 71 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 71 A C 1.423 179.045 177.584 0.063 0.000 1.186 71 A CA 1.186 53.242 52.037 0.033 0.000 0.620 71 A CB -0.755 18.268 19.000 0.038 0.000 0.822 71 A HN 0.637 nan 8.150 nan 0.000 0.443 75 T N 1.286 115.789 114.554 -0.085 0.000 2.708 75 T HA -0.062 4.287 4.350 -0.000 0.000 0.266 75 T C 2.264 176.872 174.700 -0.154 0.000 1.037 75 T CA 1.845 63.867 62.100 -0.130 0.000 1.146 75 T CB -0.151 68.601 68.868 -0.192 0.000 0.865 75 T HN 0.060 nan 8.240 nan 0.000 0.435 76 V N 0.808 120.585 119.914 -0.228 0.000 2.878 76 V HA 0.086 4.206 4.120 -0.000 0.000 0.250 76 V C 1.298 177.356 176.094 -0.060 0.000 1.075 76 V CA 0.654 62.826 62.300 -0.214 0.000 1.096 76 V CB 0.062 31.641 31.823 -0.407 0.000 0.724 76 V HN 0.292 nan 8.190 nan 0.000 0.467 77 S N -0.156 115.545 115.700 0.002 0.000 2.645 77 S HA 0.332 4.801 4.470 -0.000 0.000 0.266 77 S C 0.936 175.546 174.600 0.015 0.000 1.258 77 S CA -0.561 57.675 58.200 0.059 0.000 0.990 77 S CB 0.787 64.074 63.200 0.145 0.000 0.967 77 S HN 0.256 nan 8.310 nan 0.000 0.556 78 R N 0.509 121.012 120.500 0.005 0.000 2.362 78 R HA 0.257 4.597 4.340 -0.000 0.000 0.227 78 R C 0.913 177.165 176.300 -0.079 0.000 0.905 78 R CA -0.037 56.041 56.100 -0.037 0.000 1.067 78 R CB -0.169 30.110 30.300 -0.034 0.000 1.078 78 R HN 0.653 nan 8.270 nan 0.000 0.516 79 G N -0.170 108.600 108.800 -0.051 0.000 2.940 79 G HA2 0.378 4.338 3.960 -0.000 0.000 0.164 79 G HA3 0.378 4.338 3.960 -0.000 0.000 0.164 79 G C -0.805 174.015 174.900 -0.132 0.000 1.326 79 G CA -0.639 44.400 45.100 -0.101 0.000 1.020 79 G HN -0.010 nan 8.290 nan 0.000 0.586 80 F N 1.345 121.343 119.950 0.081 0.000 2.471 80 F HA 0.308 4.835 4.527 -0.000 0.000 0.365 80 F C 0.906 176.846 175.800 0.233 0.000 1.095 80 F CA -0.663 57.411 58.000 0.123 0.000 1.174 80 F CB 0.629 39.697 39.000 0.112 0.000 1.105 80 F HN 0.276 nan 8.300 nan 0.000 0.535 81 L N 4.657 126.031 121.223 0.253 0.000 2.506 81 L HA 0.370 4.710 4.340 -0.000 0.000 0.281 81 L C -2.455 174.456 176.870 0.068 0.000 1.228 81 L CA -1.455 53.485 54.840 0.167 0.000 0.850 81 L CB -0.749 41.346 42.059 0.061 0.000 1.110 81 L HN 0.257 nan 8.230 nan 0.000 0.496 82 P HA 0.394 nan 4.420 nan 0.000 0.284 82 P C -0.878 176.273 177.300 -0.248 0.000 1.258 82 P CA -0.525 62.256 63.100 -0.532 0.000 0.824 82 P CB 1.359 32.369 31.700 -1.149 0.000 1.038 83 I N 2.486 122.938 120.570 -0.196 0.000 2.440 83 I HA 0.278 4.448 4.170 -0.000 0.000 0.294 83 I C -2.131 173.910 176.117 -0.126 0.000 0.995 83 I CA -3.082 58.146 61.300 -0.120 0.000 1.306 83 I CB 0.267 38.214 38.000 -0.088 0.000 1.407 83 I HN 0.144 nan 8.210 nan 0.000 0.501 84 P HA 0.153 nan 4.420 nan 0.000 0.264 84 P C 0.832 178.092 177.300 -0.067 0.000 1.183 84 P CA 0.774 63.829 63.100 -0.075 0.000 0.763 84 P CB 0.543 32.214 31.700 -0.048 0.000 0.807 85 G N 1.893 110.653 108.800 -0.066 0.000 2.258 85 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.233 85 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.233 85 G C 0.083 174.951 174.900 -0.054 0.000 1.006 85 G CA -0.243 44.828 45.100 -0.049 0.000 0.620 85 G HN 0.513 nan 8.290 nan 0.000 0.511 86 D N 1.517 121.868 120.400 -0.082 0.000 2.478 86 D HA 0.446 5.086 4.640 -0.000 0.000 0.234 86 D C 0.822 177.091 176.300 -0.050 0.000 1.154 86 D CA 0.756 54.712 54.000 -0.073 0.000 0.874 86 D CB 0.893 41.606 40.800 -0.145 0.000 1.198 86 D HN 0.243 nan 8.370 nan 0.000 0.455 87 S N 0.416 116.124 115.700 0.013 0.000 2.601 87 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 87 S C -0.162 174.474 174.600 0.060 0.000 1.305 87 S CA -0.696 57.483 58.200 -0.035 0.000 1.022 87 S CB 1.076 64.320 63.200 0.074 0.000 0.940 87 S HN 0.575 nan 8.310 nan 0.000 0.525 88 C N 4.503 123.773 119.300 -0.051 0.000 2.481 88 C HA 0.725 5.184 4.460 -0.000 0.000 0.324 88 C C -1.123 173.882 174.990 0.025 0.000 1.170 88 C CA -0.845 58.262 59.018 0.147 0.000 1.361 88 C CB 0.028 27.943 27.740 0.292 0.000 1.977 88 C HN 0.817 nan 8.230 nan 0.000 0.459 89 L N 7.661 128.942 121.223 0.097 0.000 2.287 89 L HA 0.755 5.095 4.340 -0.000 0.000 0.287 89 L C -0.622 176.252 176.870 0.007 0.000 1.022 89 L CA -0.046 54.822 54.840 0.047 0.000 0.814 89 L CB 1.018 43.098 42.059 0.035 0.000 1.217 89 L HN 0.898 nan 8.230 nan 0.000 0.420 93 V N 0.125 119.996 119.914 -0.071 0.000 3.078 93 V HA 0.886 5.006 4.120 -0.000 0.000 0.311 93 V C -0.733 175.397 176.094 0.061 0.000 1.138 93 V CA -0.669 61.615 62.300 -0.026 0.000 1.007 93 V CB 1.892 33.702 31.823 -0.022 0.000 1.045 93 V HN 0.493 nan 8.190 nan 0.000 0.432 94 S N 2.900 118.647 115.700 0.078 0.000 2.513 94 S HA 0.792 5.262 4.470 -0.000 0.000 0.299 94 S C -2.733 171.923 174.600 0.094 0.000 1.087 94 S CA -1.439 56.864 58.200 0.173 0.000 1.012 94 S CB 2.045 65.377 63.200 0.221 0.000 1.044 94 S HN 0.907 nan 8.310 nan 0.000 0.485 95 P HA 0.235 nan 4.420 nan 0.000 0.272 95 P C 0.510 177.861 177.300 0.085 0.000 1.240 95 P CA -0.183 62.971 63.100 0.090 0.000 0.791 95 P CB -0.017 31.714 31.700 0.051 0.000 0.978 99 V N 1.039 120.917 119.914 -0.060 0.000 2.594 99 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 99 V C 2.209 178.203 176.094 -0.167 0.000 1.069 99 V CA 2.698 64.907 62.300 -0.153 0.000 1.082 99 V CB -0.915 30.764 31.823 -0.239 0.000 0.680 99 V HN 0.673 nan 8.190 nan 0.000 0.469 100 H N -0.097 118.947 119.070 -0.043 0.000 2.353 100 H HA -0.155 4.401 4.556 -0.001 0.000 0.300 100 H C 2.461 177.768 175.328 -0.035 0.000 1.090 100 H CA 2.114 58.140 56.048 -0.038 0.000 1.327 100 H CB -0.105 29.641 29.762 -0.027 0.000 1.383 100 H HN 0.409 nan 8.280 nan 0.000 0.508 101 R N 0.936 121.491 120.500 0.092 0.000 2.073 101 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 101 R C 2.332 178.634 176.300 0.003 0.000 1.134 101 R CA 1.303 57.426 56.100 0.038 0.000 0.952 101 R CB -0.267 30.049 30.300 0.027 0.000 0.850 101 R HN 0.013 nan 8.270 nan 0.000 0.433 102 V N 0.792 120.695 119.914 -0.018 0.000 2.282 102 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 102 V C 2.258 178.317 176.094 -0.058 0.000 1.057 102 V CA 2.437 64.710 62.300 -0.045 0.000 1.032 102 V CB -0.669 31.112 31.823 -0.069 0.000 0.645 102 V HN 0.514 nan 8.190 nan 0.000 0.447 103 T N -0.617 113.899 114.554 -0.065 0.000 2.708 103 T HA -0.235 4.115 4.350 -0.000 0.000 0.266 103 T C 1.724 176.405 174.700 -0.032 0.000 1.037 103 T CA 1.940 64.001 62.100 -0.066 0.000 1.146 103 T CB -0.377 68.447 68.868 -0.073 0.000 0.865 103 T HN 0.669 nan 8.240 nan 0.000 0.435 104 D N 0.545 120.942 120.400 -0.005 0.000 2.117 104 D HA -0.028 4.611 4.640 -0.000 0.000 0.198 104 D C 1.977 178.269 176.300 -0.014 0.000 0.982 104 D CA 0.806 54.807 54.000 0.001 0.000 0.828 104 D CB -0.264 40.545 40.800 0.015 0.000 0.967 104 D HN 0.366 nan 8.370 nan 0.000 0.464 105 I N 0.459 121.016 120.570 -0.021 0.000 2.202 105 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 105 I C 2.524 178.614 176.117 -0.046 0.000 1.091 105 I CA 0.989 62.271 61.300 -0.031 0.000 1.368 105 I CB -0.366 37.614 38.000 -0.032 0.000 1.058 105 I HN 0.064 nan 8.210 nan 0.000 0.410 106 A N 1.029 123.818 122.820 -0.052 0.000 1.865 106 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 106 A C 2.283 179.837 177.584 -0.050 0.000 1.191 106 A CA 1.705 53.705 52.037 -0.062 0.000 0.623 106 A CB -0.983 17.975 19.000 -0.070 0.000 0.826 106 A HN 0.402 nan 8.150 nan 0.000 0.444 107 L N -1.380 119.819 121.223 -0.040 0.000 2.156 107 L HA -0.097 4.242 4.340 -0.000 0.000 0.208 107 L C 2.405 179.261 176.870 -0.023 0.000 1.095 107 L CA 1.353 56.173 54.840 -0.033 0.000 0.770 107 L CB -0.274 41.769 42.059 -0.027 0.000 0.914 107 L HN 0.303 nan 8.230 nan 0.000 0.439 108 K N -0.094 120.294 120.400 -0.020 0.000 2.366 108 K HA 0.033 4.352 4.320 -0.000 0.000 0.198 108 K C 1.916 178.512 176.600 -0.006 0.000 1.044 108 K CA 0.777 57.057 56.287 -0.011 0.000 0.973 108 K CB 0.055 32.550 32.500 -0.009 0.000 0.767 108 K HN 0.239 nan 8.250 nan 0.000 0.475 109 A N 0.610 123.418 122.820 -0.019 0.000 2.178 109 A HA 0.070 4.390 4.320 -0.000 0.000 0.211 109 A C 0.725 178.345 177.584 0.060 0.000 1.157 109 A CA 0.658 52.688 52.037 -0.011 0.000 0.780 109 A CB 0.097 19.021 19.000 -0.126 0.000 0.828 109 A HN 0.269 nan 8.150 nan 0.000 0.476 110 S N -2.200 113.517 115.700 0.029 0.000 2.694 110 S HA 0.264 4.734 4.470 -0.000 0.000 0.273 110 S C -0.724 173.868 174.600 -0.014 0.000 1.180 110 S CA -0.470 57.749 58.200 0.033 0.000 0.864 110 S CB 0.025 63.259 63.200 0.057 0.000 1.198 110 S HN -0.017 nan 8.310 nan 0.000 0.499 111 N N 0.953 119.622 118.700 -0.051 0.000 2.314 111 N HA 0.199 4.939 4.740 -0.000 0.000 0.200 111 N C 0.597 176.136 175.510 0.049 0.000 1.135 111 N CA 0.423 53.459 53.050 -0.023 0.000 0.835 111 N CB 0.125 38.603 38.487 -0.016 0.000 0.989 111 N HN 0.725 nan 8.380 nan 0.000 0.478 112 V N -0.614 119.313 119.914 0.021 0.000 3.032 112 V HA 0.183 4.302 4.120 -0.000 0.000 0.307 112 V C 0.573 176.683 176.094 0.025 0.000 1.097 112 V CA -0.442 61.916 62.300 0.096 0.000 1.191 112 V CB 0.701 32.554 31.823 0.050 0.000 0.964 112 V HN -0.004 nan 8.190 nan 0.000 0.494 113 R N 2.428 122.944 120.500 0.027 0.000 2.540 113 R HA 0.579 4.919 4.340 -0.000 0.000 0.287 113 R C -0.626 175.637 176.300 -0.062 0.000 0.980 113 R CA -1.348 54.684 56.100 -0.112 0.000 0.966 113 R CB 1.246 31.463 30.300 -0.138 0.000 1.106 113 R HN 0.787 nan 8.270 nan 0.000 0.480 114 L N 2.192 123.403 121.223 -0.020 0.000 2.363 114 L HA 0.284 4.624 4.340 -0.000 0.000 0.286 114 L C 1.121 178.058 176.870 0.112 0.000 1.106 114 L CA 0.543 55.399 54.840 0.026 0.000 0.859 114 L CB 0.698 42.812 42.059 0.092 0.000 1.223 114 L HN 0.872 nan 8.230 nan 0.000 0.446 115 G N 3.236 111.896 108.800 -0.233 0.000 2.683 115 G HA2 0.107 4.067 3.960 -0.000 0.000 0.213 115 G HA3 0.107 4.067 3.960 -0.000 0.000 0.213 115 G C 0.359 175.206 174.900 -0.088 0.000 1.142 115 G CA 0.402 45.366 45.100 -0.227 0.000 0.793 115 G HN 0.550 nan 8.290 nan 0.000 0.534 119 V N 6.958 126.835 119.914 -0.063 0.000 2.347 119 V HA 0.481 4.601 4.120 -0.000 0.000 0.280 119 V C 0.168 176.254 176.094 -0.013 0.000 1.021 119 V CA -0.316 61.961 62.300 -0.039 0.000 0.847 119 V CB 1.271 33.076 31.823 -0.030 0.000 0.990 119 V HN 0.713 nan 8.190 nan 0.000 0.444 120 E N 4.708 124.906 120.200 -0.003 0.000 2.803 120 E HA 0.332 4.682 4.350 -0.000 0.000 0.250 120 E C 1.265 177.827 176.600 -0.062 0.000 1.102 120 E CA -0.760 55.636 56.400 -0.006 0.000 1.017 120 E CB 1.225 30.950 29.700 0.041 0.000 1.346 120 E HN 0.483 nan 8.360 nan 0.000 0.532 121 R N -0.315 120.134 120.500 -0.085 0.000 2.113 121 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 121 R C 1.609 177.772 176.300 -0.228 0.000 1.142 121 R CA 2.621 58.643 56.100 -0.130 0.000 0.953 121 R CB -0.305 29.922 30.300 -0.121 0.000 0.860 121 R HN 0.451 nan 8.270 nan 0.000 0.438 122 A N -1.453 121.104 122.820 -0.439 0.000 2.074 122 A HA 0.291 4.610 4.320 -0.000 0.000 0.200 122 A C -0.037 177.185 177.584 -0.602 0.000 1.335 122 A CA -0.274 51.331 52.037 -0.720 0.000 0.922 122 A CB 0.551 18.742 19.000 -1.349 0.000 0.972 122 A HN 0.168 nan 8.150 nan 0.000 0.475 123 F N -0.645 119.299 119.950 -0.010 0.000 2.579 123 F HA 0.688 5.215 4.527 -0.000 0.000 0.324 123 F C 0.609 176.385 175.800 -0.040 0.000 1.058 123 F CA -1.558 56.430 58.000 -0.021 0.000 0.944 123 F CB 1.377 40.370 39.000 -0.011 0.000 1.245 123 F HN 0.061 nan 8.300 nan 0.000 0.477 124 G N 0.200 109.086 108.800 0.143 0.000 2.530 124 G HA2 0.592 4.552 3.960 -0.000 0.000 0.316 124 G HA3 0.592 4.552 3.960 -0.000 0.000 0.316 124 G C -1.452 173.387 174.900 -0.102 0.000 1.298 124 G CA -0.603 44.487 45.100 -0.017 0.000 0.948 124 G HN 0.563 nan 8.290 nan 0.000 0.486 125 S N 0.114 115.688 115.700 -0.209 0.000 2.570 125 S HA 0.796 5.266 4.470 -0.000 0.000 0.286 125 S C -0.455 173.772 174.600 -0.623 0.000 1.099 125 S CA -0.688 57.228 58.200 -0.472 0.000 0.913 125 S CB 1.729 64.633 63.200 -0.493 0.000 1.085 125 S HN 0.979 nan 8.310 nan 0.000 0.480 126 L N -0.746 119.970 121.223 -0.845 0.000 2.359 126 L HA 1.083 5.423 4.340 -0.000 0.000 0.256 126 L C -1.192 175.183 176.870 -0.825 0.000 1.026 126 L CA -1.220 53.203 54.840 -0.695 0.000 0.828 126 L CB 1.751 43.563 42.059 -0.412 0.000 1.406 126 L HN 0.714 nan 8.230 nan 0.000 0.413 127 A N 2.307 124.819 122.820 -0.513 0.000 2.371 127 A HA 0.854 5.174 4.320 -0.000 0.000 0.311 127 A C -1.132 176.203 177.584 -0.414 0.000 1.068 127 A CA -0.573 51.258 52.037 -0.343 0.000 0.744 127 A CB 1.537 20.444 19.000 -0.154 0.000 1.239 127 A HN 0.705 nan 8.150 nan 0.000 0.435 128 L N 2.312 123.352 121.223 -0.305 0.000 2.356 128 L HA 0.566 4.905 4.340 -0.000 0.000 0.277 128 L C -1.414 175.405 176.870 -0.085 0.000 0.996 128 L CA -0.668 54.038 54.840 -0.222 0.000 0.822 128 L CB 1.479 43.486 42.059 -0.085 0.000 1.256 128 L HN 0.662 nan 8.230 nan 0.000 0.413 129 Y N 1.707 122.056 120.300 0.082 0.000 2.429 129 Y HA 0.656 5.206 4.550 -0.000 0.000 0.342 129 Y C -0.016 175.972 175.900 0.146 0.000 1.004 129 Y CA -0.915 57.239 58.100 0.089 0.000 1.075 129 Y CB 1.427 39.928 38.460 0.068 0.000 1.214 129 Y HN 0.459 nan 8.280 nan 0.000 0.455 130 H N 1.662 120.856 119.070 0.206 0.000 3.094 130 H HA 0.181 4.737 4.556 -0.000 0.000 0.346 130 H C 0.051 175.432 175.328 0.090 0.000 1.238 130 H CA -0.590 55.531 56.048 0.122 0.000 1.209 130 H CB 2.253 32.077 29.762 0.103 0.000 1.911 130 H HN 0.755 nan 8.280 nan 0.000 0.540 131 K N 1.243 121.481 120.400 -0.270 0.000 2.211 131 K HA -0.021 4.298 4.320 -0.000 0.000 0.203 131 K C -0.535 176.142 176.600 0.128 0.000 1.050 131 K CA 1.024 57.270 56.287 -0.068 0.000 0.945 131 K CB 0.280 32.700 32.500 -0.133 0.000 0.732 131 K HN 0.209 nan 8.250 nan 0.000 0.451 132 D N 2.070 122.709 120.400 0.397 0.000 2.274 132 D HA 0.071 4.710 4.640 -0.000 0.000 0.239 132 D C 0.553 177.014 176.300 0.268 0.000 1.104 132 D CA -0.170 54.016 54.000 0.311 0.000 0.840 132 D CB 1.776 42.753 40.800 0.295 0.000 1.100 132 D HN 0.142 nan 8.370 nan 0.000 0.477 133 Q N 1.092 121.028 119.800 0.227 0.000 2.096 133 Q HA -0.199 4.141 4.340 -0.000 0.000 0.208 133 Q C 1.919 178.050 176.000 0.218 0.000 0.993 133 Q CA 1.944 57.927 55.803 0.300 0.000 0.862 133 Q CB -0.052 28.861 28.738 0.292 0.000 0.915 133 Q HN 0.518 nan 8.270 nan 0.000 0.416 134 S N -0.418 115.357 115.700 0.125 0.000 2.423 134 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 134 S C 1.984 176.618 174.600 0.057 0.000 1.014 134 S CA 1.405 59.642 58.200 0.062 0.000 0.965 134 S CB -0.407 62.810 63.200 0.029 0.000 0.785 134 S HN 0.224 nan 8.310 nan 0.000 0.495 135 T N 2.390 116.964 114.554 0.033 0.000 2.777 135 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 135 T C 1.899 176.624 174.700 0.041 0.000 1.040 135 T CA 1.433 63.502 62.100 -0.052 0.000 1.141 135 T CB -0.540 68.099 68.868 -0.381 0.000 0.868 135 T HN 0.301 nan 8.240 nan 0.000 0.444 136 V N 1.289 121.282 119.914 0.132 0.000 2.295 136 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 136 V C 2.452 178.636 176.094 0.151 0.000 1.049 136 V CA 1.323 63.740 62.300 0.197 0.000 1.024 136 V CB -0.648 31.397 31.823 0.371 0.000 0.648 136 V HN 0.304 nan 8.190 nan 0.000 0.447 137 L N -0.400 120.879 121.223 0.095 0.000 2.083 137 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 137 L C 2.461 179.360 176.870 0.049 0.000 1.083 137 L CA 2.112 56.937 54.840 -0.026 0.000 0.752 137 L CB -0.932 41.048 42.059 -0.131 0.000 0.899 137 L HN 0.498 nan 8.230 nan 0.000 0.433 138 H N -1.283 117.777 119.070 -0.017 0.000 2.293 138 H HA -0.125 4.430 4.556 -0.001 0.000 0.300 138 H C 2.385 177.711 175.328 -0.003 0.000 1.082 138 H CA 1.926 57.964 56.048 -0.017 0.000 1.308 138 H CB -0.115 29.630 29.762 -0.029 0.000 1.375 138 H HN 0.221 nan 8.280 nan 0.000 0.495 139 S N -0.613 115.026 115.700 -0.100 0.000 2.374 139 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 139 S C 2.376 176.916 174.600 -0.099 0.000 1.037 139 S CA 1.153 59.266 58.200 -0.145 0.000 1.024 139 S CB -0.925 62.245 63.200 -0.050 0.000 0.861 139 S HN 0.760 nan 8.310 nan 0.000 0.456 140 G N 1.611 110.404 108.800 -0.012 0.000 2.440 140 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 140 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 140 G C 1.057 175.990 174.900 0.055 0.000 1.154 140 G CA 1.111 46.258 45.100 0.080 0.000 0.767 140 G HN 0.408 nan 8.290 nan 0.000 0.552 141 D N 0.262 120.652 120.400 -0.016 0.000 2.097 141 D HA -0.083 4.557 4.640 -0.000 0.000 0.197 141 D C 2.813 179.064 176.300 -0.082 0.000 0.984 141 D CA 0.792 54.770 54.000 -0.037 0.000 0.826 141 D CB -0.573 40.219 40.800 -0.013 0.000 0.973 141 D HN 0.189 nan 8.370 nan 0.000 0.460 142 V N 0.933 120.732 119.914 -0.191 0.000 2.332 142 V HA -0.216 3.903 4.120 -0.000 0.000 0.248 142 V C 2.689 178.729 176.094 -0.089 0.000 1.055 142 V CA 1.066 63.262 62.300 -0.173 0.000 1.038 142 V CB -0.489 31.166 31.823 -0.280 0.000 0.651 142 V HN 0.046 nan 8.190 nan 0.000 0.450 143 V N -0.241 119.631 119.914 -0.070 0.000 2.261 143 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 143 V C 2.320 178.410 176.094 -0.006 0.000 1.047 143 V CA 2.207 64.490 62.300 -0.029 0.000 1.015 143 V CB -0.525 31.291 31.823 -0.013 0.000 0.642 143 V HN 0.445 nan 8.190 nan 0.000 0.446 144 L N -0.250 120.980 121.223 0.011 0.000 2.042 144 L HA -0.208 4.131 4.340 -0.000 0.000 0.210 144 L C 2.381 179.245 176.870 -0.011 0.000 1.076 144 L CA 1.636 56.479 54.840 0.006 0.000 0.749 144 L CB -0.781 41.272 42.059 -0.011 0.000 0.893 144 L HN 0.367 nan 8.230 nan 0.000 0.432 145 D N 0.202 120.591 120.400 -0.018 0.000 2.097 145 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 145 D C 2.266 178.558 176.300 -0.013 0.000 0.984 145 D CA 1.496 55.486 54.000 -0.016 0.000 0.826 145 D CB -0.082 40.708 40.800 -0.017 0.000 0.973 145 D HN 0.290 nan 8.370 nan 0.000 0.460 146 A N 1.152 123.961 122.820 -0.017 0.000 1.978 146 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 146 A C 2.144 179.723 177.584 -0.007 0.000 1.170 146 A CA 1.219 53.248 52.037 -0.013 0.000 0.636 146 A CB -0.773 18.216 19.000 -0.019 0.000 0.810 146 A HN 0.468 nan 8.150 nan 0.000 0.448 147 I N -4.797 115.770 120.570 -0.005 0.000 3.904 147 I HA 0.508 4.678 4.170 -0.000 0.000 0.333 147 I C 0.990 177.108 176.117 0.000 0.000 1.361 147 I CA 0.317 61.617 61.300 -0.000 0.000 1.116 147 I CB -0.298 37.704 38.000 0.003 0.000 1.028 147 I HN 0.282 nan 8.210 nan 0.000 0.398 148 G N 1.686 110.484 108.800 -0.003 0.000 2.295 148 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.287 148 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.287 148 G C -0.018 174.880 174.900 -0.004 0.000 1.055 148 G CA 0.583 45.681 45.100 -0.003 0.000 0.922 148 G HN 0.653 nan 8.290 nan 0.000 0.503 149 S N -0.724 114.971 115.700 -0.007 0.000 2.851 149 S HA 0.902 5.372 4.470 -0.000 0.000 0.313 149 S C -0.492 174.091 174.600 -0.028 0.000 1.163 149 S CA 0.386 58.580 58.200 -0.011 0.000 0.850 149 S CB 1.751 64.950 63.200 -0.002 0.000 1.245 149 S HN 1.289 nan 8.310 nan 0.000 0.558 150 E N -0.487 119.684 120.200 -0.049 0.000 2.409 150 E HA 0.371 4.721 4.350 -0.000 0.000 0.280 150 E C -0.002 176.506 176.600 -0.153 0.000 1.079 150 E CA -0.896 55.451 56.400 -0.088 0.000 0.840 150 E CB 0.555 30.227 29.700 -0.047 0.000 1.309 150 E HN 0.221 nan 8.360 nan 0.000 0.447 151 V N 1.139 120.895 119.914 -0.262 0.000 2.278 151 V HA -0.278 3.841 4.120 -0.000 0.000 0.251 151 V C 2.253 178.266 176.094 -0.135 0.000 1.062 151 V CA 2.450 64.513 62.300 -0.394 0.000 1.038 151 V CB -0.769 30.770 31.823 -0.473 0.000 0.646 151 V HN 0.648 nan 8.190 nan 0.000 0.447 152 R N -0.475 120.020 120.500 -0.009 0.000 2.328 152 R HA -0.048 4.292 4.340 -0.000 0.000 0.207 152 R C 1.995 178.313 176.300 0.030 0.000 1.056 152 R CA 0.544 56.679 56.100 0.060 0.000 1.016 152 R CB -0.116 30.235 30.300 0.085 0.000 0.872 152 R HN 0.531 nan 8.270 nan 0.000 0.471 153 K N 0.956 121.358 120.400 0.005 0.000 2.426 153 K HA 0.001 4.321 4.320 -0.000 0.000 0.193 153 K C 0.289 176.910 176.600 0.036 0.000 1.028 153 K CA -0.046 56.250 56.287 0.015 0.000 1.047 153 K CB 0.227 32.730 32.500 0.005 0.000 0.821 153 K HN 0.218 nan 8.250 nan 0.000 0.513 154 R N 1.620 122.152 120.500 0.054 0.000 2.638 154 R HA 0.015 4.355 4.340 -0.000 0.000 0.268 154 R C -0.592 175.782 176.300 0.124 0.000 1.006 154 R CA 0.252 56.425 56.100 0.121 0.000 1.088 154 R CB -0.317 30.112 30.300 0.215 0.000 0.950 154 R HN -0.258 nan 8.270 nan 0.000 0.419 155 T N 3.345 117.977 114.554 0.130 0.000 2.946 155 T HA 0.029 4.379 4.350 -0.000 0.000 0.311 155 T C 0.192 174.964 174.700 0.120 0.000 1.063 155 T CA 0.035 62.196 62.100 0.101 0.000 1.139 155 T CB 0.446 69.358 68.868 0.072 0.000 0.994 155 T HN 0.406 nan 8.240 nan 0.000 0.547 156 K N 3.615 124.029 120.400 0.022 0.000 2.205 156 K HA 0.284 4.604 4.320 -0.000 0.000 0.279 156 K C -2.382 174.137 176.600 -0.135 0.000 1.027 156 K CA -1.867 54.367 56.287 -0.088 0.000 0.932 156 K CB 0.584 33.048 32.500 -0.060 0.000 1.032 156 K HN 0.321 nan 8.250 nan 0.000 0.466 157 P HA -0.020 nan 4.420 nan 0.000 0.267 157 P C -0.800 176.453 177.300 -0.079 0.000 1.209 157 P CA -0.090 62.856 63.100 -0.256 0.000 0.763 157 P CB 0.927 32.342 31.700 -0.474 0.000 0.816 158 S N 2.491 118.199 115.700 0.013 0.000 2.462 158 S HA 0.371 4.841 4.470 -0.000 0.000 0.294 158 S C -0.246 174.408 174.600 0.090 0.000 1.144 158 S CA -0.414 57.815 58.200 0.047 0.000 1.088 158 S CB 0.021 63.261 63.200 0.068 0.000 1.009 158 S HN 0.282 nan 8.310 nan 0.000 0.484 159 T N 4.066 118.667 114.554 0.079 0.000 2.747 159 T HA 0.206 4.556 4.350 -0.000 0.000 0.301 159 T C 1.373 176.154 174.700 0.136 0.000 0.952 159 T CA -0.354 61.806 62.100 0.100 0.000 0.983 159 T CB 0.713 69.615 68.868 0.057 0.000 0.930 159 T HN 0.765 nan 8.240 nan 0.000 0.494 160 S N 2.467 118.292 115.700 0.207 0.000 2.501 160 S HA 0.120 4.590 4.470 -0.000 0.000 0.220 160 S C 0.285 175.079 174.600 0.324 0.000 0.997 160 S CA -0.509 57.838 58.200 0.244 0.000 0.919 160 S CB 0.359 63.733 63.200 0.289 0.000 0.778 160 S HN 0.784 nan 8.310 nan 0.000 0.523 161 W N 0.103 121.406 121.300 0.006 0.000 3.818 161 W HA 0.462 5.122 4.660 -0.001 0.000 0.283 161 W C -2.055 174.445 176.519 -0.033 0.000 1.265 161 W CA -0.386 56.944 57.345 -0.025 0.000 1.226 161 W CB 1.345 30.765 29.460 -0.067 0.000 1.281 161 W HN 0.004 nan 8.180 nan 0.000 0.539 162 T N 3.774 117.980 114.554 -0.580 0.000 3.047 162 T HA 0.470 4.819 4.350 -0.000 0.000 0.340 162 T C -1.382 173.069 174.700 -0.414 0.000 1.421 162 T CA -0.177 61.717 62.100 -0.343 0.000 1.090 162 T CB 1.665 70.492 68.868 -0.067 0.000 1.292 162 T HN 0.611 nan 8.240 nan 0.000 0.480 163 E N 1.224 121.331 120.200 -0.155 0.000 2.417 163 E HA 0.570 4.920 4.350 -0.000 0.000 0.280 163 E C -2.079 174.611 176.600 0.149 0.000 1.112 163 E CA -1.062 55.310 56.400 -0.046 0.000 0.863 163 E CB 0.871 30.491 29.700 -0.134 0.000 1.346 163 E HN 0.401 nan 8.360 nan 0.000 0.443 164 V N 1.501 121.493 119.914 0.130 0.000 2.448 164 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 164 V C -0.748 175.398 176.094 0.088 0.000 1.025 164 V CA -0.647 61.741 62.300 0.146 0.000 0.859 164 V CB 1.221 33.110 31.823 0.111 0.000 0.988 164 V HN 0.529 nan 8.190 nan 0.000 0.431 165 I N 4.530 125.149 120.570 0.083 0.000 2.354 165 I HA 0.452 4.621 4.170 -0.000 0.000 0.292 165 I C 0.157 176.298 176.117 0.040 0.000 0.989 165 I CA 0.273 61.613 61.300 0.068 0.000 1.188 165 I CB 1.336 39.386 38.000 0.083 0.000 1.342 165 I HN 0.574 nan 8.210 nan 0.000 0.457 166 C N 4.748 124.069 119.300 0.036 0.000 2.364 166 C HA 0.746 5.205 4.460 -0.000 0.000 0.356 166 C C 0.929 175.929 174.990 0.017 0.000 1.201 166 C CA -0.648 58.383 59.018 0.021 0.000 2.227 166 C CB 0.699 28.451 27.740 0.019 0.000 2.387 166 C HN 1.030 nan 8.230 nan 0.000 0.546 167 A N 2.372 125.196 122.820 0.007 0.000 2.519 167 A HA -0.137 4.183 4.320 -0.000 0.000 0.297 167 A C 0.134 177.722 177.584 0.006 0.000 1.472 167 A CA 0.048 52.089 52.037 0.006 0.000 0.739 167 A CB -1.738 17.270 19.000 0.013 0.000 1.096 167 A HN 0.697 nan 8.150 nan 0.000 0.414 168 I N 1.926 122.483 120.570 -0.021 0.000 2.826 168 I HA 0.008 4.177 4.170 -0.000 0.000 0.295 168 I C 1.720 177.839 176.117 0.003 0.000 1.213 168 I CA 1.574 62.846 61.300 -0.048 0.000 1.436 168 I CB -0.487 37.422 38.000 -0.152 0.000 1.348 168 I HN 0.823 nan 8.210 nan 0.000 0.570 169 T N 4.978 119.568 114.554 0.059 0.000 2.813 169 T HA 0.192 4.542 4.350 -0.000 0.000 0.297 169 T C -1.708 173.027 174.700 0.058 0.000 1.036 169 T CA -1.271 60.867 62.100 0.064 0.000 1.044 169 T CB 0.790 69.708 68.868 0.084 0.000 0.993 169 T HN 0.354 nan 8.240 nan 0.000 0.535 170 P HA -0.014 nan 4.420 nan 0.000 0.216 170 P C 0.885 178.215 177.300 0.050 0.000 1.153 170 P CA 0.921 64.042 63.100 0.035 0.000 0.848 170 P CB -0.026 31.689 31.700 0.025 0.000 0.787 171 D N -2.180 118.254 120.400 0.058 0.000 2.084 171 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 171 D C 1.928 178.290 176.300 0.103 0.000 0.990 171 D CA 1.200 55.234 54.000 0.058 0.000 0.826 171 D CB -0.935 39.887 40.800 0.037 0.000 0.971 171 D HN 0.342 nan 8.370 nan 0.000 0.453 172 H N -0.291 118.780 119.070 0.001 0.000 2.319 172 H HA -0.108 4.447 4.556 -0.001 0.000 0.299 172 H C 1.983 177.312 175.328 0.002 0.000 1.092 172 H CA 1.240 57.288 56.048 0.001 0.000 1.302 172 H CB 0.132 29.896 29.762 0.004 0.000 1.373 172 H HN 0.131 nan 8.280 nan 0.000 0.497 173 A N 0.273 123.154 122.820 0.102 0.000 1.908 173 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 173 A C 2.588 180.195 177.584 0.038 0.000 1.181 173 A CA 1.664 53.709 52.037 0.014 0.000 0.627 173 A CB -1.092 17.906 19.000 -0.003 0.000 0.818 173 A HN 0.405 nan 8.150 nan 0.000 0.445 174 V N -0.101 119.843 119.914 0.049 0.000 2.427 174 V HA -0.142 3.977 4.120 -0.000 0.000 0.248 174 V C 2.286 178.406 176.094 0.044 0.000 1.051 174 V CA 1.648 63.971 62.300 0.037 0.000 1.048 174 V CB -0.412 31.428 31.823 0.029 0.000 0.666 174 V HN 0.492 nan 8.190 nan 0.000 0.456 175 L N -0.246 121.014 121.223 0.062 0.000 2.042 175 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 175 L C 2.427 179.334 176.870 0.062 0.000 1.076 175 L CA 2.417 57.291 54.840 0.056 0.000 0.749 175 L CB -1.036 41.056 42.059 0.055 0.000 0.893 175 L HN 0.342 nan 8.230 nan 0.000 0.432 176 I N 0.028 120.650 120.570 0.087 0.000 2.208 176 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 176 I C 2.049 178.189 176.117 0.037 0.000 1.097 176 I CA 1.141 62.478 61.300 0.061 0.000 1.363 176 I CB -0.350 37.672 38.000 0.037 0.000 1.051 176 I HN 0.344 nan 8.210 nan 0.000 0.413 177 N N 0.838 119.556 118.700 0.031 0.000 2.453 177 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 177 N C 1.658 177.184 175.510 0.026 0.000 1.041 177 N CA 0.967 54.033 53.050 0.026 0.000 0.900 177 N CB -0.134 38.365 38.487 0.021 0.000 0.961 177 N HN 0.420 nan 8.380 nan 0.000 0.443 178 R N 0.035 120.551 120.500 0.027 0.000 2.312 178 R HA 0.113 4.453 4.340 -0.000 0.000 0.205 178 R C 0.930 177.243 176.300 0.021 0.000 0.904 178 R CA 0.174 56.287 56.100 0.022 0.000 1.052 178 R CB 0.214 30.525 30.300 0.018 0.000 1.014 178 R HN 0.152 nan 8.270 nan 0.000 0.503 179 Q N 1.816 121.632 119.800 0.026 0.000 3.006 179 Q HA 0.112 4.451 4.340 -0.000 0.000 0.260 179 Q C -0.163 175.854 176.000 0.029 0.000 1.356 179 Q CA -0.218 55.599 55.803 0.024 0.000 1.070 179 Q CB -0.512 28.241 28.738 0.026 0.000 1.507 179 Q HN 0.384 nan 8.270 nan 0.000 0.568 180 N N 0.513 119.229 118.700 0.025 0.000 2.688 180 N HA -0.206 4.534 4.740 -0.000 0.000 0.258 180 N C -0.291 175.244 175.510 0.041 0.000 1.016 180 N CA 1.142 54.209 53.050 0.028 0.000 0.747 180 N CB -0.832 37.672 38.487 0.028 0.000 0.895 180 N HN 0.867 nan 8.380 nan 0.000 0.543 181 R N 0.222 120.747 120.500 0.043 0.000 2.312 181 R HA 0.467 4.807 4.340 -0.000 0.000 0.311 181 R C 0.191 176.528 176.300 0.062 0.000 1.004 181 R CA -0.151 55.988 56.100 0.065 0.000 0.902 181 R CB 0.716 31.051 30.300 0.057 0.000 1.073 181 R HN 0.194 nan 8.270 nan 0.000 0.457 182 S N 1.887 117.649 115.700 0.103 0.000 2.520 182 S HA 0.188 4.658 4.470 -0.000 0.000 0.219 182 S C 0.668 175.332 174.600 0.106 0.000 1.028 182 S CA 0.007 58.221 58.200 0.024 0.000 0.921 182 S CB 1.036 64.142 63.200 -0.155 0.000 0.844 182 S HN 0.823 nan 8.310 nan 0.000 0.495 183 G N 1.217 110.206 108.800 0.316 0.000 2.630 183 G HA2 0.514 4.474 3.960 -0.000 0.000 0.223 183 G HA3 0.514 4.474 3.960 -0.000 0.000 0.223 183 G C -0.011 174.978 174.900 0.149 0.000 1.434 183 G CA -0.289 45.019 45.100 0.346 0.000 1.057 183 G HN 0.313 nan 8.290 nan 0.000 0.570 187 Q N 4.215 124.008 119.800 -0.013 0.000 2.312 187 Q HA 0.488 4.827 4.340 -0.000 0.000 0.263 187 Q C -0.288 175.703 176.000 -0.015 0.000 0.995 187 Q CA -0.821 54.977 55.803 -0.009 0.000 0.853 187 Q CB 2.071 30.806 28.738 -0.004 0.000 1.300 187 Q HN 0.674 nan 8.270 nan 0.000 0.448 188 S N 1.076 116.770 115.700 -0.009 0.000 2.558 188 S HA 0.481 4.951 4.470 -0.000 0.000 0.287 188 S C 0.675 175.271 174.600 -0.007 0.000 1.321 188 S CA 0.147 58.342 58.200 -0.009 0.000 1.048 188 S CB 0.417 63.620 63.200 0.005 0.000 0.844 188 S HN 1.044 nan 8.310 nan 0.000 0.512 194 I N 4.520 124.587 120.570 -0.838 0.000 2.647 194 I HA 0.858 5.028 4.170 -0.000 0.000 0.295 194 I C -2.178 173.392 176.117 -0.912 0.000 1.078 194 I CA -1.226 59.653 61.300 -0.703 0.000 1.048 194 I CB 2.134 40.023 38.000 -0.185 0.000 1.239 194 I HN 0.675 nan 8.210 nan 0.000 0.421 195 L N 4.217 125.087 121.223 -0.589 0.000 2.438 195 L HA 0.570 4.909 4.340 -0.000 0.000 0.270 195 L C -1.162 175.674 176.870 -0.057 0.000 0.972 195 L CA 0.020 54.688 54.840 -0.288 0.000 0.831 195 L CB 2.011 43.953 42.059 -0.195 0.000 1.273 195 L HN 0.857 nan 8.230 nan 0.000 0.405 196 E N 2.829 123.065 120.200 0.060 0.000 2.191 196 E HA 0.622 4.972 4.350 -0.000 0.000 0.263 196 E C -1.138 175.580 176.600 0.195 0.000 0.881 196 E CA -0.405 56.075 56.400 0.134 0.000 0.757 196 E CB 1.340 31.121 29.700 0.135 0.000 1.147 196 E HN 0.786 nan 8.360 nan 0.000 0.414 197 T N 0.815 115.502 114.554 0.223 0.000 2.910 197 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 197 T C -0.530 174.324 174.700 0.256 0.000 1.050 197 T CA -0.868 61.368 62.100 0.228 0.000 1.011 197 T CB 1.805 70.785 68.868 0.188 0.000 1.195 197 T HN 0.445 nan 8.240 nan 0.000 0.540 198 E N 1.065 121.369 120.200 0.174 0.000 2.367 198 E HA 0.409 4.758 4.350 -0.000 0.000 0.292 198 E C -3.010 173.639 176.600 0.081 0.000 0.900 198 E CA -1.974 54.451 56.400 0.041 0.000 0.807 198 E CB 2.023 31.700 29.700 -0.038 0.000 1.337 198 E HN 0.408 nan 8.360 nan 0.000 0.394 199 P HA 0.078 nan 4.420 nan 0.000 0.271 199 P C -0.043 177.301 177.300 0.074 0.000 1.244 199 P CA 0.168 63.270 63.100 0.003 0.000 0.793 199 P CB 0.794 32.469 31.700 -0.043 0.000 0.984 200 A N 1.365 124.188 122.820 0.005 0.000 1.970 200 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 200 A C 2.227 179.804 177.584 -0.012 0.000 1.170 200 A CA 1.790 53.859 52.037 0.054 0.000 0.645 200 A CB -1.715 17.342 19.000 0.096 0.000 0.816 200 A HN 0.631 nan 8.150 nan 0.000 0.447 201 G N -1.414 107.335 108.800 -0.086 0.000 2.448 201 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 201 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 201 G C 1.347 176.017 174.900 -0.384 0.000 1.127 201 G CA 1.062 46.015 45.100 -0.245 0.000 0.766 201 G HN 0.619 nan 8.290 nan 0.000 0.552 202 Y N 0.830 121.101 120.300 -0.049 0.000 2.315 202 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 202 Y C 2.977 178.836 175.900 -0.068 0.000 1.154 202 Y CA 0.895 58.972 58.100 -0.038 0.000 1.229 202 Y CB -0.292 38.175 38.460 0.012 0.000 0.980 202 Y HN 0.159 nan 8.280 nan 0.000 0.540 203 V N -1.846 118.088 119.914 0.033 0.000 2.688 203 V HA -0.267 3.853 4.120 -0.000 0.000 0.256 203 V C 1.863 177.902 176.094 -0.091 0.000 1.084 203 V CA 1.476 63.768 62.300 -0.012 0.000 1.103 203 V CB -0.918 30.886 31.823 -0.032 0.000 0.688 203 V HN 0.468 nan 8.190 nan 0.000 0.480 204 L N -0.255 120.843 121.223 -0.207 0.000 2.056 204 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 204 L C 2.747 179.544 176.870 -0.121 0.000 1.078 204 L CA 2.154 56.845 54.840 -0.248 0.000 0.749 204 L CB -0.442 41.334 42.059 -0.471 0.000 0.901 204 L HN 0.361 nan 8.230 nan 0.000 0.433 205 K N 0.447 120.814 120.400 -0.054 0.000 2.025 205 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 205 K C 2.002 178.612 176.600 0.016 0.000 1.049 205 K CA 1.630 57.922 56.287 0.009 0.000 0.933 205 K CB -0.427 32.127 32.500 0.090 0.000 0.714 205 K HN 0.213 nan 8.250 nan 0.000 0.438 206 A N 0.661 123.504 122.820 0.037 0.000 1.908 206 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 206 A C 2.397 179.999 177.584 0.030 0.000 1.181 206 A CA 2.338 54.406 52.037 0.051 0.000 0.627 206 A CB -1.200 17.858 19.000 0.098 0.000 0.818 206 A HN 0.451 nan 8.150 nan 0.000 0.445 207 A N -0.102 122.715 122.820 -0.006 0.000 1.902 207 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 207 A C 2.000 179.561 177.584 -0.039 0.000 1.181 207 A CA 2.172 54.188 52.037 -0.034 0.000 0.623 207 A CB -0.715 18.225 19.000 -0.101 0.000 0.818 207 A HN 0.593 nan 8.150 nan 0.000 0.443 208 N N -0.438 118.236 118.700 -0.043 0.000 2.142 208 N HA -0.121 4.618 4.740 -0.000 0.000 0.186 208 N C 1.695 177.189 175.510 -0.028 0.000 1.023 208 N CA 1.492 54.517 53.050 -0.041 0.000 0.852 208 N CB -0.140 38.318 38.487 -0.049 0.000 0.998 208 N HN 0.398 nan 8.380 nan 0.000 0.424 209 E N 0.257 120.447 120.200 -0.016 0.000 2.072 209 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 209 E C 1.914 178.500 176.600 -0.024 0.000 0.985 209 E CA 0.970 57.362 56.400 -0.013 0.000 0.801 209 E CB -0.569 29.130 29.700 -0.001 0.000 0.750 209 E HN 0.444 nan 8.360 nan 0.000 0.452 210 A N 1.424 124.229 122.820 -0.025 0.000 1.908 210 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 210 A C 2.123 179.686 177.584 -0.036 0.000 1.181 210 A CA 1.853 53.866 52.037 -0.040 0.000 0.627 210 A CB -0.526 18.463 19.000 -0.018 0.000 0.818 210 A HN 0.296 nan 8.150 nan 0.000 0.445 211 E N -0.259 119.924 120.200 -0.029 0.000 2.204 211 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 211 E C 1.894 178.478 176.600 -0.027 0.000 0.989 211 E CA 1.118 57.501 56.400 -0.028 0.000 0.824 211 E CB -0.070 29.612 29.700 -0.031 0.000 0.756 211 E HN 0.632 nan 8.360 nan 0.000 0.477 212 K N -0.210 120.174 120.400 -0.026 0.000 2.057 212 K HA -0.054 4.265 4.320 -0.000 0.000 0.207 212 K C 2.165 178.751 176.600 -0.023 0.000 1.049 212 K CA 1.436 57.711 56.287 -0.021 0.000 0.931 212 K CB 0.029 32.519 32.500 -0.017 0.000 0.714 212 K HN -0.048 nan 8.250 nan 0.000 0.440 213 S N -0.322 115.360 115.700 -0.031 0.000 2.496 213 S HA 0.149 4.618 4.470 -0.000 0.000 0.224 213 S C 0.166 174.743 174.600 -0.038 0.000 0.996 213 S CA 0.230 58.408 58.200 -0.037 0.000 0.927 213 S CB 0.479 63.649 63.200 -0.050 0.000 0.774 213 S HN 0.366 nan 8.310 nan 0.000 0.524 214 A N 1.120 123.917 122.820 -0.037 0.000 2.612 214 A HA 0.593 4.912 4.320 -0.000 0.000 0.293 214 A C -1.481 176.086 177.584 -0.027 0.000 1.075 214 A CA -0.866 51.150 52.037 -0.036 0.000 0.680 214 A CB 0.804 19.775 19.000 -0.049 0.000 1.279 214 A HN 0.131 nan 8.150 nan 0.000 0.411 215 N N 1.276 119.962 118.700 -0.023 0.000 2.482 215 N HA 0.448 5.187 4.740 -0.000 0.000 0.242 215 N C -0.589 174.911 175.510 -0.015 0.000 1.100 215 N CA 0.246 53.286 53.050 -0.017 0.000 0.946 215 N CB 0.281 38.760 38.487 -0.014 0.000 1.227 215 N HN 0.642 nan 8.380 nan 0.000 0.508 216 I N -1.922 118.639 120.570 -0.014 0.000 3.445 216 I HA 0.590 4.760 4.170 -0.000 0.000 0.303 216 I C 0.140 176.253 176.117 -0.007 0.000 1.129 216 I CA -0.912 60.383 61.300 -0.008 0.000 0.989 216 I CB 1.138 39.136 38.000 -0.004 0.000 1.314 216 I HN -0.096 nan 8.210 nan 0.000 0.488 217 T N 3.113 117.664 114.554 -0.004 0.000 2.809 217 T HA 0.566 4.916 4.350 -0.000 0.000 0.284 217 T C -0.291 174.399 174.700 -0.015 0.000 0.992 217 T CA -0.191 61.906 62.100 -0.006 0.000 0.957 217 T CB 0.791 69.659 68.868 -0.002 0.000 0.942 217 T HN 0.342 nan 8.240 nan 0.000 0.439 218 I N 5.071 125.622 120.570 -0.032 0.000 2.517 218 I HA 0.088 4.258 4.170 -0.000 0.000 0.285 218 I C 1.035 177.118 176.117 -0.057 0.000 1.106 218 I CA -0.149 61.102 61.300 -0.081 0.000 1.402 218 I CB 0.345 38.260 38.000 -0.142 0.000 1.399 218 I HN 0.619 nan 8.210 nan 0.000 0.535 219 I N 3.786 124.316 120.570 -0.066 0.000 2.556 219 I HA 0.145 4.315 4.170 -0.000 0.000 0.251 219 I C 0.504 176.618 176.117 -0.005 0.000 1.105 219 I CA 1.114 62.404 61.300 -0.017 0.000 1.436 219 I CB -0.189 37.801 38.000 -0.015 0.000 1.139 219 I HN 0.457 nan 8.210 nan 0.000 0.438 220 D N -0.330 120.000 120.400 -0.116 0.000 2.717 220 D HA 0.364 5.004 4.640 -0.000 0.000 0.223 220 D C -1.163 174.949 176.300 -0.314 0.000 1.240 220 D CA -0.050 53.877 54.000 -0.123 0.000 0.801 220 D CB 3.753 44.591 40.800 0.062 0.000 1.556 220 D HN -0.315 nan 8.370 nan 0.000 0.462 221 V N 2.197 121.862 119.914 -0.415 0.000 2.380 221 V HA 0.255 4.375 4.120 -0.000 0.000 0.272 221 V C -0.166 175.927 176.094 -0.001 0.000 1.011 221 V CA -0.782 61.362 62.300 -0.260 0.000 0.826 221 V CB 1.161 32.739 31.823 -0.409 0.000 1.040 221 V HN 0.256 nan 8.190 nan 0.000 0.441 222 K N 3.018 123.430 120.400 0.020 0.000 2.250 222 K HA 0.584 4.903 4.320 -0.000 0.000 0.280 222 K C 0.719 177.335 176.600 0.027 0.000 1.098 222 K CA -0.134 56.195 56.287 0.070 0.000 0.916 222 K CB 1.924 34.474 32.500 0.084 0.000 1.209 222 K HN 0.672 nan 8.250 nan 0.000 0.461 223 A N 2.819 125.630 122.820 -0.015 0.000 2.387 223 A HA 0.178 4.498 4.320 -0.000 0.000 0.234 223 A C 0.238 177.886 177.584 0.107 0.000 1.253 223 A CA -0.082 51.894 52.037 -0.101 0.000 0.894 223 A CB 0.496 19.183 19.000 -0.521 0.000 0.963 223 A HN 0.358 nan 8.150 nan 0.000 0.508 224 V N -0.213 119.807 119.914 0.176 0.000 2.487 224 V HA 0.792 4.911 4.120 -0.000 0.000 0.298 224 V C 0.437 176.645 176.094 0.189 0.000 1.028 224 V CA 0.362 62.804 62.300 0.236 0.000 0.860 224 V CB 0.968 32.937 31.823 0.243 0.000 0.991 224 V HN 0.944 nan 8.190 nan 0.000 0.427 225 G N 3.211 112.143 108.800 0.220 0.000 2.357 225 G HA2 0.441 4.401 3.960 -0.000 0.000 0.289 225 G HA3 0.441 4.401 3.960 -0.000 0.000 0.289 225 G C 0.411 175.464 174.900 0.254 0.000 1.302 225 G CA 0.118 45.342 45.100 0.207 0.000 0.936 225 G HN 1.045 nan 8.290 nan 0.000 0.513 226 A N -0.981 121.954 122.820 0.192 0.000 1.930 226 A HA 0.530 4.850 4.320 -0.000 0.000 0.217 226 A C 0.671 178.093 177.584 -0.271 0.000 1.175 226 A CA 1.473 53.538 52.037 0.047 0.000 0.627 226 A CB -0.288 18.701 19.000 -0.017 0.000 0.815 226 A HN 0.881 nan 8.150 nan 0.000 0.443 227 F N -1.431 118.598 119.950 0.132 0.000 2.532 227 F HA 0.587 5.113 4.527 -0.000 0.000 0.321 227 F C 0.700 176.549 175.800 0.082 0.000 1.089 227 F CA -0.719 57.339 58.000 0.098 0.000 0.926 227 F CB 1.770 40.814 39.000 0.074 0.000 1.168 227 F HN 0.082 nan 8.300 nan 0.000 0.459 228 G N 1.892 110.836 108.800 0.241 0.000 2.367 228 G HA2 0.699 4.658 3.960 -0.000 0.000 0.314 228 G HA3 0.699 4.658 3.960 -0.000 0.000 0.314 228 G C -0.956 174.016 174.900 0.119 0.000 1.130 228 G CA -0.777 44.406 45.100 0.139 0.000 0.864 228 G HN 0.607 nan 8.290 nan 0.000 0.486 229 R N 1.120 121.657 120.500 0.061 0.000 2.502 229 R HA 0.368 4.708 4.340 -0.000 0.000 0.300 229 R C -1.548 174.733 176.300 -0.032 0.000 0.984 229 R CA -0.826 55.288 56.100 0.023 0.000 0.882 229 R CB 2.221 32.539 30.300 0.030 0.000 1.180 229 R HN 0.409 nan 8.270 nan 0.000 0.444 230 L N 1.521 122.699 121.223 -0.074 0.000 2.329 230 L HA 0.595 4.935 4.340 -0.000 0.000 0.279 230 L C -0.982 175.798 176.870 -0.150 0.000 1.014 230 L CA 0.175 54.949 54.840 -0.111 0.000 0.814 230 L CB 2.358 44.365 42.059 -0.087 0.000 1.257 230 L HN 0.549 nan 8.230 nan 0.000 0.424 231 T N 6.273 120.756 114.554 -0.119 0.000 2.890 231 T HA 0.631 4.980 4.350 -0.000 0.000 0.295 231 T C -0.620 174.048 174.700 -0.054 0.000 0.993 231 T CA -0.355 61.686 62.100 -0.098 0.000 0.979 231 T CB 0.824 69.653 68.868 -0.065 0.000 0.967 231 T HN 0.481 nan 8.240 nan 0.000 0.441 232 L N 2.036 123.264 121.223 0.008 0.000 2.341 232 L HA 0.989 5.328 4.340 -0.000 0.000 0.267 232 L C -0.167 176.733 176.870 0.051 0.000 1.009 232 L CA -1.219 53.650 54.840 0.049 0.000 0.819 232 L CB 1.944 44.086 42.059 0.139 0.000 1.323 232 L HN 0.753 nan 8.230 nan 0.000 0.425 233 A N 0.635 123.470 122.820 0.026 0.000 2.556 233 A HA 1.012 5.332 4.320 -0.000 0.000 0.294 233 A C -0.410 177.179 177.584 0.009 0.000 1.091 233 A CA 0.086 52.131 52.037 0.014 0.000 0.704 233 A CB 2.076 21.071 19.000 -0.009 0.000 1.300 233 A HN 0.935 nan 8.150 nan 0.000 0.406 234 G N -1.126 107.677 108.800 0.004 0.000 2.367 234 G HA2 0.631 4.591 3.960 -0.000 0.000 0.272 234 G HA3 0.631 4.591 3.960 -0.000 0.000 0.272 234 G C -0.316 174.582 174.900 -0.002 0.000 1.271 234 G CA 0.352 45.452 45.100 -0.001 0.000 0.893 234 G HN 1.553 nan 8.290 nan 0.000 0.485 235 K N 0.308 120.705 120.400 -0.005 0.000 2.295 235 K HA 0.546 4.866 4.320 -0.000 0.000 0.270 235 K C 1.140 177.736 176.600 -0.007 0.000 1.011 235 K CA 0.926 57.210 56.287 -0.006 0.000 0.953 235 K CB 0.469 32.964 32.500 -0.008 0.000 0.956 235 K HN 0.844 nan 8.250 nan 0.000 0.477 236 E N 1.304 121.501 120.200 -0.006 0.000 2.065 236 E HA -0.198 4.152 4.350 -0.000 0.000 0.201 236 E C 2.156 178.747 176.600 -0.015 0.000 1.016 236 E CA 2.063 58.459 56.400 -0.006 0.000 0.818 236 E CB -0.314 29.384 29.700 -0.004 0.000 0.749 236 E HN 0.860 nan 8.360 nan 0.000 0.453 237 G N 1.083 109.873 108.800 -0.017 0.000 2.491 237 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 237 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 237 G C 1.235 176.115 174.900 -0.033 0.000 1.180 237 G CA 1.220 46.306 45.100 -0.024 0.000 0.774 237 G HN 0.290 nan 8.290 nan 0.000 0.562 238 D N 0.116 120.499 120.400 -0.028 0.000 2.123 238 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 238 D C 2.719 178.992 176.300 -0.046 0.000 0.992 238 D CA 0.883 54.862 54.000 -0.034 0.000 0.833 238 D CB -0.436 40.350 40.800 -0.023 0.000 0.954 238 D HN 0.225 nan 8.370 nan 0.000 0.455 239 V N 0.942 120.836 119.914 -0.034 0.000 2.427 239 V HA -0.184 3.935 4.120 -0.000 0.000 0.248 239 V C 2.238 178.276 176.094 -0.093 0.000 1.051 239 V CA 1.471 63.751 62.300 -0.034 0.000 1.048 239 V CB -0.367 31.465 31.823 0.014 0.000 0.666 239 V HN 0.147 nan 8.190 nan 0.000 0.456 240 E N -0.351 119.801 120.200 -0.081 0.000 2.150 240 E HA -0.232 4.117 4.350 -0.000 0.000 0.193 240 E C 2.200 178.711 176.600 -0.148 0.000 0.985 240 E CA 1.103 57.436 56.400 -0.111 0.000 0.814 240 E CB -0.019 29.640 29.700 -0.068 0.000 0.752 240 E HN 0.511 nan 8.360 nan 0.000 0.466 241 E N 0.805 120.935 120.200 -0.117 0.000 2.028 241 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 241 E C 1.872 178.375 176.600 -0.162 0.000 0.988 241 E CA 1.383 57.714 56.400 -0.115 0.000 0.799 241 E CB -0.271 29.383 29.700 -0.077 0.000 0.755 241 E HN 0.228 nan 8.360 nan 0.000 0.447 242 A N 0.861 123.577 122.820 -0.173 0.000 1.908 242 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 242 A C 2.445 179.764 177.584 -0.441 0.000 1.181 242 A CA 2.408 54.316 52.037 -0.214 0.000 0.627 242 A CB -1.140 17.778 19.000 -0.137 0.000 0.818 242 A HN 0.373 nan 8.150 nan 0.000 0.445 243 A N -0.173 122.240 122.820 -0.678 0.000 1.883 243 A HA 0.086 4.405 4.320 -0.000 0.000 0.217 243 A C 2.533 179.742 177.584 -0.625 0.000 1.186 243 A CA 2.407 53.706 52.037 -1.230 0.000 0.624 243 A CB -1.093 17.349 19.000 -0.930 0.000 0.822 243 A HN 1.140 nan 8.150 nan 0.000 0.444 244 A N -0.315 122.299 122.820 -0.344 0.000 1.902 244 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 244 A C 2.515 180.006 177.584 -0.155 0.000 1.181 244 A CA 2.143 54.061 52.037 -0.197 0.000 0.623 244 A CB -1.017 17.902 19.000 -0.135 0.000 0.818 244 A HN 1.091 nan 8.150 nan 0.000 0.443 245 A N -0.195 122.531 122.820 -0.157 0.000 1.898 245 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 245 A C 2.495 180.032 177.584 -0.079 0.000 1.181 245 A CA 1.988 53.967 52.037 -0.097 0.000 0.620 245 A CB -0.977 17.973 19.000 -0.083 0.000 0.819 245 A HN 1.026 nan 8.150 nan 0.000 0.442 246 A N 0.092 122.840 122.820 -0.121 0.000 1.877 246 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 246 A C 1.998 179.594 177.584 0.019 0.000 1.186 246 A CA 1.675 53.702 52.037 -0.016 0.000 0.620 246 A CB -0.481 18.564 19.000 0.074 0.000 0.822 246 A HN 0.406 nan 8.150 nan 0.000 0.443 247 I N -0.342 120.212 120.570 -0.025 0.000 2.315 247 I HA -0.171 3.998 4.170 -0.000 0.000 0.248 247 I C 2.531 178.645 176.117 -0.005 0.000 1.117 247 I CA 1.221 62.526 61.300 0.007 0.000 1.404 247 I CB -1.333 36.658 38.000 -0.016 0.000 1.071 247 I HN 0.361 nan 8.210 nan 0.000 0.419 248 R N 0.853 121.340 120.500 -0.023 0.000 2.103 248 R HA -0.176 4.163 4.340 -0.000 0.000 0.242 248 R C 2.357 178.661 176.300 0.007 0.000 1.142 248 R CA 1.747 57.841 56.100 -0.011 0.000 0.960 248 R CB -0.443 29.847 30.300 -0.017 0.000 0.858 248 R HN 0.370 nan 8.270 nan 0.000 0.439 249 A N 1.305 124.133 122.820 0.013 0.000 1.902 249 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 249 A C 2.086 179.689 177.584 0.031 0.000 1.181 249 A CA 1.165 53.220 52.037 0.031 0.000 0.623 249 A CB -0.337 18.685 19.000 0.037 0.000 0.818 249 A HN 0.106 nan 8.150 nan 0.000 0.443 250 I N 0.460 121.044 120.570 0.023 0.000 2.315 250 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 250 I C 1.680 177.780 176.117 -0.029 0.000 1.117 250 I CA 1.470 62.766 61.300 -0.006 0.000 1.404 250 I CB -1.447 36.559 38.000 0.010 0.000 1.071 250 I HN 0.278 nan 8.210 nan 0.000 0.419 251 D N 0.990 121.385 120.400 -0.008 0.000 2.117 251 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 251 D C 2.447 178.751 176.300 0.007 0.000 0.982 251 D CA 1.743 55.738 54.000 -0.007 0.000 0.828 251 D CB -0.305 40.493 40.800 -0.003 0.000 0.967 251 D HN 0.439 nan 8.370 nan 0.000 0.464 252 Q N 0.743 120.558 119.800 0.025 0.000 2.096 252 Q HA -0.145 4.194 4.340 -0.000 0.000 0.204 252 Q C 2.345 178.390 176.000 0.075 0.000 0.982 252 Q CA 1.463 57.300 55.803 0.057 0.000 0.850 252 Q CB -1.096 27.684 28.738 0.070 0.000 0.901 252 Q HN 0.417 nan 8.270 nan 0.000 0.422 253 I N 0.904 121.496 120.570 0.036 0.000 2.127 253 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 253 I C 2.647 178.769 176.117 0.007 0.000 1.075 253 I CA 1.844 63.154 61.300 0.016 0.000 1.334 253 I CB -0.130 37.818 38.000 -0.086 0.000 1.040 253 I HN 0.393 nan 8.210 nan 0.000 0.405 254 S N 0.677 116.354 115.700 -0.038 0.000 2.419 254 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 254 S C 1.492 176.103 174.600 0.019 0.000 1.016 254 S CA 1.116 59.299 58.200 -0.029 0.000 0.974 254 S CB -0.348 62.825 63.200 -0.046 0.000 0.786 254 S HN 0.449 nan 8.310 nan 0.000 0.492 255 N N 0.191 118.916 118.700 0.041 0.000 2.280 255 N HA 0.176 4.916 4.740 -0.000 0.000 0.192 255 N C 0.278 175.824 175.510 0.060 0.000 1.109 255 N CA -0.112 52.961 53.050 0.038 0.000 0.855 255 N CB -0.193 38.308 38.487 0.023 0.000 0.974 255 N HN 0.456 nan 8.380 nan 0.000 0.482 256 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 256 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 256 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 256 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 256 Y HN 0.000 nan 8.280 nan 0.000 0.758