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 2ny5_1_H 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 KVDKKVEP 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 0.000 176.485 176.600 -0.191 0.000 1.382 3001 E CA 0.000 56.368 56.400 -0.054 0.000 0.976 3001 E CB 0.000 29.710 29.700 0.017 0.000 0.812 3002 V N 2.205 121.836 119.914 -0.473 0.000 2.785 3002 V HA 0.449 4.569 4.120 -0.001 0.000 0.300 3002 V C -0.141 175.778 176.094 -0.292 0.000 1.062 3002 V CA -0.089 61.962 62.300 -0.415 0.000 1.029 3002 V CB 1.725 33.184 31.823 -0.607 0.000 1.024 3002 V HN 0.633 nan 8.190 nan 0.000 0.477 3003 Q N 4.956 124.669 119.800 -0.145 0.000 2.331 3003 Q HA 0.525 4.865 4.340 -0.001 0.000 0.267 3003 Q C -1.783 174.193 176.000 -0.041 0.000 1.006 3003 Q CA -0.686 55.083 55.803 -0.058 0.000 0.818 3003 Q CB 1.683 30.403 28.738 -0.029 0.000 1.276 3003 Q HN 0.803 nan 8.270 nan 0.000 0.450 3004 L N 4.012 125.238 121.223 0.005 0.000 2.296 3004 L HA 0.576 4.916 4.340 -0.001 0.000 0.286 3004 L C -0.877 175.998 176.870 0.009 0.000 1.023 3004 L CA -0.973 53.865 54.840 -0.003 0.000 0.812 3004 L CB 1.744 43.817 42.059 0.022 0.000 1.223 3004 L HN 0.403 nan 8.230 nan 0.000 0.421 3005 V N 3.047 122.947 119.914 -0.022 0.000 2.443 3005 V HA 0.308 4.428 4.120 -0.001 0.000 0.293 3005 V C -0.115 175.972 176.094 -0.012 0.000 1.021 3005 V CA -0.754 61.543 62.300 -0.005 0.000 0.848 3005 V CB 1.734 33.549 31.823 -0.014 0.000 0.998 3005 V HN 0.728 nan 8.190 nan 0.000 0.424 3006 E N 2.101 122.314 120.200 0.021 0.000 2.283 3006 E HA 0.512 4.862 4.350 -0.001 0.000 0.267 3006 E C 0.143 176.763 176.600 0.034 0.000 1.045 3006 E CA -0.513 55.913 56.400 0.045 0.000 0.884 3006 E CB 1.447 31.205 29.700 0.097 0.000 1.106 3006 E HN 0.753 nan 8.360 nan 0.000 0.408 3007 S N 0.233 115.957 115.700 0.041 0.000 2.617 3007 S HA 0.300 4.770 4.470 -0.001 0.000 0.259 3007 S C 0.702 175.311 174.600 0.015 0.000 1.301 3007 S CA -0.650 57.563 58.200 0.020 0.000 0.984 3007 S CB 0.627 63.839 63.200 0.020 0.000 0.954 3007 S HN 0.614 nan 8.310 nan 0.000 0.572 3008 G N -0.477 108.322 108.800 -0.001 0.000 2.651 3008 G HA2 0.495 4.455 3.960 -0.001 0.000 0.260 3008 G HA3 0.495 4.455 3.960 -0.001 0.000 0.260 3008 G C 0.213 175.102 174.900 -0.020 0.000 1.216 3008 G CA -0.478 44.615 45.100 -0.012 0.000 0.913 3008 G HN 1.176 nan 8.290 nan 0.000 0.535 3009 A N -0.137 122.665 122.820 -0.031 0.000 2.520 3009 A HA 0.461 4.780 4.320 -0.001 0.000 0.235 3009 A C 0.405 177.962 177.584 -0.045 0.000 1.065 3009 A CA 0.229 52.242 52.037 -0.040 0.000 0.764 3009 A CB 0.213 19.179 19.000 -0.056 0.000 1.002 3009 A HN 0.583 nan 8.150 nan 0.000 0.502 3010 E N 0.204 120.375 120.200 -0.048 0.000 2.277 3010 E HA 0.583 4.933 4.350 -0.001 0.000 0.266 3010 E C -1.430 175.150 176.600 -0.033 0.000 0.901 3010 E CA -0.677 55.695 56.400 -0.047 0.000 0.782 3010 E CB 2.119 31.777 29.700 -0.070 0.000 1.228 3010 E HN 0.323 nan 8.360 nan 0.000 0.424 3011 V N 2.438 122.346 119.914 -0.010 0.000 2.525 3011 V HA 0.402 4.522 4.120 -0.001 0.000 0.299 3011 V C -0.383 175.748 176.094 0.063 0.000 1.034 3011 V CA -0.871 61.451 62.300 0.036 0.000 0.863 3011 V CB 1.758 33.610 31.823 0.048 0.000 0.999 3011 V HN 0.442 nan 8.190 nan 0.000 0.423 3012 K N 2.971 123.420 120.400 0.081 0.000 2.435 3012 K HA 0.616 4.935 4.320 -0.001 0.000 0.251 3012 K C -0.936 175.711 176.600 0.078 0.000 0.954 3012 K CA -1.010 55.310 56.287 0.055 0.000 0.820 3012 K CB 2.678 35.184 32.500 0.010 0.000 1.292 3012 K HN 0.385 nan 8.250 nan 0.000 0.436 3013 K N 1.743 122.172 120.400 0.047 0.000 2.185 3013 K HA 0.342 4.662 4.320 -0.001 0.000 0.271 3013 K C -2.389 174.223 176.600 0.021 0.000 1.013 3013 K CA -1.992 54.314 56.287 0.033 0.000 0.943 3013 K CB 0.327 32.835 32.500 0.014 0.000 0.998 3013 K HN 0.264 nan 8.250 nan 0.000 0.468 3014 P HA 0.042 nan 4.420 nan 0.000 0.268 3014 P C 0.645 177.946 177.300 0.001 0.000 1.205 3014 P CA 0.533 63.641 63.100 0.013 0.000 0.771 3014 P CB 0.535 32.242 31.700 0.012 0.000 0.858 3015 G N 1.071 109.869 108.800 -0.003 0.000 2.232 3015 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.226 3015 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.226 3015 G C 0.615 175.504 174.900 -0.018 0.000 0.996 3015 G CA 0.073 45.167 45.100 -0.011 0.000 0.626 3015 G HN 0.568 nan 8.290 nan 0.000 0.509 3016 S N 0.035 115.724 115.700 -0.017 0.000 2.633 3016 S HA 0.683 5.153 4.470 -0.001 0.000 0.257 3016 S C 0.678 175.252 174.600 -0.043 0.000 1.265 3016 S CA 0.478 58.662 58.200 -0.027 0.000 0.980 3016 S CB 1.260 64.448 63.200 -0.020 0.000 1.017 3016 S HN 1.643 nan 8.310 nan 0.000 0.577 3017 S N -0.774 114.893 115.700 -0.056 0.000 2.599 3017 S HA 0.796 5.266 4.470 -0.001 0.000 0.294 3017 S C -0.980 173.563 174.600 -0.095 0.000 1.094 3017 S CA -0.744 57.408 58.200 -0.079 0.000 0.931 3017 S CB 1.595 64.746 63.200 -0.081 0.000 1.093 3017 S HN 0.550 nan 8.310 nan 0.000 0.488 3018 V N 0.711 120.545 119.914 -0.132 0.000 2.876 3018 V HA 0.744 4.864 4.120 -0.001 0.000 0.312 3018 V C -1.442 174.544 176.094 -0.179 0.000 1.085 3018 V CA -0.738 61.468 62.300 -0.157 0.000 0.945 3018 V CB 2.139 33.837 31.823 -0.209 0.000 1.017 3018 V HN 1.062 nan 8.190 nan 0.000 0.428 3019 K N 4.443 124.753 120.400 -0.150 0.000 2.616 3019 K HA 0.639 4.959 4.320 -0.001 0.000 0.241 3019 K C -1.686 174.856 176.600 -0.095 0.000 0.961 3019 K CA -0.394 55.815 56.287 -0.131 0.000 0.942 3019 K CB 1.824 34.273 32.500 -0.086 0.000 1.153 3019 K HN 0.541 nan 8.250 nan 0.000 0.452 3020 V N 2.677 122.485 119.914 -0.176 0.000 2.617 3020 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 3020 V C 0.066 176.161 176.094 0.002 0.000 1.048 3020 V CA -0.383 61.845 62.300 -0.120 0.000 0.964 3020 V CB 1.651 33.327 31.823 -0.247 0.000 1.004 3020 V HN 0.910 nan 8.190 nan 0.000 0.466 3021 S N 2.907 118.662 115.700 0.092 0.000 2.671 3021 S HA 0.720 5.189 4.470 -0.001 0.000 0.299 3021 S C -0.895 173.753 174.600 0.080 0.000 1.116 3021 S CA -0.735 57.477 58.200 0.020 0.000 0.912 3021 S CB 1.953 65.057 63.200 -0.160 0.000 1.130 3021 S HN 0.955 nan 8.310 nan 0.000 0.501 3022 c N 1.908 120.464 118.600 -0.074 0.000 2.727 3022 c HA 0.696 5.265 4.570 -0.001 0.000 0.369 3022 c C -0.981 172.975 174.090 -0.223 0.000 1.067 3022 c CA -0.500 55.769 56.329 -0.100 0.000 1.273 3022 c CB 0.230 42.657 42.510 -0.138 0.000 1.778 3022 c HN 1.106 nan 8.230 nan 0.000 0.467 3023 K N 4.292 124.586 120.400 -0.177 0.000 2.248 3023 K HA 0.732 5.051 4.320 -0.001 0.000 0.281 3023 K C -0.139 176.364 176.600 -0.163 0.000 1.054 3023 K CA 0.109 56.278 56.287 -0.196 0.000 0.903 3023 K CB 1.071 33.484 32.500 -0.145 0.000 1.077 3023 K HN 0.841 nan 8.250 nan 0.000 0.474 3024 A N 3.677 126.389 122.820 -0.180 0.000 2.276 3024 A HA 0.597 4.916 4.320 -0.001 0.000 0.316 3024 A C -0.844 176.698 177.584 -0.069 0.000 1.229 3024 A CA -0.472 51.519 52.037 -0.077 0.000 0.851 3024 A CB 0.425 19.474 19.000 0.081 0.000 1.165 3024 A HN 0.847 nan 8.150 nan 0.000 0.513 3025 S N 0.908 116.566 115.700 -0.070 0.000 2.588 3025 S HA 0.849 5.319 4.470 -0.001 0.000 0.275 3025 S C 0.435 174.995 174.600 -0.067 0.000 1.130 3025 S CA -0.030 58.134 58.200 -0.061 0.000 0.855 3025 S CB 1.585 64.749 63.200 -0.061 0.000 1.116 3025 S HN 2.435 nan 8.310 nan 0.000 0.472 3026 G N 0.373 109.149 108.800 -0.040 0.000 2.316 3026 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.203 3026 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.203 3026 G C -0.431 174.465 174.900 -0.007 0.000 0.999 3026 G CA 0.308 45.387 45.100 -0.035 0.000 0.649 3026 G HN 0.938 nan 8.290 nan 0.000 0.489 3027 D N -0.803 119.604 120.400 0.011 0.000 2.626 3027 D HA 0.576 5.215 4.640 -0.001 0.000 0.278 3027 D C -0.341 176.068 176.300 0.182 0.000 1.211 3027 D CA 0.107 54.169 54.000 0.104 0.000 0.903 3027 D CB 1.051 41.943 40.800 0.153 0.000 1.408 3027 D HN -0.034 nan 8.370 nan 0.000 0.454 3028 T N 1.974 116.697 114.554 0.281 0.000 2.751 3028 T HA 0.048 4.398 4.350 -0.001 0.000 0.290 3028 T C 1.105 176.041 174.700 0.394 0.000 0.919 3028 T CA 0.017 62.293 62.100 0.292 0.000 1.136 3028 T CB -0.255 68.760 68.868 0.246 0.000 0.875 3028 T HN 0.253 nan 8.240 nan 0.000 0.532 3029 F N 4.861 124.924 119.950 0.190 0.000 2.126 3029 F HA -0.129 4.398 4.527 -0.001 0.000 0.299 3029 F C 1.904 177.886 175.800 0.302 0.000 1.096 3029 F CA 1.425 59.562 58.000 0.228 0.000 1.255 3029 F CB -0.234 38.849 39.000 0.137 0.000 0.997 3029 F HN 0.713 nan 8.300 nan 0.000 0.479 3030 I N -1.543 119.153 120.570 0.209 0.000 3.334 3030 I HA -0.016 4.154 4.170 -0.001 0.000 0.282 3030 I C 1.421 177.565 176.117 0.044 0.000 1.313 3030 I CA 0.745 62.092 61.300 0.079 0.000 1.396 3030 I CB -0.530 37.549 38.000 0.133 0.000 1.054 3030 I HN 0.104 nan 8.210 nan 0.000 0.495 3031 R N -0.245 120.293 120.500 0.063 0.000 2.334 3031 R HA 0.221 4.561 4.340 -0.001 0.000 0.216 3031 R C -0.643 175.407 176.300 -0.416 0.000 0.905 3031 R CA 0.063 56.062 56.100 -0.168 0.000 1.064 3031 R CB 0.153 30.354 30.300 -0.166 0.000 1.046 3031 R HN 0.312 nan 8.270 nan 0.000 0.508 3032 Y N 0.231 120.335 120.300 -0.326 0.000 2.409 3032 Y HA 0.216 4.766 4.550 -0.001 0.000 0.339 3032 Y C 0.529 176.054 175.900 -0.625 0.000 1.033 3032 Y CA -1.059 56.718 58.100 -0.539 0.000 1.094 3032 Y CB 1.814 39.856 38.460 -0.697 0.000 1.210 3032 Y HN -0.124 nan 8.280 nan 0.000 0.456 3033 S N 2.058 117.467 115.700 -0.486 0.000 2.608 3033 S HA 0.788 5.257 4.470 -0.001 0.000 0.291 3033 S C -1.162 173.077 174.600 -0.601 0.000 1.146 3033 S CA -0.556 57.440 58.200 -0.341 0.000 1.043 3033 S CB 0.699 63.825 63.200 -0.124 0.000 1.037 3033 S HN 0.390 nan 8.310 nan 0.000 0.520 3034 F N 0.225 120.140 119.950 -0.058 0.000 2.546 3034 F HA 0.643 5.169 4.527 -0.001 0.000 0.320 3034 F C 0.562 176.305 175.800 -0.096 0.000 1.076 3034 F CA -0.528 57.407 58.000 -0.109 0.000 0.928 3034 F CB 2.805 41.735 39.000 -0.116 0.000 1.189 3034 F HN 0.583 nan 8.300 nan 0.000 0.465 3035 T N 0.669 115.208 114.554 -0.024 0.000 2.909 3035 T HA 0.368 4.718 4.350 -0.001 0.000 0.299 3035 T C -1.761 172.804 174.700 -0.225 0.000 1.073 3035 T CA -0.735 61.322 62.100 -0.070 0.000 0.999 3035 T CB 1.162 70.006 68.868 -0.041 0.000 1.098 3035 T HN 0.411 nan 8.240 nan 0.000 0.477 3036 W N 1.557 122.795 121.300 -0.104 0.000 2.532 3036 W HA 0.686 5.346 4.660 -0.000 0.000 0.321 3036 W C -0.969 175.529 176.519 -0.035 0.000 1.037 3036 W CA -0.557 56.778 57.345 -0.017 0.000 1.220 3036 W CB 1.485 30.966 29.460 0.035 0.000 1.361 3036 W HN 0.321 nan 8.180 nan 0.000 0.468 3037 V N 4.647 124.757 119.914 0.326 0.000 2.638 3037 V HA 0.565 4.685 4.120 -0.001 0.000 0.306 3037 V C -0.115 176.205 176.094 0.376 0.000 1.052 3037 V CA -1.238 61.256 62.300 0.323 0.000 0.885 3037 V CB 1.620 33.676 31.823 0.387 0.000 0.999 3037 V HN 0.601 nan 8.190 nan 0.000 0.424 3038 R N 3.449 124.059 120.500 0.183 0.000 2.856 3038 R HA 0.868 5.208 4.340 -0.001 0.000 0.258 3038 R C -0.911 175.428 176.300 0.064 0.000 1.066 3038 R CA -0.913 55.150 56.100 -0.061 0.000 1.045 3038 R CB 2.109 32.020 30.300 -0.648 0.000 1.178 3038 R HN 0.630 nan 8.270 nan 0.000 0.499 3039 Q N 1.078 120.885 119.800 0.013 0.000 2.280 3039 Q HA 0.469 4.808 4.340 -0.001 0.000 0.259 3039 Q C -1.785 174.243 176.000 0.046 0.000 0.964 3039 Q CA -0.583 55.278 55.803 0.097 0.000 0.844 3039 Q CB 2.305 31.184 28.738 0.235 0.000 1.334 3039 Q HN 0.861 nan 8.270 nan 0.000 0.423 3040 A N 4.542 127.392 122.820 0.050 0.000 2.302 3040 A HA 0.675 4.994 4.320 -0.001 0.000 0.285 3040 A C -2.387 175.245 177.584 0.079 0.000 1.105 3040 A CA -1.458 50.616 52.037 0.063 0.000 0.816 3040 A CB 0.103 19.143 19.000 0.066 0.000 1.067 3040 A HN 0.589 nan 8.150 nan 0.000 0.489 3041 P HA 0.165 nan 4.420 nan 0.000 0.258 3041 P C 0.951 178.302 177.300 0.085 0.000 1.172 3041 P CA 2.181 65.337 63.100 0.094 0.000 0.762 3041 P CB 0.269 32.038 31.700 0.115 0.000 0.764 3042 G N 1.428 110.275 108.800 0.078 0.000 2.162 3042 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.260 3042 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.260 3042 G C 0.191 175.126 174.900 0.059 0.000 0.976 3042 G CA -0.159 44.981 45.100 0.068 0.000 0.655 3042 G HN 0.504 nan 8.290 nan 0.000 0.533 3043 Q N -0.472 119.366 119.800 0.063 0.000 2.712 3043 Q HA 0.713 5.053 4.340 -0.001 0.000 0.267 3043 Q C 0.924 176.960 176.000 0.060 0.000 1.062 3043 Q CA 0.004 55.841 55.803 0.057 0.000 0.888 3043 Q CB 0.881 29.653 28.738 0.058 0.000 1.374 3043 Q HN 0.457 nan 8.270 nan 0.000 0.498 3044 G N -0.352 108.482 108.800 0.057 0.000 2.531 3044 G HA2 0.572 4.531 3.960 -0.001 0.000 0.281 3044 G HA3 0.572 4.531 3.960 -0.001 0.000 0.281 3044 G C -0.576 174.375 174.900 0.085 0.000 1.382 3044 G CA -0.638 44.498 45.100 0.060 0.000 1.045 3044 G HN 0.312 nan 8.290 nan 0.000 0.533 3045 L N -0.167 121.114 121.223 0.096 0.000 2.350 3045 L HA 0.468 4.808 4.340 -0.001 0.000 0.275 3045 L C 0.210 177.182 176.870 0.169 0.000 1.099 3045 L CA -0.275 54.653 54.840 0.147 0.000 0.808 3045 L CB 1.438 43.592 42.059 0.159 0.000 1.149 3045 L HN 0.527 nan 8.230 nan 0.000 0.442 3046 E N 2.063 122.386 120.200 0.205 0.000 2.244 3046 E HA 0.117 4.466 4.350 -0.001 0.000 0.260 3046 E C -1.581 175.210 176.600 0.318 0.000 0.884 3046 E CA -0.774 55.766 56.400 0.233 0.000 0.777 3046 E CB 1.159 30.965 29.700 0.176 0.000 1.197 3046 E HN 0.498 nan 8.360 nan 0.000 0.416 3047 W N 6.800 128.205 121.300 0.176 0.000 2.381 3047 W HA 0.060 4.720 4.660 -0.001 0.000 0.321 3047 W C 0.394 177.055 176.519 0.237 0.000 1.407 3047 W CA 0.357 57.818 57.345 0.194 0.000 1.274 3047 W CB 0.549 30.102 29.460 0.155 0.000 1.310 3047 W HN 0.720 nan 8.180 nan 0.000 0.551 3048 M N 4.497 123.986 119.600 -0.184 0.000 2.556 3048 M HA 0.332 4.811 4.480 -0.001 0.000 0.264 3048 M C 1.075 177.087 176.300 -0.480 0.000 1.163 3048 M CA 1.067 56.284 55.300 -0.138 0.000 1.186 3048 M CB 0.096 32.719 32.600 0.039 0.000 1.321 3048 M HN 0.516 nan 8.290 nan 0.000 0.485 3049 G N 0.349 108.520 108.800 -1.048 0.000 2.316 3049 G HA2 0.465 4.425 3.960 -0.001 0.000 0.296 3049 G HA3 0.465 4.425 3.960 -0.001 0.000 0.296 3049 G C -1.957 172.594 174.900 -0.581 0.000 1.399 3049 G CA -0.889 43.621 45.100 -0.982 0.000 0.833 3049 G HN 0.164 nan 8.290 nan 0.000 0.565 3050 R N -0.338 120.042 120.500 -0.200 0.000 2.548 3050 R HA 0.621 4.961 4.340 -0.001 0.000 0.280 3050 R C -1.668 174.659 176.300 0.046 0.000 1.061 3050 R CA -0.817 55.323 56.100 0.066 0.000 0.915 3050 R CB 1.844 32.348 30.300 0.340 0.000 1.210 3050 R HN 0.696 nan 8.270 nan 0.000 0.442 3051 I N 5.642 126.265 120.570 0.090 0.000 2.377 3051 I HA 0.367 4.536 4.170 -0.001 0.000 0.293 3051 I C -0.461 175.698 176.117 0.071 0.000 0.987 3051 I CA -0.963 60.370 61.300 0.054 0.000 1.185 3051 I CB 1.249 39.319 38.000 0.117 0.000 1.341 3051 I HN 0.684 nan 8.210 nan 0.000 0.455 3052 I N 7.922 128.503 120.570 0.018 0.000 2.293 3052 I HA 0.036 4.205 4.170 -0.001 0.000 0.299 3052 I C 1.380 177.495 176.117 -0.004 0.000 1.153 3052 I CA 0.022 61.330 61.300 0.014 0.000 1.302 3052 I CB 0.445 38.394 38.000 -0.084 0.000 1.460 3052 I HN 0.697 nan 8.210 nan 0.000 0.552 3053 T N 4.661 119.239 114.554 0.040 0.000 2.721 3053 T HA -0.248 4.102 4.350 -0.001 0.000 0.268 3053 T C 1.814 176.528 174.700 0.023 0.000 1.038 3053 T CA 1.617 63.737 62.100 0.032 0.000 1.145 3053 T CB -0.052 68.776 68.868 -0.066 0.000 0.858 3053 T HN 0.624 nan 8.240 nan 0.000 0.459 3054 I N -0.338 120.229 120.570 -0.005 0.000 2.617 3054 I HA -0.010 4.159 4.170 -0.001 0.000 0.256 3054 I C 1.337 177.429 176.117 -0.043 0.000 1.167 3054 I CA 0.919 62.215 61.300 -0.008 0.000 1.469 3054 I CB 0.147 38.144 38.000 -0.004 0.000 1.098 3054 I HN 0.116 nan 8.210 nan 0.000 0.436 3055 L N 0.026 121.193 121.223 -0.093 0.000 2.513 3055 L HA 0.127 4.466 4.340 -0.001 0.000 0.222 3055 L C 0.718 177.560 176.870 -0.048 0.000 1.096 3055 L CA 0.701 55.488 54.840 -0.088 0.000 0.857 3055 L CB -0.405 41.568 42.059 -0.143 0.000 1.026 3055 L HN 0.193 nan 8.230 nan 0.000 0.469 3056 D N -0.554 119.830 120.400 -0.026 0.000 2.907 3056 D HA -0.161 4.479 4.640 -0.001 0.000 0.226 3056 D C -0.554 175.724 176.300 -0.037 0.000 1.141 3056 D CA 0.370 54.370 54.000 0.000 0.000 0.779 3056 D CB -0.870 39.943 40.800 0.021 0.000 1.095 3056 D HN -0.020 nan 8.370 nan 0.000 0.430 3057 V N 0.154 120.015 119.914 -0.088 0.000 2.459 3057 V HA 0.872 4.992 4.120 -0.001 0.000 0.295 3057 V C 0.583 176.496 176.094 -0.302 0.000 1.029 3057 V CA -0.066 62.126 62.300 -0.179 0.000 0.874 3057 V CB 1.702 33.417 31.823 -0.180 0.000 0.985 3057 V HN 0.358 nan 8.190 nan 0.000 0.438 3058 A N 3.927 126.492 122.820 -0.424 0.000 2.380 3058 A HA 0.912 5.232 4.320 -0.001 0.000 0.315 3058 A C -1.088 175.912 177.584 -0.972 0.000 1.101 3058 A CA -0.544 51.154 52.037 -0.566 0.000 0.771 3058 A CB 1.109 19.886 19.000 -0.371 0.000 1.287 3058 A HN 0.986 nan 8.150 nan 0.000 0.436 3059 H N -0.826 117.927 119.070 -0.528 0.000 2.717 3059 H HA 0.624 5.180 4.556 -0.001 0.000 0.366 3059 H C -1.630 173.396 175.328 -0.503 0.000 1.132 3059 H CA -0.214 55.585 56.048 -0.415 0.000 1.180 3059 H CB 1.655 31.413 29.762 -0.007 0.000 1.678 3059 H HN 0.657 nan 8.280 nan 0.000 0.537 3060 Y N -0.191 120.265 120.300 0.259 0.000 2.602 3060 Y HA 0.608 5.157 4.550 -0.001 0.000 0.342 3060 Y C 0.079 176.152 175.900 0.288 0.000 1.029 3060 Y CA -1.601 56.574 58.100 0.125 0.000 1.080 3060 Y CB 1.421 39.904 38.460 0.038 0.000 1.284 3060 Y HN 0.725 nan 8.280 nan 0.000 0.485 3061 A N 2.045 125.125 122.820 0.434 0.000 2.477 3061 A HA 0.266 4.586 4.320 -0.001 0.000 0.246 3061 A C -1.885 175.893 177.584 0.323 0.000 1.078 3061 A CA -1.146 51.181 52.037 0.484 0.000 0.770 3061 A CB -0.081 19.245 19.000 0.544 0.000 1.011 3061 A HN 0.644 nan 8.150 nan 0.000 0.494 3062 P HA -0.221 nan 4.420 nan 0.000 0.216 3062 P C 0.955 178.369 177.300 0.191 0.000 1.150 3062 P CA 2.194 65.424 63.100 0.217 0.000 0.843 3062 P CB -0.134 31.682 31.700 0.194 0.000 0.787 3063 H N -2.423 116.720 119.070 0.122 0.000 2.548 3063 H HA 0.157 4.712 4.556 -0.001 0.000 0.268 3063 H C 1.615 176.988 175.328 0.076 0.000 0.975 3063 H CA 0.525 56.628 56.048 0.091 0.000 1.195 3063 H CB -0.834 28.983 29.762 0.092 0.000 1.397 3063 H HN 0.104 nan 8.280 nan 0.000 0.572 3064 L N -0.415 120.539 121.223 -0.449 0.000 2.425 3064 L HA 0.077 4.417 4.340 -0.001 0.000 0.215 3064 L C 0.734 177.494 176.870 -0.184 0.000 1.065 3064 L CA -0.143 54.461 54.840 -0.393 0.000 0.842 3064 L CB -0.023 41.823 42.059 -0.356 0.000 1.033 3064 L HN 0.243 nan 8.230 nan 0.000 0.474 3065 Q N 0.812 120.570 119.800 -0.072 0.000 2.757 3065 Q HA -0.021 4.319 4.340 -0.001 0.000 0.366 3065 Q C 0.982 176.940 176.000 -0.070 0.000 1.083 3065 Q CA 1.616 57.402 55.803 -0.029 0.000 1.146 3065 Q CB 0.112 28.894 28.738 0.073 0.000 1.060 3065 Q HN 0.452 nan 8.270 nan 0.000 0.416 3066 G N 3.573 112.304 108.800 -0.115 0.000 2.279 3066 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.223 3066 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.223 3066 G C 0.442 175.262 174.900 -0.133 0.000 1.015 3066 G CA 0.291 45.333 45.100 -0.097 0.000 0.621 3066 G HN 0.749 nan 8.290 nan 0.000 0.506 3067 R N -0.532 119.865 120.500 -0.172 0.000 2.600 3067 R HA 0.685 5.024 4.340 -0.001 0.000 0.392 3067 R C -0.154 176.016 176.300 -0.217 0.000 1.032 3067 R CA 0.260 56.262 56.100 -0.163 0.000 1.139 3067 R CB 0.789 31.021 30.300 -0.113 0.000 1.400 3067 R HN 0.760 nan 8.270 nan 0.000 0.566 3068 V N 0.680 120.393 119.914 -0.335 0.000 2.789 3068 V HA 0.622 4.742 4.120 -0.001 0.000 0.311 3068 V C -1.453 174.286 176.094 -0.592 0.000 1.073 3068 V CA -0.267 61.789 62.300 -0.406 0.000 0.921 3068 V CB 2.480 34.068 31.823 -0.391 0.000 1.009 3068 V HN 0.345 nan 8.190 nan 0.000 0.426 3069 T N 7.456 121.788 114.554 -0.369 0.000 2.991 3069 T HA 0.590 4.940 4.350 -0.001 0.000 0.303 3069 T C -0.807 173.881 174.700 -0.020 0.000 1.015 3069 T CA -0.154 61.823 62.100 -0.206 0.000 1.007 3069 T CB 1.229 70.023 68.868 -0.125 0.000 1.034 3069 T HN 0.536 nan 8.240 nan 0.000 0.446 3070 I N 3.514 124.217 120.570 0.222 0.000 2.378 3070 I HA 0.547 4.716 4.170 -0.001 0.000 0.291 3070 I C 0.663 176.898 176.117 0.197 0.000 0.992 3070 I CA -0.608 60.814 61.300 0.204 0.000 1.154 3070 I CB 1.922 40.102 38.000 0.301 0.000 1.315 3070 I HN 0.730 nan 8.210 nan 0.000 0.448 3071 T N 2.266 116.945 114.554 0.208 0.000 2.858 3071 T HA 0.916 5.266 4.350 -0.001 0.000 0.285 3071 T C -0.728 174.151 174.700 0.297 0.000 1.052 3071 T CA -1.011 61.215 62.100 0.209 0.000 1.009 3071 T CB 2.270 71.223 68.868 0.141 0.000 1.241 3071 T HN 0.694 nan 8.240 nan 0.000 0.542 3072 A N 0.749 123.737 122.820 0.280 0.000 2.437 3072 A HA 0.618 4.937 4.320 -0.001 0.000 0.293 3072 A C -1.493 176.268 177.584 0.295 0.000 1.038 3072 A CA -0.683 51.551 52.037 0.329 0.000 0.708 3072 A CB 1.583 20.790 19.000 0.345 0.000 1.251 3072 A HN 0.814 nan 8.150 nan 0.000 0.409 3073 D N 2.307 122.866 120.400 0.265 0.000 2.454 3073 D HA 0.299 4.939 4.640 -0.001 0.000 0.225 3073 D C 0.777 177.090 176.300 0.022 0.000 1.081 3073 D CA -0.231 53.863 54.000 0.157 0.000 0.864 3073 D CB 1.098 42.014 40.800 0.194 0.000 1.040 3073 D HN 0.509 nan 8.370 nan 0.000 0.517 3074 K N 0.736 121.196 120.400 0.101 0.000 2.147 3074 K HA -0.129 4.191 4.320 -0.001 0.000 0.205 3074 K C 1.873 178.444 176.600 -0.049 0.000 1.049 3074 K CA 1.294 57.632 56.287 0.085 0.000 0.936 3074 K CB 0.112 32.719 32.500 0.178 0.000 0.722 3074 K HN 0.361 nan 8.250 nan 0.000 0.446 3075 S N -0.120 115.563 115.700 -0.029 0.000 2.515 3075 S HA -0.075 4.395 4.470 -0.001 0.000 0.231 3075 S C 1.496 176.043 174.600 -0.088 0.000 0.987 3075 S CA 1.201 59.377 58.200 -0.039 0.000 0.936 3075 S CB -0.205 62.988 63.200 -0.012 0.000 0.766 3075 S HN 0.347 nan 8.310 nan 0.000 0.528 3076 T N -3.032 111.430 114.554 -0.154 0.000 3.275 3076 T HA 0.365 4.715 4.350 -0.001 0.000 0.298 3076 T C 0.253 174.737 174.700 -0.360 0.000 0.988 3076 T CA 0.202 62.190 62.100 -0.187 0.000 0.936 3076 T CB -0.438 68.367 68.868 -0.105 0.000 1.159 3076 T HN 0.260 nan 8.240 nan 0.000 0.519 3077 S N 1.058 116.366 115.700 -0.653 0.000 3.559 3077 S HA -0.145 4.325 4.470 -0.001 0.000 0.369 3077 S C 0.202 174.225 174.600 -0.961 0.000 0.987 3077 S CA 0.936 58.346 58.200 -1.317 0.000 1.187 3077 S CB -2.229 60.528 63.200 -0.739 0.000 0.914 3077 S HN 0.850 nan 8.310 nan 0.000 0.480 3078 T N 1.077 115.226 114.554 -0.675 0.000 2.841 3078 T HA 0.595 4.944 4.350 -0.001 0.000 0.283 3078 T C 0.057 174.540 174.700 -0.361 0.000 1.000 3078 T CA -0.597 61.222 62.100 -0.469 0.000 0.977 3078 T CB 1.915 70.516 68.868 -0.444 0.000 0.979 3078 T HN 0.098 nan 8.240 nan 0.000 0.446 3079 V N 3.448 123.132 119.914 -0.383 0.000 2.513 3079 V HA 0.534 4.654 4.120 -0.001 0.000 0.299 3079 V C -1.265 174.735 176.094 -0.157 0.000 1.035 3079 V CA -0.860 61.351 62.300 -0.148 0.000 0.889 3079 V CB 1.125 32.854 31.823 -0.157 0.000 0.988 3079 V HN 0.821 nan 8.190 nan 0.000 0.440 3080 Y N 4.141 124.560 120.300 0.199 0.000 2.429 3080 Y HA 0.721 5.271 4.550 -0.000 0.000 0.342 3080 Y C -0.305 175.549 175.900 -0.078 0.000 1.004 3080 Y CA -0.892 57.257 58.100 0.082 0.000 1.075 3080 Y CB 1.981 40.440 38.460 -0.003 0.000 1.214 3080 Y HN 0.525 nan 8.280 nan 0.000 0.455 3081 L N 3.088 124.123 121.223 -0.312 0.000 2.333 3081 L HA 0.530 4.869 4.340 -0.001 0.000 0.280 3081 L C -0.785 175.842 176.870 -0.405 0.000 1.004 3081 L CA -0.506 53.929 54.840 -0.675 0.000 0.820 3081 L CB 1.564 42.605 42.059 -1.698 0.000 1.247 3081 L HN 0.724 nan 8.230 nan 0.000 0.416 3082 E N 5.151 125.182 120.200 -0.281 0.000 2.171 3082 E HA 0.421 4.771 4.350 -0.001 0.000 0.271 3082 E C -1.803 174.651 176.600 -0.244 0.000 0.916 3082 E CA -0.668 55.592 56.400 -0.232 0.000 0.774 3082 E CB 1.529 31.129 29.700 -0.167 0.000 1.128 3082 E HN 0.743 nan 8.360 nan 0.000 0.403 3083 L N 5.085 126.169 121.223 -0.232 0.000 2.349 3083 L HA 0.524 4.864 4.340 -0.001 0.000 0.278 3083 L C -0.431 176.350 176.870 -0.148 0.000 0.996 3083 L CA -0.600 54.125 54.840 -0.192 0.000 0.825 3083 L CB 1.235 43.178 42.059 -0.193 0.000 1.243 3083 L HN 0.604 nan 8.230 nan 0.000 0.412 3084 R N 3.124 123.547 120.500 -0.128 0.000 2.596 3084 R HA 0.364 4.704 4.340 -0.001 0.000 0.267 3084 R C 0.028 176.284 176.300 -0.073 0.000 1.026 3084 R CA -0.809 55.232 56.100 -0.099 0.000 1.087 3084 R CB 0.684 30.924 30.300 -0.099 0.000 1.132 3084 R HN 0.641 nan 8.270 nan 0.000 0.531 3085 N N 1.010 119.676 118.700 -0.056 0.000 2.705 3085 N HA -0.208 4.532 4.740 -0.001 0.000 0.255 3085 N C -0.737 174.758 175.510 -0.026 0.000 1.008 3085 N CA 0.667 53.695 53.050 -0.037 0.000 0.742 3085 N CB -1.108 37.358 38.487 -0.034 0.000 0.906 3085 N HN 0.475 nan 8.380 nan 0.000 0.541 3086 L N 0.346 121.554 121.223 -0.026 0.000 2.514 3086 L HA 0.018 4.358 4.340 -0.001 0.000 0.280 3086 L C 1.396 178.274 176.870 0.012 0.000 1.223 3086 L CA 0.721 55.556 54.840 -0.008 0.000 0.864 3086 L CB 0.352 42.403 42.059 -0.014 0.000 1.118 3086 L HN 0.100 nan 8.230 nan 0.000 0.494 3087 R N 0.611 121.130 120.500 0.033 0.000 2.919 3087 R HA 0.265 4.604 4.340 -0.001 0.000 0.260 3087 R C 1.011 177.347 176.300 0.061 0.000 1.067 3087 R CA -0.236 55.889 56.100 0.041 0.000 1.003 3087 R CB 1.565 31.892 30.300 0.045 0.000 1.192 3087 R HN 0.721 nan 8.270 nan 0.000 0.488 3088 S N -0.125 115.609 115.700 0.056 0.000 2.419 3088 S HA -0.148 4.322 4.470 -0.001 0.000 0.233 3088 S C 1.016 175.669 174.600 0.089 0.000 1.016 3088 S CA 1.543 59.785 58.200 0.070 0.000 0.974 3088 S CB -0.270 62.960 63.200 0.049 0.000 0.786 3088 S HN 0.746 nan 8.310 nan 0.000 0.492 3089 D N 0.874 121.324 120.400 0.083 0.000 2.363 3089 D HA -0.036 4.604 4.640 -0.001 0.000 0.226 3089 D C 0.362 176.735 176.300 0.122 0.000 1.020 3089 D CA 0.346 54.403 54.000 0.094 0.000 0.892 3089 D CB -0.347 40.503 40.800 0.083 0.000 0.900 3089 D HN 0.348 nan 8.370 nan 0.000 0.531 3090 D N 1.053 121.535 120.400 0.137 0.000 2.355 3090 D HA -0.030 4.610 4.640 -0.001 0.000 0.218 3090 D C 0.221 176.676 176.300 0.259 0.000 1.004 3090 D CA 0.370 54.490 54.000 0.200 0.000 0.880 3090 D CB -0.035 40.869 40.800 0.173 0.000 0.911 3090 D HN 0.075 nan 8.370 nan 0.000 0.528 3091 T N 1.615 116.285 114.554 0.193 0.000 2.792 3091 T HA 0.360 4.710 4.350 -0.001 0.000 0.286 3091 T C 0.242 175.058 174.700 0.194 0.000 0.970 3091 T CA 0.157 62.378 62.100 0.202 0.000 1.187 3091 T CB 0.473 69.446 68.868 0.176 0.000 0.915 3091 T HN 0.146 nan 8.240 nan 0.000 0.529 3092 A N 3.282 126.250 122.820 0.248 0.000 2.567 3092 A HA 0.599 4.919 4.320 -0.001 0.000 0.291 3092 A C -0.944 176.727 177.584 0.145 0.000 1.048 3092 A CA -0.802 51.299 52.037 0.107 0.000 0.661 3092 A CB 0.930 19.845 19.000 -0.142 0.000 1.288 3092 A HN 0.542 nan 8.150 nan 0.000 0.424 3093 V N 1.289 121.210 119.914 0.011 0.000 2.461 3093 V HA 0.337 4.457 4.120 -0.001 0.000 0.275 3093 V C -1.000 175.007 176.094 -0.146 0.000 1.047 3093 V CA 0.257 62.524 62.300 -0.054 0.000 0.955 3093 V CB 0.390 32.107 31.823 -0.177 0.000 0.988 3093 V HN 0.655 nan 8.190 nan 0.000 0.471 3094 Y N 4.831 125.064 120.300 -0.112 0.000 2.342 3094 Y HA 0.535 5.085 4.550 -0.001 0.000 0.338 3094 Y C -0.154 175.804 175.900 0.097 0.000 0.965 3094 Y CA -0.416 57.744 58.100 0.100 0.000 1.159 3094 Y CB 1.163 39.723 38.460 0.166 0.000 1.157 3094 Y HN 0.495 nan 8.280 nan 0.000 0.486 3095 F N 2.387 122.598 119.950 0.435 0.000 2.421 3095 F HA 0.451 4.977 4.527 -0.001 0.000 0.337 3095 F C 0.083 175.868 175.800 -0.025 0.000 1.105 3095 F CA -0.988 57.188 58.000 0.293 0.000 1.049 3095 F CB 1.091 40.347 39.000 0.427 0.000 1.139 3095 F HN 0.404 nan 8.300 nan 0.000 0.479 3096 c N 3.865 122.345 118.600 -0.201 0.000 2.295 3096 c HA 0.940 5.510 4.570 -0.001 0.000 0.331 3096 c C -0.228 173.599 174.090 -0.438 0.000 1.280 3096 c CA -0.170 55.619 56.329 -0.900 0.000 1.746 3096 c CB -1.004 40.846 42.510 -1.100 0.000 2.328 3096 c HN 0.941 nan 8.230 nan 0.000 0.521 3097 A N 4.307 126.807 122.820 -0.534 0.000 2.527 3097 A HA 1.036 5.356 4.320 -0.001 0.000 0.293 3097 A C -0.250 177.177 177.584 -0.261 0.000 1.117 3097 A CA 0.070 51.774 52.037 -0.555 0.000 0.723 3097 A CB 1.561 19.781 19.000 -1.300 0.000 1.313 3097 A HN 1.868 nan 8.150 nan 0.000 0.411 3098 G N -1.594 107.072 108.800 -0.224 0.000 2.645 3098 G HA2 0.724 4.683 3.960 -0.001 0.000 0.292 3098 G HA3 0.724 4.683 3.960 -0.001 0.000 0.292 3098 G C -1.780 173.034 174.900 -0.144 0.000 1.415 3098 G CA 0.049 44.992 45.100 -0.261 0.000 0.785 3098 G HN 1.968 nan 8.290 nan 0.000 0.483 3099 V N -0.735 119.079 119.914 -0.165 0.000 3.098 3099 V HA 0.595 4.714 4.120 -0.001 0.000 0.294 3099 V C -1.770 174.112 176.094 -0.354 0.000 1.351 3099 V CA -1.009 61.196 62.300 -0.160 0.000 0.999 3099 V CB 1.785 33.326 31.823 -0.470 0.000 1.104 3099 V HN 1.035 nan 8.190 nan 0.000 0.438 3100 Y N 3.877 123.815 120.300 -0.604 0.000 2.526 3100 Y HA 0.360 4.909 4.550 -0.001 0.000 0.330 3100 Y C 1.265 176.784 175.900 -0.635 0.000 1.156 3100 Y CA 0.544 58.081 58.100 -0.940 0.000 1.419 3100 Y CB 1.220 39.287 38.460 -0.656 0.000 1.250 3100 Y HN 0.761 nan 8.280 nan 0.000 0.540 3101 E N 3.570 123.095 120.200 -1.125 0.000 2.490 3101 E HA 0.282 4.632 4.350 -0.001 0.000 0.209 3101 E C 0.793 176.841 176.600 -0.919 0.000 0.971 3101 E CA 0.646 56.444 56.400 -1.004 0.000 0.988 3101 E CB 0.644 29.511 29.700 -1.388 0.000 1.029 3101 E HN 0.944 nan 8.360 nan 0.000 0.496 3102 G N 1.728 109.803 108.800 -1.208 0.000 2.362 3102 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.517 3102 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.517 3102 G C -0.849 173.746 174.900 -0.509 0.000 1.256 3102 G CA -0.657 44.033 45.100 -0.685 0.000 1.027 3102 G HN 0.059 nan 8.290 nan 0.000 0.491 3103 E N 0.910 121.002 120.200 -0.179 0.000 2.467 3103 E HA 0.423 4.772 4.350 -0.001 0.000 0.321 3103 E C 1.860 178.433 176.600 -0.044 0.000 1.388 3103 E CA 0.590 56.951 56.400 -0.064 0.000 1.508 3103 E CB -0.502 29.200 29.700 0.005 0.000 1.250 3103 E HN 0.888 nan 8.360 nan 0.000 0.500 3104 A N 2.536 125.316 122.820 -0.067 0.000 1.986 3104 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 3104 A C 1.680 179.296 177.584 0.053 0.000 1.171 3104 A CA 1.785 53.861 52.037 0.064 0.000 0.640 3104 A CB -0.185 18.909 19.000 0.157 0.000 0.811 3104 A HN 0.646 nan 8.150 nan 0.000 0.451 3105 D N -0.612 119.809 120.400 0.036 0.000 2.371 3105 D HA -0.091 4.549 4.640 -0.001 0.000 0.221 3105 D C 0.676 176.994 176.300 0.030 0.000 0.986 3105 D CA 0.700 54.722 54.000 0.038 0.000 0.899 3105 D CB -0.210 40.619 40.800 0.048 0.000 0.902 3105 D HN 0.489 nan 8.370 nan 0.000 0.530 3106 E N -0.426 119.790 120.200 0.026 0.000 2.603 3106 E HA 0.251 4.600 4.350 -0.001 0.000 0.211 3106 E C 1.085 177.697 176.600 0.019 0.000 0.995 3106 E CA 0.186 56.599 56.400 0.021 0.000 0.990 3106 E CB 0.954 30.667 29.700 0.020 0.000 1.036 3106 E HN 0.426 nan 8.360 nan 0.000 0.475 3107 G N 2.430 111.245 108.800 0.025 0.000 2.176 3107 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.253 3107 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.253 3107 G C 0.243 175.168 174.900 0.043 0.000 0.979 3107 G CA 0.426 45.542 45.100 0.026 0.000 0.641 3107 G HN 0.332 nan 8.290 nan 0.000 0.530 3108 E N -0.213 120.008 120.200 0.036 0.000 2.223 3108 E HA 0.574 4.924 4.350 -0.001 0.000 0.282 3108 E C -1.244 175.388 176.600 0.053 0.000 1.046 3108 E CA -0.831 55.582 56.400 0.022 0.000 0.857 3108 E CB 0.366 30.055 29.700 -0.019 0.000 1.055 3108 E HN 0.321 nan 8.360 nan 0.000 0.409 3109 Y N 3.653 123.896 120.300 -0.094 0.000 2.298 3109 Y HA 0.151 4.700 4.550 -0.001 0.000 0.322 3109 Y C -0.574 175.265 175.900 -0.103 0.000 1.138 3109 Y CA -0.532 57.495 58.100 -0.121 0.000 1.127 3109 Y CB 1.682 40.081 38.460 -0.102 0.000 1.178 3109 Y HN 0.614 nan 8.280 nan 0.000 0.428 3110 D N 1.998 122.210 120.400 -0.314 0.000 2.249 3110 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 3110 D C 0.239 176.470 176.300 -0.115 0.000 0.962 3110 D CA 1.078 54.971 54.000 -0.178 0.000 0.860 3110 D CB 0.110 40.786 40.800 -0.207 0.000 0.955 3110 D HN 0.618 nan 8.370 nan 0.000 0.505 3111 N N 0.744 119.336 118.700 -0.181 0.000 2.746 3111 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 3111 N C -1.450 174.001 175.510 -0.098 0.000 1.055 3111 N CA 0.071 53.112 53.050 -0.014 0.000 0.699 3111 N CB -1.017 37.535 38.487 0.107 0.000 0.919 3111 N HN 0.059 nan 8.380 nan 0.000 0.548 3112 N N -0.252 118.302 118.700 -0.244 0.000 2.513 3112 N HA 0.239 4.978 4.740 -0.001 0.000 0.268 3112 N C 1.368 176.701 175.510 -0.296 0.000 1.180 3112 N CA 0.872 53.730 53.050 -0.321 0.000 0.948 3112 N CB 0.925 38.967 38.487 -0.742 0.000 1.083 3112 N HN 0.495 nan 8.380 nan 0.000 0.455 3113 G N 0.762 109.481 108.800 -0.136 0.000 2.887 3113 G HA2 0.070 4.030 3.960 -0.001 0.000 0.211 3113 G HA3 0.070 4.030 3.960 -0.001 0.000 0.211 3113 G C 0.301 175.195 174.900 -0.010 0.000 1.152 3113 G CA -0.153 44.914 45.100 -0.056 0.000 0.769 3113 G HN 0.544 nan 8.290 nan 0.000 0.541 3114 F N -0.316 119.621 119.950 -0.022 0.000 2.368 3114 F HA 0.762 5.288 4.527 -0.001 0.000 0.315 3114 F C -0.379 175.410 175.800 -0.019 0.000 1.145 3114 F CA -1.959 56.041 58.000 -0.000 0.000 1.095 3114 F CB 0.775 39.774 39.000 -0.002 0.000 1.286 3114 F HN -0.265 nan 8.300 nan 0.000 0.530 3115 L N 2.063 123.395 121.223 0.182 0.000 2.377 3115 L HA 0.387 4.727 4.340 -0.001 0.000 0.270 3115 L C 0.471 177.405 176.870 0.107 0.000 0.991 3115 L CA -0.682 54.130 54.840 -0.048 0.000 0.851 3115 L CB 1.656 43.550 42.059 -0.275 0.000 1.218 3115 L HN 0.774 nan 8.230 nan 0.000 0.420 3116 K N 1.174 121.558 120.400 -0.027 0.000 2.128 3116 K HA 0.130 4.450 4.320 -0.001 0.000 0.202 3116 K C 0.440 176.936 176.600 -0.174 0.000 1.050 3116 K CA 1.082 57.322 56.287 -0.078 0.000 0.966 3116 K CB 0.422 32.773 32.500 -0.248 0.000 0.759 3116 K HN 0.427 nan 8.250 nan 0.000 0.454 3117 H N -0.748 118.366 119.070 0.072 0.000 2.481 3117 H HA 0.202 4.758 4.556 -0.001 0.000 0.333 3117 H C -1.045 174.276 175.328 -0.012 0.000 1.066 3117 H CA -0.723 55.393 56.048 0.113 0.000 1.209 3117 H CB 0.445 30.256 29.762 0.082 0.000 1.445 3117 H HN 0.076 nan 8.280 nan 0.000 0.488 3118 W N 1.203 122.585 121.300 0.136 0.000 2.689 3118 W HA 0.503 5.163 4.660 -0.001 0.000 0.340 3118 W C 0.803 177.386 176.519 0.107 0.000 1.060 3118 W CA -0.681 56.717 57.345 0.088 0.000 1.218 3118 W CB 1.343 30.813 29.460 0.017 0.000 1.410 3118 W HN 0.676 nan 8.180 nan 0.000 0.528 3119 G N 1.144 110.134 108.800 0.316 0.000 2.588 3119 G HA2 0.201 4.160 3.960 -0.001 0.000 0.281 3119 G HA3 0.201 4.160 3.960 -0.001 0.000 0.281 3119 G C 0.653 175.758 174.900 0.341 0.000 1.236 3119 G CA -0.392 44.848 45.100 0.234 0.000 0.969 3119 G HN 0.532 nan 8.290 nan 0.000 0.504 3120 Q N -0.422 119.514 119.800 0.228 0.000 2.435 3120 Q HA 0.236 4.576 4.340 -0.001 0.000 0.207 3120 Q C 0.821 176.947 176.000 0.211 0.000 0.956 3120 Q CA 0.998 56.934 55.803 0.222 0.000 0.917 3120 Q CB -0.223 28.587 28.738 0.121 0.000 0.997 3120 Q HN 1.800 nan 8.270 nan 0.000 0.497 3121 G N 0.155 109.023 108.800 0.112 0.000 2.712 3121 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 3121 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 3121 G C -0.966 173.860 174.900 -0.124 0.000 1.181 3121 G CA -0.272 44.654 45.100 -0.291 0.000 0.762 3121 G HN 0.172 nan 8.290 nan 0.000 0.641 3122 T N 2.123 116.622 114.554 -0.092 0.000 2.847 3122 T HA 0.492 4.842 4.350 -0.001 0.000 0.291 3122 T C 0.045 174.762 174.700 0.029 0.000 0.998 3122 T CA -0.453 61.652 62.100 0.009 0.000 0.967 3122 T CB 1.455 70.375 68.868 0.087 0.000 0.954 3122 T HN 1.108 nan 8.240 nan 0.000 0.441 3123 L N 5.722 126.945 121.223 0.000 0.000 2.360 3123 L HA 0.518 4.858 4.340 -0.001 0.000 0.276 3123 L C -0.768 176.124 176.870 0.038 0.000 1.121 3123 L CA 0.176 55.034 54.840 0.029 0.000 0.845 3123 L CB 0.375 42.426 42.059 -0.014 0.000 1.143 3123 L HN 0.418 nan 8.230 nan 0.000 0.452 3124 V N 4.816 124.795 119.914 0.108 0.000 2.349 3124 V HA 0.379 4.498 4.120 -0.001 0.000 0.284 3124 V C 0.076 176.226 176.094 0.094 0.000 1.014 3124 V CA -0.531 61.789 62.300 0.034 0.000 0.826 3124 V CB 1.362 33.100 31.823 -0.140 0.000 1.009 3124 V HN 0.860 nan 8.190 nan 0.000 0.431 3125 T N 4.637 119.226 114.554 0.059 0.000 2.767 3125 T HA 0.525 4.874 4.350 -0.001 0.000 0.288 3125 T C -0.131 174.659 174.700 0.151 0.000 0.963 3125 T CA -0.314 61.853 62.100 0.112 0.000 1.019 3125 T CB 1.466 70.364 68.868 0.050 0.000 0.923 3125 T HN 0.342 nan 8.240 nan 0.000 0.468 3126 V N 3.168 123.188 119.914 0.176 0.000 2.326 3126 V HA 0.710 4.830 4.120 -0.001 0.000 0.281 3126 V C 0.005 176.201 176.094 0.170 0.000 1.015 3126 V CA -0.522 61.867 62.300 0.150 0.000 0.823 3126 V CB 1.085 32.969 31.823 0.102 0.000 1.009 3126 V HN 0.920 nan 8.190 nan 0.000 0.436 3127 S N 2.457 118.266 115.700 0.182 0.000 2.570 3127 S HA 0.436 4.906 4.470 -0.001 0.000 0.270 3127 S C 0.901 175.484 174.600 -0.029 0.000 1.149 3127 S CA 0.176 58.430 58.200 0.090 0.000 0.837 3127 S CB 2.260 65.555 63.200 0.158 0.000 1.124 3127 S HN 0.861 nan 8.310 nan 0.000 0.465 3128 S N 1.714 117.349 115.700 -0.109 0.000 2.527 3128 S HA 0.357 4.827 4.470 -0.001 0.000 0.222 3128 S C 0.946 175.410 174.600 -0.226 0.000 0.985 3128 S CA 0.290 58.416 58.200 -0.124 0.000 0.921 3128 S CB -0.405 62.737 63.200 -0.097 0.000 0.772 3128 S HN 1.057 nan 8.310 nan 0.000 0.529 3129 A N 1.550 124.094 122.820 -0.460 0.000 2.346 3129 A HA 0.621 4.941 4.320 -0.001 0.000 0.252 3129 A C 0.425 177.671 177.584 -0.565 0.000 1.089 3129 A CA -0.340 51.301 52.037 -0.661 0.000 0.797 3129 A CB 0.248 18.562 19.000 -1.144 0.000 1.047 3129 A HN 0.339 nan 8.150 nan 0.000 0.494 3130 S N -0.554 114.968 115.700 -0.296 0.000 2.593 3130 S HA 0.482 4.952 4.470 -0.001 0.000 0.297 3130 S C 0.183 174.921 174.600 0.229 0.000 1.112 3130 S CA -0.419 57.776 58.200 -0.009 0.000 1.043 3130 S CB 1.309 64.513 63.200 0.008 0.000 1.054 3130 S HN 0.752 nan 8.310 nan 0.000 0.516 3131 T N 3.620 118.377 114.554 0.337 0.000 2.902 3131 T HA 0.284 4.633 4.350 -0.001 0.000 0.301 3131 T C -0.067 174.789 174.700 0.259 0.000 1.012 3131 T CA 0.284 62.611 62.100 0.379 0.000 1.151 3131 T CB -0.387 68.632 68.868 0.252 0.000 0.946 3131 T HN 0.664 nan 8.240 nan 0.000 0.542 3132 K N 1.031 121.600 120.400 0.281 0.000 2.598 3132 K HA 0.596 4.916 4.320 -0.001 0.000 0.271 3132 K C -0.363 176.281 176.600 0.074 0.000 0.947 3132 K CA -1.270 55.114 56.287 0.162 0.000 0.854 3132 K CB 0.806 33.376 32.500 0.116 0.000 1.401 3132 K HN 0.563 nan 8.250 nan 0.000 0.415 3133 G N 1.702 110.515 108.800 0.022 0.000 2.537 3133 G HA2 0.500 4.460 3.960 -0.001 0.000 0.273 3133 G HA3 0.500 4.460 3.960 -0.001 0.000 0.273 3133 G C -2.333 172.507 174.900 -0.101 0.000 1.189 3133 G CA -1.410 43.627 45.100 -0.105 0.000 0.881 3133 G HN 0.506 nan 8.290 nan 0.000 0.535 3134 P HA 0.214 nan 4.420 nan 0.000 0.274 3134 P C -0.449 176.770 177.300 -0.136 0.000 1.231 3134 P CA -0.300 62.744 63.100 -0.094 0.000 0.790 3134 P CB 1.266 32.837 31.700 -0.216 0.000 0.951 3135 S N 0.558 116.153 115.700 -0.175 0.000 2.480 3135 S HA 0.371 4.841 4.470 -0.001 0.000 0.286 3135 S C -0.010 174.228 174.600 -0.603 0.000 1.180 3135 S CA -0.637 57.334 58.200 -0.381 0.000 1.075 3135 S CB 0.765 63.717 63.200 -0.414 0.000 0.996 3135 S HN 0.205 nan 8.310 nan 0.000 0.487 3136 V N 4.565 124.119 119.914 -0.601 0.000 2.357 3136 V HA 0.504 4.624 4.120 -0.001 0.000 0.284 3136 V C -1.051 174.770 176.094 -0.454 0.000 1.018 3136 V CA -0.548 61.483 62.300 -0.448 0.000 0.841 3136 V CB 0.175 31.859 31.823 -0.232 0.000 0.991 3136 V HN 0.704 nan 8.190 nan 0.000 0.437 3137 F N 6.068 126.035 119.950 0.028 0.000 2.522 3137 F HA 0.670 5.197 4.527 -0.001 0.000 0.324 3137 F C -2.081 173.750 175.800 0.053 0.000 1.077 3137 F CA -3.076 54.947 58.000 0.037 0.000 0.944 3137 F CB 1.735 40.759 39.000 0.040 0.000 1.175 3137 F HN 0.275 nan 8.300 nan 0.000 0.468 3138 P HA 0.222 nan 4.420 nan 0.000 0.275 3138 P C -0.631 176.773 177.300 0.173 0.000 1.228 3138 P CA -0.157 63.057 63.100 0.189 0.000 0.786 3138 P CB 1.337 33.130 31.700 0.154 0.000 0.927 3139 L N 1.627 122.950 121.223 0.167 0.000 2.719 3139 L HA 0.351 4.690 4.340 -0.001 0.000 0.236 3139 L C 0.855 177.784 176.870 0.098 0.000 1.221 3139 L CA -0.837 54.079 54.840 0.128 0.000 1.048 3139 L CB 0.172 42.313 42.059 0.138 0.000 1.364 3139 L HN 0.392 nan 8.230 nan 0.000 0.447 3140 A N 2.731 125.602 122.820 0.086 0.000 2.565 3140 A HA 0.323 4.642 4.320 -0.001 0.000 0.237 3140 A C -1.589 176.021 177.584 0.043 0.000 1.053 3140 A CA -0.639 51.439 52.037 0.068 0.000 0.755 3140 A CB -0.503 18.534 19.000 0.061 0.000 0.980 3140 A HN 0.381 nan 8.150 nan 0.000 0.506 3150 T N -1.821 112.726 114.554 -0.012 0.000 2.905 3150 T HA 0.861 5.211 4.350 -0.001 0.000 0.283 3150 T C -0.032 174.653 174.700 -0.026 0.000 1.031 3150 T CA 0.392 62.480 62.100 -0.020 0.000 1.002 3150 T CB 1.679 70.530 68.868 -0.029 0.000 1.200 3150 T HN 1.910 nan 8.240 nan 0.000 0.560 3151 A N -0.095 122.699 122.820 -0.043 0.000 2.386 3151 A HA 0.936 5.256 4.320 -0.001 0.000 0.308 3151 A C -0.320 177.217 177.584 -0.079 0.000 1.128 3151 A CA -0.809 51.199 52.037 -0.049 0.000 0.789 3151 A CB 1.126 20.099 19.000 -0.044 0.000 1.325 3151 A HN 1.524 nan 8.150 nan 0.000 0.437 3152 A N 0.288 123.069 122.820 -0.065 0.000 2.342 3152 A HA 0.783 5.103 4.320 -0.001 0.000 0.323 3152 A C -0.757 176.777 177.584 -0.083 0.000 1.125 3152 A CA -0.411 51.580 52.037 -0.077 0.000 0.785 3152 A CB 0.564 19.550 19.000 -0.024 0.000 1.221 3152 A HN 2.023 nan 8.150 nan 0.000 0.463 3153 L N -0.378 120.765 121.223 -0.134 0.000 2.465 3153 L HA 1.071 5.411 4.340 -0.001 0.000 0.257 3153 L C -0.116 176.723 176.870 -0.053 0.000 0.988 3153 L CA -0.056 54.731 54.840 -0.088 0.000 0.827 3153 L CB 1.669 43.641 42.059 -0.144 0.000 1.397 3153 L HN 1.247 nan 8.230 nan 0.000 0.410 3154 G N -0.797 108.088 108.800 0.141 0.000 2.554 3154 G HA2 0.567 4.527 3.960 -0.001 0.000 0.306 3154 G HA3 0.567 4.527 3.960 -0.001 0.000 0.306 3154 G C -1.992 173.164 174.900 0.427 0.000 1.320 3154 G CA -0.532 44.780 45.100 0.354 0.000 0.800 3154 G HN 0.788 nan 8.290 nan 0.000 0.481 3155 c N -0.032 118.818 118.600 0.417 0.000 2.369 3155 c HA 0.634 5.204 4.570 -0.001 0.000 0.322 3155 c C -0.248 173.954 174.090 0.187 0.000 1.258 3155 c CA -0.571 55.889 56.329 0.219 0.000 1.487 3155 c CB 0.445 42.974 42.510 0.032 0.000 2.165 3155 c HN 0.718 nan 8.230 nan 0.000 0.483 3156 L N 5.916 127.246 121.223 0.178 0.000 2.283 3156 L HA 0.521 4.860 4.340 -0.001 0.000 0.287 3156 L C -0.371 176.564 176.870 0.108 0.000 1.073 3156 L CA 0.440 55.389 54.840 0.182 0.000 0.822 3156 L CB 0.688 42.898 42.059 0.252 0.000 1.186 3156 L HN 0.507 nan 8.230 nan 0.000 0.436 3157 V N 6.078 126.053 119.914 0.101 0.000 2.304 3157 V HA 0.417 4.537 4.120 -0.001 0.000 0.269 3157 V C 0.112 176.313 176.094 0.178 0.000 1.036 3157 V CA -0.596 61.734 62.300 0.049 0.000 0.840 3157 V CB 0.650 32.468 31.823 -0.008 0.000 1.036 3157 V HN 0.765 nan 8.190 nan 0.000 0.466 3158 K N 3.218 123.698 120.400 0.133 0.000 2.316 3158 K HA 0.503 4.823 4.320 -0.001 0.000 0.251 3158 K C -0.838 175.871 176.600 0.181 0.000 0.934 3158 K CA -0.505 55.896 56.287 0.189 0.000 0.802 3158 K CB 1.267 33.887 32.500 0.200 0.000 1.171 3158 K HN 0.554 nan 8.250 nan 0.000 0.426 3159 D N 2.249 122.739 120.400 0.150 0.000 2.897 3159 D HA -0.189 4.450 4.640 -0.001 0.000 0.250 3159 D C -1.425 174.953 176.300 0.131 0.000 1.086 3159 D CA 1.269 55.320 54.000 0.085 0.000 0.799 3159 D CB -1.319 39.527 40.800 0.076 0.000 1.043 3159 D HN 0.530 nan 8.370 nan 0.000 0.427 3160 Y N -1.543 118.793 120.300 0.059 0.000 2.605 3160 Y HA 0.822 5.371 4.550 -0.001 0.000 0.343 3160 Y C -1.132 174.919 175.900 0.251 0.000 1.036 3160 Y CA -1.695 56.400 58.100 -0.007 0.000 1.065 3160 Y CB 1.669 39.968 38.460 -0.267 0.000 1.288 3160 Y HN -0.036 nan 8.280 nan 0.000 0.481 3161 F N 3.150 123.203 119.950 0.171 0.000 2.654 3161 F HA 0.685 5.212 4.527 -0.001 0.000 0.314 3161 F C -3.105 172.924 175.800 0.382 0.000 1.116 3161 F CA -2.002 56.164 58.000 0.276 0.000 1.017 3161 F CB 2.372 41.473 39.000 0.168 0.000 1.285 3161 F HN 0.438 nan 8.300 nan 0.000 0.448 3162 P HA 0.299 nan 4.420 nan 0.000 0.325 3162 P C -0.997 176.230 177.300 -0.122 0.000 1.298 3162 P CA -0.287 62.392 63.100 -0.701 0.000 0.771 3162 P CB 1.125 32.215 31.700 -1.016 0.000 1.389 3163 E N 0.021 119.991 120.200 -0.383 0.000 2.392 3163 E HA 0.215 4.565 4.350 -0.001 0.000 0.256 3163 E C -1.792 174.721 176.600 -0.145 0.000 1.145 3163 E CA -0.876 55.390 56.400 -0.223 0.000 0.929 3163 E CB -0.464 29.009 29.700 -0.378 0.000 0.998 3163 E HN 0.423 nan 8.360 nan 0.000 0.442 3164 P HA 0.351 nan 4.420 nan 0.000 0.292 3164 P C -1.035 176.259 177.300 -0.010 0.000 1.304 3164 P CA -0.633 62.444 63.100 -0.039 0.000 0.848 3164 P CB 1.263 32.931 31.700 -0.053 0.000 1.260 3165 V N -0.771 119.123 119.914 -0.034 0.000 2.876 3165 V HA 0.526 4.646 4.120 -0.001 0.000 0.312 3165 V C -0.785 175.255 176.094 -0.091 0.000 1.085 3165 V CA -0.331 61.896 62.300 -0.121 0.000 0.945 3165 V CB 2.226 33.800 31.823 -0.415 0.000 1.017 3165 V HN 0.660 nan 8.190 nan 0.000 0.428 3166 T N 4.765 119.264 114.554 -0.093 0.000 2.855 3166 T HA 0.724 5.073 4.350 -0.001 0.000 0.281 3166 T C -0.875 173.774 174.700 -0.086 0.000 1.007 3166 T CA -0.452 61.608 62.100 -0.068 0.000 1.009 3166 T CB 1.640 70.474 68.868 -0.058 0.000 0.983 3166 T HN 0.501 nan 8.240 nan 0.000 0.455 3167 V N 2.872 122.748 119.914 -0.063 0.000 2.577 3167 V HA 0.735 4.855 4.120 -0.001 0.000 0.303 3167 V C -0.154 175.897 176.094 -0.070 0.000 1.042 3167 V CA -0.795 61.443 62.300 -0.104 0.000 0.872 3167 V CB 1.820 33.594 31.823 -0.081 0.000 0.998 3167 V HN 1.104 nan 8.190 nan 0.000 0.423 3168 S N 2.911 118.523 115.700 -0.147 0.000 2.634 3168 S HA 0.838 5.307 4.470 -0.001 0.000 0.296 3168 S C -1.715 172.771 174.600 -0.191 0.000 1.104 3168 S CA -0.779 57.391 58.200 -0.050 0.000 0.920 3168 S CB 1.960 65.150 63.200 -0.016 0.000 1.111 3168 S HN 0.506 nan 8.310 nan 0.000 0.493 3169 W N 0.700 122.008 121.300 0.014 0.000 2.632 3169 W HA 0.538 5.198 4.660 -0.001 0.000 0.328 3169 W C -0.121 176.420 176.519 0.037 0.000 1.044 3169 W CA -0.240 57.128 57.345 0.038 0.000 1.225 3169 W CB 0.791 30.285 29.460 0.057 0.000 1.396 3169 W HN 0.862 nan 8.180 nan 0.000 0.499 3170 N N 1.530 120.373 118.700 0.240 0.000 2.727 3170 N HA -0.240 4.500 4.740 -0.001 0.000 0.249 3170 N C 0.002 175.555 175.510 0.072 0.000 1.048 3170 N CA 1.588 54.720 53.050 0.136 0.000 0.714 3170 N CB -1.709 36.864 38.487 0.143 0.000 0.959 3170 N HN 0.490 nan 8.380 nan 0.000 0.544 3171 S N -2.586 113.136 115.700 0.037 0.000 3.631 3171 S HA -0.083 4.387 4.470 -0.001 0.000 0.366 3171 S C 1.426 176.044 174.600 0.030 0.000 0.993 3171 S CA 1.663 59.872 58.200 0.014 0.000 1.167 3171 S CB -1.591 61.611 63.200 0.003 0.000 0.909 3171 S HN 1.610 nan 8.310 nan 0.000 0.478 3172 G N -0.301 108.532 108.800 0.055 0.000 2.225 3172 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.254 3172 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.254 3172 G C 0.895 175.833 174.900 0.063 0.000 0.988 3172 G CA 0.876 46.010 45.100 0.057 0.000 0.625 3172 G HN 1.765 nan 8.290 nan 0.000 0.527 3173 A N -0.886 121.974 122.820 0.067 0.000 2.066 3173 A HA 0.572 4.892 4.320 -0.001 0.000 0.218 3173 A C 1.158 178.783 177.584 0.069 0.000 1.157 3173 A CA 1.669 53.738 52.037 0.054 0.000 0.670 3173 A CB 0.069 19.092 19.000 0.039 0.000 0.804 3173 A HN 1.315 nan 8.150 nan 0.000 0.453 3174 L N 0.765 122.057 121.223 0.116 0.000 2.294 3174 L HA 0.495 4.834 4.340 -0.001 0.000 0.283 3174 L C 0.815 177.742 176.870 0.095 0.000 1.015 3174 L CA 0.839 55.748 54.840 0.115 0.000 0.831 3174 L CB 1.432 43.603 42.059 0.186 0.000 1.217 3174 L HN 0.246 nan 8.230 nan 0.000 0.420 3175 T N -1.008 113.563 114.554 0.028 0.000 2.980 3175 T HA 0.174 4.524 4.350 -0.001 0.000 0.252 3175 T C 0.795 175.454 174.700 -0.068 0.000 0.962 3175 T CA 0.285 62.384 62.100 -0.001 0.000 0.932 3175 T CB -0.092 68.782 68.868 0.009 0.000 1.188 3175 T HN 0.441 nan 8.240 nan 0.000 0.500 3176 S N 1.141 116.801 115.700 -0.067 0.000 2.516 3176 S HA 0.443 4.913 4.470 -0.001 0.000 0.282 3176 S C 1.534 176.040 174.600 -0.156 0.000 1.286 3176 S CA 0.776 58.921 58.200 -0.093 0.000 1.066 3176 S CB -0.512 62.653 63.200 -0.058 0.000 0.884 3176 S HN 1.378 nan 8.310 nan 0.000 0.491 3177 G N 3.167 111.846 108.800 -0.203 0.000 2.160 3177 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.251 3177 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.251 3177 G C 0.035 174.679 174.900 -0.427 0.000 1.008 3177 G CA 0.180 45.112 45.100 -0.280 0.000 0.724 3177 G HN 0.851 nan 8.290 nan 0.000 0.514 3178 V N 0.447 120.101 119.914 -0.434 0.000 2.509 3178 V HA 0.574 4.693 4.120 -0.001 0.000 0.284 3178 V C 0.245 176.025 176.094 -0.523 0.000 1.047 3178 V CA -0.442 61.610 62.300 -0.414 0.000 0.952 3178 V CB 1.352 33.037 31.823 -0.230 0.000 0.988 3178 V HN 0.430 nan 8.190 nan 0.000 0.469 3179 H N 1.360 120.343 119.070 -0.145 0.000 2.727 3179 H HA 0.462 5.018 4.556 -0.001 0.000 0.330 3179 H C -0.394 174.806 175.328 -0.214 0.000 0.986 3179 H CA -0.425 55.476 56.048 -0.246 0.000 1.251 3179 H CB 1.474 30.992 29.762 -0.407 0.000 1.493 3179 H HN 0.585 nan 8.280 nan 0.000 0.515 3180 T N 4.653 119.177 114.554 -0.050 0.000 2.801 3180 T HA 0.221 4.571 4.350 -0.001 0.000 0.306 3180 T C -0.021 174.664 174.700 -0.025 0.000 1.020 3180 T CA -0.608 61.516 62.100 0.040 0.000 0.948 3180 T CB -0.174 68.755 68.868 0.101 0.000 0.962 3180 T HN 0.255 nan 8.240 nan 0.000 0.465 3181 F N 3.992 124.025 119.950 0.139 0.000 2.496 3181 F HA 0.299 4.826 4.527 -0.001 0.000 0.344 3181 F C -1.506 174.359 175.800 0.109 0.000 1.155 3181 F CA -1.897 56.170 58.000 0.111 0.000 1.302 3181 F CB 0.040 39.101 39.000 0.101 0.000 1.159 3181 F HN 0.338 nan 8.300 nan 0.000 0.595 3182 P HA 0.188 nan 4.420 nan 0.000 0.271 3182 P C -0.939 176.501 177.300 0.233 0.000 1.218 3182 P CA -0.420 62.806 63.100 0.211 0.000 0.780 3182 P CB 0.525 32.328 31.700 0.172 0.000 0.901 3183 A N 2.265 125.217 122.820 0.220 0.000 2.466 3183 A HA 0.433 4.753 4.320 -0.001 0.000 0.238 3183 A C 0.285 178.008 177.584 0.232 0.000 1.074 3183 A CA -0.114 52.077 52.037 0.257 0.000 0.774 3183 A CB -0.257 18.914 19.000 0.286 0.000 1.015 3183 A HN 0.476 nan 8.150 nan 0.000 0.498 3184 V N -0.128 119.910 119.914 0.208 0.000 2.919 3184 V HA 0.728 4.848 4.120 -0.001 0.000 0.316 3184 V C -0.370 175.782 176.094 0.098 0.000 1.077 3184 V CA -1.142 61.244 62.300 0.143 0.000 0.977 3184 V CB 1.498 33.365 31.823 0.073 0.000 1.039 3184 V HN 0.830 nan 8.190 nan 0.000 0.441 3185 L N 3.053 124.274 121.223 -0.003 0.000 2.261 3185 L HA 0.472 4.812 4.340 -0.001 0.000 0.289 3185 L C 0.393 177.173 176.870 -0.150 0.000 1.059 3185 L CA 0.404 55.112 54.840 -0.220 0.000 0.816 3185 L CB 0.472 42.405 42.059 -0.211 0.000 1.191 3185 L HN 0.910 nan 8.230 nan 0.000 0.431 3186 Q N 1.515 121.211 119.800 -0.174 0.000 2.443 3186 Q HA 0.124 4.464 4.340 -0.001 0.000 0.232 3186 Q C 1.292 177.226 176.000 -0.110 0.000 1.026 3186 Q CA 0.517 56.256 55.803 -0.106 0.000 0.924 3186 Q CB 0.805 29.491 28.738 -0.087 0.000 1.256 3186 Q HN 0.822 nan 8.270 nan 0.000 0.519 3187 S N -0.808 114.849 115.700 -0.072 0.000 2.474 3187 S HA -0.150 4.320 4.470 -0.001 0.000 0.235 3187 S C 1.675 176.229 174.600 -0.076 0.000 0.997 3187 S CA 1.099 59.260 58.200 -0.065 0.000 0.949 3187 S CB -0.227 62.947 63.200 -0.043 0.000 0.766 3187 S HN 0.647 nan 8.310 nan 0.000 0.517 3188 S N 0.477 116.127 115.700 -0.083 0.000 2.561 3188 S HA 0.387 4.857 4.470 -0.001 0.000 0.225 3188 S C 1.669 176.193 174.600 -0.128 0.000 0.977 3188 S CA 0.545 58.692 58.200 -0.087 0.000 0.926 3188 S CB -0.716 62.443 63.200 -0.069 0.000 0.769 3188 S HN 1.471 nan 8.310 nan 0.000 0.533 3189 G N 0.428 109.130 108.800 -0.164 0.000 2.175 3189 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.244 3189 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.244 3189 G C -0.118 174.613 174.900 -0.282 0.000 0.982 3189 G CA 0.248 45.216 45.100 -0.220 0.000 0.641 3189 G HN 0.530 nan 8.290 nan 0.000 0.527 3190 L N -0.312 120.766 121.223 -0.241 0.000 2.352 3190 L HA 0.714 5.054 4.340 -0.001 0.000 0.269 3190 L C 0.578 177.238 176.870 -0.349 0.000 1.034 3190 L CA -1.514 53.202 54.840 -0.207 0.000 0.806 3190 L CB 0.943 42.946 42.059 -0.093 0.000 1.244 3190 L HN 0.083 nan 8.230 nan 0.000 0.447 3191 Y N 0.003 120.096 120.300 -0.344 0.000 2.374 3191 Y HA 0.512 5.061 4.550 -0.001 0.000 0.322 3191 Y C 0.493 176.103 175.900 -0.482 0.000 1.275 3191 Y CA -0.141 57.642 58.100 -0.528 0.000 1.307 3191 Y CB 1.799 39.716 38.460 -0.905 0.000 1.282 3191 Y HN 0.447 nan 8.280 nan 0.000 0.509 3192 S N 1.406 117.127 115.700 0.035 0.000 2.535 3192 S HA 0.744 5.213 4.470 -0.001 0.000 0.272 3192 S C -1.992 172.780 174.600 0.286 0.000 1.149 3192 S CA -0.664 57.666 58.200 0.217 0.000 0.888 3192 S CB 0.532 63.804 63.200 0.120 0.000 1.110 3192 S HN 0.613 nan 8.310 nan 0.000 0.463 3193 L N 0.844 122.258 121.223 0.319 0.000 2.600 3193 L HA 0.949 5.288 4.340 -0.001 0.000 0.257 3193 L C -0.902 176.107 176.870 0.232 0.000 1.048 3193 L CA -0.515 54.485 54.840 0.266 0.000 0.869 3193 L CB 1.484 43.724 42.059 0.300 0.000 1.482 3193 L HN 0.404 nan 8.230 nan 0.000 0.408 3194 S N 0.112 115.975 115.700 0.272 0.000 2.521 3194 S HA 0.772 5.241 4.470 -0.001 0.000 0.295 3194 S C -0.958 173.898 174.600 0.426 0.000 1.098 3194 S CA -0.574 57.806 58.200 0.300 0.000 0.999 3194 S CB 1.622 64.960 63.200 0.230 0.000 1.034 3194 S HN 0.819 nan 8.310 nan 0.000 0.483 3195 S N 2.480 118.403 115.700 0.371 0.000 2.596 3195 S HA 0.683 5.153 4.470 -0.001 0.000 0.318 3195 S C -0.551 174.342 174.600 0.487 0.000 1.097 3195 S CA -0.610 57.843 58.200 0.421 0.000 1.080 3195 S CB 0.107 63.553 63.200 0.411 0.000 0.991 3195 S HN 0.692 nan 8.310 nan 0.000 0.471 3196 V N 2.902 123.009 119.914 0.322 0.000 2.864 3196 V HA 0.992 5.111 4.120 -0.001 0.000 0.314 3196 V C -0.452 175.566 176.094 -0.126 0.000 1.073 3196 V CA -0.733 61.652 62.300 0.142 0.000 0.956 3196 V CB 1.489 33.436 31.823 0.206 0.000 1.023 3196 V HN 0.692 nan 8.190 nan 0.000 0.435 3197 V N 2.898 122.591 119.914 -0.367 0.000 2.888 3197 V HA 0.826 4.946 4.120 -0.001 0.000 0.309 3197 V C -0.149 175.729 176.094 -0.360 0.000 1.114 3197 V CA 0.462 62.468 62.300 -0.491 0.000 0.940 3197 V CB 2.635 33.902 31.823 -0.926 0.000 1.021 3197 V HN 1.421 nan 8.190 nan 0.000 0.426 3198 T N 3.911 118.311 114.554 -0.257 0.000 2.758 3198 T HA 0.769 5.118 4.350 -0.001 0.000 0.285 3198 T C -0.360 174.225 174.700 -0.192 0.000 0.981 3198 T CA -0.259 61.730 62.100 -0.185 0.000 0.965 3198 T CB 1.062 69.878 68.868 -0.088 0.000 0.927 3198 T HN 1.496 nan 8.240 nan 0.000 0.448 3199 V N -0.117 119.676 119.914 -0.202 0.000 3.074 3199 V HA 0.846 4.966 4.120 -0.001 0.000 0.314 3199 V C -3.074 172.976 176.094 -0.073 0.000 1.117 3199 V CA -3.394 58.819 62.300 -0.145 0.000 1.014 3199 V CB 1.390 33.073 31.823 -0.233 0.000 1.057 3199 V HN 0.596 nan 8.190 nan 0.000 0.438 3200 P HA 0.276 nan 4.420 nan 0.000 0.268 3200 P C 0.682 177.987 177.300 0.008 0.000 1.205 3200 P CA 0.221 63.321 63.100 0.000 0.000 0.771 3200 P CB 0.881 32.593 31.700 0.020 0.000 0.858 3201 S N 1.191 116.894 115.700 0.004 0.000 2.383 3201 S HA -0.128 4.341 4.470 -0.001 0.000 0.227 3201 S C 1.789 176.405 174.600 0.028 0.000 1.026 3201 S CA 1.714 59.920 58.200 0.010 0.000 0.981 3201 S CB -0.709 62.494 63.200 0.005 0.000 0.818 3201 S HN 0.685 nan 8.310 nan 0.000 0.472 3202 S N 0.789 116.506 115.700 0.028 0.000 2.507 3202 S HA 0.028 4.497 4.470 -0.001 0.000 0.235 3202 S C 1.687 176.316 174.600 0.048 0.000 0.988 3202 S CA 0.963 59.182 58.200 0.032 0.000 0.944 3202 S CB -0.308 62.906 63.200 0.023 0.000 0.762 3202 S HN 0.365 nan 8.310 nan 0.000 0.526 3203 S N 0.790 116.532 115.700 0.070 0.000 2.461 3203 S HA 0.234 4.704 4.470 -0.001 0.000 0.228 3203 S C 0.601 175.291 174.600 0.150 0.000 1.005 3203 S CA -0.294 57.973 58.200 0.111 0.000 0.942 3203 S CB -0.648 62.656 63.200 0.174 0.000 0.776 3203 S HN 0.582 nan 8.310 nan 0.000 0.514 3204 L N 1.636 122.940 121.223 0.134 0.000 2.418 3204 L HA 0.419 4.759 4.340 -0.001 0.000 0.274 3204 L C 1.525 178.445 176.870 0.083 0.000 1.135 3204 L CA 0.333 55.252 54.840 0.133 0.000 0.870 3204 L CB 0.377 42.490 42.059 0.090 0.000 1.154 3204 L HN 0.426 nan 8.230 nan 0.000 0.462 3205 G N 1.677 110.523 108.800 0.077 0.000 2.253 3205 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.209 3205 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.209 3205 G C 0.620 175.538 174.900 0.030 0.000 0.997 3205 G CA 0.424 45.552 45.100 0.047 0.000 0.640 3205 G HN 0.621 nan 8.290 nan 0.000 0.496 3206 T N -1.107 113.462 114.554 0.025 0.000 3.174 3206 T HA 0.327 4.677 4.350 -0.001 0.000 0.252 3206 T C 0.760 175.438 174.700 -0.036 0.000 0.984 3206 T CA 1.634 63.734 62.100 -0.000 0.000 1.113 3206 T CB 0.133 69.003 68.868 0.003 0.000 1.088 3206 T HN 0.447 nan 8.240 nan 0.000 0.442 3207 Q N 3.179 122.942 119.800 -0.063 0.000 2.278 3207 Q HA 0.451 4.790 4.340 -0.001 0.000 0.257 3207 Q C -0.283 175.506 176.000 -0.351 0.000 0.928 3207 Q CA -0.330 55.347 55.803 -0.210 0.000 0.932 3207 Q CB 1.157 29.741 28.738 -0.256 0.000 1.221 3207 Q HN 0.520 nan 8.270 nan 0.000 0.434 3208 T N 1.471 115.831 114.554 -0.323 0.000 2.913 3208 T HA 0.522 4.872 4.350 -0.001 0.000 0.287 3208 T C -0.709 173.738 174.700 -0.421 0.000 1.008 3208 T CA -0.377 61.585 62.100 -0.230 0.000 1.067 3208 T CB 0.485 69.309 68.868 -0.074 0.000 0.996 3208 T HN 0.475 nan 8.240 nan 0.000 0.513 3209 Y N 0.892 121.260 120.300 0.114 0.000 2.326 3209 Y HA 0.567 5.117 4.550 -0.001 0.000 0.329 3209 Y C -0.117 175.921 175.900 0.230 0.000 0.973 3209 Y CA -1.219 57.001 58.100 0.200 0.000 1.162 3209 Y CB 1.299 39.888 38.460 0.216 0.000 1.147 3209 Y HN 0.568 nan 8.280 nan 0.000 0.456 3210 I N 4.022 124.778 120.570 0.311 0.000 2.406 3210 I HA 0.401 4.571 4.170 -0.001 0.000 0.290 3210 I C -0.287 175.811 176.117 -0.032 0.000 0.999 3210 I CA -0.937 60.441 61.300 0.130 0.000 1.124 3210 I CB 1.193 39.219 38.000 0.043 0.000 1.289 3210 I HN 0.670 nan 8.210 nan 0.000 0.441 3211 c N 3.749 122.131 118.600 -0.364 0.000 2.350 3211 c HA 0.583 5.152 4.570 -0.001 0.000 0.348 3211 c C -0.269 173.516 174.090 -0.508 0.000 1.260 3211 c CA -0.688 55.076 56.329 -0.942 0.000 1.966 3211 c CB -0.212 41.383 42.510 -1.525 0.000 2.380 3211 c HN 0.850 nan 8.230 nan 0.000 0.535 3212 N N 2.192 120.608 118.700 -0.474 0.000 2.446 3212 N HA 0.566 5.306 4.740 -0.001 0.000 0.265 3212 N C -1.246 174.116 175.510 -0.246 0.000 0.975 3212 N CA -0.552 52.337 53.050 -0.268 0.000 0.928 3212 N CB 1.915 40.295 38.487 -0.178 0.000 1.160 3212 N HN 0.622 nan 8.380 nan 0.000 0.495 3213 V N 2.120 121.914 119.914 -0.199 0.000 2.357 3213 V HA 0.338 4.457 4.120 -0.001 0.000 0.284 3213 V C -0.350 175.668 176.094 -0.126 0.000 1.018 3213 V CA -0.773 61.422 62.300 -0.176 0.000 0.841 3213 V CB 1.003 32.712 31.823 -0.189 0.000 0.991 3213 V HN 0.681 nan 8.190 nan 0.000 0.437 3214 N N 2.495 121.130 118.700 -0.109 0.000 2.417 3214 N HA 0.323 5.063 4.740 -0.001 0.000 0.274 3214 N C -0.770 174.709 175.510 -0.052 0.000 0.987 3214 N CA -0.473 52.532 53.050 -0.074 0.000 0.912 3214 N CB 0.802 39.245 38.487 -0.073 0.000 1.177 3214 N HN 0.799 nan 8.380 nan 0.000 0.490 3215 H N 3.824 122.812 119.070 -0.137 0.000 2.786 3215 H HA 0.180 4.736 4.556 -0.001 0.000 0.284 3215 H C 0.260 175.539 175.328 -0.081 0.000 1.104 3215 H CA -0.283 55.682 56.048 -0.137 0.000 1.339 3215 H CB 0.945 30.609 29.762 -0.162 0.000 1.427 3215 H HN 0.658 nan 8.280 nan 0.000 0.497 3216 K N 4.014 124.218 120.400 -0.328 0.000 2.097 3216 K HA -0.027 4.293 4.320 -0.001 0.000 0.206 3216 K C -1.029 175.413 176.600 -0.263 0.000 1.049 3216 K CA 0.908 57.055 56.287 -0.233 0.000 0.933 3216 K CB -0.284 32.112 32.500 -0.173 0.000 0.717 3216 K HN 0.407 nan 8.250 nan 0.000 0.442 3217 P HA -0.134 nan 4.420 nan 0.000 0.216 3217 P C 0.922 178.169 177.300 -0.088 0.000 1.150 3217 P CA 1.566 64.508 63.100 -0.262 0.000 0.837 3217 P CB 0.046 31.553 31.700 -0.322 0.000 0.786 3218 S N -2.676 113.023 115.700 -0.002 0.000 2.577 3218 S HA 0.112 4.581 4.470 -0.001 0.000 0.219 3218 S C 0.894 175.541 174.600 0.078 0.000 0.962 3218 S CA -0.173 58.114 58.200 0.144 0.000 0.921 3218 S CB -1.112 62.271 63.200 0.306 0.000 0.789 3218 S HN 0.006 nan 8.310 nan 0.000 0.497 3219 N N 1.526 120.234 118.700 0.013 0.000 2.727 3219 N HA -0.162 4.578 4.740 -0.001 0.000 0.249 3219 N C -0.473 175.048 175.510 0.018 0.000 1.048 3219 N CA 1.268 54.317 53.050 -0.002 0.000 0.714 3219 N CB -1.728 36.758 38.487 -0.003 0.000 0.959 3219 N HN 0.720 nan 8.380 nan 0.000 0.544 3220 T N -0.221 114.359 114.554 0.043 0.000 2.918 3220 T HA 0.626 4.976 4.350 -0.001 0.000 0.286 3220 T C -0.680 174.021 174.700 0.003 0.000 1.026 3220 T CA -0.525 61.594 62.100 0.032 0.000 1.031 3220 T CB 1.291 70.191 68.868 0.055 0.000 1.046 3220 T HN 0.268 nan 8.240 nan 0.000 0.479 3221 K N 3.287 123.674 120.400 -0.022 0.000 2.619 3221 K HA 0.588 4.908 4.320 -0.001 0.000 0.251 3221 K C -1.982 174.584 176.600 -0.056 0.000 0.987 3221 K CA -0.648 55.613 56.287 -0.043 0.000 0.844 3221 K CB 1.743 34.220 32.500 -0.038 0.000 1.237 3221 K HN 0.484 nan 8.250 nan 0.000 0.447 3222 V N 2.670 122.536 119.914 -0.080 0.000 2.735 3222 V HA 0.371 4.491 4.120 -0.001 0.000 0.310 3222 V C -1.229 174.802 176.094 -0.106 0.000 1.061 3222 V CA -0.824 61.423 62.300 -0.089 0.000 0.913 3222 V CB 2.113 33.872 31.823 -0.107 0.000 1.005 3222 V HN 0.747 nan 8.190 nan 0.000 0.428 3223 D N 2.734 123.081 120.400 -0.088 0.000 2.404 3223 D HA 0.385 5.025 4.640 -0.001 0.000 0.267 3223 D C -0.434 175.822 176.300 -0.073 0.000 1.194 3223 D CA -0.452 53.492 54.000 -0.093 0.000 0.910 3223 D CB 1.140 41.900 40.800 -0.066 0.000 1.090 3223 D HN 0.313 nan 8.370 nan 0.000 0.511 3224 K N 1.479 121.823 120.400 -0.093 0.000 2.205 3224 K HA 0.304 4.623 4.320 -0.001 0.000 0.279 3224 K C -0.378 176.218 176.600 -0.007 0.000 1.027 3224 K CA -0.629 55.632 56.287 -0.044 0.000 0.932 3224 K CB 0.806 33.279 32.500 -0.045 0.000 1.032 3224 K HN 0.065 nan 8.250 nan 0.000 0.466 3225 K N 3.080 123.502 120.400 0.038 0.000 2.201 3225 K HA 0.333 4.653 4.320 -0.001 0.000 0.278 3225 K C -1.213 175.461 176.600 0.123 0.000 1.027 3225 K CA -0.765 55.572 56.287 0.084 0.000 0.909 3225 K CB 0.900 33.440 32.500 0.068 0.000 1.062 3225 K HN 0.363 nan 8.250 nan 0.000 0.465 3226 V N 4.138 124.166 119.914 0.190 0.000 2.384 3226 V HA 0.346 4.466 4.120 -0.001 0.000 0.287 3226 V C -0.555 175.651 176.094 0.186 0.000 1.020 3226 V CA -0.740 61.679 62.300 0.198 0.000 0.850 3226 V CB 1.252 33.234 31.823 0.264 0.000 0.987 3226 V HN 0.850 nan 8.190 nan 0.000 0.436 3227 E N 4.228 124.509 120.200 0.135 0.000 2.312 3227 E HA 0.585 4.935 4.350 -0.001 0.000 0.267 3227 E C -2.483 174.172 176.600 0.092 0.000 0.894 3227 E CA -1.783 54.687 56.400 0.117 0.000 0.773 3227 E CB 1.918 31.672 29.700 0.090 0.000 1.241 3227 E HN 0.517 nan 8.360 nan 0.000 0.432 3228 P HA 0.000 nan 4.420 nan 0.000 0.216 3228 P CA 0.000 63.136 63.100 0.061 0.000 0.800 3228 P CB 0.000 31.735 31.700 0.059 0.000 0.726