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 2ny0_1_D DATA FIRST_RESID 3001 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE IITILDVAHY APHLQGRVTI TADKSTSTVY LELRNLRSDD TAVYFcAGVY DATA SEQUENCE EGEADEGEYD NNGFLKHWGQ GTLVTVSSAS TKGPSVFPLA PXXXXXXXGT DATA SEQUENCE AALGcLVKDY FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEPK 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 3001 E HA 0.000 nan 4.350 nan 0.000 0.291 3001 E C 0.000 176.480 176.600 -0.200 0.000 1.382 3001 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3001 E CB 0.000 29.750 29.700 0.084 0.000 0.812 3002 V N 2.546 122.147 119.914 -0.521 0.000 2.649 3002 V HA 0.210 4.329 4.120 -0.001 0.000 0.292 3002 V C -0.600 175.287 176.094 -0.344 0.000 1.055 3002 V CA 0.070 62.084 62.300 -0.478 0.000 1.023 3002 V CB 1.384 32.772 31.823 -0.724 0.000 0.992 3002 V HN 0.478 nan 8.190 nan 0.000 0.480 3003 Q N 5.519 125.222 119.800 -0.160 0.000 2.325 3003 Q HA 0.568 4.907 4.340 -0.001 0.000 0.262 3003 Q C -1.016 174.959 176.000 -0.042 0.000 0.968 3003 Q CA -0.014 55.752 55.803 -0.061 0.000 0.877 3003 Q CB 1.676 30.397 28.738 -0.029 0.000 1.253 3003 Q HN 0.672 nan 8.270 nan 0.000 0.448 3004 L N 2.583 123.809 121.223 0.004 0.000 2.265 3004 L HA 0.603 4.943 4.340 -0.001 0.000 0.289 3004 L C -0.666 176.212 176.870 0.014 0.000 1.033 3004 L CA -1.029 53.810 54.840 -0.002 0.000 0.814 3004 L CB 1.089 43.162 42.059 0.022 0.000 1.203 3004 L HN 0.233 nan 8.230 nan 0.000 0.423 3005 V N 3.275 123.179 119.914 -0.017 0.000 2.378 3005 V HA 0.325 4.445 4.120 -0.001 0.000 0.288 3005 V C 0.046 176.137 176.094 -0.005 0.000 1.016 3005 V CA -0.705 61.596 62.300 0.000 0.000 0.840 3005 V CB 1.686 33.502 31.823 -0.012 0.000 0.994 3005 V HN 0.724 nan 8.190 nan 0.000 0.431 3006 E N 2.163 122.382 120.200 0.033 0.000 2.250 3006 E HA 0.527 4.876 4.350 -0.001 0.000 0.265 3006 E C 0.002 176.626 176.600 0.041 0.000 1.033 3006 E CA -0.564 55.871 56.400 0.058 0.000 0.888 3006 E CB 1.583 31.355 29.700 0.121 0.000 1.151 3006 E HN 0.748 nan 8.360 nan 0.000 0.412 3007 S N 0.082 115.809 115.700 0.045 0.000 2.617 3007 S HA 0.351 4.821 4.470 -0.001 0.000 0.259 3007 S C 0.681 175.292 174.600 0.019 0.000 1.301 3007 S CA -0.651 57.562 58.200 0.022 0.000 0.984 3007 S CB 0.787 63.998 63.200 0.019 0.000 0.954 3007 S HN 0.610 nan 8.310 nan 0.000 0.572 3008 G N -0.397 108.404 108.800 0.002 0.000 2.667 3008 G HA2 0.492 4.452 3.960 -0.001 0.000 0.250 3008 G HA3 0.492 4.452 3.960 -0.001 0.000 0.250 3008 G C 0.211 175.101 174.900 -0.016 0.000 1.212 3008 G CA -0.475 44.620 45.100 -0.008 0.000 0.874 3008 G HN 1.201 nan 8.290 nan 0.000 0.561 3009 A N 0.020 122.824 122.820 -0.026 0.000 2.483 3009 A HA 0.452 4.771 4.320 -0.001 0.000 0.238 3009 A C 0.362 177.922 177.584 -0.040 0.000 1.070 3009 A CA 0.214 52.230 52.037 -0.034 0.000 0.770 3009 A CB 0.211 19.182 19.000 -0.048 0.000 1.008 3009 A HN 0.557 nan 8.150 nan 0.000 0.497 3010 E N 0.767 120.942 120.200 -0.042 0.000 2.238 3010 E HA 0.531 4.881 4.350 -0.001 0.000 0.267 3010 E C -1.366 175.219 176.600 -0.025 0.000 0.887 3010 E CA -0.623 55.752 56.400 -0.042 0.000 0.769 3010 E CB 2.069 31.728 29.700 -0.068 0.000 1.187 3010 E HN 0.313 nan 8.360 nan 0.000 0.416 3011 V N 3.237 123.149 119.914 -0.004 0.000 2.483 3011 V HA 0.409 4.529 4.120 -0.001 0.000 0.297 3011 V C -0.217 175.921 176.094 0.072 0.000 1.027 3011 V CA -0.826 61.501 62.300 0.046 0.000 0.855 3011 V CB 1.612 33.469 31.823 0.057 0.000 0.995 3011 V HN 0.426 nan 8.190 nan 0.000 0.424 3012 K N 3.123 123.579 120.400 0.093 0.000 2.435 3012 K HA 0.605 4.925 4.320 -0.001 0.000 0.251 3012 K C -0.902 175.750 176.600 0.086 0.000 0.954 3012 K CA -1.013 55.312 56.287 0.064 0.000 0.820 3012 K CB 2.629 35.140 32.500 0.019 0.000 1.292 3012 K HN 0.386 nan 8.250 nan 0.000 0.436 3013 K N 1.663 122.094 120.400 0.052 0.000 2.185 3013 K HA 0.325 4.644 4.320 -0.001 0.000 0.271 3013 K C -2.406 174.208 176.600 0.023 0.000 1.013 3013 K CA -2.048 54.260 56.287 0.034 0.000 0.943 3013 K CB 0.178 32.687 32.500 0.014 0.000 0.998 3013 K HN 0.249 nan 8.250 nan 0.000 0.468 3014 P HA -0.012 nan 4.420 nan 0.000 0.265 3014 P C 0.666 177.969 177.300 0.004 0.000 1.193 3014 P CA 0.779 63.888 63.100 0.015 0.000 0.765 3014 P CB 0.415 32.121 31.700 0.011 0.000 0.823 3015 G N 1.380 110.180 108.800 0.001 0.000 2.232 3015 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.226 3015 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.226 3015 G C 0.534 175.426 174.900 -0.014 0.000 0.996 3015 G CA 0.011 45.108 45.100 -0.007 0.000 0.626 3015 G HN 0.563 nan 8.290 nan 0.000 0.509 3016 S N 0.128 115.820 115.700 -0.013 0.000 2.641 3016 S HA 0.686 5.156 4.470 -0.001 0.000 0.261 3016 S C 0.695 175.272 174.600 -0.039 0.000 1.257 3016 S CA 0.356 58.542 58.200 -0.023 0.000 0.983 3016 S CB 1.363 64.554 63.200 -0.016 0.000 0.990 3016 S HN 1.531 nan 8.310 nan 0.000 0.572 3017 S N -0.543 115.127 115.700 -0.051 0.000 2.621 3017 S HA 0.781 5.251 4.470 -0.001 0.000 0.302 3017 S C -0.826 173.719 174.600 -0.091 0.000 1.093 3017 S CA -0.755 57.400 58.200 -0.075 0.000 1.017 3017 S CB 1.534 64.687 63.200 -0.079 0.000 1.077 3017 S HN 0.549 nan 8.310 nan 0.000 0.517 3018 V N 0.835 120.671 119.914 -0.130 0.000 2.789 3018 V HA 0.733 4.853 4.120 -0.001 0.000 0.311 3018 V C -1.329 174.655 176.094 -0.184 0.000 1.073 3018 V CA -0.762 61.444 62.300 -0.157 0.000 0.921 3018 V CB 2.047 33.745 31.823 -0.208 0.000 1.009 3018 V HN 1.073 nan 8.190 nan 0.000 0.426 3019 K N 5.085 125.394 120.400 -0.151 0.000 2.604 3019 K HA 0.661 4.981 4.320 -0.001 0.000 0.247 3019 K C -1.101 175.441 176.600 -0.097 0.000 0.956 3019 K CA -0.546 55.659 56.287 -0.136 0.000 0.896 3019 K CB 1.723 34.169 32.500 -0.089 0.000 1.131 3019 K HN 0.715 nan 8.250 nan 0.000 0.440 3020 V N 0.857 120.662 119.914 -0.182 0.000 2.612 3020 V HA 0.738 4.858 4.120 -0.001 0.000 0.301 3020 V C -0.161 175.918 176.094 -0.024 0.000 1.046 3020 V CA -0.486 61.740 62.300 -0.122 0.000 0.946 3020 V CB 1.389 33.089 31.823 -0.204 0.000 1.003 3020 V HN 0.767 nan 8.190 nan 0.000 0.459 3021 S N 2.628 118.363 115.700 0.058 0.000 2.715 3021 S HA 0.804 5.273 4.470 -0.001 0.000 0.307 3021 S C -0.580 174.052 174.600 0.054 0.000 1.119 3021 S CA -0.459 57.708 58.200 -0.054 0.000 0.937 3021 S CB 1.719 64.771 63.200 -0.247 0.000 1.150 3021 S HN 1.894 nan 8.310 nan 0.000 0.521 3022 c N 1.615 120.147 118.600 -0.113 0.000 2.887 3022 c HA 0.648 5.217 4.570 -0.001 0.000 0.379 3022 c C -1.033 172.921 174.090 -0.227 0.000 1.064 3022 c CA -0.515 55.749 56.329 -0.109 0.000 1.282 3022 c CB 0.085 42.517 42.510 -0.130 0.000 1.749 3022 c HN 1.091 nan 8.230 nan 0.000 0.489 3023 K N 4.284 124.577 120.400 -0.179 0.000 2.285 3023 K HA 0.691 5.010 4.320 -0.001 0.000 0.286 3023 K C 0.047 176.551 176.600 -0.160 0.000 1.072 3023 K CA 0.164 56.334 56.287 -0.195 0.000 0.913 3023 K CB 0.907 33.320 32.500 -0.144 0.000 1.067 3023 K HN 0.838 nan 8.250 nan 0.000 0.479 3024 A N 3.897 126.611 122.820 -0.178 0.000 2.276 3024 A HA 0.515 4.834 4.320 -0.001 0.000 0.300 3024 A C -0.661 176.876 177.584 -0.078 0.000 1.235 3024 A CA -0.437 51.552 52.037 -0.080 0.000 0.867 3024 A CB 0.199 19.249 19.000 0.083 0.000 1.137 3024 A HN 0.831 nan 8.150 nan 0.000 0.527 3025 S N 1.161 116.814 115.700 -0.079 0.000 2.599 3025 S HA 0.860 5.330 4.470 -0.001 0.000 0.287 3025 S C 0.550 175.106 174.600 -0.073 0.000 1.105 3025 S CA -0.053 58.106 58.200 -0.069 0.000 0.899 3025 S CB 1.699 64.861 63.200 -0.063 0.000 1.100 3025 S HN 2.378 nan 8.310 nan 0.000 0.482 3026 G N 0.437 109.208 108.800 -0.048 0.000 2.278 3026 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.210 3026 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.210 3026 G C -0.329 174.560 174.900 -0.017 0.000 1.000 3026 G CA 0.342 45.417 45.100 -0.041 0.000 0.635 3026 G HN 0.904 nan 8.290 nan 0.000 0.495 3027 D N -0.666 119.727 120.400 -0.010 0.000 2.744 3027 D HA 0.583 5.222 4.640 -0.001 0.000 0.304 3027 D C -0.356 176.036 176.300 0.153 0.000 1.179 3027 D CA 0.347 54.394 54.000 0.078 0.000 1.024 3027 D CB 0.922 41.797 40.800 0.125 0.000 1.453 3027 D HN 0.004 nan 8.370 nan 0.000 0.529 3028 T N 1.709 116.427 114.554 0.273 0.000 2.727 3028 T HA 0.097 4.447 4.350 -0.001 0.000 0.295 3028 T C 1.141 176.080 174.700 0.397 0.000 0.915 3028 T CA -0.231 62.046 62.100 0.295 0.000 1.066 3028 T CB -0.065 68.963 68.868 0.266 0.000 0.891 3028 T HN 0.247 nan 8.240 nan 0.000 0.516 3029 F N 4.503 124.561 119.950 0.179 0.000 2.065 3029 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 3029 F C 1.996 177.979 175.800 0.305 0.000 1.112 3029 F CA 1.526 59.658 58.000 0.220 0.000 1.212 3029 F CB -0.303 38.779 39.000 0.136 0.000 0.975 3029 F HN 0.702 nan 8.300 nan 0.000 0.476 3030 I N -1.416 119.292 120.570 0.230 0.000 3.241 3030 I HA -0.097 4.073 4.170 -0.001 0.000 0.280 3030 I C 1.511 177.667 176.117 0.064 0.000 1.320 3030 I CA 0.979 62.333 61.300 0.090 0.000 1.413 3030 I CB -0.629 37.455 38.000 0.140 0.000 1.060 3030 I HN 0.144 nan 8.210 nan 0.000 0.500 3031 R N -0.254 120.309 120.500 0.104 0.000 2.317 3031 R HA 0.217 4.556 4.340 -0.001 0.000 0.208 3031 R C -0.646 175.454 176.300 -0.333 0.000 0.914 3031 R CA 0.045 56.087 56.100 -0.097 0.000 1.060 3031 R CB 0.117 30.373 30.300 -0.073 0.000 1.015 3031 R HN 0.315 nan 8.270 nan 0.000 0.498 3032 Y N -0.018 120.096 120.300 -0.310 0.000 2.446 3032 Y HA 0.235 4.785 4.550 -0.001 0.000 0.338 3032 Y C 0.546 176.058 175.900 -0.647 0.000 1.055 3032 Y CA -1.190 56.582 58.100 -0.548 0.000 1.101 3032 Y CB 1.788 39.800 38.460 -0.746 0.000 1.221 3032 Y HN -0.131 nan 8.280 nan 0.000 0.460 3033 S N 1.622 117.010 115.700 -0.520 0.000 2.565 3033 S HA 0.791 5.261 4.470 -0.001 0.000 0.290 3033 S C -1.228 172.989 174.600 -0.640 0.000 1.150 3033 S CA -0.618 57.351 58.200 -0.385 0.000 1.058 3033 S CB 0.707 63.813 63.200 -0.157 0.000 1.032 3033 S HN 0.381 nan 8.310 nan 0.000 0.510 3034 F N 0.467 120.369 119.950 -0.081 0.000 2.520 3034 F HA 0.566 5.093 4.527 -0.001 0.000 0.322 3034 F C 0.542 176.256 175.800 -0.145 0.000 1.103 3034 F CA -0.527 57.385 58.000 -0.147 0.000 0.926 3034 F CB 2.712 41.617 39.000 -0.158 0.000 1.154 3034 F HN 0.554 nan 8.300 nan 0.000 0.453 3035 T N 1.339 115.839 114.554 -0.090 0.000 2.887 3035 T HA 0.364 4.714 4.350 -0.001 0.000 0.288 3035 T C -1.457 173.074 174.700 -0.282 0.000 1.021 3035 T CA -0.662 61.362 62.100 -0.126 0.000 1.000 3035 T CB 0.993 69.812 68.868 -0.083 0.000 1.034 3035 T HN 0.393 nan 8.240 nan 0.000 0.467 3036 W N 1.675 122.906 121.300 -0.116 0.000 2.478 3036 W HA 0.671 5.331 4.660 -0.000 0.000 0.318 3036 W C -0.865 175.625 176.519 -0.049 0.000 1.062 3036 W CA -0.535 56.793 57.345 -0.028 0.000 1.210 3036 W CB 1.351 30.828 29.460 0.029 0.000 1.325 3036 W HN 0.311 nan 8.180 nan 0.000 0.496 3037 V N 4.368 124.481 119.914 0.331 0.000 2.709 3037 V HA 0.597 4.716 4.120 -0.001 0.000 0.308 3037 V C -0.230 176.093 176.094 0.382 0.000 1.062 3037 V CA -1.295 61.205 62.300 0.334 0.000 0.901 3037 V CB 1.795 33.868 31.823 0.416 0.000 1.003 3037 V HN 0.605 nan 8.190 nan 0.000 0.425 3038 R N 3.169 123.788 120.500 0.198 0.000 2.892 3038 R HA 0.858 5.198 4.340 -0.001 0.000 0.265 3038 R C -1.089 175.251 176.300 0.066 0.000 1.025 3038 R CA -0.948 55.121 56.100 -0.053 0.000 0.982 3038 R CB 2.368 32.292 30.300 -0.626 0.000 1.185 3038 R HN 0.629 nan 8.270 nan 0.000 0.484 3039 Q N 1.393 121.197 119.800 0.007 0.000 2.309 3039 Q HA 0.431 4.771 4.340 -0.001 0.000 0.254 3039 Q C -1.537 174.485 176.000 0.038 0.000 0.938 3039 Q CA -0.519 55.340 55.803 0.093 0.000 0.789 3039 Q CB 2.200 31.079 28.738 0.236 0.000 1.313 3039 Q HN 0.862 nan 8.270 nan 0.000 0.438 3040 A N 4.801 127.645 122.820 0.039 0.000 2.407 3040 A HA 0.525 4.845 4.320 -0.001 0.000 0.248 3040 A C -2.229 175.399 177.584 0.073 0.000 1.082 3040 A CA -1.074 50.995 52.037 0.053 0.000 0.785 3040 A CB -0.149 18.885 19.000 0.057 0.000 1.020 3040 A HN 0.582 nan 8.150 nan 0.000 0.489 3041 P HA 0.095 nan 4.420 nan 0.000 0.260 3041 P C 0.925 178.275 177.300 0.084 0.000 1.185 3041 P CA 1.837 64.993 63.100 0.092 0.000 0.763 3041 P CB 0.231 32.000 31.700 0.116 0.000 0.776 3042 G N 1.576 110.424 108.800 0.079 0.000 2.168 3042 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.263 3042 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.263 3042 G C 0.168 175.104 174.900 0.060 0.000 0.977 3042 G CA -0.018 45.123 45.100 0.069 0.000 0.659 3042 G HN 0.547 nan 8.290 nan 0.000 0.533 3043 Q N -0.245 119.593 119.800 0.064 0.000 2.385 3043 Q HA 0.690 5.030 4.340 -0.001 0.000 0.262 3043 Q C 0.961 177.000 176.000 0.064 0.000 1.050 3043 Q CA 0.035 55.873 55.803 0.059 0.000 0.903 3043 Q CB 0.874 29.646 28.738 0.057 0.000 1.325 3043 Q HN 0.444 nan 8.270 nan 0.000 0.485 3044 G N -0.304 108.533 108.800 0.061 0.000 2.535 3044 G HA2 0.516 4.476 3.960 -0.001 0.000 0.282 3044 G HA3 0.516 4.476 3.960 -0.001 0.000 0.282 3044 G C -0.467 174.490 174.900 0.095 0.000 1.350 3044 G CA -0.609 44.531 45.100 0.067 0.000 1.039 3044 G HN 0.347 nan 8.290 nan 0.000 0.509 3045 L N -0.357 120.932 121.223 0.110 0.000 2.395 3045 L HA 0.452 4.791 4.340 -0.001 0.000 0.269 3045 L C 0.291 177.274 176.870 0.188 0.000 1.133 3045 L CA -0.211 54.728 54.840 0.166 0.000 0.812 3045 L CB 1.298 43.466 42.059 0.182 0.000 1.125 3045 L HN 0.554 nan 8.230 nan 0.000 0.452 3046 E N 1.860 122.197 120.200 0.227 0.000 2.244 3046 E HA 0.130 4.480 4.350 -0.001 0.000 0.260 3046 E C -1.567 175.244 176.600 0.351 0.000 0.884 3046 E CA -0.758 55.798 56.400 0.261 0.000 0.777 3046 E CB 1.146 30.964 29.700 0.197 0.000 1.197 3046 E HN 0.485 nan 8.360 nan 0.000 0.416 3047 W N 6.717 128.143 121.300 0.210 0.000 2.308 3047 W HA 0.084 4.744 4.660 -0.001 0.000 0.324 3047 W C 0.295 176.962 176.519 0.248 0.000 1.387 3047 W CA 0.306 57.781 57.345 0.216 0.000 1.250 3047 W CB 0.611 30.177 29.460 0.176 0.000 1.257 3047 W HN 0.717 nan 8.180 nan 0.000 0.554 3048 M N 4.541 124.003 119.600 -0.232 0.000 2.657 3048 M HA 0.362 4.842 4.480 -0.001 0.000 0.262 3048 M C 1.006 176.967 176.300 -0.564 0.000 1.213 3048 M CA 0.942 56.121 55.300 -0.202 0.000 1.182 3048 M CB 0.249 32.850 32.600 0.002 0.000 1.303 3048 M HN 0.528 nan 8.290 nan 0.000 0.501 3049 G N 0.548 108.684 108.800 -1.107 0.000 2.313 3049 G HA2 0.492 4.452 3.960 -0.001 0.000 0.296 3049 G HA3 0.492 4.452 3.960 -0.001 0.000 0.296 3049 G C -1.991 172.581 174.900 -0.548 0.000 1.356 3049 G CA -0.897 43.641 45.100 -0.937 0.000 0.833 3049 G HN 0.192 nan 8.290 nan 0.000 0.552 3050 R N -0.581 119.822 120.500 -0.162 0.000 2.566 3050 R HA 0.659 4.998 4.340 -0.001 0.000 0.271 3050 R C -1.833 174.503 176.300 0.059 0.000 1.071 3050 R CA -0.832 55.303 56.100 0.060 0.000 0.915 3050 R CB 1.880 32.346 30.300 0.277 0.000 1.228 3050 R HN 0.734 nan 8.270 nan 0.000 0.449 3051 I N 5.548 126.177 120.570 0.098 0.000 2.404 3051 I HA 0.381 4.550 4.170 -0.001 0.000 0.293 3051 I C -0.521 175.644 176.117 0.079 0.000 0.992 3051 I CA -1.098 60.242 61.300 0.067 0.000 1.149 3051 I CB 1.408 39.478 38.000 0.118 0.000 1.315 3051 I HN 0.696 nan 8.210 nan 0.000 0.446 3052 I N 7.942 128.535 120.570 0.039 0.000 2.293 3052 I HA 0.028 4.198 4.170 -0.001 0.000 0.299 3052 I C 1.372 177.489 176.117 -0.001 0.000 1.153 3052 I CA 0.046 61.365 61.300 0.031 0.000 1.302 3052 I CB 0.439 38.402 38.000 -0.062 0.000 1.460 3052 I HN 0.695 nan 8.210 nan 0.000 0.552 3053 T N 4.663 119.238 114.554 0.036 0.000 2.665 3053 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 3053 T C 1.901 176.609 174.700 0.015 0.000 1.035 3053 T CA 1.551 63.666 62.100 0.025 0.000 1.151 3053 T CB -0.133 68.689 68.868 -0.077 0.000 0.862 3053 T HN 0.599 nan 8.240 nan 0.000 0.438 3054 I N 0.085 120.647 120.570 -0.012 0.000 2.286 3054 I HA -0.101 4.069 4.170 -0.001 0.000 0.248 3054 I C 1.549 177.636 176.117 -0.050 0.000 1.115 3054 I CA 1.339 62.627 61.300 -0.021 0.000 1.392 3054 I CB -0.033 37.943 38.000 -0.040 0.000 1.065 3054 I HN 0.089 nan 8.210 nan 0.000 0.418 3055 L N -0.266 120.897 121.223 -0.100 0.000 2.513 3055 L HA 0.137 4.476 4.340 -0.001 0.000 0.222 3055 L C 0.576 177.416 176.870 -0.050 0.000 1.096 3055 L CA 0.694 55.478 54.840 -0.092 0.000 0.857 3055 L CB -0.741 41.230 42.059 -0.147 0.000 1.026 3055 L HN 0.220 nan 8.230 nan 0.000 0.469 3056 D N -0.436 119.948 120.400 -0.026 0.000 2.835 3056 D HA -0.149 4.491 4.640 -0.001 0.000 0.230 3056 D C -0.625 175.653 176.300 -0.037 0.000 1.130 3056 D CA 0.401 54.401 54.000 0.001 0.000 0.738 3056 D CB -0.844 39.968 40.800 0.019 0.000 1.090 3056 D HN -0.032 nan 8.370 nan 0.000 0.433 3057 V N 0.180 120.044 119.914 -0.084 0.000 2.487 3057 V HA 0.847 4.966 4.120 -0.001 0.000 0.298 3057 V C 0.396 176.318 176.094 -0.287 0.000 1.028 3057 V CA -0.229 61.965 62.300 -0.178 0.000 0.860 3057 V CB 1.832 33.547 31.823 -0.179 0.000 0.991 3057 V HN 0.328 nan 8.190 nan 0.000 0.427 3058 A N 3.900 126.478 122.820 -0.404 0.000 2.355 3058 A HA 0.897 5.217 4.320 -0.001 0.000 0.324 3058 A C -1.018 175.997 177.584 -0.948 0.000 1.117 3058 A CA -0.513 51.204 52.037 -0.534 0.000 0.785 3058 A CB 0.910 19.692 19.000 -0.362 0.000 1.254 3058 A HN 0.973 nan 8.150 nan 0.000 0.453 3059 H N -0.493 118.277 119.070 -0.500 0.000 2.572 3059 H HA 0.606 5.162 4.556 -0.001 0.000 0.359 3059 H C -1.563 173.505 175.328 -0.433 0.000 1.134 3059 H CA -0.136 55.677 56.048 -0.390 0.000 1.187 3059 H CB 1.556 31.312 29.762 -0.010 0.000 1.597 3059 H HN 0.665 nan 8.280 nan 0.000 0.524 3060 Y N -0.005 120.438 120.300 0.238 0.000 2.524 3060 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 3060 Y C 0.140 176.186 175.900 0.243 0.000 1.012 3060 Y CA -1.615 56.540 58.100 0.092 0.000 1.068 3060 Y CB 1.509 39.975 38.460 0.010 0.000 1.249 3060 Y HN 0.717 nan 8.280 nan 0.000 0.468 3061 A N 2.606 125.643 122.820 0.360 0.000 2.477 3061 A HA 0.234 4.554 4.320 -0.001 0.000 0.246 3061 A C -1.905 175.765 177.584 0.144 0.000 1.078 3061 A CA -1.117 51.146 52.037 0.377 0.000 0.770 3061 A CB -0.038 19.145 19.000 0.306 0.000 1.011 3061 A HN 0.633 nan 8.150 nan 0.000 0.494 3062 P HA -0.189 nan 4.420 nan 0.000 0.216 3062 P C 0.816 178.186 177.300 0.115 0.000 1.150 3062 P CA 2.052 65.247 63.100 0.158 0.000 0.837 3062 P CB -0.179 31.629 31.700 0.180 0.000 0.786 3063 H N -2.872 116.276 119.070 0.130 0.000 2.559 3063 H HA 0.094 4.649 4.556 -0.001 0.000 0.273 3063 H C 1.324 176.701 175.328 0.082 0.000 1.000 3063 H CA 0.556 56.663 56.048 0.097 0.000 1.195 3063 H CB -0.623 29.198 29.762 0.099 0.000 1.368 3063 H HN 0.020 nan 8.280 nan 0.000 0.592 3064 L N -0.123 120.897 121.223 -0.339 0.000 2.642 3064 L HA 0.152 4.492 4.340 -0.001 0.000 0.233 3064 L C 0.607 177.395 176.870 -0.137 0.000 1.077 3064 L CA 0.339 55.031 54.840 -0.247 0.000 0.879 3064 L CB -0.348 41.507 42.059 -0.341 0.000 1.151 3064 L HN 0.275 nan 8.230 nan 0.000 0.495 3065 Q N 0.592 120.357 119.800 -0.059 0.000 2.398 3065 Q HA 0.152 4.492 4.340 -0.001 0.000 0.329 3065 Q C 1.273 177.245 176.000 -0.047 0.000 1.079 3065 Q CA 1.482 57.276 55.803 -0.014 0.000 1.041 3065 Q CB 0.091 28.872 28.738 0.072 0.000 1.084 3065 Q HN 0.544 nan 8.270 nan 0.000 0.386 3066 G N 3.407 112.155 108.800 -0.087 0.000 2.232 3066 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.226 3066 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.226 3066 G C 0.518 175.354 174.900 -0.107 0.000 0.996 3066 G CA 0.330 45.387 45.100 -0.072 0.000 0.626 3066 G HN 0.635 nan 8.290 nan 0.000 0.509 3067 R N -0.751 119.659 120.500 -0.149 0.000 2.566 3067 R HA 0.655 4.995 4.340 -0.001 0.000 0.388 3067 R C -0.095 176.081 176.300 -0.208 0.000 0.989 3067 R CA 0.301 56.314 56.100 -0.145 0.000 1.164 3067 R CB 0.672 30.919 30.300 -0.089 0.000 1.459 3067 R HN 0.751 nan 8.270 nan 0.000 0.553 3068 V N 1.055 120.765 119.914 -0.340 0.000 2.604 3068 V HA 0.618 4.737 4.120 -0.001 0.000 0.305 3068 V C -1.337 174.373 176.094 -0.639 0.000 1.043 3068 V CA -0.209 61.831 62.300 -0.433 0.000 0.888 3068 V CB 2.237 33.806 31.823 -0.422 0.000 0.995 3068 V HN 0.342 nan 8.190 nan 0.000 0.429 3069 T N 7.794 122.116 114.554 -0.387 0.000 2.928 3069 T HA 0.582 4.931 4.350 -0.001 0.000 0.296 3069 T C -0.656 174.030 174.700 -0.024 0.000 1.000 3069 T CA -0.138 61.835 62.100 -0.211 0.000 0.989 3069 T CB 1.161 69.959 68.868 -0.116 0.000 1.005 3069 T HN 0.530 nan 8.240 nan 0.000 0.442 3070 I N 3.802 124.512 120.570 0.234 0.000 2.378 3070 I HA 0.497 4.667 4.170 -0.001 0.000 0.291 3070 I C 0.620 176.866 176.117 0.216 0.000 0.992 3070 I CA -0.600 60.838 61.300 0.230 0.000 1.154 3070 I CB 1.708 39.916 38.000 0.347 0.000 1.315 3070 I HN 0.711 nan 8.210 nan 0.000 0.448 3071 T N 2.430 117.116 114.554 0.221 0.000 2.907 3071 T HA 0.904 5.254 4.350 -0.001 0.000 0.290 3071 T C -0.687 174.195 174.700 0.303 0.000 1.066 3071 T CA -0.988 61.241 62.100 0.215 0.000 1.012 3071 T CB 2.348 71.301 68.868 0.141 0.000 1.184 3071 T HN 0.662 nan 8.240 nan 0.000 0.522 3072 A N 0.861 123.849 122.820 0.280 0.000 2.427 3072 A HA 0.639 4.958 4.320 -0.001 0.000 0.298 3072 A C -1.451 176.316 177.584 0.305 0.000 1.036 3072 A CA -0.702 51.538 52.037 0.338 0.000 0.701 3072 A CB 1.625 20.839 19.000 0.356 0.000 1.250 3072 A HN 0.814 nan 8.150 nan 0.000 0.412 3073 D N 1.975 122.541 120.400 0.277 0.000 2.412 3073 D HA 0.329 4.969 4.640 -0.001 0.000 0.224 3073 D C 0.737 177.054 176.300 0.027 0.000 1.093 3073 D CA -0.171 53.924 54.000 0.159 0.000 0.850 3073 D CB 1.177 42.087 40.800 0.183 0.000 1.046 3073 D HN 0.500 nan 8.370 nan 0.000 0.507 3074 K N 0.928 121.390 120.400 0.102 0.000 2.217 3074 K HA -0.077 4.243 4.320 -0.001 0.000 0.202 3074 K C 1.853 178.418 176.600 -0.059 0.000 1.051 3074 K CA 0.848 57.184 56.287 0.082 0.000 0.952 3074 K CB 0.159 32.786 32.500 0.211 0.000 0.736 3074 K HN 0.372 nan 8.250 nan 0.000 0.453 3075 S N 0.304 115.984 115.700 -0.033 0.000 2.474 3075 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 3075 S C 1.747 176.290 174.600 -0.095 0.000 0.997 3075 S CA 1.349 59.523 58.200 -0.044 0.000 0.949 3075 S CB -0.325 62.866 63.200 -0.014 0.000 0.766 3075 S HN 0.360 nan 8.310 nan 0.000 0.517 3076 T N -3.313 111.147 114.554 -0.157 0.000 3.043 3076 T HA 0.366 4.715 4.350 -0.001 0.000 0.272 3076 T C 0.427 174.905 174.700 -0.369 0.000 0.990 3076 T CA 0.291 62.277 62.100 -0.189 0.000 0.897 3076 T CB -0.272 68.534 68.868 -0.104 0.000 1.111 3076 T HN 0.234 nan 8.240 nan 0.000 0.529 3077 S N 1.060 116.352 115.700 -0.680 0.000 3.614 3077 S HA -0.132 4.337 4.470 -0.001 0.000 0.360 3077 S C 0.114 174.088 174.600 -1.043 0.000 1.023 3077 S CA 0.906 58.273 58.200 -1.388 0.000 1.114 3077 S CB -2.114 60.634 63.200 -0.753 0.000 0.907 3077 S HN 0.846 nan 8.310 nan 0.000 0.470 3078 T N 1.136 115.279 114.554 -0.685 0.000 2.841 3078 T HA 0.594 4.944 4.350 -0.001 0.000 0.283 3078 T C 0.113 174.649 174.700 -0.273 0.000 1.000 3078 T CA -0.603 61.239 62.100 -0.431 0.000 0.977 3078 T CB 1.872 70.493 68.868 -0.412 0.000 0.979 3078 T HN 0.089 nan 8.240 nan 0.000 0.446 3079 V N 3.262 122.986 119.914 -0.317 0.000 2.483 3079 V HA 0.547 4.667 4.120 -0.001 0.000 0.295 3079 V C -1.209 174.826 176.094 -0.099 0.000 1.035 3079 V CA -0.876 61.368 62.300 -0.093 0.000 0.896 3079 V CB 0.948 32.658 31.823 -0.188 0.000 0.986 3079 V HN 0.815 nan 8.190 nan 0.000 0.447 3080 Y N 3.336 123.774 120.300 0.230 0.000 2.446 3080 Y HA 0.624 5.174 4.550 -0.000 0.000 0.345 3080 Y C -0.199 175.651 175.900 -0.084 0.000 0.984 3080 Y CA -0.783 57.374 58.100 0.096 0.000 1.058 3080 Y CB 1.975 40.438 38.460 0.004 0.000 1.220 3080 Y HN 0.398 nan 8.280 nan 0.000 0.455 3081 L N 3.551 124.566 121.223 -0.346 0.000 2.333 3081 L HA 0.513 4.852 4.340 -0.001 0.000 0.280 3081 L C -1.005 175.613 176.870 -0.421 0.000 1.004 3081 L CA -0.458 53.944 54.840 -0.731 0.000 0.820 3081 L CB 1.694 42.691 42.059 -1.770 0.000 1.247 3081 L HN 0.807 nan 8.230 nan 0.000 0.416 3082 E N 5.592 125.615 120.200 -0.294 0.000 2.176 3082 E HA 0.397 4.747 4.350 -0.001 0.000 0.267 3082 E C -1.798 174.656 176.600 -0.243 0.000 0.893 3082 E CA -0.622 55.637 56.400 -0.236 0.000 0.761 3082 E CB 2.105 31.705 29.700 -0.167 0.000 1.133 3082 E HN 0.587 nan 8.360 nan 0.000 0.409 3083 L N 5.258 126.342 121.223 -0.231 0.000 2.349 3083 L HA 0.533 4.872 4.340 -0.001 0.000 0.278 3083 L C -0.446 176.341 176.870 -0.138 0.000 0.996 3083 L CA -0.572 54.157 54.840 -0.184 0.000 0.825 3083 L CB 1.250 43.198 42.059 -0.185 0.000 1.243 3083 L HN 0.624 nan 8.230 nan 0.000 0.412 3084 R N 2.558 122.990 120.500 -0.114 0.000 2.691 3084 R HA 0.366 4.706 4.340 -0.001 0.000 0.259 3084 R C 0.028 176.294 176.300 -0.058 0.000 1.048 3084 R CA -0.761 55.288 56.100 -0.086 0.000 1.086 3084 R CB 0.718 30.966 30.300 -0.086 0.000 1.166 3084 R HN 0.658 nan 8.270 nan 0.000 0.526 3085 N N 0.383 119.056 118.700 -0.044 0.000 2.699 3085 N HA -0.208 4.531 4.740 -0.001 0.000 0.256 3085 N C -0.907 174.595 175.510 -0.013 0.000 0.993 3085 N CA -0.076 52.959 53.050 -0.025 0.000 0.759 3085 N CB -1.153 37.322 38.487 -0.021 0.000 0.906 3085 N HN 0.360 nan 8.380 nan 0.000 0.541 3086 L N 0.455 121.668 121.223 -0.015 0.000 2.525 3086 L HA 0.044 4.384 4.340 -0.001 0.000 0.278 3086 L C 1.204 178.087 176.870 0.021 0.000 1.218 3086 L CA 0.685 55.526 54.840 0.002 0.000 0.878 3086 L CB 0.307 42.362 42.059 -0.007 0.000 1.127 3086 L HN 0.253 nan 8.230 nan 0.000 0.492 3087 R N 1.004 121.528 120.500 0.040 0.000 2.787 3087 R HA 0.255 4.595 4.340 -0.001 0.000 0.271 3087 R C 1.154 177.491 176.300 0.063 0.000 0.993 3087 R CA -0.225 55.903 56.100 0.046 0.000 0.993 3087 R CB 1.569 31.898 30.300 0.048 0.000 1.155 3087 R HN 0.752 nan 8.270 nan 0.000 0.486 3088 S N 0.277 116.010 115.700 0.055 0.000 2.400 3088 S HA -0.186 4.283 4.470 -0.001 0.000 0.232 3088 S C 1.090 175.740 174.600 0.084 0.000 1.025 3088 S CA 1.703 59.944 58.200 0.069 0.000 0.993 3088 S CB -0.346 62.882 63.200 0.046 0.000 0.808 3088 S HN 0.780 nan 8.310 nan 0.000 0.478 3089 D N 0.925 121.370 120.400 0.075 0.000 2.363 3089 D HA -0.049 4.591 4.640 -0.001 0.000 0.226 3089 D C 0.357 176.721 176.300 0.107 0.000 1.020 3089 D CA 0.436 54.485 54.000 0.082 0.000 0.892 3089 D CB -0.353 40.486 40.800 0.065 0.000 0.900 3089 D HN 0.316 nan 8.370 nan 0.000 0.531 3090 D N 1.003 121.478 120.400 0.126 0.000 2.349 3090 D HA -0.022 4.618 4.640 -0.001 0.000 0.224 3090 D C 0.190 176.635 176.300 0.241 0.000 1.029 3090 D CA 0.362 54.473 54.000 0.186 0.000 0.879 3090 D CB 0.033 40.934 40.800 0.168 0.000 0.906 3090 D HN 0.074 nan 8.370 nan 0.000 0.528 3091 T N 1.424 116.089 114.554 0.184 0.000 2.831 3091 T HA 0.392 4.741 4.350 -0.001 0.000 0.291 3091 T C 0.220 175.028 174.700 0.180 0.000 0.981 3091 T CA 0.155 62.372 62.100 0.196 0.000 1.174 3091 T CB 0.686 69.658 68.868 0.173 0.000 0.929 3091 T HN 0.152 nan 8.240 nan 0.000 0.532 3092 A N 3.169 126.120 122.820 0.219 0.000 2.522 3092 A HA 0.575 4.895 4.320 -0.001 0.000 0.291 3092 A C -1.081 176.565 177.584 0.104 0.000 1.039 3092 A CA -0.820 51.264 52.037 0.079 0.000 0.643 3092 A CB 0.793 19.703 19.000 -0.149 0.000 1.310 3092 A HN 0.557 nan 8.150 nan 0.000 0.436 3093 V N 1.124 121.019 119.914 -0.031 0.000 2.461 3093 V HA 0.365 4.484 4.120 -0.001 0.000 0.275 3093 V C -0.991 174.964 176.094 -0.231 0.000 1.047 3093 V CA 0.176 62.409 62.300 -0.111 0.000 0.955 3093 V CB 0.436 32.104 31.823 -0.258 0.000 0.988 3093 V HN 0.650 nan 8.190 nan 0.000 0.471 3094 Y N 4.635 124.844 120.300 -0.152 0.000 2.342 3094 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 3094 Y C -0.181 175.771 175.900 0.087 0.000 0.965 3094 Y CA -0.429 57.710 58.100 0.065 0.000 1.159 3094 Y CB 1.112 39.649 38.460 0.128 0.000 1.157 3094 Y HN 0.502 nan 8.280 nan 0.000 0.486 3095 F N 2.445 122.663 119.950 0.445 0.000 2.420 3095 F HA 0.371 4.898 4.527 -0.000 0.000 0.342 3095 F C 0.294 176.131 175.800 0.062 0.000 1.113 3095 F CA -0.942 57.260 58.000 0.338 0.000 1.059 3095 F CB 0.836 40.122 39.000 0.477 0.000 1.128 3095 F HN 0.411 nan 8.300 nan 0.000 0.475 3096 c N 3.987 122.513 118.600 -0.123 0.000 2.452 3096 c HA 0.897 5.467 4.570 -0.001 0.000 0.379 3096 c C -0.002 173.844 174.090 -0.407 0.000 1.275 3096 c CA -0.162 55.668 56.329 -0.832 0.000 2.056 3096 c CB -1.174 40.807 42.510 -0.880 0.000 2.506 3096 c HN 0.931 nan 8.230 nan 0.000 0.560 3097 A N 4.150 126.648 122.820 -0.536 0.000 2.587 3097 A HA 0.985 5.305 4.320 -0.001 0.000 0.293 3097 A C -0.396 177.000 177.584 -0.314 0.000 1.087 3097 A CA 0.100 51.782 52.037 -0.592 0.000 0.692 3097 A CB 1.462 19.654 19.000 -1.346 0.000 1.291 3097 A HN 1.759 nan 8.150 nan 0.000 0.407 3098 G N -1.292 107.360 108.800 -0.247 0.000 2.660 3098 G HA2 0.725 4.684 3.960 -0.001 0.000 0.290 3098 G HA3 0.725 4.684 3.960 -0.001 0.000 0.290 3098 G C -1.864 172.961 174.900 -0.125 0.000 1.432 3098 G CA -0.053 44.915 45.100 -0.221 0.000 0.807 3098 G HN 1.880 nan 8.290 nan 0.000 0.485 3099 V N -0.248 119.548 119.914 -0.197 0.000 3.048 3099 V HA 0.640 4.760 4.120 -0.001 0.000 0.303 3099 V C -1.672 174.182 176.094 -0.401 0.000 1.214 3099 V CA -1.025 61.147 62.300 -0.214 0.000 0.984 3099 V CB 1.929 33.432 31.823 -0.533 0.000 1.054 3099 V HN 0.947 nan 8.190 nan 0.000 0.430 3100 Y N 3.848 123.763 120.300 -0.641 0.000 2.442 3100 Y HA 0.379 4.928 4.550 -0.001 0.000 0.330 3100 Y C 1.205 176.720 175.900 -0.642 0.000 1.129 3100 Y CA 0.367 57.887 58.100 -0.966 0.000 1.365 3100 Y CB 1.269 39.290 38.460 -0.732 0.000 1.233 3100 Y HN 0.744 nan 8.280 nan 0.000 0.529 3101 E N 3.877 123.399 120.200 -1.131 0.000 2.498 3101 E HA 0.280 4.629 4.350 -0.001 0.000 0.203 3101 E C 0.779 176.836 176.600 -0.904 0.000 1.013 3101 E CA 0.624 56.415 56.400 -1.014 0.000 0.927 3101 E CB 0.499 29.342 29.700 -1.428 0.000 1.012 3101 E HN 0.958 nan 8.360 nan 0.000 0.482 3102 G N 1.838 109.925 108.800 -1.189 0.000 2.409 3102 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.421 3102 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.421 3102 G C -0.865 173.725 174.900 -0.515 0.000 1.259 3102 G CA -0.633 44.074 45.100 -0.655 0.000 1.011 3102 G HN 0.084 nan 8.290 nan 0.000 0.497 3103 E N 0.881 120.978 120.200 -0.171 0.000 1.999 3103 E HA 0.464 4.813 4.350 -0.001 0.000 0.296 3103 E C 1.680 178.259 176.600 -0.035 0.000 1.187 3103 E CA 0.580 56.947 56.400 -0.054 0.000 1.229 3103 E CB -0.366 29.344 29.700 0.016 0.000 1.131 3103 E HN 0.918 nan 8.360 nan 0.000 0.478 3104 A N 3.529 126.320 122.820 -0.048 0.000 1.933 3104 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 3104 A C 1.680 179.291 177.584 0.046 0.000 1.175 3104 A CA 1.569 53.644 52.037 0.064 0.000 0.628 3104 A CB -0.158 18.933 19.000 0.152 0.000 0.814 3104 A HN 0.717 nan 8.150 nan 0.000 0.444 3105 D N -0.194 120.229 120.400 0.037 0.000 2.351 3105 D HA -0.134 4.505 4.640 -0.001 0.000 0.216 3105 D C 0.596 176.913 176.300 0.028 0.000 0.968 3105 D CA 0.865 54.887 54.000 0.037 0.000 0.899 3105 D CB -0.266 40.564 40.800 0.050 0.000 0.907 3105 D HN 0.452 nan 8.370 nan 0.000 0.514 3106 E N -0.303 119.913 120.200 0.025 0.000 2.548 3106 E HA 0.242 4.592 4.350 -0.001 0.000 0.206 3106 E C 1.207 177.818 176.600 0.017 0.000 1.005 3106 E CA 0.200 56.612 56.400 0.020 0.000 0.951 3106 E CB 0.667 30.380 29.700 0.021 0.000 1.035 3106 E HN 0.439 nan 8.360 nan 0.000 0.470 3107 G N 2.305 111.117 108.800 0.019 0.000 2.143 3107 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.249 3107 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.249 3107 G C 0.160 175.082 174.900 0.036 0.000 0.981 3107 G CA 0.515 45.626 45.100 0.018 0.000 0.665 3107 G HN 0.329 nan 8.290 nan 0.000 0.528 3108 E N -0.417 119.806 120.200 0.039 0.000 2.259 3108 E HA 0.624 4.973 4.350 -0.001 0.000 0.281 3108 E C -1.203 175.445 176.600 0.079 0.000 1.027 3108 E CA -0.915 55.504 56.400 0.031 0.000 0.838 3108 E CB 0.566 30.259 29.700 -0.012 0.000 1.066 3108 E HN 0.298 nan 8.360 nan 0.000 0.401 3109 Y N 3.562 123.802 120.300 -0.100 0.000 2.298 3109 Y HA 0.114 4.664 4.550 -0.000 0.000 0.322 3109 Y C -0.402 175.434 175.900 -0.106 0.000 1.138 3109 Y CA -0.628 57.395 58.100 -0.127 0.000 1.127 3109 Y CB 1.487 39.883 38.460 -0.106 0.000 1.178 3109 Y HN 0.587 nan 8.280 nan 0.000 0.428 3110 D N 2.163 122.379 120.400 -0.307 0.000 2.323 3110 D HA -0.070 4.570 4.640 -0.001 0.000 0.209 3110 D C 0.218 176.437 176.300 -0.135 0.000 0.973 3110 D CA 0.903 54.796 54.000 -0.180 0.000 0.874 3110 D CB 0.025 40.710 40.800 -0.192 0.000 0.930 3110 D HN 0.604 nan 8.370 nan 0.000 0.521 3111 N N 1.723 120.301 118.700 -0.203 0.000 2.667 3111 N HA -0.172 4.568 4.740 -0.001 0.000 0.263 3111 N C -1.174 174.263 175.510 -0.123 0.000 1.038 3111 N CA 0.167 53.183 53.050 -0.057 0.000 0.749 3111 N CB -1.034 37.508 38.487 0.093 0.000 0.892 3111 N HN 0.089 nan 8.380 nan 0.000 0.546 3112 N N -0.235 118.306 118.700 -0.265 0.000 2.513 3112 N HA 0.246 4.985 4.740 -0.001 0.000 0.268 3112 N C 1.366 176.706 175.510 -0.282 0.000 1.180 3112 N CA 0.786 53.650 53.050 -0.311 0.000 0.948 3112 N CB 0.990 39.066 38.487 -0.685 0.000 1.083 3112 N HN 0.511 nan 8.380 nan 0.000 0.455 3113 G N 1.015 109.742 108.800 -0.122 0.000 2.921 3113 G HA2 0.063 4.022 3.960 -0.001 0.000 0.213 3113 G HA3 0.063 4.022 3.960 -0.001 0.000 0.213 3113 G C 0.344 175.246 174.900 0.004 0.000 1.143 3113 G CA -0.163 44.910 45.100 -0.046 0.000 0.764 3113 G HN 0.547 nan 8.290 nan 0.000 0.542 3114 F N -0.367 119.574 119.950 -0.015 0.000 2.368 3114 F HA 0.756 5.282 4.527 -0.000 0.000 0.315 3114 F C -0.382 175.414 175.800 -0.007 0.000 1.145 3114 F CA -1.869 56.137 58.000 0.009 0.000 1.095 3114 F CB 0.782 39.785 39.000 0.004 0.000 1.286 3114 F HN -0.258 nan 8.300 nan 0.000 0.530 3115 L N 2.223 123.568 121.223 0.203 0.000 2.401 3115 L HA 0.364 4.703 4.340 -0.001 0.000 0.263 3115 L C 0.575 177.538 176.870 0.155 0.000 1.004 3115 L CA -0.668 54.161 54.840 -0.020 0.000 0.881 3115 L CB 1.542 43.465 42.059 -0.227 0.000 1.219 3115 L HN 0.737 nan 8.230 nan 0.000 0.441 3116 K N 1.037 121.458 120.400 0.036 0.000 2.098 3116 K HA 0.105 4.425 4.320 -0.001 0.000 0.203 3116 K C 0.536 177.068 176.600 -0.114 0.000 1.051 3116 K CA 1.331 57.608 56.287 -0.018 0.000 0.957 3116 K CB 0.314 32.713 32.500 -0.167 0.000 0.738 3116 K HN 0.394 nan 8.250 nan 0.000 0.447 3117 H N -1.244 117.879 119.070 0.088 0.000 2.457 3117 H HA 0.235 4.791 4.556 -0.001 0.000 0.335 3117 H C -0.935 174.378 175.328 -0.025 0.000 1.115 3117 H CA -0.560 55.559 56.048 0.118 0.000 1.219 3117 H CB 0.682 30.499 29.762 0.091 0.000 1.471 3117 H HN 0.074 nan 8.280 nan 0.000 0.491 3118 W N 0.618 122.002 121.300 0.140 0.000 2.915 3118 W HA 0.465 5.124 4.660 -0.001 0.000 0.337 3118 W C 0.561 177.142 176.519 0.103 0.000 1.102 3118 W CA -0.733 56.659 57.345 0.078 0.000 1.224 3118 W CB 1.521 30.977 29.460 -0.006 0.000 1.416 3118 W HN 0.706 nan 8.180 nan 0.000 0.503 3119 G N 1.331 110.326 108.800 0.326 0.000 2.621 3119 G HA2 0.228 4.188 3.960 -0.001 0.000 0.271 3119 G HA3 0.228 4.188 3.960 -0.001 0.000 0.271 3119 G C 0.661 175.783 174.900 0.371 0.000 1.236 3119 G CA -0.349 44.905 45.100 0.256 0.000 0.958 3119 G HN 0.524 nan 8.290 nan 0.000 0.512 3120 Q N -0.281 119.674 119.800 0.259 0.000 2.435 3120 Q HA 0.239 4.579 4.340 -0.001 0.000 0.207 3120 Q C 0.817 176.979 176.000 0.271 0.000 0.956 3120 Q CA 1.023 56.979 55.803 0.256 0.000 0.917 3120 Q CB -0.294 28.531 28.738 0.144 0.000 0.997 3120 Q HN 1.808 nan 8.270 nan 0.000 0.497 3121 G N 0.071 108.995 108.800 0.207 0.000 2.663 3121 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.686 3121 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.686 3121 G C -0.964 173.902 174.900 -0.057 0.000 1.246 3121 G CA -0.300 44.708 45.100 -0.154 0.000 0.795 3121 G HN 0.213 nan 8.290 nan 0.000 0.627 3122 T N 1.403 115.924 114.554 -0.055 0.000 2.881 3122 T HA 0.506 4.856 4.350 -0.001 0.000 0.291 3122 T C -0.116 174.604 174.700 0.033 0.000 0.990 3122 T CA -0.466 61.648 62.100 0.023 0.000 0.976 3122 T CB 1.625 70.545 68.868 0.086 0.000 0.970 3122 T HN 1.191 nan 8.240 nan 0.000 0.438 3123 L N 5.195 126.423 121.223 0.007 0.000 2.360 3123 L HA 0.566 4.906 4.340 -0.001 0.000 0.276 3123 L C -0.799 176.097 176.870 0.044 0.000 1.121 3123 L CA 0.089 54.948 54.840 0.033 0.000 0.845 3123 L CB 0.435 42.489 42.059 -0.007 0.000 1.143 3123 L HN 0.446 nan 8.230 nan 0.000 0.452 3124 V N 4.773 124.755 119.914 0.114 0.000 2.350 3124 V HA 0.397 4.516 4.120 -0.001 0.000 0.285 3124 V C 0.066 176.223 176.094 0.105 0.000 1.014 3124 V CA -0.491 61.838 62.300 0.048 0.000 0.831 3124 V CB 1.367 33.128 31.823 -0.104 0.000 1.000 3124 V HN 0.858 nan 8.190 nan 0.000 0.433 3125 T N 4.785 119.382 114.554 0.072 0.000 2.767 3125 T HA 0.536 4.886 4.350 -0.001 0.000 0.284 3125 T C -0.188 174.612 174.700 0.166 0.000 0.973 3125 T CA -0.323 61.854 62.100 0.129 0.000 0.996 3125 T CB 1.446 70.360 68.868 0.076 0.000 0.927 3125 T HN 0.336 nan 8.240 nan 0.000 0.456 3126 V N 3.254 123.277 119.914 0.182 0.000 2.378 3126 V HA 0.773 4.892 4.120 -0.001 0.000 0.288 3126 V C 0.003 176.199 176.094 0.170 0.000 1.016 3126 V CA -0.522 61.869 62.300 0.152 0.000 0.840 3126 V CB 1.205 33.090 31.823 0.104 0.000 0.994 3126 V HN 0.929 nan 8.190 nan 0.000 0.431 3127 S N 2.553 118.352 115.700 0.165 0.000 2.552 3127 S HA 0.339 4.808 4.470 -0.001 0.000 0.272 3127 S C 0.884 175.456 174.600 -0.046 0.000 1.150 3127 S CA 0.143 58.383 58.200 0.068 0.000 0.849 3127 S CB 2.092 65.360 63.200 0.113 0.000 1.113 3127 S HN 0.961 nan 8.310 nan 0.000 0.458 3128 S N 2.220 117.856 115.700 -0.106 0.000 2.515 3128 S HA 0.267 4.736 4.470 -0.001 0.000 0.231 3128 S C 1.032 175.496 174.600 -0.227 0.000 0.987 3128 S CA 0.418 58.543 58.200 -0.123 0.000 0.936 3128 S CB -0.597 62.545 63.200 -0.097 0.000 0.766 3128 S HN 1.222 nan 8.310 nan 0.000 0.528 3129 A N 1.529 124.076 122.820 -0.455 0.000 2.448 3129 A HA 0.558 4.878 4.320 -0.001 0.000 0.239 3129 A C 0.446 177.692 177.584 -0.563 0.000 1.080 3129 A CA -0.292 51.334 52.037 -0.685 0.000 0.779 3129 A CB 0.153 18.388 19.000 -1.276 0.000 1.026 3129 A HN 0.372 nan 8.150 nan 0.000 0.499 3130 S N -0.131 115.393 115.700 -0.294 0.000 2.549 3130 S HA 0.468 4.937 4.470 -0.001 0.000 0.297 3130 S C 0.153 174.880 174.600 0.211 0.000 1.115 3130 S CA -0.477 57.714 58.200 -0.015 0.000 1.059 3130 S CB 1.315 64.520 63.200 0.009 0.000 1.046 3130 S HN 0.756 nan 8.310 nan 0.000 0.506 3131 T N 3.918 118.683 114.554 0.353 0.000 2.871 3131 T HA 0.219 4.568 4.350 -0.001 0.000 0.296 3131 T C 0.085 174.960 174.700 0.293 0.000 0.998 3131 T CA 0.268 62.617 62.100 0.415 0.000 1.162 3131 T CB -0.441 68.585 68.868 0.262 0.000 0.947 3131 T HN 0.675 nan 8.240 nan 0.000 0.536 3132 K N 1.021 121.625 120.400 0.339 0.000 2.562 3132 K HA 0.659 4.978 4.320 -0.001 0.000 0.267 3132 K C -0.256 176.467 176.600 0.205 0.000 0.938 3132 K CA -1.311 55.113 56.287 0.229 0.000 0.840 3132 K CB 1.271 33.866 32.500 0.158 0.000 1.390 3132 K HN 0.532 nan 8.250 nan 0.000 0.428 3133 G N 1.857 110.746 108.800 0.148 0.000 2.503 3133 G HA2 0.431 4.391 3.960 -0.001 0.000 0.257 3133 G HA3 0.431 4.391 3.960 -0.001 0.000 0.257 3133 G C -2.282 172.617 174.900 -0.002 0.000 1.214 3133 G CA -1.321 43.814 45.100 0.058 0.000 0.839 3133 G HN 0.505 nan 8.290 nan 0.000 0.559 3134 P HA 0.200 nan 4.420 nan 0.000 0.274 3134 P C -0.392 176.860 177.300 -0.080 0.000 1.237 3134 P CA -0.329 62.764 63.100 -0.012 0.000 0.793 3134 P CB 1.231 32.864 31.700 -0.111 0.000 0.977 3135 S N 0.461 116.100 115.700 -0.102 0.000 2.457 3135 S HA 0.333 4.802 4.470 -0.001 0.000 0.289 3135 S C 0.007 174.268 174.600 -0.565 0.000 1.163 3135 S CA -0.593 57.403 58.200 -0.339 0.000 1.078 3135 S CB 0.529 63.555 63.200 -0.290 0.000 0.987 3135 S HN 0.188 nan 8.310 nan 0.000 0.482 3136 V N 4.994 124.532 119.914 -0.627 0.000 2.347 3136 V HA 0.508 4.628 4.120 -0.001 0.000 0.280 3136 V C -0.906 174.847 176.094 -0.568 0.000 1.021 3136 V CA -0.516 61.506 62.300 -0.463 0.000 0.847 3136 V CB 0.213 31.888 31.823 -0.248 0.000 0.990 3136 V HN 0.711 nan 8.190 nan 0.000 0.444 3137 F N 6.005 125.974 119.950 0.033 0.000 2.522 3137 F HA 0.657 5.184 4.527 -0.001 0.000 0.324 3137 F C -2.146 173.688 175.800 0.057 0.000 1.077 3137 F CA -2.948 55.077 58.000 0.041 0.000 0.944 3137 F CB 1.824 40.850 39.000 0.043 0.000 1.175 3137 F HN 0.276 nan 8.300 nan 0.000 0.468 3138 P HA 0.229 nan 4.420 nan 0.000 0.279 3138 P C -0.767 176.645 177.300 0.186 0.000 1.239 3138 P CA -0.145 63.073 63.100 0.196 0.000 0.789 3138 P CB 1.231 33.029 31.700 0.163 0.000 0.933 3139 L N 2.160 123.493 121.223 0.185 0.000 2.494 3139 L HA 0.383 4.723 4.340 -0.001 0.000 0.251 3139 L C 0.954 177.893 176.870 0.116 0.000 1.119 3139 L CA -0.805 54.121 54.840 0.142 0.000 1.026 3139 L CB 0.179 42.329 42.059 0.152 0.000 1.370 3139 L HN 0.380 nan 8.230 nan 0.000 0.426 3140 A N 3.470 126.350 122.820 0.101 0.000 2.531 3140 A HA 0.411 4.731 4.320 -0.001 0.000 0.236 3140 A C -1.749 175.869 177.584 0.056 0.000 1.062 3140 A CA -0.645 51.443 52.037 0.085 0.000 0.760 3140 A CB -0.384 18.661 19.000 0.076 0.000 0.995 3140 A HN 0.392 nan 8.150 nan 0.000 0.501 3150 T N -0.525 114.022 114.554 -0.012 0.000 2.895 3150 T HA 0.792 5.141 4.350 -0.001 0.000 0.283 3150 T C -0.228 174.454 174.700 -0.029 0.000 1.014 3150 T CA 0.540 62.626 62.100 -0.024 0.000 1.037 3150 T CB 1.839 70.690 68.868 -0.028 0.000 1.006 3150 T HN 1.479 nan 8.240 nan 0.000 0.468 3151 A N 1.807 124.598 122.820 -0.049 0.000 2.350 3151 A HA 0.884 5.204 4.320 -0.001 0.000 0.324 3151 A C 0.020 177.549 177.584 -0.092 0.000 1.118 3151 A CA -0.846 51.158 52.037 -0.055 0.000 0.783 3151 A CB 1.098 20.070 19.000 -0.047 0.000 1.236 3151 A HN 1.477 nan 8.150 nan 0.000 0.457 3152 A N 1.510 124.288 122.820 -0.071 0.000 2.304 3152 A HA 0.763 5.082 4.320 -0.001 0.000 0.323 3152 A C -0.522 177.012 177.584 -0.083 0.000 1.195 3152 A CA -0.393 51.595 52.037 -0.082 0.000 0.826 3152 A CB 0.242 19.224 19.000 -0.029 0.000 1.184 3152 A HN 1.947 nan 8.150 nan 0.000 0.496 3153 L N 0.008 121.147 121.223 -0.141 0.000 2.479 3153 L HA 1.088 5.428 4.340 -0.001 0.000 0.255 3153 L C -0.034 176.799 176.870 -0.061 0.000 1.026 3153 L CA -0.064 54.722 54.840 -0.090 0.000 0.842 3153 L CB 1.608 43.587 42.059 -0.132 0.000 1.444 3153 L HN 1.231 nan 8.230 nan 0.000 0.409 3154 G N -1.134 107.759 108.800 0.155 0.000 2.490 3154 G HA2 0.554 4.514 3.960 -0.001 0.000 0.308 3154 G HA3 0.554 4.514 3.960 -0.001 0.000 0.308 3154 G C -2.011 173.181 174.900 0.486 0.000 1.286 3154 G CA -0.346 45.006 45.100 0.419 0.000 0.825 3154 G HN 0.811 nan 8.290 nan 0.000 0.479 3155 c N -0.332 118.527 118.600 0.431 0.000 2.482 3155 c HA 0.683 5.252 4.570 -0.001 0.000 0.317 3155 c C -0.353 173.857 174.090 0.199 0.000 1.197 3155 c CA -0.579 55.882 56.329 0.220 0.000 1.432 3155 c CB 0.667 43.190 42.510 0.022 0.000 2.062 3155 c HN 0.797 nan 8.230 nan 0.000 0.471 3156 L N 4.701 126.043 121.223 0.199 0.000 2.265 3156 L HA 0.637 4.977 4.340 -0.001 0.000 0.288 3156 L C -0.504 176.466 176.870 0.167 0.000 1.058 3156 L CA 0.358 55.326 54.840 0.212 0.000 0.809 3156 L CB 0.883 43.102 42.059 0.267 0.000 1.179 3156 L HN 0.513 nan 8.230 nan 0.000 0.429 3157 V N 6.159 126.164 119.914 0.153 0.000 2.294 3157 V HA 0.433 4.553 4.120 -0.001 0.000 0.272 3157 V C 0.047 176.286 176.094 0.241 0.000 1.027 3157 V CA -0.594 61.772 62.300 0.110 0.000 0.823 3157 V CB 0.640 32.485 31.823 0.038 0.000 1.030 3157 V HN 0.772 nan 8.190 nan 0.000 0.457 3158 K N 3.079 123.605 120.400 0.210 0.000 2.324 3158 K HA 0.480 4.800 4.320 -0.001 0.000 0.253 3158 K C -0.889 175.837 176.600 0.210 0.000 0.932 3158 K CA -0.518 55.912 56.287 0.238 0.000 0.799 3158 K CB 1.230 33.900 32.500 0.284 0.000 1.154 3158 K HN 0.589 nan 8.250 nan 0.000 0.425 3159 D N 2.211 122.694 120.400 0.138 0.000 2.800 3159 D HA -0.192 4.448 4.640 -0.001 0.000 0.248 3159 D C -1.311 175.063 176.300 0.123 0.000 1.091 3159 D CA 1.161 55.210 54.000 0.082 0.000 0.746 3159 D CB -1.506 39.352 40.800 0.097 0.000 1.062 3159 D HN 0.516 nan 8.370 nan 0.000 0.431 3160 Y N -1.477 118.861 120.300 0.063 0.000 2.570 3160 Y HA 0.816 5.366 4.550 -0.001 0.000 0.345 3160 Y C -1.036 174.995 175.900 0.219 0.000 1.014 3160 Y CA -1.728 56.363 58.100 -0.016 0.000 1.063 3160 Y CB 1.627 39.895 38.460 -0.320 0.000 1.272 3160 Y HN -0.039 nan 8.280 nan 0.000 0.477 3161 F N 3.604 123.665 119.950 0.185 0.000 2.650 3161 F HA 0.712 5.239 4.527 -0.000 0.000 0.310 3161 F C -3.036 173.001 175.800 0.394 0.000 1.112 3161 F CA -2.187 55.981 58.000 0.281 0.000 0.986 3161 F CB 2.450 41.559 39.000 0.182 0.000 1.285 3161 F HN 0.444 nan 8.300 nan 0.000 0.440 3162 P HA 0.238 nan 4.420 nan 0.000 0.321 3162 P C -0.946 176.266 177.300 -0.146 0.000 1.304 3162 P CA -0.230 62.370 63.100 -0.833 0.000 0.759 3162 P CB 0.970 32.017 31.700 -1.089 0.000 1.385 3163 E N 0.074 120.026 120.200 -0.413 0.000 2.408 3163 E HA 0.196 4.545 4.350 -0.001 0.000 0.259 3163 E C -1.783 174.747 176.600 -0.116 0.000 1.110 3163 E CA -0.801 55.457 56.400 -0.236 0.000 0.929 3163 E CB -0.442 29.013 29.700 -0.408 0.000 0.971 3163 E HN 0.419 nan 8.360 nan 0.000 0.438 3164 P HA 0.347 nan 4.420 nan 0.000 0.292 3164 P C -1.026 176.282 177.300 0.013 0.000 1.304 3164 P CA -0.651 62.436 63.100 -0.022 0.000 0.848 3164 P CB 1.316 32.991 31.700 -0.042 0.000 1.260 3165 V N -0.832 119.041 119.914 -0.068 0.000 2.823 3165 V HA 0.541 4.660 4.120 -0.001 0.000 0.312 3165 V C -0.737 175.295 176.094 -0.103 0.000 1.072 3165 V CA -0.348 61.859 62.300 -0.156 0.000 0.937 3165 V CB 2.135 33.656 31.823 -0.504 0.000 1.013 3165 V HN 0.612 nan 8.190 nan 0.000 0.430 3166 T N 4.815 119.311 114.554 -0.096 0.000 2.823 3166 T HA 0.689 5.038 4.350 -0.001 0.000 0.279 3166 T C -0.877 173.768 174.700 -0.091 0.000 0.998 3166 T CA -0.314 61.743 62.100 -0.071 0.000 0.994 3166 T CB 1.512 70.345 68.868 -0.058 0.000 0.960 3166 T HN 0.531 nan 8.240 nan 0.000 0.448 3167 V N 3.190 123.061 119.914 -0.072 0.000 2.588 3167 V HA 0.774 4.894 4.120 -0.001 0.000 0.304 3167 V C -0.172 175.869 176.094 -0.089 0.000 1.042 3167 V CA -0.798 61.435 62.300 -0.112 0.000 0.877 3167 V CB 1.878 33.648 31.823 -0.089 0.000 0.996 3167 V HN 1.070 nan 8.190 nan 0.000 0.425 3168 S N 2.624 118.224 115.700 -0.167 0.000 2.627 3168 S HA 0.812 5.281 4.470 -0.001 0.000 0.283 3168 S C -1.765 172.696 174.600 -0.231 0.000 1.127 3168 S CA -0.826 57.325 58.200 -0.081 0.000 0.863 3168 S CB 1.827 65.012 63.200 -0.025 0.000 1.121 3168 S HN 0.510 nan 8.310 nan 0.000 0.479 3169 W N 1.009 122.318 121.300 0.014 0.000 2.529 3169 W HA 0.542 5.202 4.660 -0.000 0.000 0.321 3169 W C -0.065 176.481 176.519 0.044 0.000 1.047 3169 W CA -0.173 57.196 57.345 0.040 0.000 1.216 3169 W CB 0.813 30.304 29.460 0.051 0.000 1.357 3169 W HN 0.861 nan 8.180 nan 0.000 0.489 3170 N N 1.673 120.522 118.700 0.248 0.000 2.727 3170 N HA -0.242 4.497 4.740 -0.001 0.000 0.249 3170 N C 0.115 175.671 175.510 0.078 0.000 1.048 3170 N CA 1.588 54.728 53.050 0.150 0.000 0.714 3170 N CB -1.816 36.773 38.487 0.170 0.000 0.959 3170 N HN 0.510 nan 8.380 nan 0.000 0.544 3171 S N -2.822 112.901 115.700 0.037 0.000 3.587 3171 S HA -0.115 4.354 4.470 -0.001 0.000 0.337 3171 S C 1.343 175.960 174.600 0.028 0.000 1.119 3171 S CA 1.756 59.964 58.200 0.013 0.000 0.976 3171 S CB -1.601 61.602 63.200 0.005 0.000 0.922 3171 S HN 1.720 nan 8.310 nan 0.000 0.503 3172 G N -0.670 108.162 108.800 0.055 0.000 2.175 3172 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.244 3172 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.244 3172 G C 0.801 175.739 174.900 0.065 0.000 0.982 3172 G CA 0.863 45.998 45.100 0.057 0.000 0.641 3172 G HN 1.664 nan 8.290 nan 0.000 0.527 3173 A N -0.948 121.917 122.820 0.075 0.000 1.970 3173 A HA 0.604 4.924 4.320 -0.001 0.000 0.216 3173 A C 1.161 178.794 177.584 0.081 0.000 1.170 3173 A CA 1.668 53.744 52.037 0.065 0.000 0.645 3173 A CB 0.085 19.118 19.000 0.055 0.000 0.816 3173 A HN 1.380 nan 8.150 nan 0.000 0.447 3174 L N 0.557 121.858 121.223 0.131 0.000 2.287 3174 L HA 0.557 4.896 4.340 -0.001 0.000 0.287 3174 L C 0.665 177.597 176.870 0.104 0.000 1.022 3174 L CA 0.949 55.864 54.840 0.125 0.000 0.814 3174 L CB 1.670 43.845 42.059 0.192 0.000 1.217 3174 L HN 0.252 nan 8.230 nan 0.000 0.420 3175 T N -1.014 113.560 114.554 0.033 0.000 3.051 3175 T HA 0.167 4.517 4.350 -0.001 0.000 0.254 3175 T C 0.715 175.378 174.700 -0.063 0.000 0.916 3175 T CA 0.341 62.444 62.100 0.004 0.000 0.894 3175 T CB -0.219 68.656 68.868 0.011 0.000 1.251 3175 T HN 0.482 nan 8.240 nan 0.000 0.517 3176 S N 1.141 116.803 115.700 -0.064 0.000 2.516 3176 S HA 0.451 4.921 4.470 -0.001 0.000 0.282 3176 S C 1.574 176.083 174.600 -0.152 0.000 1.286 3176 S CA 0.836 58.980 58.200 -0.092 0.000 1.066 3176 S CB -0.418 62.747 63.200 -0.058 0.000 0.884 3176 S HN 1.432 nan 8.310 nan 0.000 0.491 3177 G N 3.102 111.784 108.800 -0.196 0.000 2.148 3177 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.254 3177 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.254 3177 G C 0.060 174.737 174.900 -0.371 0.000 0.981 3177 G CA 0.125 45.077 45.100 -0.248 0.000 0.670 3177 G HN 0.900 nan 8.290 nan 0.000 0.528 3178 V N 0.781 120.461 119.914 -0.389 0.000 2.498 3178 V HA 0.523 4.642 4.120 -0.001 0.000 0.279 3178 V C 0.269 176.071 176.094 -0.488 0.000 1.048 3178 V CA -0.233 61.854 62.300 -0.355 0.000 0.967 3178 V CB 1.138 32.858 31.823 -0.171 0.000 0.988 3178 V HN 0.418 nan 8.190 nan 0.000 0.473 3179 H N 1.608 120.593 119.070 -0.141 0.000 2.800 3179 H HA 0.427 4.983 4.556 -0.001 0.000 0.322 3179 H C -0.284 174.888 175.328 -0.260 0.000 0.979 3179 H CA -0.381 55.507 56.048 -0.267 0.000 1.277 3179 H CB 1.357 30.870 29.762 -0.415 0.000 1.484 3179 H HN 0.596 nan 8.280 nan 0.000 0.512 3180 T N 4.580 119.084 114.554 -0.082 0.000 2.743 3180 T HA 0.232 4.582 4.350 -0.001 0.000 0.292 3180 T C -0.081 174.588 174.700 -0.052 0.000 0.972 3180 T CA -0.555 61.556 62.100 0.019 0.000 0.967 3180 T CB -0.026 68.892 68.868 0.083 0.000 0.926 3180 T HN 0.238 nan 8.240 nan 0.000 0.459 3181 F N 4.003 124.035 119.950 0.137 0.000 2.418 3181 F HA 0.350 4.876 4.527 -0.001 0.000 0.341 3181 F C -1.608 174.258 175.800 0.110 0.000 1.120 3181 F CA -2.282 55.785 58.000 0.113 0.000 1.232 3181 F CB 0.109 39.169 39.000 0.100 0.000 1.175 3181 F HN 0.340 nan 8.300 nan 0.000 0.569 3182 P HA 0.122 nan 4.420 nan 0.000 0.268 3182 P C -0.789 176.651 177.300 0.233 0.000 1.205 3182 P CA -0.258 62.966 63.100 0.207 0.000 0.771 3182 P CB 0.432 32.235 31.700 0.172 0.000 0.858 3183 A N 2.812 125.766 122.820 0.224 0.000 2.448 3183 A HA 0.412 4.732 4.320 -0.001 0.000 0.239 3183 A C 0.280 178.007 177.584 0.238 0.000 1.080 3183 A CA -0.094 52.101 52.037 0.262 0.000 0.779 3183 A CB -0.194 18.993 19.000 0.311 0.000 1.026 3183 A HN 0.483 nan 8.150 nan 0.000 0.499 3184 V N -0.185 119.851 119.914 0.203 0.000 2.815 3184 V HA 0.736 4.856 4.120 -0.001 0.000 0.314 3184 V C -0.402 175.732 176.094 0.067 0.000 1.064 3184 V CA -1.071 61.307 62.300 0.129 0.000 0.952 3184 V CB 1.468 33.329 31.823 0.063 0.000 1.020 3184 V HN 0.914 nan 8.190 nan 0.000 0.439 3185 L N 3.579 124.777 121.223 -0.043 0.000 2.260 3185 L HA 0.499 4.838 4.340 -0.001 0.000 0.289 3185 L C 0.359 177.125 176.870 -0.173 0.000 1.057 3185 L CA 0.410 55.083 54.840 -0.279 0.000 0.811 3185 L CB 0.818 42.690 42.059 -0.311 0.000 1.184 3185 L HN 0.905 nan 8.230 nan 0.000 0.429 3186 Q N 2.016 121.705 119.800 -0.184 0.000 2.382 3186 Q HA 0.186 4.526 4.340 -0.001 0.000 0.229 3186 Q C 1.217 177.149 176.000 -0.114 0.000 1.006 3186 Q CA 0.318 56.053 55.803 -0.113 0.000 0.916 3186 Q CB 0.691 29.376 28.738 -0.088 0.000 1.235 3186 Q HN 0.816 nan 8.270 nan 0.000 0.512 3187 S N -0.635 115.019 115.700 -0.077 0.000 2.500 3187 S HA -0.156 4.314 4.470 -0.001 0.000 0.239 3187 S C 1.606 176.161 174.600 -0.075 0.000 0.989 3187 S CA 1.095 59.255 58.200 -0.068 0.000 0.951 3187 S CB -0.297 62.875 63.200 -0.047 0.000 0.759 3187 S HN 0.651 nan 8.310 nan 0.000 0.523 3188 S N 0.375 116.025 115.700 -0.084 0.000 2.496 3188 S HA 0.432 4.902 4.470 -0.001 0.000 0.224 3188 S C 1.695 176.222 174.600 -0.121 0.000 0.996 3188 S CA 0.446 58.594 58.200 -0.086 0.000 0.927 3188 S CB -0.533 62.627 63.200 -0.068 0.000 0.774 3188 S HN 1.364 nan 8.310 nan 0.000 0.524 3189 G N 0.577 109.282 108.800 -0.157 0.000 2.176 3189 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.232 3189 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.232 3189 G C -0.138 174.613 174.900 -0.249 0.000 0.986 3189 G CA 0.132 45.107 45.100 -0.208 0.000 0.643 3189 G HN 0.507 nan 8.290 nan 0.000 0.522 3190 L N -0.028 121.066 121.223 -0.215 0.000 2.334 3190 L HA 0.697 5.037 4.340 -0.001 0.000 0.272 3190 L C 0.461 177.141 176.870 -0.316 0.000 1.020 3190 L CA -1.514 53.222 54.840 -0.174 0.000 0.812 3190 L CB 1.015 43.029 42.059 -0.076 0.000 1.264 3190 L HN 0.081 nan 8.230 nan 0.000 0.439 3191 Y N 0.288 120.368 120.300 -0.366 0.000 2.354 3191 Y HA 0.454 5.003 4.550 -0.001 0.000 0.322 3191 Y C 0.540 176.155 175.900 -0.476 0.000 1.253 3191 Y CA 0.035 57.817 58.100 -0.530 0.000 1.272 3191 Y CB 1.791 39.709 38.460 -0.903 0.000 1.255 3191 Y HN 0.465 nan 8.280 nan 0.000 0.500 3192 S N 2.163 117.870 115.700 0.013 0.000 2.536 3192 S HA 0.793 5.263 4.470 -0.001 0.000 0.271 3192 S C -1.899 172.848 174.600 0.245 0.000 1.134 3192 S CA -0.654 57.645 58.200 0.165 0.000 0.897 3192 S CB 0.587 63.848 63.200 0.102 0.000 1.094 3192 S HN 0.589 nan 8.310 nan 0.000 0.473 3193 L N 0.906 122.306 121.223 0.295 0.000 2.568 3193 L HA 0.916 5.256 4.340 -0.001 0.000 0.257 3193 L C -0.796 176.217 176.870 0.238 0.000 1.024 3193 L CA -0.532 54.465 54.840 0.262 0.000 0.854 3193 L CB 1.449 43.685 42.059 0.295 0.000 1.460 3193 L HN 0.415 nan 8.230 nan 0.000 0.409 3194 S N 0.149 116.014 115.700 0.275 0.000 2.503 3194 S HA 0.781 5.251 4.470 -0.001 0.000 0.301 3194 S C -0.833 174.020 174.600 0.422 0.000 1.087 3194 S CA -0.572 57.809 58.200 0.302 0.000 1.042 3194 S CB 1.620 64.959 63.200 0.232 0.000 1.043 3194 S HN 0.805 nan 8.310 nan 0.000 0.489 3195 S N 2.189 118.111 115.700 0.370 0.000 2.498 3195 S HA 0.717 5.187 4.470 -0.001 0.000 0.317 3195 S C -0.564 174.329 174.600 0.488 0.000 1.090 3195 S CA -0.610 57.842 58.200 0.419 0.000 1.089 3195 S CB 0.287 63.729 63.200 0.403 0.000 0.997 3195 S HN 0.685 nan 8.310 nan 0.000 0.470 3196 V N 2.723 122.837 119.914 0.333 0.000 2.960 3196 V HA 1.007 5.127 4.120 -0.001 0.000 0.315 3196 V C -0.612 175.409 176.094 -0.122 0.000 1.087 3196 V CA -0.705 61.684 62.300 0.149 0.000 0.982 3196 V CB 1.546 33.494 31.823 0.210 0.000 1.039 3196 V HN 0.702 nan 8.190 nan 0.000 0.437 3197 V N 2.391 122.093 119.914 -0.353 0.000 2.932 3197 V HA 0.817 4.936 4.120 -0.001 0.000 0.307 3197 V C -0.226 175.650 176.094 -0.364 0.000 1.147 3197 V CA 0.525 62.542 62.300 -0.470 0.000 0.951 3197 V CB 2.646 33.934 31.823 -0.892 0.000 1.031 3197 V HN 1.509 nan 8.190 nan 0.000 0.426 3198 T N 3.549 117.949 114.554 -0.255 0.000 2.794 3198 T HA 0.822 5.172 4.350 -0.001 0.000 0.280 3198 T C -0.393 174.180 174.700 -0.213 0.000 0.987 3198 T CA -0.164 61.819 62.100 -0.196 0.000 0.993 3198 T CB 1.310 70.122 68.868 -0.093 0.000 0.939 3198 T HN 1.670 nan 8.240 nan 0.000 0.449 3199 V N -0.774 119.015 119.914 -0.209 0.000 3.130 3199 V HA 0.822 4.942 4.120 -0.001 0.000 0.310 3199 V C -3.200 172.853 176.094 -0.069 0.000 1.158 3199 V CA -3.393 58.816 62.300 -0.151 0.000 1.029 3199 V CB 1.480 33.163 31.823 -0.235 0.000 1.057 3199 V HN 0.639 nan 8.190 nan 0.000 0.436 3200 P HA 0.143 nan 4.420 nan 0.000 0.264 3200 P C 0.997 178.305 177.300 0.013 0.000 1.193 3200 P CA 0.687 63.789 63.100 0.003 0.000 0.763 3200 P CB 0.823 32.536 31.700 0.022 0.000 0.810 3201 S N 1.349 117.052 115.700 0.005 0.000 2.469 3201 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 3201 S C 1.496 176.113 174.600 0.028 0.000 0.998 3201 S CA 1.288 59.495 58.200 0.012 0.000 0.957 3201 S CB -0.991 62.212 63.200 0.005 0.000 0.764 3201 S HN 0.494 nan 8.310 nan 0.000 0.514 3202 S N 0.487 116.205 115.700 0.030 0.000 2.593 3202 S HA 0.193 4.662 4.470 -0.001 0.000 0.217 3202 S C 1.576 176.204 174.600 0.046 0.000 0.966 3202 S CA 0.382 58.602 58.200 0.032 0.000 0.914 3202 S CB -0.147 63.066 63.200 0.022 0.000 0.776 3202 S HN 0.479 nan 8.310 nan 0.000 0.523 3203 S N 1.021 116.763 115.700 0.070 0.000 2.470 3203 S HA 0.271 4.740 4.470 -0.001 0.000 0.225 3203 S C 0.585 175.258 174.600 0.123 0.000 1.006 3203 S CA -0.398 57.862 58.200 0.101 0.000 0.934 3203 S CB -0.622 62.679 63.200 0.169 0.000 0.778 3203 S HN 0.584 nan 8.310 nan 0.000 0.517 3204 L N 1.677 122.977 121.223 0.128 0.000 2.477 3204 L HA 0.418 4.758 4.340 -0.001 0.000 0.272 3204 L C 1.561 178.473 176.870 0.070 0.000 1.157 3204 L CA 0.385 55.301 54.840 0.127 0.000 0.889 3204 L CB 0.297 42.419 42.059 0.105 0.000 1.158 3204 L HN 0.424 nan 8.230 nan 0.000 0.473 3205 G N 2.015 110.847 108.800 0.054 0.000 2.278 3205 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.210 3205 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.210 3205 G C 0.668 175.573 174.900 0.008 0.000 1.000 3205 G CA 0.275 45.393 45.100 0.029 0.000 0.635 3205 G HN 0.671 nan 8.290 nan 0.000 0.495 3206 T N -2.831 111.722 114.554 -0.002 0.000 3.058 3206 T HA 0.559 4.909 4.350 -0.001 0.000 0.278 3206 T C 0.243 174.904 174.700 -0.065 0.000 0.974 3206 T CA 0.994 63.080 62.100 -0.023 0.000 0.893 3206 T CB 1.012 69.873 68.868 -0.011 0.000 1.138 3206 T HN 0.643 nan 8.240 nan 0.000 0.529 3207 Q N 2.807 122.542 119.800 -0.109 0.000 2.275 3207 Q HA 0.479 4.819 4.340 -0.001 0.000 0.266 3207 Q C -0.685 175.051 176.000 -0.440 0.000 1.002 3207 Q CA -0.351 55.284 55.803 -0.280 0.000 0.761 3207 Q CB 1.743 30.277 28.738 -0.340 0.000 1.255 3207 Q HN 0.357 nan 8.270 nan 0.000 0.446 3208 T N 1.537 115.886 114.554 -0.341 0.000 2.817 3208 T HA 0.550 4.899 4.350 -0.001 0.000 0.293 3208 T C -0.623 173.883 174.700 -0.323 0.000 0.964 3208 T CA -0.193 61.770 62.100 -0.227 0.000 1.085 3208 T CB 0.281 69.102 68.868 -0.078 0.000 0.921 3208 T HN 0.418 nan 8.240 nan 0.000 0.502 3209 Y N 2.733 123.107 120.300 0.123 0.000 2.331 3209 Y HA 0.614 5.164 4.550 -0.001 0.000 0.338 3209 Y C 0.228 176.290 175.900 0.270 0.000 0.992 3209 Y CA -1.433 56.799 58.100 0.221 0.000 1.121 3209 Y CB 1.251 39.843 38.460 0.221 0.000 1.184 3209 Y HN 0.586 nan 8.280 nan 0.000 0.469 3210 I N 3.980 124.778 120.570 0.379 0.000 2.466 3210 I HA 0.334 4.504 4.170 -0.001 0.000 0.289 3210 I C -0.572 175.501 176.117 -0.074 0.000 1.026 3210 I CA -0.961 60.426 61.300 0.146 0.000 1.078 3210 I CB 1.297 39.329 38.000 0.052 0.000 1.249 3210 I HN 0.665 nan 8.210 nan 0.000 0.429 3211 c N 3.153 121.470 118.600 -0.472 0.000 2.435 3211 c HA 0.547 5.116 4.570 -0.001 0.000 0.375 3211 c C -0.053 173.733 174.090 -0.507 0.000 1.281 3211 c CA -0.766 54.952 56.329 -1.019 0.000 1.963 3211 c CB -0.736 40.913 42.510 -1.435 0.000 2.490 3211 c HN 0.795 nan 8.230 nan 0.000 0.557 3212 N N 2.057 120.493 118.700 -0.441 0.000 2.425 3212 N HA 0.581 5.320 4.740 -0.001 0.000 0.268 3212 N C -1.070 174.295 175.510 -0.243 0.000 0.991 3212 N CA -0.494 52.404 53.050 -0.254 0.000 0.931 3212 N CB 1.725 40.113 38.487 -0.164 0.000 1.130 3212 N HN 0.642 nan 8.380 nan 0.000 0.493 3213 V N 2.058 121.855 119.914 -0.196 0.000 2.409 3213 V HA 0.380 4.500 4.120 -0.001 0.000 0.291 3213 V C -0.469 175.548 176.094 -0.129 0.000 1.020 3213 V CA -0.813 61.382 62.300 -0.176 0.000 0.848 3213 V CB 1.234 32.944 31.823 -0.189 0.000 0.990 3213 V HN 0.698 nan 8.190 nan 0.000 0.430 3214 N N 2.228 120.861 118.700 -0.113 0.000 2.407 3214 N HA 0.342 5.082 4.740 -0.001 0.000 0.277 3214 N C -0.833 174.647 175.510 -0.050 0.000 0.995 3214 N CA -0.503 52.501 53.050 -0.077 0.000 0.903 3214 N CB 0.940 39.383 38.487 -0.073 0.000 1.218 3214 N HN 0.823 nan 8.380 nan 0.000 0.487 3215 H N 3.857 122.837 119.070 -0.149 0.000 2.786 3215 H HA 0.165 4.720 4.556 -0.001 0.000 0.284 3215 H C 0.432 175.704 175.328 -0.094 0.000 1.104 3215 H CA -0.298 55.657 56.048 -0.155 0.000 1.339 3215 H CB 0.967 30.623 29.762 -0.177 0.000 1.427 3215 H HN 0.660 nan 8.280 nan 0.000 0.497 3216 K N 4.213 124.433 120.400 -0.300 0.000 2.097 3216 K HA -0.038 4.282 4.320 -0.001 0.000 0.206 3216 K C -1.062 175.350 176.600 -0.314 0.000 1.049 3216 K CA 0.891 57.031 56.287 -0.244 0.000 0.933 3216 K CB -0.345 32.053 32.500 -0.171 0.000 0.717 3216 K HN 0.417 nan 8.250 nan 0.000 0.442 3217 P HA -0.120 nan 4.420 nan 0.000 0.216 3217 P C 0.944 178.111 177.300 -0.222 0.000 1.150 3217 P CA 1.531 64.406 63.100 -0.375 0.000 0.837 3217 P CB 0.052 31.477 31.700 -0.458 0.000 0.786 3218 S N -2.618 112.944 115.700 -0.230 0.000 2.557 3218 S HA 0.169 4.639 4.470 -0.001 0.000 0.223 3218 S C 0.804 175.410 174.600 0.010 0.000 0.969 3218 S CA -0.038 58.179 58.200 0.028 0.000 0.927 3218 S CB -1.181 62.171 63.200 0.253 0.000 0.806 3218 S HN 0.005 nan 8.310 nan 0.000 0.489 3219 N N 1.014 119.681 118.700 -0.056 0.000 2.721 3219 N HA -0.177 4.563 4.740 -0.001 0.000 0.249 3219 N C -0.498 175.006 175.510 -0.010 0.000 1.072 3219 N CA 1.219 54.246 53.050 -0.038 0.000 0.710 3219 N CB -1.869 36.602 38.487 -0.026 0.000 0.993 3219 N HN 0.613 nan 8.380 nan 0.000 0.547 3220 T N 0.098 114.661 114.554 0.015 0.000 2.829 3220 T HA 0.511 4.861 4.350 -0.001 0.000 0.282 3220 T C -0.845 173.851 174.700 -0.007 0.000 0.990 3220 T CA -0.476 61.638 62.100 0.022 0.000 1.028 3220 T CB 0.806 69.712 68.868 0.064 0.000 0.951 3220 T HN 0.145 nan 8.240 nan 0.000 0.460 3221 K N 4.422 124.806 120.400 -0.027 0.000 2.613 3221 K HA 0.528 4.848 4.320 -0.001 0.000 0.248 3221 K C -1.634 174.931 176.600 -0.058 0.000 0.959 3221 K CA -0.521 55.738 56.287 -0.047 0.000 0.855 3221 K CB 1.486 33.960 32.500 -0.043 0.000 1.143 3221 K HN 0.490 nan 8.250 nan 0.000 0.437 3222 V N 2.963 122.829 119.914 -0.081 0.000 2.680 3222 V HA 0.491 4.611 4.120 -0.001 0.000 0.309 3222 V C -0.738 175.290 176.094 -0.111 0.000 1.052 3222 V CA -0.870 61.374 62.300 -0.093 0.000 0.908 3222 V CB 2.165 33.921 31.823 -0.112 0.000 1.001 3222 V HN 0.575 nan 8.190 nan 0.000 0.431 3223 D N 3.206 123.548 120.400 -0.096 0.000 2.469 3223 D HA 0.362 5.002 4.640 -0.001 0.000 0.251 3223 D C -0.658 175.591 176.300 -0.085 0.000 1.173 3223 D CA -0.566 53.373 54.000 -0.103 0.000 0.882 3223 D CB 2.295 43.051 40.800 -0.073 0.000 1.129 3223 D HN 0.358 nan 8.370 nan 0.000 0.549 3224 K N 1.741 122.077 120.400 -0.106 0.000 2.265 3224 K HA 0.223 4.542 4.320 -0.001 0.000 0.267 3224 K C -0.412 176.181 176.600 -0.010 0.000 0.994 3224 K CA -0.699 55.553 56.287 -0.058 0.000 0.860 3224 K CB 1.162 33.621 32.500 -0.068 0.000 1.099 3224 K HN 0.052 nan 8.250 nan 0.000 0.448 3225 K N 3.568 123.986 120.400 0.030 0.000 2.349 3225 K HA 0.200 4.520 4.320 -0.001 0.000 0.288 3225 K C -0.993 175.680 176.600 0.120 0.000 1.058 3225 K CA -0.475 55.860 56.287 0.080 0.000 0.953 3225 K CB 0.548 33.085 32.500 0.062 0.000 0.997 3225 K HN 0.369 nan 8.250 nan 0.000 0.477 3226 V N 4.767 124.798 119.914 0.196 0.000 2.398 3226 V HA 0.332 4.452 4.120 -0.001 0.000 0.286 3226 V C -0.299 175.916 176.094 0.201 0.000 1.026 3226 V CA -0.548 61.880 62.300 0.215 0.000 0.868 3226 V CB 1.236 33.243 31.823 0.307 0.000 0.982 3226 V HN 0.859 nan 8.190 nan 0.000 0.443 3227 E N 4.361 124.649 120.200 0.148 0.000 2.393 3227 E HA 0.511 4.861 4.350 -0.001 0.000 0.273 3227 E C -2.488 174.171 176.600 0.098 0.000 0.918 3227 E CA -1.696 54.779 56.400 0.125 0.000 0.773 3227 E CB 2.661 32.419 29.700 0.096 0.000 1.275 3227 E HN 0.459 nan 8.360 nan 0.000 0.451 3228 P HA -0.059 nan 4.420 nan 0.000 0.310 3228 P C -0.497 176.835 177.300 0.054 0.000 1.309 3228 P CA -0.216 62.922 63.100 0.064 0.000 0.753 3228 P CB 0.249 31.984 31.700 0.058 0.000 1.491 3229 K N 0.000 120.425 120.400 0.042 0.000 2.780 3229 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 3229 K CA 0.000 56.309 56.287 0.036 0.000 0.838 3229 K CB 0.000 32.520 32.500 0.033 0.000 1.064 3229 K HN 0.000 nan 8.250 nan 0.000 0.543