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 1y5y_1_D DATA FIRST_RESID 3002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRKS A 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 3002 A HA 0.000 nan 4.320 nan 0.000 0.244 3002 A C 0.000 177.578 177.584 -0.009 0.000 1.274 3002 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 3002 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 3003 K N 0.758 121.154 120.400 -0.007 0.000 2.339 3003 K HA 0.560 4.880 4.320 0.001 0.000 0.286 3003 K C -1.169 175.428 176.600 -0.005 0.000 1.050 3003 K CA -0.120 56.163 56.287 -0.007 0.000 0.956 3003 K CB 0.102 32.598 32.500 -0.006 0.000 0.990 3003 K HN 0.451 nan 8.250 nan 0.000 0.475 3004 I N 5.001 125.568 120.570 -0.005 0.000 2.347 3004 I HA 0.080 4.251 4.170 0.001 0.000 0.283 3004 I C 0.831 176.950 176.117 0.004 0.000 1.058 3004 I CA -0.315 60.985 61.300 -0.000 0.000 1.202 3004 I CB 1.394 39.393 38.000 -0.002 0.000 1.386 3004 I HN 0.735 nan 8.210 nan 0.000 0.475 3005 T N 1.371 115.929 114.554 0.006 0.000 3.054 3005 T HA 0.275 4.626 4.350 0.001 0.000 0.255 3005 T C 0.365 175.073 174.700 0.014 0.000 1.035 3005 T CA -0.254 61.852 62.100 0.009 0.000 0.941 3005 T CB -0.029 68.843 68.868 0.006 0.000 1.026 3005 T HN 0.558 nan 8.240 nan 0.000 0.533 3006 K N -0.200 120.210 120.400 0.016 0.000 2.507 3006 K HA 0.606 4.926 4.320 0.001 0.000 0.284 3006 K C -1.449 175.166 176.600 0.025 0.000 1.038 3006 K CA -1.000 55.298 56.287 0.020 0.000 0.903 3006 K CB 1.192 33.701 32.500 0.014 0.000 1.531 3006 K HN -0.117 nan 8.250 nan 0.000 0.430 3007 V N 2.316 122.246 119.914 0.027 0.000 2.585 3007 V HA 0.068 4.188 4.120 0.001 0.000 0.296 3007 V C -0.270 175.840 176.094 0.028 0.000 1.035 3007 V CA 0.204 62.525 62.300 0.033 0.000 1.084 3007 V CB 0.641 32.483 31.823 0.032 0.000 0.953 3007 V HN 0.539 nan 8.190 nan 0.000 0.483 3008 Q N 3.476 123.294 119.800 0.030 0.000 2.394 3008 Q HA 0.655 4.995 4.340 0.001 0.000 0.273 3008 Q C -1.136 174.881 176.000 0.028 0.000 1.089 3008 Q CA -0.630 55.187 55.803 0.023 0.000 0.812 3008 Q CB 2.652 31.399 28.738 0.016 0.000 1.353 3008 Q HN 0.496 nan 8.270 nan 0.000 0.438 3009 V N 0.329 120.257 119.914 0.022 0.000 2.604 3009 V HA 0.909 5.030 4.120 0.001 0.000 0.305 3009 V C 0.107 176.208 176.094 0.011 0.000 1.043 3009 V CA -0.613 61.702 62.300 0.025 0.000 0.888 3009 V CB 1.950 33.790 31.823 0.029 0.000 0.995 3009 V HN 0.853 nan 8.190 nan 0.000 0.429 3010 G N 2.999 111.800 108.800 0.003 0.000 2.680 3010 G HA2 0.863 4.823 3.960 0.001 0.000 0.290 3010 G HA3 0.863 4.823 3.960 0.001 0.000 0.290 3010 G C -1.389 173.491 174.900 -0.033 0.000 1.355 3010 G CA -0.516 44.574 45.100 -0.015 0.000 0.903 3010 G HN 0.890 nan 8.290 nan 0.000 0.474 3011 E N -1.484 118.686 120.200 -0.050 0.000 2.407 3011 E HA 0.789 5.139 4.350 0.001 0.000 0.279 3011 E C -0.886 175.655 176.600 -0.098 0.000 1.012 3011 E CA -0.517 55.825 56.400 -0.096 0.000 0.800 3011 E CB 1.434 31.096 29.700 -0.064 0.000 1.276 3011 E HN 1.631 nan 8.360 nan 0.000 0.452 3012 A N 0.894 123.618 122.820 -0.159 0.000 2.605 3012 A HA 0.693 5.014 4.320 0.001 0.000 0.294 3012 A C -2.143 175.382 177.584 -0.099 0.000 1.062 3012 A CA -0.706 51.272 52.037 -0.098 0.000 0.682 3012 A CB 1.432 20.382 19.000 -0.082 0.000 1.278 3012 A HN 0.894 nan 8.150 nan 0.000 0.410 3013 L N 1.561 122.776 121.223 -0.014 0.000 2.376 3013 L HA 0.819 5.159 4.340 0.001 0.000 0.275 3013 L C -1.495 175.358 176.870 -0.028 0.000 0.987 3013 L CA -0.331 54.529 54.840 0.032 0.000 0.828 3013 L CB 1.814 43.927 42.059 0.090 0.000 1.249 3013 L HN 0.626 nan 8.230 nan 0.000 0.409 3014 V N 4.656 124.536 119.914 -0.056 0.000 2.808 3014 V HA 1.010 5.130 4.120 0.001 0.000 0.308 3014 V C 0.309 176.194 176.094 -0.349 0.000 1.099 3014 V CA 0.113 62.333 62.300 -0.133 0.000 0.920 3014 V CB 1.203 32.992 31.823 -0.057 0.000 1.014 3014 V HN 1.164 nan 8.190 nan 0.000 0.425 3015 G N 4.102 112.559 108.800 -0.571 0.000 2.422 3015 G HA2 0.279 4.240 3.960 0.001 0.000 0.607 3015 G HA3 0.279 4.240 3.960 0.001 0.000 0.607 3015 G C -1.557 172.985 174.900 -0.596 0.000 1.270 3015 G CA -0.012 44.335 45.100 -1.255 0.000 0.992 3015 G HN 1.234 nan 8.290 nan 0.000 0.499 3016 D N -1.576 118.546 120.400 -0.464 0.000 2.626 3016 D HA 0.824 5.464 4.640 0.001 0.000 0.278 3016 D C 0.949 177.258 176.300 0.016 0.000 1.211 3016 D CA 0.806 54.731 54.000 -0.123 0.000 0.903 3016 D CB 0.810 41.579 40.800 -0.053 0.000 1.408 3016 D HN 2.228 nan 8.370 nan 0.000 0.454 3017 G N 0.113 108.920 108.800 0.011 0.000 2.601 3017 G HA2 -0.333 3.627 3.960 0.001 0.000 0.261 3017 G HA3 -0.333 3.627 3.960 0.001 0.000 0.261 3017 G C 0.466 175.381 174.900 0.024 0.000 1.289 3017 G CA 0.334 45.453 45.100 0.032 0.000 0.920 3017 G HN 0.628 nan 8.290 nan 0.000 0.571 3018 N N 0.854 119.580 118.700 0.045 0.000 2.459 3018 N HA 0.001 4.742 4.740 0.001 0.000 0.181 3018 N C 1.689 177.279 175.510 0.133 0.000 1.046 3018 N CA 1.546 54.625 53.050 0.048 0.000 0.904 3018 N CB -0.028 38.489 38.487 0.049 0.000 0.964 3018 N HN 0.629 nan 8.380 nan 0.000 0.444 3019 E N 0.283 120.592 120.200 0.183 0.000 2.465 3019 E HA 0.077 4.427 4.350 0.001 0.000 0.191 3019 E C 0.088 176.917 176.600 0.382 0.000 1.053 3019 E CA -0.223 56.333 56.400 0.261 0.000 0.869 3019 E CB 0.284 30.116 29.700 0.221 0.000 0.977 3019 E HN -0.040 nan 8.360 nan 0.000 0.483 3020 V N 1.287 121.347 119.914 0.243 0.000 2.720 3020 V HA 0.133 4.254 4.120 0.001 0.000 0.307 3020 V C -0.013 176.218 176.094 0.228 0.000 1.071 3020 V CA 0.161 62.531 62.300 0.118 0.000 1.199 3020 V CB 0.342 32.180 31.823 0.024 0.000 0.900 3020 V HN 0.267 nan 8.190 nan 0.000 0.494 3021 A N 6.780 129.699 122.820 0.165 0.000 2.304 3021 A HA 0.538 4.859 4.320 0.001 0.000 0.323 3021 A C -0.375 177.293 177.584 0.141 0.000 1.195 3021 A CA -0.525 51.623 52.037 0.185 0.000 0.826 3021 A CB 0.513 19.622 19.000 0.182 0.000 1.184 3021 A HN 1.057 nan 8.150 nan 0.000 0.496 3022 H N 4.091 123.204 119.070 0.071 0.000 2.587 3022 H HA 0.492 5.049 4.556 0.001 0.000 0.325 3022 H C -1.544 173.803 175.328 0.033 0.000 1.012 3022 H CA -0.491 55.561 56.048 0.007 0.000 1.213 3022 H CB 0.742 30.445 29.762 -0.098 0.000 1.431 3022 H HN 0.459 nan 8.280 nan 0.000 0.492 3023 I N 4.581 124.864 120.570 -0.478 0.000 2.433 3023 I HA 0.159 4.330 4.170 0.001 0.000 0.292 3023 I C -0.406 175.483 176.117 -0.379 0.000 1.001 3023 I CA -0.584 60.524 61.300 -0.320 0.000 1.119 3023 I CB 1.859 39.748 38.000 -0.184 0.000 1.289 3023 I HN 0.595 nan 8.210 nan 0.000 0.438 3024 D N 6.455 126.732 120.400 -0.205 0.000 2.278 3024 D HA 0.622 5.262 4.640 0.001 0.000 0.245 3024 D C -0.798 175.480 176.300 -0.036 0.000 1.052 3024 D CA -0.115 53.837 54.000 -0.080 0.000 0.834 3024 D CB 2.697 43.533 40.800 0.060 0.000 1.194 3024 D HN 0.353 nan 8.370 nan 0.000 0.481 3025 L N 2.538 123.754 121.223 -0.011 0.000 2.422 3025 L HA 0.611 4.952 4.340 0.001 0.000 0.264 3025 L C -1.603 175.298 176.870 0.052 0.000 0.984 3025 L CA -0.576 54.272 54.840 0.014 0.000 0.819 3025 L CB 1.864 43.906 42.059 -0.029 0.000 1.330 3025 L HN 0.312 nan 8.230 nan 0.000 0.410 3026 I N 5.197 125.821 120.570 0.090 0.000 2.545 3026 I HA 0.510 4.681 4.170 0.001 0.000 0.292 3026 I C -1.048 175.128 176.117 0.099 0.000 1.040 3026 I CA -0.591 60.765 61.300 0.093 0.000 1.068 3026 I CB 2.314 40.385 38.000 0.119 0.000 1.251 3026 I HN 0.538 nan 8.210 nan 0.000 0.424 3027 I N 4.154 124.769 120.570 0.075 0.000 2.582 3027 I HA 0.852 5.022 4.170 0.001 0.000 0.292 3027 I C -0.700 175.462 176.117 0.075 0.000 1.066 3027 I CA -0.060 61.286 61.300 0.077 0.000 1.053 3027 I CB 2.093 40.117 38.000 0.039 0.000 1.241 3027 I HN 0.693 nan 8.210 nan 0.000 0.421 3028 G N 6.343 115.203 108.800 0.100 0.000 2.646 3028 G HA2 0.582 4.543 3.960 0.001 0.000 0.291 3028 G HA3 0.582 4.543 3.960 0.001 0.000 0.291 3028 G C -3.394 171.583 174.900 0.127 0.000 1.445 3028 G CA -0.877 44.278 45.100 0.092 0.000 0.814 3028 G HN 0.356 nan 8.290 nan 0.000 0.495 3029 P HA 0.383 nan 4.420 nan 0.000 0.281 3029 P C -0.345 177.058 177.300 0.171 0.000 1.281 3029 P CA -0.650 62.513 63.100 0.106 0.000 0.811 3029 P CB 1.355 33.085 31.700 0.050 0.000 1.154 3030 R N -0.657 119.949 120.500 0.176 0.000 2.698 3030 R HA 0.268 4.608 4.340 0.001 0.000 0.266 3030 R C 1.347 177.695 176.300 0.080 0.000 1.026 3030 R CA 1.393 57.605 56.100 0.188 0.000 1.102 3030 R CB -0.841 29.535 30.300 0.128 0.000 0.978 3030 R HN 0.913 nan 8.270 nan 0.000 0.436 3031 G N 0.802 109.625 108.800 0.039 0.000 2.179 3031 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 3031 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 3031 G C 0.113 175.015 174.900 0.004 0.000 0.977 3031 G CA 0.524 45.632 45.100 0.013 0.000 0.641 3031 G HN 0.745 nan 8.290 nan 0.000 0.533 3032 S N -0.674 115.030 115.700 0.006 0.000 2.718 3032 S HA 0.771 5.241 4.470 0.001 0.000 0.300 3032 S C -1.299 173.290 174.600 -0.018 0.000 1.117 3032 S CA -0.821 57.382 58.200 0.005 0.000 1.002 3032 S CB 2.651 65.868 63.200 0.028 0.000 1.092 3032 S HN -0.105 nan 8.310 nan 0.000 0.542 3033 P HA 0.070 nan 4.420 nan 0.000 0.225 3033 P C 1.313 178.605 177.300 -0.014 0.000 1.148 3033 P CA 1.389 64.481 63.100 -0.015 0.000 0.779 3033 P CB -0.194 31.505 31.700 -0.003 0.000 0.780 3034 A N -0.025 122.799 122.820 0.007 0.000 1.902 3034 A HA -0.236 4.084 4.320 0.001 0.000 0.217 3034 A C 2.319 179.872 177.584 -0.051 0.000 1.181 3034 A CA 1.701 53.763 52.037 0.042 0.000 0.623 3034 A CB -1.127 17.936 19.000 0.104 0.000 0.818 3034 A HN 0.210 nan 8.150 nan 0.000 0.443 3035 E N -0.804 119.254 120.200 -0.236 0.000 2.072 3035 E HA -0.145 4.206 4.350 0.001 0.000 0.191 3035 E C 1.930 178.326 176.600 -0.340 0.000 0.985 3035 E CA 1.590 57.558 56.400 -0.720 0.000 0.801 3035 E CB -0.154 29.149 29.700 -0.663 0.000 0.750 3035 E HN 0.512 nan 8.360 nan 0.000 0.452 3036 T N 0.449 114.905 114.554 -0.163 0.000 2.777 3036 T HA -0.090 4.260 4.350 0.001 0.000 0.266 3036 T C 1.821 176.494 174.700 -0.044 0.000 1.040 3036 T CA 1.272 63.322 62.100 -0.083 0.000 1.141 3036 T CB -0.252 68.582 68.868 -0.057 0.000 0.868 3036 T HN 0.334 nan 8.240 nan 0.000 0.444 3037 A N 0.651 123.454 122.820 -0.029 0.000 1.969 3037 A HA 0.040 4.360 4.320 0.001 0.000 0.218 3037 A C 1.972 179.559 177.584 0.005 0.000 1.169 3037 A CA 1.007 53.029 52.037 -0.024 0.000 0.635 3037 A CB -0.885 18.105 19.000 -0.017 0.000 0.810 3037 A HN 0.511 nan 8.150 nan 0.000 0.445 3038 F N 0.433 120.322 119.950 -0.101 0.000 2.075 3038 F HA -0.270 4.257 4.527 0.000 0.000 0.297 3038 F C 2.470 178.245 175.800 -0.041 0.000 1.113 3038 F CA 2.031 60.005 58.000 -0.043 0.000 1.218 3038 F CB -0.555 38.398 39.000 -0.079 0.000 0.984 3038 F HN 0.302 nan 8.300 nan 0.000 0.472 3039 C N 1.002 120.399 119.300 0.162 0.000 2.436 3039 C HA -0.185 4.276 4.460 0.001 0.000 0.277 3039 C C 2.608 177.578 174.990 -0.034 0.000 1.241 3039 C CA 1.334 60.403 59.018 0.084 0.000 1.721 3039 C CB -1.456 26.329 27.740 0.074 0.000 2.043 3039 C HN 0.554 nan 8.230 nan 0.000 0.472 3040 N N 0.860 119.534 118.700 -0.043 0.000 2.166 3040 N HA -0.082 4.658 4.740 0.001 0.000 0.186 3040 N C 1.896 177.346 175.510 -0.100 0.000 1.019 3040 N CA 1.733 54.746 53.050 -0.062 0.000 0.856 3040 N CB -0.675 37.776 38.487 -0.060 0.000 0.993 3040 N HN 0.650 nan 8.380 nan 0.000 0.426 3041 G N 1.109 109.821 108.800 -0.146 0.000 2.422 3041 G HA2 -0.160 3.800 3.960 0.001 0.000 0.218 3041 G HA3 -0.160 3.800 3.960 0.001 0.000 0.218 3041 G C 1.606 176.401 174.900 -0.175 0.000 1.140 3041 G CA 0.219 45.204 45.100 -0.191 0.000 0.775 3041 G HN 0.224 nan 8.290 nan 0.000 0.545 3042 L N 0.682 121.769 121.223 -0.228 0.000 2.109 3042 L HA 0.097 4.437 4.340 0.001 0.000 0.207 3042 L C 2.756 179.579 176.870 -0.079 0.000 1.086 3042 L CA 1.205 55.934 54.840 -0.186 0.000 0.760 3042 L CB -0.157 41.747 42.059 -0.258 0.000 0.910 3042 L HN 0.063 nan 8.230 nan 0.000 0.437 3043 V N -0.543 119.331 119.914 -0.066 0.000 2.488 3043 V HA -0.152 3.968 4.120 0.001 0.000 0.246 3043 V C 1.210 177.292 176.094 -0.021 0.000 1.046 3043 V CA 1.250 63.532 62.300 -0.029 0.000 1.053 3043 V CB -0.754 31.056 31.823 -0.022 0.000 0.679 3043 V HN 0.547 nan 8.190 nan 0.000 0.458 3044 N N 1.666 120.345 118.700 -0.035 0.000 2.558 3044 N HA 0.131 4.872 4.740 0.001 0.000 0.233 3044 N C -0.717 174.788 175.510 -0.008 0.000 1.038 3044 N CA -0.225 52.810 53.050 -0.025 0.000 0.934 3044 N CB 0.164 38.623 38.487 -0.046 0.000 1.175 3044 N HN 0.309 nan 8.380 nan 0.000 0.512 3045 N N 2.091 120.804 118.700 0.022 0.000 2.402 3045 N HA 0.544 5.284 4.740 0.001 0.000 0.294 3045 N C -1.191 174.366 175.510 0.080 0.000 1.203 3045 N CA -0.274 52.811 53.050 0.058 0.000 0.838 3045 N CB 1.679 40.207 38.487 0.069 0.000 1.306 3045 N HN 0.452 nan 8.380 nan 0.000 0.510 3046 K N -1.003 119.475 120.400 0.130 0.000 2.499 3046 K HA 0.325 4.646 4.320 0.001 0.000 0.277 3046 K C -1.174 175.552 176.600 0.210 0.000 1.025 3046 K CA -0.803 55.579 56.287 0.159 0.000 0.900 3046 K CB 0.443 33.037 32.500 0.156 0.000 1.494 3046 K HN 0.454 nan 8.250 nan 0.000 0.442 3047 H N 0.283 119.428 119.070 0.125 0.000 3.070 3047 H HA 0.249 4.805 4.556 0.001 0.000 0.313 3047 H C 1.255 176.681 175.328 0.163 0.000 0.997 3047 H CA 2.369 58.484 56.048 0.112 0.000 1.438 3047 H CB 0.020 29.835 29.762 0.087 0.000 1.455 3047 H HN 0.736 nan 8.280 nan 0.000 0.575 3048 G N 3.671 112.290 108.800 -0.301 0.000 2.212 3048 G HA2 -0.282 3.678 3.960 0.001 0.000 0.266 3048 G HA3 -0.282 3.678 3.960 0.001 0.000 0.266 3048 G C 0.017 174.591 174.900 -0.543 0.000 0.978 3048 G CA 0.424 45.320 45.100 -0.340 0.000 0.632 3048 G HN 0.537 nan 8.290 nan 0.000 0.537 3049 F N 1.164 121.097 119.950 -0.028 0.000 2.610 3049 F HA 0.637 5.164 4.527 0.000 0.000 0.355 3049 F C 0.421 176.235 175.800 0.022 0.000 1.140 3049 F CA -0.186 57.816 58.000 0.003 0.000 1.037 3049 F CB 2.106 41.111 39.000 0.008 0.000 1.287 3049 F HN 0.079 nan 8.300 nan 0.000 0.457 3050 T N 1.478 116.081 114.554 0.082 0.000 2.922 3050 T HA 0.810 5.161 4.350 0.001 0.000 0.281 3050 T C -0.602 174.166 174.700 0.113 0.000 1.005 3050 T CA -0.441 61.720 62.100 0.101 0.000 0.982 3050 T CB 1.272 70.211 68.868 0.118 0.000 1.158 3050 T HN 0.592 nan 8.240 nan 0.000 0.566 3051 S N 1.639 117.397 115.700 0.096 0.000 2.536 3051 S HA 0.735 5.205 4.470 0.001 0.000 0.271 3051 S C -1.204 173.429 174.600 0.056 0.000 1.134 3051 S CA -0.971 57.286 58.200 0.096 0.000 0.897 3051 S CB 0.960 64.210 63.200 0.084 0.000 1.094 3051 S HN 0.934 nan 8.310 nan 0.000 0.473 3052 L N -0.081 121.157 121.223 0.025 0.000 2.393 3052 L HA 0.784 5.124 4.340 0.001 0.000 0.260 3052 L C -1.614 175.277 176.870 0.036 0.000 1.002 3052 L CA -1.351 53.516 54.840 0.046 0.000 0.818 3052 L CB 1.421 43.506 42.059 0.043 0.000 1.369 3052 L HN 0.588 nan 8.230 nan 0.000 0.412 3053 L N 2.647 123.912 121.223 0.069 0.000 2.283 3053 L HA 0.558 4.898 4.340 0.001 0.000 0.287 3053 L C 0.632 177.566 176.870 0.106 0.000 1.073 3053 L CA 0.199 55.105 54.840 0.109 0.000 0.822 3053 L CB 0.821 42.962 42.059 0.136 0.000 1.186 3053 L HN 0.855 nan 8.230 nan 0.000 0.436 3054 A N 5.010 127.889 122.820 0.097 0.000 2.477 3054 A HA 0.511 4.832 4.320 0.001 0.000 0.246 3054 A C -0.202 177.431 177.584 0.081 0.000 1.078 3054 A CA 0.009 52.089 52.037 0.071 0.000 0.770 3054 A CB 0.112 19.138 19.000 0.043 0.000 1.011 3054 A HN 0.817 nan 8.150 nan 0.000 0.494 3055 V N 1.452 121.419 119.914 0.087 0.000 2.823 3055 V HA 0.623 4.744 4.120 0.001 0.000 0.312 3055 V C 0.611 176.769 176.094 0.106 0.000 1.072 3055 V CA -0.185 62.169 62.300 0.089 0.000 0.937 3055 V CB 1.576 33.456 31.823 0.094 0.000 1.013 3055 V HN 1.009 nan 8.190 nan 0.000 0.430 3056 I N 0.516 121.142 120.570 0.094 0.000 3.226 3056 I HA 0.773 4.943 4.170 0.001 0.000 0.277 3056 I C 0.757 177.001 176.117 0.210 0.000 1.243 3056 I CA 0.941 62.318 61.300 0.128 0.000 1.459 3056 I CB 0.066 38.101 38.000 0.058 0.000 1.093 3056 I HN 0.920 nan 8.210 nan 0.000 0.453 3057 A N 0.435 123.332 122.820 0.129 0.000 2.601 3057 A HA 0.706 5.026 4.320 0.001 0.000 0.291 3057 A C -2.923 174.701 177.584 0.066 0.000 1.075 3057 A CA -1.271 50.821 52.037 0.092 0.000 0.671 3057 A CB 0.249 19.292 19.000 0.072 0.000 1.277 3057 A HN -0.102 nan 8.150 nan 0.000 0.417 3058 P HA 0.124 nan 4.420 nan 0.000 0.264 3058 P C -0.006 177.316 177.300 0.037 0.000 1.183 3058 P CA 0.692 63.815 63.100 0.038 0.000 0.763 3058 P CB 0.170 31.883 31.700 0.021 0.000 0.807 3059 N N 0.040 118.763 118.700 0.040 0.000 2.741 3059 N HA -0.208 4.532 4.740 0.001 0.000 0.251 3059 N C -0.554 174.979 175.510 0.038 0.000 1.112 3059 N CA 0.773 53.845 53.050 0.036 0.000 0.750 3059 N CB -1.064 37.439 38.487 0.027 0.000 1.119 3059 N HN 0.287 nan 8.380 nan 0.000 0.561 3060 L N 0.414 121.665 121.223 0.047 0.000 2.489 3060 L HA 0.419 4.760 4.340 0.001 0.000 0.257 3060 L C -2.402 174.500 176.870 0.053 0.000 1.215 3060 L CA -1.291 53.576 54.840 0.045 0.000 0.915 3060 L CB 1.466 43.551 42.059 0.043 0.000 1.146 3060 L HN -0.179 nan 8.230 nan 0.000 0.494 3061 P HA 0.204 nan 4.420 nan 0.000 0.274 3061 P C -0.291 177.034 177.300 0.042 0.000 1.237 3061 P CA -0.358 62.777 63.100 0.059 0.000 0.793 3061 P CB 0.738 32.480 31.700 0.070 0.000 0.977 3062 C N 1.282 120.606 119.300 0.041 0.000 2.520 3062 C HA 0.591 5.052 4.460 0.001 0.000 0.376 3062 C C 0.073 175.067 174.990 0.007 0.000 1.268 3062 C CA -0.622 58.407 59.018 0.020 0.000 2.414 3062 C CB -0.156 27.593 27.740 0.014 0.000 2.521 3062 C HN 0.378 nan 8.230 nan 0.000 0.618 3063 K N 2.596 122.986 120.400 -0.016 0.000 2.378 3063 K HA 0.591 4.911 4.320 0.001 0.000 0.252 3063 K C -2.627 173.941 176.600 -0.053 0.000 0.931 3063 K CA -1.616 54.643 56.287 -0.047 0.000 0.794 3063 K CB 2.126 34.595 32.500 -0.052 0.000 1.181 3063 K HN 0.570 nan 8.250 nan 0.000 0.425 3064 P HA -0.015 nan 4.420 nan 0.000 0.270 3064 P C -0.428 176.805 177.300 -0.111 0.000 1.223 3064 P CA -0.323 62.695 63.100 -0.138 0.000 0.785 3064 P CB 0.436 32.039 31.700 -0.161 0.000 0.923 3065 N N 0.908 119.486 118.700 -0.204 0.000 2.294 3065 N HA 0.002 4.742 4.740 0.001 0.000 0.263 3065 N C -0.032 175.536 175.510 0.097 0.000 1.281 3065 N CA 1.044 54.030 53.050 -0.107 0.000 0.846 3065 N CB -0.419 37.801 38.487 -0.446 0.000 1.061 3065 N HN 0.362 nan 8.380 nan 0.000 0.478 3066 T N 2.663 117.390 114.554 0.288 0.000 2.840 3066 T HA 0.328 4.678 4.350 0.001 0.000 0.287 3066 T C -0.194 174.724 174.700 0.363 0.000 0.991 3066 T CA -0.566 61.721 62.100 0.312 0.000 0.964 3066 T CB 1.358 70.305 68.868 0.131 0.000 0.954 3066 T HN 0.231 nan 8.240 nan 0.000 0.438 3067 L N 4.598 126.044 121.223 0.372 0.000 2.265 3067 L HA 0.663 5.004 4.340 0.001 0.000 0.289 3067 L C -0.443 176.514 176.870 0.144 0.000 1.033 3067 L CA -0.351 54.570 54.840 0.135 0.000 0.814 3067 L CB 0.849 42.868 42.059 -0.067 0.000 1.203 3067 L HN 0.674 nan 8.230 nan 0.000 0.423 3068 M N 5.900 125.518 119.600 0.030 0.000 2.336 3068 M HA 0.589 5.069 4.480 0.001 0.000 0.342 3068 M C -1.612 174.621 176.300 -0.111 0.000 1.128 3068 M CA -0.612 54.584 55.300 -0.174 0.000 1.016 3068 M CB 1.105 33.613 32.600 -0.153 0.000 1.665 3068 M HN 0.590 nan 8.290 nan 0.000 0.445 3069 F N 2.345 122.266 119.950 -0.049 0.000 2.601 3069 F HA 0.556 5.083 4.527 0.001 0.000 0.309 3069 F C -0.726 175.056 175.800 -0.030 0.000 1.089 3069 F CA -1.348 56.627 58.000 -0.041 0.000 0.940 3069 F CB 0.645 39.649 39.000 0.007 0.000 1.273 3069 F HN 0.574 nan 8.300 nan 0.000 0.450 3070 N N 1.639 120.379 118.700 0.068 0.000 2.530 3070 N HA 0.216 4.956 4.740 0.001 0.000 0.277 3070 N C -0.208 175.390 175.510 0.145 0.000 1.168 3070 N CA -0.546 52.487 53.050 -0.029 0.000 0.979 3070 N CB 1.925 40.299 38.487 -0.188 0.000 1.141 3070 N HN 0.662 nan 8.380 nan 0.000 0.459 3071 K N 0.500 120.934 120.400 0.056 0.000 2.348 3071 K HA 0.200 4.521 4.320 0.001 0.000 0.194 3071 K C -0.027 176.530 176.600 -0.072 0.000 1.052 3071 K CA 0.151 56.526 56.287 0.146 0.000 1.004 3071 K CB 0.400 33.022 32.500 0.203 0.000 0.873 3071 K HN 0.413 nan 8.250 nan 0.000 0.523 3072 V N 2.754 122.434 119.914 -0.389 0.000 2.427 3072 V HA 0.145 4.265 4.120 0.001 0.000 0.286 3072 V C 0.016 175.861 176.094 -0.414 0.000 1.034 3072 V CA -0.651 61.377 62.300 -0.453 0.000 0.893 3072 V CB 1.492 32.945 31.823 -0.615 0.000 0.982 3072 V HN 0.150 nan 8.190 nan 0.000 0.452 3073 T N 6.172 120.517 114.554 -0.347 0.000 2.905 3073 T HA 0.156 4.506 4.350 0.001 0.000 0.299 3073 T C 0.111 174.598 174.700 -0.354 0.000 1.024 3073 T CA 0.505 62.292 62.100 -0.523 0.000 1.151 3073 T CB -0.117 68.665 68.868 -0.143 0.000 0.987 3073 T HN 0.384 nan 8.240 nan 0.000 0.535 3074 I N 4.280 124.602 120.570 -0.413 0.000 2.291 3074 I HA 0.151 4.322 4.170 0.001 0.000 0.292 3074 I C 1.203 177.222 176.117 -0.163 0.000 1.064 3074 I CA -0.313 60.851 61.300 -0.226 0.000 1.269 3074 I CB 0.571 38.450 38.000 -0.203 0.000 1.418 3074 I HN 0.629 nan 8.210 nan 0.000 0.485 3075 N N 4.376 123.037 118.700 -0.064 0.000 2.322 3075 N HA 0.037 4.777 4.740 0.001 0.000 0.181 3075 N C -0.275 175.241 175.510 0.010 0.000 1.088 3075 N CA 0.323 53.364 53.050 -0.015 0.000 0.885 3075 N CB 0.498 39.013 38.487 0.047 0.000 1.013 3075 N HN 0.684 nan 8.380 nan 0.000 0.472 3076 D N -1.879 118.528 120.400 0.011 0.000 2.643 3076 D HA 0.365 5.005 4.640 0.001 0.000 0.283 3076 D C 0.506 176.807 176.300 0.002 0.000 1.242 3076 D CA -0.644 53.367 54.000 0.017 0.000 0.863 3076 D CB 0.475 41.302 40.800 0.045 0.000 1.382 3076 D HN -0.148 nan 8.370 nan 0.000 0.444 3077 A N 0.085 122.906 122.820 0.001 0.000 1.908 3077 A HA -0.217 4.103 4.320 0.001 0.000 0.218 3077 A C 2.053 179.634 177.584 -0.005 0.000 1.181 3077 A CA 1.923 53.956 52.037 -0.006 0.000 0.627 3077 A CB -0.715 18.278 19.000 -0.012 0.000 0.818 3077 A HN 0.535 nan 8.150 nan 0.000 0.445 3078 R N -0.035 120.457 120.500 -0.014 0.000 2.096 3078 R HA -0.199 4.141 4.340 0.001 0.000 0.240 3078 R C 2.135 178.416 176.300 -0.032 0.000 1.139 3078 R CA 2.332 58.412 56.100 -0.034 0.000 0.952 3078 R CB -0.550 29.711 30.300 -0.064 0.000 0.854 3078 R HN 0.758 nan 8.270 nan 0.000 0.436 3079 Q N -0.742 119.041 119.800 -0.029 0.000 2.123 3079 Q HA -0.015 4.325 4.340 0.001 0.000 0.199 3079 Q C 2.120 178.126 176.000 0.009 0.000 0.966 3079 Q CA 1.346 57.130 55.803 -0.032 0.000 0.845 3079 Q CB -0.053 28.663 28.738 -0.037 0.000 0.907 3079 Q HN 0.425 nan 8.270 nan 0.000 0.439 3080 A N 0.373 123.225 122.820 0.052 0.000 1.902 3080 A HA -0.135 4.185 4.320 0.001 0.000 0.217 3080 A C 2.305 180.057 177.584 0.281 0.000 1.181 3080 A CA 1.251 53.404 52.037 0.193 0.000 0.623 3080 A CB -0.656 18.426 19.000 0.136 0.000 0.818 3080 A HN 0.205 nan 8.150 nan 0.000 0.443 3081 V N 0.003 119.991 119.914 0.125 0.000 2.343 3081 V HA -0.320 3.800 4.120 0.001 0.000 0.247 3081 V C 2.631 178.781 176.094 0.093 0.000 1.051 3081 V CA 2.249 64.613 62.300 0.107 0.000 1.036 3081 V CB -0.929 30.913 31.823 0.030 0.000 0.654 3081 V HN 0.644 nan 8.190 nan 0.000 0.451 3082 Q N -1.100 118.723 119.800 0.038 0.000 2.124 3082 Q HA -0.274 4.067 4.340 0.001 0.000 0.202 3082 Q C 2.217 178.214 176.000 -0.005 0.000 0.977 3082 Q CA 2.079 57.886 55.803 0.006 0.000 0.850 3082 Q CB -0.304 28.419 28.738 -0.025 0.000 0.901 3082 Q HN 0.581 nan 8.270 nan 0.000 0.429 3083 M N -0.168 119.414 119.600 -0.029 0.000 2.077 3083 M HA -0.115 4.366 4.480 0.001 0.000 0.261 3083 M C 1.325 177.489 176.300 -0.225 0.000 1.070 3083 M CA 1.752 56.948 55.300 -0.174 0.000 1.125 3083 M CB -0.196 32.224 32.600 -0.300 0.000 1.339 3083 M HN 0.109 nan 8.290 nan 0.000 0.409 3084 F N -0.438 119.501 119.950 -0.019 0.000 2.456 3084 F HA 0.199 4.727 4.527 0.001 0.000 0.298 3084 F C 2.039 177.842 175.800 0.005 0.000 1.104 3084 F CA 0.844 58.840 58.000 -0.006 0.000 1.435 3084 F CB -0.995 37.998 39.000 -0.012 0.000 1.078 3084 F HN 0.296 nan 8.300 nan 0.000 0.546 3085 G N 0.650 109.540 108.800 0.150 0.000 2.593 3085 G HA2 0.005 3.965 3.960 0.001 0.000 0.212 3085 G HA3 0.005 3.965 3.960 0.001 0.000 0.212 3085 G C -0.927 174.016 174.900 0.071 0.000 1.934 3085 G CA 0.276 45.428 45.100 0.087 0.000 0.861 3085 G HN 0.029 nan 8.290 nan 0.000 0.629 3086 P HA -0.089 nan 4.420 nan 0.000 0.215 3086 P C 1.989 179.329 177.300 0.066 0.000 1.157 3086 P CA 2.382 65.514 63.100 0.054 0.000 0.868 3086 P CB -0.158 31.551 31.700 0.015 0.000 0.788 3087 A N 0.251 123.087 122.820 0.027 0.000 1.877 3087 A HA -0.227 4.093 4.320 0.001 0.000 0.216 3087 A C 2.569 180.156 177.584 0.005 0.000 1.186 3087 A CA 1.940 53.981 52.037 0.007 0.000 0.620 3087 A CB -1.635 17.342 19.000 -0.039 0.000 0.822 3087 A HN 0.244 nan 8.150 nan 0.000 0.443 3088 Q N -1.369 118.430 119.800 -0.003 0.000 2.061 3088 Q HA -0.301 4.040 4.340 0.001 0.000 0.204 3088 Q C 2.024 178.067 176.000 0.072 0.000 0.984 3088 Q CA 2.176 57.983 55.803 0.006 0.000 0.846 3088 Q CB -0.301 28.449 28.738 0.019 0.000 0.902 3088 Q HN 0.818 nan 8.270 nan 0.000 0.421 3089 H N -0.722 118.359 119.070 0.019 0.000 2.353 3089 H HA -0.028 4.529 4.556 0.000 0.000 0.300 3089 H C 1.768 177.134 175.328 0.062 0.000 1.090 3089 H CA 1.986 58.053 56.048 0.033 0.000 1.327 3089 H CB -0.519 29.254 29.762 0.019 0.000 1.383 3089 H HN 0.413 nan 8.280 nan 0.000 0.508 3090 G N -0.394 108.444 108.800 0.063 0.000 2.421 3090 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 3090 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 3090 G C 1.885 176.836 174.900 0.085 0.000 1.171 3090 G CA 1.119 46.279 45.100 0.100 0.000 0.775 3090 G HN 0.373 nan 8.290 nan 0.000 0.543 3091 V N 1.510 121.433 119.914 0.015 0.000 2.295 3091 V HA -0.131 3.989 4.120 0.001 0.000 0.246 3091 V C 3.334 179.407 176.094 -0.035 0.000 1.049 3091 V CA 2.118 64.400 62.300 -0.031 0.000 1.024 3091 V CB -0.820 30.971 31.823 -0.053 0.000 0.648 3091 V HN 0.480 nan 8.190 nan 0.000 0.447 3092 A N -0.712 122.089 122.820 -0.032 0.000 1.902 3092 A HA -0.200 4.120 4.320 0.001 0.000 0.217 3092 A C 2.197 179.754 177.584 -0.044 0.000 1.181 3092 A CA 1.915 53.932 52.037 -0.032 0.000 0.623 3092 A CB -0.455 18.535 19.000 -0.017 0.000 0.818 3092 A HN 0.404 nan 8.150 nan 0.000 0.443 3093 M N -0.325 119.229 119.600 -0.076 0.000 2.229 3093 M HA -0.059 4.421 4.480 0.001 0.000 0.264 3093 M C 2.451 178.850 176.300 0.165 0.000 1.063 3093 M CA 1.368 56.675 55.300 0.012 0.000 1.114 3093 M CB -1.573 30.985 32.600 -0.070 0.000 1.387 3093 M HN 0.490 nan 8.290 nan 0.000 0.420 3094 A N -0.194 122.665 122.820 0.065 0.000 1.902 3094 A HA -0.076 4.244 4.320 0.001 0.000 0.217 3094 A C 2.460 179.961 177.584 -0.139 0.000 1.181 3094 A CA 1.667 53.538 52.037 -0.277 0.000 0.623 3094 A CB -0.929 17.773 19.000 -0.497 0.000 0.818 3094 A HN 0.281 nan 8.150 nan 0.000 0.443 3095 V N -0.376 119.491 119.914 -0.079 0.000 2.295 3095 V HA -0.276 3.845 4.120 0.001 0.000 0.246 3095 V C 2.751 178.826 176.094 -0.032 0.000 1.049 3095 V CA 2.375 64.643 62.300 -0.054 0.000 1.024 3095 V CB -0.714 31.090 31.823 -0.032 0.000 0.648 3095 V HN 0.633 nan 8.190 nan 0.000 0.447 3096 Q N -0.028 119.765 119.800 -0.012 0.000 2.119 3096 Q HA -0.184 4.156 4.340 0.001 0.000 0.201 3096 Q C 1.840 177.846 176.000 0.011 0.000 0.972 3096 Q CA 1.784 57.587 55.803 -0.000 0.000 0.847 3096 Q CB -0.403 28.339 28.738 0.006 0.000 0.903 3096 Q HN 0.626 nan 8.270 nan 0.000 0.433 3097 D N -0.628 119.793 120.400 0.036 0.000 2.144 3097 D HA -0.084 4.557 4.640 0.001 0.000 0.200 3097 D C 1.534 177.841 176.300 0.011 0.000 0.978 3097 D CA 1.269 55.301 54.000 0.054 0.000 0.833 3097 D CB -0.299 40.593 40.800 0.153 0.000 0.961 3097 D HN 0.354 nan 8.370 nan 0.000 0.470 3098 A N 0.400 123.205 122.820 -0.026 0.000 1.940 3098 A HA -0.146 4.175 4.320 0.001 0.000 0.219 3098 A C 2.451 180.021 177.584 -0.023 0.000 1.176 3098 A CA 1.201 53.216 52.037 -0.037 0.000 0.631 3098 A CB -0.597 18.368 19.000 -0.058 0.000 0.814 3098 A HN 0.162 nan 8.150 nan 0.000 0.446 3099 V N -0.440 119.462 119.914 -0.020 0.000 2.323 3099 V HA -0.158 3.962 4.120 0.001 0.000 0.244 3099 V C 3.024 179.113 176.094 -0.009 0.000 1.041 3099 V CA 1.688 63.977 62.300 -0.018 0.000 1.025 3099 V CB -1.135 30.675 31.823 -0.021 0.000 0.656 3099 V HN 0.592 nan 8.190 nan 0.000 0.451 3100 A N -0.256 122.564 122.820 -0.001 0.000 1.972 3100 A HA -0.234 4.086 4.320 0.001 0.000 0.219 3100 A C 2.046 179.632 177.584 0.004 0.000 1.169 3100 A CA 1.839 53.878 52.037 0.004 0.000 0.635 3100 A CB -0.413 18.595 19.000 0.013 0.000 0.810 3100 A HN 0.643 nan 8.150 nan 0.000 0.446 3101 E N -1.832 118.370 120.200 0.004 0.000 2.489 3101 E HA 0.270 4.620 4.350 0.001 0.000 0.193 3101 E C 1.234 177.832 176.600 -0.003 0.000 1.057 3101 E CA 0.302 56.704 56.400 0.003 0.000 0.866 3101 E CB -0.032 29.672 29.700 0.006 0.000 0.916 3101 E HN 0.727 nan 8.360 nan 0.000 0.500 3102 G N 1.048 109.844 108.800 -0.007 0.000 2.199 3102 G HA2 -0.342 3.618 3.960 0.001 0.000 0.254 3102 G HA3 -0.342 3.618 3.960 0.001 0.000 0.254 3102 G C 0.976 175.868 174.900 -0.013 0.000 0.982 3102 G CA 0.430 45.524 45.100 -0.010 0.000 0.632 3102 G HN 0.304 nan 8.290 nan 0.000 0.529 3103 I N 0.411 120.971 120.570 -0.015 0.000 2.208 3103 I HA 0.009 4.179 4.170 0.001 0.000 0.245 3103 I C 1.410 177.514 176.117 -0.022 0.000 1.097 3103 I CA 1.282 62.570 61.300 -0.020 0.000 1.363 3103 I CB -0.092 37.892 38.000 -0.026 0.000 1.051 3103 I HN 0.217 nan 8.210 nan 0.000 0.413 3104 I N 2.578 123.133 120.570 -0.024 0.000 2.330 3104 I HA 0.220 4.390 4.170 0.001 0.000 0.289 3104 I C -2.202 173.900 176.117 -0.025 0.000 1.001 3104 I CA -2.099 59.185 61.300 -0.027 0.000 1.193 3104 I CB 1.212 39.193 38.000 -0.033 0.000 1.345 3104 I HN -0.176 nan 8.210 nan 0.000 0.461 3105 P HA 0.014 nan 4.420 nan 0.000 0.267 3105 P C 0.486 177.771 177.300 -0.025 0.000 1.205 3105 P CA -0.034 63.053 63.100 -0.021 0.000 0.765 3105 P CB 1.231 32.920 31.700 -0.018 0.000 0.828 3106 A N 4.178 126.985 122.820 -0.022 0.000 1.986 3106 A HA -0.220 4.101 4.320 0.001 0.000 0.220 3106 A C 1.522 179.089 177.584 -0.027 0.000 1.171 3106 A CA 2.110 54.133 52.037 -0.024 0.000 0.640 3106 A CB -1.147 17.843 19.000 -0.017 0.000 0.811 3106 A HN 0.621 nan 8.150 nan 0.000 0.451 3107 D N -0.976 119.410 120.400 -0.024 0.000 2.349 3107 D HA -0.016 4.624 4.640 0.001 0.000 0.224 3107 D C 1.080 177.361 176.300 -0.031 0.000 1.029 3107 D CA 0.861 54.846 54.000 -0.024 0.000 0.879 3107 D CB -0.205 40.584 40.800 -0.018 0.000 0.906 3107 D HN 0.642 nan 8.370 nan 0.000 0.528 3108 E N -0.586 119.591 120.200 -0.037 0.000 2.485 3108 E HA 0.278 4.628 4.350 0.001 0.000 0.213 3108 E C 1.863 178.422 176.600 -0.069 0.000 0.923 3108 E CA 0.288 56.661 56.400 -0.045 0.000 1.054 3108 E CB 0.464 30.142 29.700 -0.036 0.000 1.077 3108 E HN 0.242 nan 8.360 nan 0.000 0.509 3109 A N 1.821 124.601 122.820 -0.066 0.000 1.986 3109 A HA -0.226 4.094 4.320 0.001 0.000 0.220 3109 A C 1.563 179.073 177.584 -0.123 0.000 1.171 3109 A CA 1.633 53.619 52.037 -0.086 0.000 0.640 3109 A CB -0.308 18.654 19.000 -0.064 0.000 0.811 3109 A HN 0.110 nan 8.150 nan 0.000 0.451 3110 D N -0.159 120.176 120.400 -0.109 0.000 2.349 3110 D HA -0.015 4.626 4.640 0.001 0.000 0.224 3110 D C -0.092 176.099 176.300 -0.181 0.000 1.029 3110 D CA 0.591 54.512 54.000 -0.132 0.000 0.879 3110 D CB 0.015 40.764 40.800 -0.086 0.000 0.906 3110 D HN 0.461 nan 8.370 nan 0.000 0.528 3111 D N 0.414 120.708 120.400 -0.177 0.000 2.650 3111 D HA 0.188 4.828 4.640 0.001 0.000 0.265 3111 D C 0.407 176.568 176.300 -0.232 0.000 1.339 3111 D CA -0.015 53.873 54.000 -0.186 0.000 0.816 3111 D CB 1.479 42.230 40.800 -0.083 0.000 1.091 3111 D HN 0.128 nan 8.370 nan 0.000 0.483 3112 L N -0.182 120.834 121.223 -0.344 0.000 2.301 3112 L HA 0.508 4.849 4.340 0.001 0.000 0.264 3112 L C -1.113 175.412 176.870 -0.575 0.000 1.016 3112 L CA -1.046 53.629 54.840 -0.275 0.000 0.821 3112 L CB 1.731 43.712 42.059 -0.130 0.000 1.346 3112 L HN -0.157 nan 8.230 nan 0.000 0.429 3113 Y N -0.097 120.133 120.300 -0.117 0.000 2.442 3113 Y HA 0.601 5.151 4.550 0.000 0.000 0.344 3113 Y C -0.527 175.376 175.900 0.005 0.000 0.976 3113 Y CA -0.871 57.137 58.100 -0.153 0.000 1.040 3113 Y CB 2.273 40.614 38.460 -0.198 0.000 1.228 3113 Y HN 0.028 nan 8.280 nan 0.000 0.451 3114 V N 4.918 124.958 119.914 0.209 0.000 2.540 3114 V HA 0.485 4.605 4.120 0.001 0.000 0.302 3114 V C -0.624 175.645 176.094 0.292 0.000 1.035 3114 V CA -0.911 61.501 62.300 0.187 0.000 0.873 3114 V CB 1.744 33.624 31.823 0.095 0.000 0.992 3114 V HN 0.563 nan 8.190 nan 0.000 0.428 3115 L N 5.180 126.559 121.223 0.260 0.000 2.325 3115 L HA 0.711 5.051 4.340 0.001 0.000 0.281 3115 L C -0.873 176.103 176.870 0.176 0.000 1.004 3115 L CA -0.732 54.320 54.840 0.353 0.000 0.823 3115 L CB 1.956 44.256 42.059 0.402 0.000 1.236 3115 L HN 0.367 nan 8.230 nan 0.000 0.415 3116 V N 1.955 121.818 119.914 -0.085 0.000 2.409 3116 V HA 0.509 4.629 4.120 0.001 0.000 0.290 3116 V C 0.471 175.959 176.094 -1.011 0.000 1.017 3116 V CA -0.565 61.520 62.300 -0.357 0.000 0.841 3116 V CB 1.629 33.315 31.823 -0.229 0.000 1.003 3116 V HN 0.855 nan 8.190 nan 0.000 0.426 3117 G N 3.690 112.024 108.800 -0.776 0.000 2.320 3117 G HA2 0.552 4.513 3.960 0.001 0.000 0.300 3117 G HA3 0.552 4.513 3.960 0.001 0.000 0.300 3117 G C -0.697 174.035 174.900 -0.280 0.000 1.126 3117 G CA -0.288 44.379 45.100 -0.722 0.000 0.896 3117 G HN 0.525 nan 8.290 nan 0.000 0.436 3118 V N 2.937 122.711 119.914 -0.234 0.000 2.435 3118 V HA 0.454 4.575 4.120 0.001 0.000 0.290 3118 V C -0.807 175.319 176.094 0.053 0.000 1.030 3118 V CA -0.685 61.569 62.300 -0.078 0.000 0.881 3118 V CB 1.608 33.349 31.823 -0.136 0.000 0.983 3118 V HN 0.664 nan 8.190 nan 0.000 0.445 3119 F N 6.011 125.955 119.950 -0.010 0.000 2.366 3119 F HA 0.610 5.138 4.527 0.001 0.000 0.366 3119 F C -0.188 175.588 175.800 -0.040 0.000 1.096 3119 F CA -0.502 57.493 58.000 -0.009 0.000 1.060 3119 F CB 0.726 39.758 39.000 0.053 0.000 1.282 3119 F HN 0.338 nan 8.300 nan 0.000 0.450 3120 I N 6.065 126.605 120.570 -0.050 0.000 2.330 3120 I HA 0.193 4.363 4.170 0.001 0.000 0.286 3120 I C 0.183 176.294 176.117 -0.010 0.000 1.025 3120 I CA -0.679 60.640 61.300 0.032 0.000 1.197 3120 I CB 0.400 38.392 38.000 -0.014 0.000 1.358 3120 I HN 0.437 nan 8.210 nan 0.000 0.467 3121 H N 4.231 123.425 119.070 0.206 0.000 2.948 3121 H HA -0.139 4.417 4.556 0.001 0.000 0.351 3121 H C 0.490 175.917 175.328 0.164 0.000 1.079 3121 H CA 0.687 56.872 56.048 0.230 0.000 1.407 3121 H CB 1.038 30.957 29.762 0.262 0.000 1.373 3121 H HN 0.780 nan 8.280 nan 0.000 0.605 3122 W N 3.472 124.853 121.300 0.136 0.000 2.342 3122 W HA -0.197 4.463 4.660 -0.000 0.000 0.297 3122 W C 1.545 178.118 176.519 0.089 0.000 1.213 3122 W CA 1.376 58.764 57.345 0.072 0.000 1.251 3122 W CB 0.156 29.651 29.460 0.059 0.000 1.136 3122 W HN 0.660 nan 8.180 nan 0.000 0.526 3123 E N 0.685 121.054 120.200 0.281 0.000 2.338 3123 E HA 0.007 4.358 4.350 0.001 0.000 0.197 3123 E C 1.235 177.796 176.600 -0.064 0.000 1.007 3123 E CA 0.925 57.359 56.400 0.058 0.000 0.849 3123 E CB -0.849 28.967 29.700 0.193 0.000 0.774 3123 E HN 0.206 nan 8.360 nan 0.000 0.506 3124 A N 0.363 123.187 122.820 0.006 0.000 2.565 3124 A HA 0.322 4.642 4.320 0.001 0.000 0.237 3124 A C 0.969 178.500 177.584 -0.088 0.000 1.053 3124 A CA 0.955 52.994 52.037 0.003 0.000 0.755 3124 A CB 0.213 19.246 19.000 0.055 0.000 0.980 3124 A HN 0.265 nan 8.150 nan 0.000 0.506 3125 A N 1.416 124.200 122.820 -0.061 0.000 2.167 3125 A HA 0.274 4.595 4.320 0.001 0.000 0.184 3125 A C 0.513 178.062 177.584 -0.058 0.000 1.675 3125 A CA 0.523 52.509 52.037 -0.084 0.000 1.215 3125 A CB 0.154 19.097 19.000 -0.095 0.000 1.427 3125 A HN 0.710 nan 8.150 nan 0.000 0.457 3126 D N 1.133 121.509 120.400 -0.041 0.000 2.393 3126 D HA 0.201 4.841 4.640 0.001 0.000 0.232 3126 D C -0.179 176.084 176.300 -0.061 0.000 1.192 3126 D CA -0.158 53.812 54.000 -0.049 0.000 0.882 3126 D CB 0.673 41.445 40.800 -0.046 0.000 1.038 3126 D HN 0.152 nan 8.370 nan 0.000 0.499 3127 D N 3.125 123.491 120.400 -0.057 0.000 2.149 3127 D HA -0.175 4.465 4.640 0.001 0.000 0.198 3127 D C 1.746 178.003 176.300 -0.071 0.000 0.990 3127 D CA 1.234 55.202 54.000 -0.053 0.000 0.839 3127 D CB 0.027 40.801 40.800 -0.043 0.000 0.948 3127 D HN 0.578 nan 8.370 nan 0.000 0.460 3128 A N 0.898 123.666 122.820 -0.087 0.000 1.933 3128 A HA -0.196 4.124 4.320 0.001 0.000 0.218 3128 A C 2.100 179.570 177.584 -0.190 0.000 1.175 3128 A CA 1.365 53.338 52.037 -0.108 0.000 0.628 3128 A CB -0.289 18.653 19.000 -0.097 0.000 0.814 3128 A HN 0.137 nan 8.150 nan 0.000 0.444 3129 K N -0.484 119.765 120.400 -0.252 0.000 2.062 3129 K HA 0.032 4.352 4.320 0.001 0.000 0.205 3129 K C 1.816 178.153 176.600 -0.438 0.000 1.051 3129 K CA 1.274 57.236 56.287 -0.541 0.000 0.941 3129 K CB -0.323 31.913 32.500 -0.441 0.000 0.719 3129 K HN 0.512 nan 8.250 nan 0.000 0.440 3130 I N 1.357 121.836 120.570 -0.151 0.000 2.151 3130 I HA -0.375 3.796 4.170 0.001 0.000 0.243 3130 I C 2.847 178.957 176.117 -0.010 0.000 1.080 3130 I CA 1.520 62.809 61.300 -0.019 0.000 1.339 3130 I CB -0.343 37.658 38.000 0.002 0.000 1.039 3130 I HN 0.323 nan 8.210 nan 0.000 0.409 3131 Q N 1.425 121.204 119.800 -0.035 0.000 2.050 3131 Q HA -0.273 4.067 4.340 0.001 0.000 0.202 3131 Q C 2.299 178.315 176.000 0.027 0.000 0.980 3131 Q CA 1.834 57.647 55.803 0.017 0.000 0.840 3131 Q CB -0.045 28.707 28.738 0.024 0.000 0.898 3131 Q HN 0.351 nan 8.270 nan 0.000 0.424 3132 K N -0.461 119.893 120.400 -0.078 0.000 2.002 3132 K HA -0.186 4.134 4.320 0.001 0.000 0.209 3132 K C 1.930 178.623 176.600 0.155 0.000 1.048 3132 K CA 1.704 57.967 56.287 -0.039 0.000 0.930 3132 K CB -0.316 32.062 32.500 -0.203 0.000 0.714 3132 K HN 0.402 nan 8.250 nan 0.000 0.438 3133 Y N 0.561 120.913 120.300 0.087 0.000 2.242 3133 Y HA -0.130 4.421 4.550 0.001 0.000 0.291 3133 Y C 2.288 178.230 175.900 0.071 0.000 1.137 3133 Y CA 0.335 58.481 58.100 0.078 0.000 1.181 3133 Y CB -0.076 38.423 38.460 0.065 0.000 0.989 3133 Y HN 0.222 nan 8.280 nan 0.000 0.527 3134 N N -0.191 118.641 118.700 0.220 0.000 2.270 3134 N HA -0.198 4.543 4.740 0.001 0.000 0.181 3134 N C 1.657 177.227 175.510 0.100 0.000 1.016 3134 N CA 1.093 54.217 53.050 0.123 0.000 0.870 3134 N CB -0.422 38.111 38.487 0.078 0.000 0.979 3134 N HN 0.415 nan 8.380 nan 0.000 0.431 3135 Y N 2.345 122.660 120.300 0.024 0.000 2.145 3135 Y HA -0.176 4.375 4.550 0.000 0.000 0.286 3135 Y C 2.131 178.039 175.900 0.013 0.000 1.145 3135 Y CA 1.708 59.806 58.100 -0.003 0.000 1.148 3135 Y CB -0.170 38.282 38.460 -0.014 0.000 0.981 3135 Y HN 0.053 nan 8.280 nan 0.000 0.507 3136 E N 0.137 120.428 120.200 0.152 0.000 2.051 3136 E HA -0.182 4.169 4.350 0.001 0.000 0.192 3136 E C 2.375 178.943 176.600 -0.054 0.000 0.991 3136 E CA 1.025 57.452 56.400 0.045 0.000 0.799 3136 E CB -0.366 29.447 29.700 0.187 0.000 0.748 3136 E HN 0.584 nan 8.360 nan 0.000 0.449 3137 A N 0.802 123.615 122.820 -0.011 0.000 1.933 3137 A HA -0.162 4.158 4.320 0.001 0.000 0.218 3137 A C 2.342 179.863 177.584 -0.105 0.000 1.175 3137 A CA 1.771 53.777 52.037 -0.052 0.000 0.628 3137 A CB -0.755 18.227 19.000 -0.030 0.000 0.814 3137 A HN 0.169 nan 8.150 nan 0.000 0.444 3138 T N -0.420 114.057 114.554 -0.130 0.000 2.777 3138 T HA -0.117 4.233 4.350 0.001 0.000 0.266 3138 T C 1.985 176.570 174.700 -0.193 0.000 1.040 3138 T CA 1.615 63.622 62.100 -0.155 0.000 1.141 3138 T CB -0.156 68.617 68.868 -0.158 0.000 0.868 3138 T HN 0.641 nan 8.240 nan 0.000 0.444 3139 K N 0.830 121.052 120.400 -0.296 0.000 2.026 3139 K HA 0.004 4.324 4.320 0.001 0.000 0.208 3139 K C 2.298 178.800 176.600 -0.163 0.000 1.048 3139 K CA 1.021 57.133 56.287 -0.292 0.000 0.929 3139 K CB -0.344 31.889 32.500 -0.445 0.000 0.713 3139 K HN 0.250 nan 8.250 nan 0.000 0.439 3140 L N 0.794 121.937 121.223 -0.132 0.000 2.083 3140 L HA -0.157 4.183 4.340 0.001 0.000 0.209 3140 L C 2.109 178.934 176.870 -0.075 0.000 1.083 3140 L CA 1.477 56.267 54.840 -0.083 0.000 0.752 3140 L CB -0.234 41.786 42.059 -0.064 0.000 0.899 3140 L HN 0.286 nan 8.230 nan 0.000 0.433 3141 S N 0.036 115.683 115.700 -0.089 0.000 2.383 3141 S HA -0.125 4.345 4.470 0.001 0.000 0.227 3141 S C 1.839 176.402 174.600 -0.061 0.000 1.026 3141 S CA 1.095 59.250 58.200 -0.075 0.000 0.981 3141 S CB -0.179 62.966 63.200 -0.091 0.000 0.818 3141 S HN 0.349 nan 8.310 nan 0.000 0.472 3142 I N 1.453 121.979 120.570 -0.073 0.000 2.179 3142 I HA -0.248 3.922 4.170 0.001 0.000 0.242 3142 I C 2.792 178.882 176.117 -0.045 0.000 1.088 3142 I CA 1.298 62.564 61.300 -0.057 0.000 1.357 3142 I CB -0.362 37.595 38.000 -0.072 0.000 1.051 3142 I HN 0.327 nan 8.210 nan 0.000 0.409 3143 Q N 1.053 120.822 119.800 -0.052 0.000 2.061 3143 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 3143 Q C 2.370 178.353 176.000 -0.028 0.000 0.984 3143 Q CA 1.904 57.684 55.803 -0.039 0.000 0.846 3143 Q CB 0.010 28.723 28.738 -0.042 0.000 0.902 3143 Q HN 0.370 nan 8.270 nan 0.000 0.421 3144 R N -0.443 120.039 120.500 -0.030 0.000 2.075 3144 R HA -0.079 4.261 4.340 0.001 0.000 0.232 3144 R C 2.338 178.629 176.300 -0.016 0.000 1.126 3144 R CA 1.096 57.183 56.100 -0.022 0.000 0.963 3144 R CB -0.363 29.922 30.300 -0.024 0.000 0.858 3144 R HN 0.314 nan 8.270 nan 0.000 0.435 3145 A N 0.987 123.797 122.820 -0.017 0.000 1.877 3145 A HA -0.139 4.181 4.320 0.001 0.000 0.216 3145 A C 2.365 179.946 177.584 -0.005 0.000 1.186 3145 A CA 1.805 53.838 52.037 -0.008 0.000 0.620 3145 A CB -0.760 18.237 19.000 -0.005 0.000 0.822 3145 A HN 0.253 nan 8.150 nan 0.000 0.443 3146 V N -1.950 117.958 119.914 -0.010 0.000 2.515 3146 V HA -0.126 3.994 4.120 0.001 0.000 0.250 3146 V C 1.346 177.435 176.094 -0.007 0.000 1.058 3146 V CA 2.137 64.432 62.300 -0.008 0.000 1.064 3146 V CB -0.959 30.856 31.823 -0.013 0.000 0.675 3146 V HN 0.466 nan 8.190 nan 0.000 0.461 3147 N N 1.209 119.904 118.700 -0.009 0.000 2.398 3147 N HA 0.180 4.921 4.740 0.001 0.000 0.188 3147 N C 1.553 177.060 175.510 -0.004 0.000 1.122 3147 N CA 0.969 54.014 53.050 -0.007 0.000 0.866 3147 N CB 0.488 38.970 38.487 -0.009 0.000 0.970 3147 N HN 0.826 nan 8.380 nan 0.000 0.462 3148 G N 1.261 110.059 108.800 -0.003 0.000 2.198 3148 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 3148 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 3148 G C -0.410 174.489 174.900 -0.002 0.000 1.025 3148 G CA 0.120 45.219 45.100 -0.001 0.000 0.769 3148 G HN 0.457 nan 8.290 nan 0.000 0.507 3149 E N 0.966 121.164 120.200 -0.004 0.000 2.231 3149 E HA 0.499 4.849 4.350 0.001 0.000 0.277 3149 E C -2.222 174.376 176.600 -0.004 0.000 0.999 3149 E CA -1.970 54.427 56.400 -0.005 0.000 0.827 3149 E CB 1.735 31.430 29.700 -0.007 0.000 1.101 3149 E HN 0.268 nan 8.360 nan 0.000 0.393 3150 P HA 0.136 nan 4.420 nan 0.000 0.284 3150 P C -0.712 176.589 177.300 0.000 0.000 1.253 3150 P CA -0.636 62.464 63.100 -0.001 0.000 0.800 3150 P CB 0.931 32.631 31.700 -0.001 0.000 0.961 3151 K N 1.572 121.972 120.400 -0.000 0.000 2.355 3151 K HA 0.160 4.481 4.320 0.001 0.000 0.270 3151 K C 1.556 178.157 176.600 0.002 0.000 1.003 3151 K CA 0.022 56.309 56.287 0.001 0.000 0.957 3151 K CB 0.446 32.946 32.500 0.000 0.000 0.939 3151 K HN 0.510 nan 8.250 nan 0.000 0.482 3152 A N 2.314 125.135 122.820 0.002 0.000 1.917 3152 A HA -0.237 4.083 4.320 0.001 0.000 0.219 3152 A C 2.191 179.776 177.584 0.002 0.000 1.182 3152 A CA 2.561 54.599 52.037 0.003 0.000 0.633 3152 A CB -0.704 18.297 19.000 0.003 0.000 0.819 3152 A HN 0.823 nan 8.150 nan 0.000 0.448 3153 S N -0.300 115.400 115.700 0.001 0.000 2.370 3153 S HA -0.161 4.309 4.470 0.001 0.000 0.226 3153 S C 1.754 176.354 174.600 0.000 0.000 1.033 3153 S CA 1.601 59.802 58.200 0.001 0.000 1.011 3153 S CB -1.098 62.102 63.200 0.001 0.000 0.852 3153 S HN 0.298 nan 8.310 nan 0.000 0.457 3154 V N 1.854 121.768 119.914 0.000 0.000 2.261 3154 V HA -0.134 3.986 4.120 0.001 0.000 0.246 3154 V C 2.717 178.811 176.094 -0.000 0.000 1.047 3154 V CA 1.713 64.013 62.300 -0.000 0.000 1.015 3154 V CB -0.906 30.916 31.823 -0.001 0.000 0.642 3154 V HN 0.476 nan 8.190 nan 0.000 0.446 3155 V N -0.124 119.790 119.914 0.001 0.000 2.332 3155 V HA -0.288 3.832 4.120 0.001 0.000 0.248 3155 V C 2.571 178.666 176.094 0.001 0.000 1.055 3155 V CA 2.607 64.908 62.300 0.001 0.000 1.038 3155 V CB -1.207 30.617 31.823 0.002 0.000 0.651 3155 V HN 0.605 nan 8.190 nan 0.000 0.450 3156 T N -0.111 114.443 114.554 0.001 0.000 2.684 3156 T HA -0.235 4.115 4.350 0.001 0.000 0.267 3156 T C 1.809 176.510 174.700 0.000 0.000 1.036 3156 T CA 1.909 64.009 62.100 0.001 0.000 1.148 3156 T CB -0.304 68.565 68.868 0.001 0.000 0.863 3156 T HN 0.631 nan 8.240 nan 0.000 0.436 3157 E N 0.983 121.183 120.200 -0.000 0.000 2.153 3157 E HA -0.126 4.224 4.350 0.001 0.000 0.194 3157 E C 2.000 178.600 176.600 -0.001 0.000 0.988 3157 E CA 0.886 57.286 56.400 -0.000 0.000 0.811 3157 E CB -0.073 29.627 29.700 -0.001 0.000 0.746 3157 E HN 0.593 nan 8.360 nan 0.000 0.466 3158 Q N 0.173 119.972 119.800 -0.001 0.000 2.247 3158 Q HA 0.080 4.421 4.340 0.001 0.000 0.204 3158 Q C 1.667 177.666 176.000 -0.001 0.000 0.872 3158 Q CA -0.211 55.591 55.803 -0.001 0.000 0.951 3158 Q CB 0.323 29.060 28.738 -0.002 0.000 1.099 3158 Q HN 0.225 nan 8.270 nan 0.000 0.501 3159 R N 1.056 121.555 120.500 -0.001 0.000 2.127 3159 R HA -0.131 4.210 4.340 0.001 0.000 0.238 3159 R C 1.292 177.591 176.300 -0.002 0.000 1.134 3159 R CA 1.364 57.463 56.100 -0.001 0.000 0.975 3159 R CB -0.107 30.192 30.300 -0.000 0.000 0.865 3159 R HN 0.055 nan 8.270 nan 0.000 0.447 3160 K N -0.077 120.322 120.400 -0.002 0.000 2.352 3160 K HA 0.166 4.486 4.320 0.001 0.000 0.194 3160 K C -0.430 176.168 176.600 -0.003 0.000 1.038 3160 K CA 0.367 56.652 56.287 -0.002 0.000 1.023 3160 K CB 0.732 33.231 32.500 -0.002 0.000 0.840 3160 K HN 0.091 nan 8.250 nan 0.000 0.519 3161 S N 0.143 115.841 115.700 -0.002 0.000 3.611 3161 S HA 0.118 4.589 4.470 0.001 0.000 0.843 3161 S C -0.502 174.097 174.600 -0.002 0.000 0.399 3161 S CA -0.284 57.914 58.200 -0.003 0.000 1.357 3161 S CB -1.102 62.096 63.200 -0.003 0.000 0.758 3161 S HN 0.654 nan 8.310 nan 0.000 1.083 3162 A N 0.000 122.819 122.820 -0.002 0.000 2.254 3162 A HA 0.000 4.320 4.320 0.001 0.000 0.244 3162 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 3162 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3162 A HN 0.000 nan 8.150 nan 0.000 0.486