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 2fmy_1_D DATA FIRST_RESID 3002 DATA SEQUENCE ATQMRLTDTN LLEVLNSEEY SGVLKEFREQ RYSKKAILYT PNTERNLVFL DATA SEQUENCE VKSGRVRVYL AYEDKEFTLA ILEAGDIFCT HTRAFIQAME DTTILYTDIR DATA SEQUENCE NFQNIVVEFP AFSLNMVKVL GDLLKNSLTI INGLVFKDAR LRLAEFLVQA DATA SEQUENCE AMDTGLKVPQ GIKLELGLNT EEIALMLGTT RQTVSVLLND FKKMGILERV DATA SEQUENCE NQRTLLLKDL QKLKEFSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3002 A HA 0.000 nan 4.320 nan 0.000 0.244 3002 A C 0.000 177.587 177.584 0.005 0.000 1.274 3002 A CA 0.000 52.037 52.037 0.001 0.000 0.836 3002 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3003 T N 1.273 115.831 114.554 0.007 0.000 2.882 3003 T HA 0.406 4.756 4.350 -0.000 0.000 0.287 3003 T C 0.727 175.433 174.700 0.012 0.000 1.014 3003 T CA 0.241 62.348 62.100 0.011 0.000 1.049 3003 T CB 1.135 70.011 68.868 0.013 0.000 1.001 3003 T HN 0.349 nan 8.240 nan 0.000 0.525 3004 Q N 0.370 120.178 119.800 0.014 0.000 2.488 3004 Q HA 0.137 4.477 4.340 -0.000 0.000 0.211 3004 Q C 1.676 177.685 176.000 0.016 0.000 0.967 3004 Q CA 0.751 56.563 55.803 0.015 0.000 0.926 3004 Q CB -0.126 28.622 28.738 0.016 0.000 0.992 3004 Q HN 0.478 nan 8.270 nan 0.000 0.506 3005 M N 0.824 120.435 119.600 0.018 0.000 2.659 3005 M HA 0.018 4.498 4.480 -0.000 0.000 0.243 3005 M C 0.300 176.612 176.300 0.021 0.000 1.111 3005 M CA 0.460 55.772 55.300 0.021 0.000 1.070 3005 M CB -0.522 32.093 32.600 0.025 0.000 1.525 3005 M HN 0.171 nan 8.290 nan 0.000 0.517 3006 R N 0.888 121.398 120.500 0.016 0.000 2.491 3006 R HA 0.215 4.555 4.340 -0.000 0.000 0.283 3006 R C 0.258 176.567 176.300 0.014 0.000 1.072 3006 R CA -0.065 56.042 56.100 0.013 0.000 1.048 3006 R CB 0.708 31.012 30.300 0.006 0.000 0.983 3006 R HN 0.255 nan 8.270 nan 0.000 0.450 3007 L N 1.381 122.614 121.223 0.016 0.000 2.640 3007 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 3007 L C 0.646 177.523 176.870 0.012 0.000 1.123 3007 L CA 0.061 54.912 54.840 0.017 0.000 0.900 3007 L CB 0.501 42.575 42.059 0.025 0.000 1.146 3007 L HN 0.814 nan 8.230 nan 0.000 0.484 3008 T N -1.910 112.647 114.554 0.005 0.000 2.900 3008 T HA 0.246 4.596 4.350 -0.000 0.000 0.303 3008 T C -0.581 174.113 174.700 -0.010 0.000 1.142 3008 T CA -0.479 61.619 62.100 -0.004 0.000 1.007 3008 T CB 1.956 70.818 68.868 -0.010 0.000 1.156 3008 T HN -0.130 nan 8.240 nan 0.000 0.490 3009 D N 1.767 122.159 120.400 -0.013 0.000 2.340 3009 D HA 0.168 4.808 4.640 -0.000 0.000 0.217 3009 D C 0.582 176.867 176.300 -0.025 0.000 1.081 3009 D CA 0.367 54.358 54.000 -0.015 0.000 0.842 3009 D CB 0.392 41.186 40.800 -0.011 0.000 0.934 3009 D HN 0.641 nan 8.370 nan 0.000 0.511 3010 T N -1.449 113.083 114.554 -0.036 0.000 2.788 3010 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 3010 T C 0.111 174.768 174.700 -0.072 0.000 1.009 3010 T CA -1.031 61.037 62.100 -0.054 0.000 0.949 3010 T CB 1.396 70.225 68.868 -0.064 0.000 0.946 3010 T HN -0.165 nan 8.240 nan 0.000 0.453 3011 N N 2.744 121.403 118.700 -0.068 0.000 2.356 3011 N HA -0.066 4.674 4.740 -0.000 0.000 0.252 3011 N C 1.090 176.525 175.510 -0.125 0.000 1.241 3011 N CA -0.329 52.674 53.050 -0.079 0.000 0.861 3011 N CB 0.784 39.234 38.487 -0.062 0.000 1.075 3011 N HN 0.667 nan 8.380 nan 0.000 0.461 3012 L N 5.490 126.625 121.223 -0.145 0.000 2.127 3012 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 3012 L C 2.051 178.769 176.870 -0.254 0.000 1.089 3012 L CA 1.525 56.224 54.840 -0.236 0.000 0.757 3012 L CB -0.352 41.561 42.059 -0.243 0.000 0.899 3012 L HN 0.684 nan 8.230 nan 0.000 0.434 3013 L N -0.920 120.201 121.223 -0.170 0.000 2.083 3013 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 3013 L C 2.480 179.268 176.870 -0.137 0.000 1.083 3013 L CA 1.439 56.194 54.840 -0.142 0.000 0.752 3013 L CB -0.565 41.442 42.059 -0.087 0.000 0.899 3013 L HN 0.356 nan 8.230 nan 0.000 0.433 3014 E N -0.366 119.756 120.200 -0.129 0.000 2.077 3014 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 3014 E C 2.216 178.716 176.600 -0.166 0.000 0.989 3014 E CA 1.376 57.706 56.400 -0.117 0.000 0.800 3014 E CB -0.069 29.575 29.700 -0.095 0.000 0.746 3014 E HN 0.313 nan 8.360 nan 0.000 0.452 3015 V N 1.136 120.893 119.914 -0.261 0.000 2.379 3015 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 3015 V C 2.227 177.994 176.094 -0.546 0.000 1.044 3015 V CA 1.109 63.146 62.300 -0.438 0.000 1.036 3015 V CB -0.313 31.165 31.823 -0.576 0.000 0.664 3015 V HN 0.189 nan 8.190 nan 0.000 0.453 3016 L N 0.551 121.532 121.223 -0.405 0.000 2.156 3016 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 3016 L C 1.978 178.825 176.870 -0.039 0.000 1.095 3016 L CA 1.744 56.468 54.840 -0.194 0.000 0.770 3016 L CB -0.723 41.225 42.059 -0.187 0.000 0.914 3016 L HN 0.289 nan 8.230 nan 0.000 0.439 3017 N N -0.556 118.101 118.700 -0.071 0.000 2.463 3017 N HA 0.007 4.747 4.740 -0.000 0.000 0.181 3017 N C 0.568 176.081 175.510 0.004 0.000 1.078 3017 N CA 0.656 53.695 53.050 -0.019 0.000 0.902 3017 N CB -0.028 38.441 38.487 -0.030 0.000 0.970 3017 N HN 0.457 nan 8.380 nan 0.000 0.451 3018 S N 0.602 116.296 115.700 -0.011 0.000 2.572 3018 S HA 0.112 4.582 4.470 -0.000 0.000 0.279 3018 S C 0.516 175.172 174.600 0.094 0.000 1.341 3018 S CA -0.398 57.816 58.200 0.024 0.000 1.043 3018 S CB 1.033 64.230 63.200 -0.005 0.000 0.887 3018 S HN 0.075 nan 8.310 nan 0.000 0.516 3019 E N 1.270 121.521 120.200 0.084 0.000 2.379 3019 E HA 0.051 4.401 4.350 -0.000 0.000 0.209 3019 E C 0.436 177.115 176.600 0.131 0.000 1.284 3019 E CA 0.155 56.613 56.400 0.097 0.000 1.333 3019 E CB -0.154 29.586 29.700 0.066 0.000 1.307 3019 E HN 0.761 nan 8.360 nan 0.000 0.441 3020 E N -0.861 119.462 120.200 0.206 0.000 2.603 3020 E HA 0.032 4.382 4.350 -0.000 0.000 0.224 3020 E C -0.173 176.666 176.600 0.397 0.000 0.896 3020 E CA 0.028 56.584 56.400 0.261 0.000 1.224 3020 E CB 0.583 30.437 29.700 0.257 0.000 1.206 3020 E HN 0.237 nan 8.360 nan 0.000 0.576 3021 Y N 0.677 121.063 120.300 0.143 0.000 2.833 3021 Y HA 0.236 4.786 4.550 -0.000 0.000 0.339 3021 Y C 1.661 177.583 175.900 0.037 0.000 1.032 3021 Y CA -0.296 57.866 58.100 0.103 0.000 1.450 3021 Y CB 0.652 39.144 38.460 0.055 0.000 1.296 3021 Y HN -0.061 nan 8.280 nan 0.000 0.535 3022 S N -0.615 115.181 115.700 0.160 0.000 2.395 3022 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 3022 S C 2.291 176.931 174.600 0.067 0.000 1.027 3022 S CA 1.404 59.668 58.200 0.106 0.000 0.965 3022 S CB -0.139 63.118 63.200 0.096 0.000 0.812 3022 S HN 0.696 nan 8.310 nan 0.000 0.482 3023 G N 0.581 109.408 108.800 0.044 0.000 2.551 3023 G HA2 0.002 3.962 3.960 -0.000 0.000 0.216 3023 G HA3 0.002 3.962 3.960 -0.000 0.000 0.216 3023 G C 1.357 176.234 174.900 -0.038 0.000 1.137 3023 G CA 0.871 45.983 45.100 0.020 0.000 0.798 3023 G HN 0.549 nan 8.290 nan 0.000 0.536 3024 V N -0.999 118.836 119.914 -0.132 0.000 2.649 3024 V HA 0.124 4.244 4.120 -0.000 0.000 0.248 3024 V C 2.501 178.711 176.094 0.193 0.000 1.054 3024 V CA 0.748 62.973 62.300 -0.124 0.000 1.073 3024 V CB -0.581 30.988 31.823 -0.423 0.000 0.699 3024 V HN 0.180 nan 8.190 nan 0.000 0.463 3025 L N 0.919 122.264 121.223 0.203 0.000 2.042 3025 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 3025 L C 2.427 179.453 176.870 0.261 0.000 1.076 3025 L CA 1.955 56.956 54.840 0.268 0.000 0.749 3025 L CB -0.790 41.353 42.059 0.140 0.000 0.893 3025 L HN 0.238 nan 8.230 nan 0.000 0.432 3026 K N -0.576 119.905 120.400 0.135 0.000 2.515 3026 K HA -0.097 4.223 4.320 -0.000 0.000 0.196 3026 K C 1.444 178.064 176.600 0.033 0.000 1.038 3026 K CA 0.537 56.869 56.287 0.075 0.000 0.967 3026 K CB -0.007 32.515 32.500 0.038 0.000 0.780 3026 K HN 0.361 nan 8.250 nan 0.000 0.483 3027 E N -0.130 120.080 120.200 0.017 0.000 2.435 3027 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 3027 E C -0.166 176.242 176.600 -0.319 0.000 1.029 3027 E CA 0.479 56.767 56.400 -0.185 0.000 0.865 3027 E CB 0.143 29.650 29.700 -0.322 0.000 0.833 3027 E HN 0.129 nan 8.360 nan 0.000 0.510 3028 F N 1.132 121.055 119.950 -0.044 0.000 2.421 3028 F HA 0.339 4.865 4.527 -0.000 0.000 0.337 3028 F C 1.032 176.730 175.800 -0.171 0.000 1.105 3028 F CA -0.682 57.267 58.000 -0.085 0.000 1.049 3028 F CB 1.088 40.096 39.000 0.013 0.000 1.139 3028 F HN -0.422 nan 8.300 nan 0.000 0.479 3029 R N 1.371 121.721 120.500 -0.251 0.000 2.536 3029 R HA 0.394 4.734 4.340 -0.000 0.000 0.279 3029 R C -0.674 175.500 176.300 -0.210 0.000 1.001 3029 R CA -0.939 54.949 56.100 -0.354 0.000 1.027 3029 R CB 1.576 31.465 30.300 -0.684 0.000 1.096 3029 R HN 0.632 nan 8.270 nan 0.000 0.502 3030 E N 1.614 121.811 120.200 -0.005 0.000 2.179 3030 E HA 0.137 4.487 4.350 -0.000 0.000 0.275 3030 E C -1.322 175.395 176.600 0.194 0.000 0.945 3030 E CA -0.641 55.832 56.400 0.122 0.000 0.792 3030 E CB 1.534 31.282 29.700 0.080 0.000 1.125 3030 E HN 0.312 nan 8.360 nan 0.000 0.397 3031 Q N 3.159 123.096 119.800 0.229 0.000 2.315 3031 Q HA 0.362 4.702 4.340 -0.000 0.000 0.273 3031 Q C -1.722 174.256 176.000 -0.038 0.000 1.053 3031 Q CA -0.579 55.274 55.803 0.084 0.000 0.817 3031 Q CB 1.410 30.212 28.738 0.108 0.000 1.326 3031 Q HN 0.481 nan 8.270 nan 0.000 0.423 3032 R N 2.477 122.859 120.500 -0.197 0.000 2.532 3032 R HA 0.601 4.941 4.340 -0.000 0.000 0.295 3032 R C -0.982 175.082 176.300 -0.393 0.000 0.968 3032 R CA -0.649 55.357 56.100 -0.157 0.000 0.916 3032 R CB 1.444 31.702 30.300 -0.070 0.000 1.124 3032 R HN 0.572 nan 8.270 nan 0.000 0.463 3033 Y N -0.383 119.893 120.300 -0.040 0.000 2.462 3033 Y HA 0.300 4.850 4.550 0.000 0.000 0.346 3033 Y C 0.252 176.127 175.900 -0.042 0.000 0.976 3033 Y CA -0.636 57.427 58.100 -0.063 0.000 1.044 3033 Y CB 2.448 40.846 38.460 -0.104 0.000 1.230 3033 Y HN 0.515 nan 8.280 nan 0.000 0.455 3034 S N 1.502 117.269 115.700 0.110 0.000 2.652 3034 S HA 0.218 4.688 4.470 -0.000 0.000 0.270 3034 S C -0.308 174.323 174.600 0.050 0.000 1.243 3034 S CA -0.990 57.243 58.200 0.055 0.000 0.999 3034 S CB 0.656 63.871 63.200 0.025 0.000 0.973 3034 S HN 0.508 nan 8.310 nan 0.000 0.544 3035 K N 1.078 121.492 120.400 0.023 0.000 2.524 3035 K HA -0.059 4.261 4.320 -0.000 0.000 0.279 3035 K C 0.055 176.654 176.600 -0.003 0.000 0.993 3035 K CA 0.417 56.708 56.287 0.006 0.000 1.030 3035 K CB 0.120 32.618 32.500 -0.003 0.000 0.891 3035 K HN 0.482 nan 8.250 nan 0.000 0.488 3036 K N -0.812 119.577 120.400 -0.018 0.000 3.584 3036 K HA -0.209 4.111 4.320 -0.000 0.000 0.300 3036 K C -0.316 176.274 176.600 -0.016 0.000 1.285 3036 K CA 1.445 57.714 56.287 -0.030 0.000 1.008 3036 K CB -2.202 30.278 32.500 -0.033 0.000 1.271 3036 K HN 0.750 nan 8.250 nan 0.000 0.447 3037 A N 1.511 124.332 122.820 0.001 0.000 2.477 3037 A HA 0.391 4.711 4.320 -0.000 0.000 0.246 3037 A C 0.665 178.226 177.584 -0.038 0.000 1.078 3037 A CA -0.074 51.971 52.037 0.013 0.000 0.770 3037 A CB -0.145 18.906 19.000 0.085 0.000 1.011 3037 A HN 0.258 nan 8.150 nan 0.000 0.494 3038 I N 3.770 124.327 120.570 -0.022 0.000 2.347 3038 I HA 0.021 4.191 4.170 -0.000 0.000 0.294 3038 I C 0.743 176.725 176.117 -0.224 0.000 1.090 3038 I CA -0.339 60.939 61.300 -0.037 0.000 1.314 3038 I CB 0.583 38.631 38.000 0.080 0.000 1.423 3038 I HN 0.657 nan 8.210 nan 0.000 0.503 3039 L N 7.447 128.365 121.223 -0.509 0.000 1.994 3039 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 3039 L C -0.170 176.053 176.870 -1.078 0.000 1.071 3039 L CA 1.763 55.912 54.840 -1.151 0.000 0.745 3039 L CB -0.415 40.781 42.059 -1.440 0.000 0.892 3039 L HN 0.450 nan 8.230 nan 0.000 0.431 3040 Y N -2.176 118.016 120.300 -0.180 0.000 2.504 3040 Y HA 0.445 4.995 4.550 0.000 0.000 0.344 3040 Y C 0.303 176.127 175.900 -0.127 0.000 1.023 3040 Y CA -1.791 56.233 58.100 -0.127 0.000 1.020 3040 Y CB 0.996 39.383 38.460 -0.121 0.000 1.282 3040 Y HN -0.160 nan 8.280 nan 0.000 0.454 3041 T N -0.062 114.476 114.554 -0.027 0.000 2.902 3041 T HA 0.504 4.854 4.350 -0.000 0.000 0.280 3041 T C -2.766 171.697 174.700 -0.395 0.000 0.992 3041 T CA -2.387 59.499 62.100 -0.357 0.000 1.015 3041 T CB 1.321 70.055 68.868 -0.223 0.000 1.044 3041 T HN 0.286 nan 8.240 nan 0.000 0.520 3042 P HA 0.076 nan 4.420 nan 0.000 0.264 3042 P C -0.278 176.896 177.300 -0.210 0.000 1.193 3042 P CA 0.023 62.891 63.100 -0.388 0.000 0.763 3042 P CB -0.023 31.416 31.700 -0.435 0.000 0.810 3043 N N -0.286 118.335 118.700 -0.133 0.000 2.727 3043 N HA -0.111 4.629 4.740 -0.000 0.000 0.251 3043 N C -0.432 175.038 175.510 -0.067 0.000 1.040 3043 N CA 1.001 54.004 53.050 -0.078 0.000 0.712 3043 N CB -2.113 36.338 38.487 -0.060 0.000 0.912 3043 N HN 0.449 nan 8.380 nan 0.000 0.545 3044 T N -0.068 114.445 114.554 -0.069 0.000 2.908 3044 T HA -0.028 4.322 4.350 -0.000 0.000 0.325 3044 T C 1.754 176.436 174.700 -0.030 0.000 1.092 3044 T CA -0.017 62.060 62.100 -0.039 0.000 1.125 3044 T CB 1.002 69.855 68.868 -0.024 0.000 1.016 3044 T HN 0.188 nan 8.240 nan 0.000 0.550 3045 E N 0.915 121.106 120.200 -0.014 0.000 2.038 3045 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 3045 E C 0.769 177.361 176.600 -0.013 0.000 1.000 3045 E CA 1.201 57.594 56.400 -0.011 0.000 0.803 3045 E CB 0.004 29.703 29.700 -0.002 0.000 0.750 3045 E HN 0.408 nan 8.360 nan 0.000 0.448 3046 R N 1.762 122.256 120.500 -0.010 0.000 2.421 3046 R HA 0.080 4.420 4.340 -0.000 0.000 0.305 3046 R C -0.221 176.052 176.300 -0.045 0.000 1.039 3046 R CA -0.096 55.995 56.100 -0.015 0.000 1.003 3046 R CB 0.082 30.379 30.300 -0.005 0.000 0.959 3046 R HN 0.035 nan 8.270 nan 0.000 0.427 3047 N N 4.688 123.374 118.700 -0.025 0.000 2.546 3047 N HA 0.206 4.946 4.740 -0.000 0.000 0.238 3047 N C -1.366 174.143 175.510 -0.002 0.000 0.984 3047 N CA -0.531 52.510 53.050 -0.016 0.000 0.935 3047 N CB 0.534 39.021 38.487 0.000 0.000 1.122 3047 N HN 0.405 nan 8.380 nan 0.000 0.510 3048 L N 0.641 121.837 121.223 -0.045 0.000 2.350 3048 L HA 0.748 5.088 4.340 -0.000 0.000 0.260 3048 L C -0.859 175.988 176.870 -0.039 0.000 1.015 3048 L CA -1.075 53.767 54.840 0.003 0.000 0.821 3048 L CB 1.383 43.488 42.059 0.077 0.000 1.370 3048 L HN -0.085 nan 8.230 nan 0.000 0.416 3049 V N 2.365 122.256 119.914 -0.039 0.000 2.398 3049 V HA 0.624 4.744 4.120 -0.000 0.000 0.286 3049 V C -0.354 175.777 176.094 0.062 0.000 1.026 3049 V CA -0.161 62.007 62.300 -0.220 0.000 0.868 3049 V CB 0.966 32.361 31.823 -0.713 0.000 0.982 3049 V HN 0.758 nan 8.190 nan 0.000 0.443 3050 F N 4.868 124.816 119.950 -0.004 0.000 2.598 3050 F HA 0.956 5.483 4.527 -0.000 0.000 0.327 3050 F C -1.155 174.734 175.800 0.148 0.000 1.057 3050 F CA -1.605 56.505 58.000 0.183 0.000 0.957 3050 F CB 1.780 40.942 39.000 0.269 0.000 1.278 3050 F HN 0.386 nan 8.300 nan 0.000 0.484 3051 L N 2.406 123.840 121.223 0.352 0.000 2.436 3051 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 3051 L C -1.547 175.483 176.870 0.266 0.000 0.974 3051 L CA -0.750 54.188 54.840 0.163 0.000 0.826 3051 L CB 2.074 44.150 42.059 0.028 0.000 1.291 3051 L HN 0.637 nan 8.230 nan 0.000 0.406 3052 V N 5.870 125.916 119.914 0.219 0.000 2.446 3052 V HA 0.157 4.277 4.120 -0.000 0.000 0.276 3052 V C 1.280 177.438 176.094 0.107 0.000 1.030 3052 V CA 0.016 62.437 62.300 0.202 0.000 1.033 3052 V CB 0.605 32.530 31.823 0.171 0.000 0.993 3052 V HN 0.938 nan 8.190 nan 0.000 0.477 3053 K N 2.855 123.318 120.400 0.106 0.000 2.128 3053 K HA 0.121 4.441 4.320 -0.000 0.000 0.202 3053 K C 0.777 177.406 176.600 0.049 0.000 1.050 3053 K CA 0.638 56.959 56.287 0.057 0.000 0.966 3053 K CB 0.433 32.969 32.500 0.060 0.000 0.759 3053 K HN 0.621 nan 8.250 nan 0.000 0.454 3054 S N -1.416 114.324 115.700 0.066 0.000 2.537 3054 S HA 0.567 5.037 4.470 -0.000 0.000 0.270 3054 S C -0.880 173.757 174.600 0.060 0.000 1.142 3054 S CA 0.023 58.254 58.200 0.051 0.000 0.870 3054 S CB 1.638 64.863 63.200 0.042 0.000 1.112 3054 S HN 0.739 nan 8.310 nan 0.000 0.466 3055 G N 3.190 112.017 108.800 0.045 0.000 2.627 3055 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.214 3055 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.214 3055 G C -1.278 173.647 174.900 0.041 0.000 1.331 3055 G CA -0.687 44.439 45.100 0.042 0.000 0.891 3055 G HN 0.839 nan 8.290 nan 0.000 0.539 3056 R N -1.375 119.145 120.500 0.034 0.000 2.628 3056 R HA 0.644 4.984 4.340 -0.000 0.000 0.288 3056 R C -1.030 175.287 176.300 0.027 0.000 0.980 3056 R CA -0.805 55.312 56.100 0.029 0.000 0.891 3056 R CB 2.570 32.877 30.300 0.012 0.000 1.188 3056 R HN 0.540 nan 8.270 nan 0.000 0.450 3057 V N 2.847 122.785 119.914 0.040 0.000 2.531 3057 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 3057 V C -0.325 175.791 176.094 0.037 0.000 1.034 3057 V CA -0.852 61.474 62.300 0.044 0.000 0.865 3057 V CB 1.855 33.743 31.823 0.108 0.000 0.995 3057 V HN 0.613 nan 8.190 nan 0.000 0.424 3058 R N 3.398 123.920 120.500 0.037 0.000 2.221 3058 R HA 0.628 4.968 4.340 -0.000 0.000 0.327 3058 R C -1.154 175.257 176.300 0.184 0.000 1.033 3058 R CA -0.311 55.822 56.100 0.056 0.000 0.887 3058 R CB 1.323 31.601 30.300 -0.037 0.000 1.057 3058 R HN 0.562 nan 8.270 nan 0.000 0.455 3059 V N 6.785 126.759 119.914 0.099 0.000 2.383 3059 V HA 0.359 4.479 4.120 -0.000 0.000 0.275 3059 V C -0.881 175.354 176.094 0.234 0.000 1.036 3059 V CA -0.393 61.953 62.300 0.076 0.000 0.889 3059 V CB 0.626 32.264 31.823 -0.308 0.000 0.985 3059 V HN 0.766 nan 8.190 nan 0.000 0.459 3060 Y N 3.369 123.711 120.300 0.069 0.000 2.609 3060 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 3060 Y C -1.308 174.684 175.900 0.153 0.000 1.129 3060 Y CA -1.937 56.223 58.100 0.100 0.000 1.040 3060 Y CB 1.152 39.646 38.460 0.057 0.000 1.310 3060 Y HN 0.399 nan 8.280 nan 0.000 0.460 3061 L N 2.972 124.305 121.223 0.183 0.000 2.334 3061 L HA 0.880 5.220 4.340 -0.000 0.000 0.277 3061 L C -0.078 176.748 176.870 -0.074 0.000 1.075 3061 L CA -1.060 53.796 54.840 0.027 0.000 0.804 3061 L CB 1.553 43.697 42.059 0.141 0.000 1.174 3061 L HN 0.915 nan 8.230 nan 0.000 0.438 3062 A N 3.050 125.675 122.820 -0.324 0.000 2.335 3062 A HA 0.738 5.058 4.320 -0.000 0.000 0.304 3062 A C -1.415 175.859 177.584 -0.517 0.000 1.118 3062 A CA -0.371 51.454 52.037 -0.353 0.000 0.757 3062 A CB 0.586 19.252 19.000 -0.556 0.000 1.188 3062 A HN 0.577 nan 8.150 nan 0.000 0.460 3063 Y N 0.277 120.575 120.300 -0.003 0.000 2.602 3063 Y HA 0.399 4.949 4.550 0.000 0.000 0.330 3063 Y C 1.352 177.234 175.900 -0.029 0.000 1.114 3063 Y CA -0.665 57.441 58.100 0.010 0.000 1.182 3063 Y CB 1.370 39.847 38.460 0.028 0.000 1.305 3063 Y HN 0.795 nan 8.280 nan 0.000 0.502 3064 E N 0.107 120.401 120.200 0.158 0.000 2.150 3064 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 3064 E C 0.641 177.266 176.600 0.041 0.000 0.985 3064 E CA 1.479 57.918 56.400 0.066 0.000 0.814 3064 E CB 0.132 29.869 29.700 0.061 0.000 0.752 3064 E HN 0.623 nan 8.360 nan 0.000 0.466 3065 D N 0.326 120.761 120.400 0.059 0.000 2.197 3065 D HA -0.010 4.629 4.640 -0.000 0.000 0.212 3065 D C 0.695 176.985 176.300 -0.017 0.000 0.963 3065 D CA 0.968 54.976 54.000 0.014 0.000 0.864 3065 D CB 0.297 41.101 40.800 0.007 0.000 1.009 3065 D HN 0.176 nan 8.370 nan 0.000 0.479 3066 K N -0.006 120.392 120.400 -0.003 0.000 2.439 3066 K HA 0.649 4.969 4.320 -0.000 0.000 0.260 3066 K C -0.827 175.709 176.600 -0.107 0.000 1.032 3066 K CA -0.789 55.428 56.287 -0.118 0.000 0.882 3066 K CB 2.395 34.736 32.500 -0.265 0.000 1.420 3066 K HN -0.276 nan 8.250 nan 0.000 0.455 3067 E N 0.372 120.423 120.200 -0.248 0.000 2.293 3067 E HA 0.411 4.761 4.350 -0.000 0.000 0.270 3067 E C -1.686 174.739 176.600 -0.291 0.000 0.879 3067 E CA -0.771 55.540 56.400 -0.149 0.000 0.756 3067 E CB 2.049 31.730 29.700 -0.031 0.000 1.208 3067 E HN 0.362 nan 8.360 nan 0.000 0.428 3068 F N 0.928 121.013 119.950 0.224 0.000 2.460 3068 F HA 0.254 4.781 4.527 -0.000 0.000 0.341 3068 F C 0.318 176.234 175.800 0.192 0.000 1.130 3068 F CA -0.840 57.280 58.000 0.200 0.000 0.962 3068 F CB 1.931 41.069 39.000 0.230 0.000 1.171 3068 F HN 0.198 nan 8.300 nan 0.000 0.436 3069 T N 4.921 119.659 114.554 0.307 0.000 2.853 3069 T HA 0.161 4.511 4.350 -0.000 0.000 0.298 3069 T C 1.360 176.182 174.700 0.203 0.000 0.978 3069 T CA 0.070 62.303 62.100 0.222 0.000 1.152 3069 T CB 0.610 69.549 68.868 0.118 0.000 0.914 3069 T HN 0.538 nan 8.240 nan 0.000 0.539 3070 L N 1.958 123.280 121.223 0.164 0.000 2.357 3070 L HA 0.474 4.814 4.340 -0.000 0.000 0.211 3070 L C 1.094 177.988 176.870 0.040 0.000 1.075 3070 L CA 0.066 54.967 54.840 0.100 0.000 0.830 3070 L CB -0.012 42.096 42.059 0.083 0.000 0.996 3070 L HN 0.714 nan 8.230 nan 0.000 0.467 3071 A N -0.126 122.702 122.820 0.014 0.000 2.583 3071 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 3071 A C -1.666 175.902 177.584 -0.026 0.000 1.045 3071 A CA -0.486 51.535 52.037 -0.025 0.000 0.672 3071 A CB 0.821 19.764 19.000 -0.095 0.000 1.283 3071 A HN -0.006 nan 8.150 nan 0.000 0.419 3072 I N 1.615 122.174 120.570 -0.018 0.000 2.382 3072 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 3072 I C -0.655 175.453 176.117 -0.015 0.000 1.002 3072 I CA -0.289 61.004 61.300 -0.012 0.000 1.135 3072 I CB 1.468 39.467 38.000 -0.001 0.000 1.288 3072 I HN 0.518 nan 8.210 nan 0.000 0.448 3073 L N 6.879 128.096 121.223 -0.011 0.000 2.305 3073 L HA 0.463 4.803 4.340 -0.000 0.000 0.281 3073 L C 0.222 177.112 176.870 0.034 0.000 1.085 3073 L CA -0.278 54.567 54.840 0.008 0.000 0.813 3073 L CB 0.547 42.626 42.059 0.033 0.000 1.157 3073 L HN 0.600 nan 8.230 nan 0.000 0.436 3074 E N 1.413 121.629 120.200 0.028 0.000 2.396 3074 E HA 0.599 4.949 4.350 -0.000 0.000 0.251 3074 E C -0.583 176.037 176.600 0.033 0.000 0.949 3074 E CA -1.262 55.156 56.400 0.030 0.000 0.834 3074 E CB 1.371 31.080 29.700 0.015 0.000 1.309 3074 E HN 0.646 nan 8.360 nan 0.000 0.405 3075 A N 0.222 123.058 122.820 0.027 0.000 2.580 3075 A HA 0.321 4.641 4.320 -0.000 0.000 0.244 3075 A C 1.106 178.690 177.584 0.000 0.000 1.045 3075 A CA 1.245 53.294 52.037 0.020 0.000 0.761 3075 A CB -1.046 17.960 19.000 0.010 0.000 0.962 3075 A HN 0.851 nan 8.150 nan 0.000 0.512 3076 G N 2.170 110.966 108.800 -0.007 0.000 2.175 3076 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 3076 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 3076 G C -0.165 174.720 174.900 -0.026 0.000 0.982 3076 G CA 0.260 45.337 45.100 -0.038 0.000 0.641 3076 G HN 0.822 nan 8.290 nan 0.000 0.527 3077 D N 0.420 120.822 120.400 0.003 0.000 2.210 3077 D HA 0.592 5.232 4.640 -0.000 0.000 0.249 3077 D C 0.645 176.938 176.300 -0.012 0.000 1.078 3077 D CA -0.034 53.968 54.000 0.004 0.000 0.875 3077 D CB 1.388 42.193 40.800 0.009 0.000 1.175 3077 D HN 0.304 nan 8.370 nan 0.000 0.440 3078 I N 2.167 122.726 120.570 -0.018 0.000 2.392 3078 I HA 0.390 4.560 4.170 -0.000 0.000 0.295 3078 I C -0.330 175.704 176.117 -0.138 0.000 0.985 3078 I CA -0.558 60.686 61.300 -0.094 0.000 1.221 3078 I CB 0.920 38.931 38.000 0.019 0.000 1.366 3078 I HN 0.199 nan 8.210 nan 0.000 0.467 3079 F N 5.273 124.767 119.950 -0.761 0.000 2.950 3079 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 3079 F C -0.671 174.613 175.800 -0.859 0.000 1.197 3079 F CA -0.859 56.683 58.000 -0.763 0.000 0.954 3079 F CB 1.368 39.968 39.000 -0.668 0.000 1.442 3079 F HN 0.647 nan 8.300 nan 0.000 0.509 3080 C N -1.199 117.454 119.300 -1.078 0.000 3.340 3080 C HA 0.701 5.161 4.460 -0.000 0.000 0.333 3080 C C 0.426 175.096 174.990 -0.532 0.000 1.464 3080 C CA 0.247 58.829 59.018 -0.727 0.000 1.337 3080 C CB 1.168 28.324 27.740 -0.973 0.000 1.740 3080 C HN 1.027 nan 8.230 nan 0.000 0.450 3081 T N -2.578 111.698 114.554 -0.465 0.000 3.092 3081 T HA 0.216 4.566 4.350 -0.000 0.000 0.258 3081 T C 0.806 175.353 174.700 -0.256 0.000 1.031 3081 T CA 0.686 62.554 62.100 -0.387 0.000 0.925 3081 T CB -0.872 67.666 68.868 -0.550 0.000 1.036 3081 T HN 1.005 nan 8.240 nan 0.000 0.544 3082 H N 0.619 119.545 119.070 -0.240 0.000 2.550 3082 H HA 0.353 4.909 4.556 -0.000 0.000 0.304 3082 H C 0.038 175.274 175.328 -0.152 0.000 1.086 3082 H CA -0.272 55.670 56.048 -0.175 0.000 1.089 3082 H CB -0.414 29.257 29.762 -0.151 0.000 1.528 3082 H HN 0.413 nan 8.280 nan 0.000 0.539 3083 T N -1.933 112.527 114.554 -0.157 0.000 2.942 3083 T HA 0.348 4.698 4.350 -0.000 0.000 0.289 3083 T C 0.835 175.507 174.700 -0.046 0.000 1.044 3083 T CA -1.088 60.972 62.100 -0.067 0.000 1.023 3083 T CB 2.453 71.302 68.868 -0.033 0.000 1.123 3083 T HN 0.275 nan 8.240 nan 0.000 0.512 3084 R N 0.259 120.748 120.500 -0.019 0.000 2.328 3084 R HA 0.364 4.704 4.340 -0.000 0.000 0.206 3084 R C 0.776 177.024 176.300 -0.086 0.000 0.990 3084 R CA 0.042 56.110 56.100 -0.053 0.000 1.085 3084 R CB -0.376 29.920 30.300 -0.006 0.000 0.998 3084 R HN 0.731 nan 8.270 nan 0.000 0.484 3085 A N 0.269 123.060 122.820 -0.049 0.000 2.306 3085 A HA 0.527 4.847 4.320 -0.000 0.000 0.330 3085 A C -0.610 176.860 177.584 -0.190 0.000 1.146 3085 A CA -0.593 51.414 52.037 -0.050 0.000 0.827 3085 A CB 0.458 19.506 19.000 0.080 0.000 1.178 3085 A HN 0.102 nan 8.150 nan 0.000 0.490 3086 F N 0.128 119.854 119.950 -0.373 0.000 2.371 3086 F HA 0.541 5.068 4.527 -0.000 0.000 0.329 3086 F C 0.333 175.977 175.800 -0.260 0.000 1.107 3086 F CA 0.233 57.953 58.000 -0.465 0.000 1.137 3086 F CB 1.232 39.620 39.000 -1.018 0.000 1.214 3086 F HN 0.265 nan 8.300 nan 0.000 0.536 3087 I N 2.484 123.149 120.570 0.158 0.000 2.447 3087 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 3087 I C -0.876 175.331 176.117 0.150 0.000 1.023 3087 I CA -0.546 60.879 61.300 0.209 0.000 1.083 3087 I CB 1.820 39.979 38.000 0.266 0.000 1.245 3087 I HN 0.512 nan 8.210 nan 0.000 0.434 3088 Q N 4.907 124.825 119.800 0.198 0.000 2.331 3088 Q HA 0.712 5.052 4.340 -0.000 0.000 0.272 3088 Q C -1.261 174.726 176.000 -0.022 0.000 1.062 3088 Q CA -0.803 55.045 55.803 0.077 0.000 0.806 3088 Q CB 2.653 31.488 28.738 0.161 0.000 1.312 3088 Q HN 0.802 nan 8.270 nan 0.000 0.431 3089 A N 4.324 127.094 122.820 -0.083 0.000 2.409 3089 A HA 0.239 4.559 4.320 -0.000 0.000 0.267 3089 A C 0.478 178.042 177.584 -0.034 0.000 1.127 3089 A CA -0.135 51.870 52.037 -0.054 0.000 0.795 3089 A CB 0.087 19.065 19.000 -0.036 0.000 1.061 3089 A HN 1.036 nan 8.150 nan 0.000 0.502 3090 M N 1.043 120.627 119.600 -0.027 0.000 2.506 3090 M HA 0.070 4.550 4.480 -0.000 0.000 0.260 3090 M C 0.673 176.961 176.300 -0.020 0.000 1.104 3090 M CA 0.997 56.276 55.300 -0.035 0.000 1.112 3090 M CB -0.053 32.526 32.600 -0.035 0.000 1.401 3090 M HN 0.892 nan 8.290 nan 0.000 0.473 3091 E N -1.531 118.667 120.200 -0.004 0.000 2.447 3091 E HA 0.258 4.608 4.350 -0.000 0.000 0.279 3091 E C -1.530 175.083 176.600 0.022 0.000 1.053 3091 E CA -1.071 55.332 56.400 0.005 0.000 0.840 3091 E CB 0.536 30.238 29.700 0.005 0.000 1.409 3091 E HN -0.193 nan 8.360 nan 0.000 0.461 3092 D N 1.146 121.560 120.400 0.024 0.000 2.520 3092 D HA 0.169 4.809 4.640 -0.000 0.000 0.243 3092 D C -0.821 175.510 176.300 0.051 0.000 1.160 3092 D CA 0.945 54.967 54.000 0.037 0.000 0.877 3092 D CB 0.616 41.431 40.800 0.024 0.000 1.150 3092 D HN 0.293 nan 8.370 nan 0.000 0.494 3093 T N 1.904 116.507 114.554 0.083 0.000 2.886 3093 T HA 0.484 4.834 4.350 -0.000 0.000 0.292 3093 T C -0.241 174.542 174.700 0.137 0.000 1.012 3093 T CA -0.709 61.453 62.100 0.104 0.000 0.982 3093 T CB 1.625 70.555 68.868 0.103 0.000 1.018 3093 T HN 0.108 nan 8.240 nan 0.000 0.451 3094 T N 3.687 118.313 114.554 0.121 0.000 2.797 3094 T HA 0.712 5.062 4.350 -0.000 0.000 0.279 3094 T C 0.020 174.825 174.700 0.174 0.000 0.991 3094 T CA -0.640 61.539 62.100 0.131 0.000 0.979 3094 T CB 0.447 69.367 68.868 0.086 0.000 0.943 3094 T HN 0.639 nan 8.240 nan 0.000 0.444 3095 I N 0.155 120.865 120.570 0.232 0.000 2.957 3095 I HA 0.752 4.922 4.170 -0.000 0.000 0.310 3095 I C -1.449 174.851 176.117 0.306 0.000 1.063 3095 I CA -1.551 59.926 61.300 0.295 0.000 1.033 3095 I CB 1.699 39.910 38.000 0.352 0.000 1.230 3095 I HN 0.437 nan 8.210 nan 0.000 0.447 3096 L N 4.442 125.854 121.223 0.315 0.000 2.325 3096 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 3096 L C -1.058 176.139 176.870 0.545 0.000 1.004 3096 L CA -0.712 54.309 54.840 0.302 0.000 0.823 3096 L CB 1.397 43.491 42.059 0.057 0.000 1.236 3096 L HN 0.669 nan 8.230 nan 0.000 0.415 3097 Y N 1.182 121.764 120.300 0.469 0.000 2.524 3097 Y HA 0.876 5.426 4.550 -0.000 0.000 0.344 3097 Y C -0.433 175.640 175.900 0.289 0.000 1.012 3097 Y CA -0.879 57.483 58.100 0.437 0.000 1.068 3097 Y CB 2.165 40.823 38.460 0.331 0.000 1.249 3097 Y HN 0.403 nan 8.280 nan 0.000 0.468 3098 T N 1.544 116.236 114.554 0.230 0.000 2.868 3098 T HA 0.222 4.572 4.350 -0.000 0.000 0.306 3098 T C -1.574 173.156 174.700 0.052 0.000 1.224 3098 T CA -0.711 61.341 62.100 -0.080 0.000 1.012 3098 T CB 1.273 69.796 68.868 -0.575 0.000 1.221 3098 T HN 0.920 nan 8.240 nan 0.000 0.499 3099 D N 1.564 121.971 120.400 0.010 0.000 2.472 3099 D HA 0.023 4.663 4.640 -0.000 0.000 0.237 3099 D C 1.349 177.668 176.300 0.031 0.000 1.141 3099 D CA 0.135 54.154 54.000 0.031 0.000 0.875 3099 D CB 0.445 41.248 40.800 0.005 0.000 1.192 3099 D HN 0.539 nan 8.370 nan 0.000 0.450 3100 I N 3.299 123.895 120.570 0.042 0.000 2.394 3100 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 3100 I C 2.178 178.331 176.117 0.060 0.000 1.136 3100 I CA 0.856 62.197 61.300 0.068 0.000 1.425 3100 I CB 0.076 38.102 38.000 0.043 0.000 1.079 3100 I HN 0.387 nan 8.210 nan 0.000 0.425 3101 R N 0.358 120.868 120.500 0.016 0.000 2.115 3101 R HA -0.160 4.180 4.340 -0.000 0.000 0.230 3101 R C 2.108 178.397 176.300 -0.019 0.000 1.111 3101 R CA 1.227 57.324 56.100 -0.005 0.000 0.976 3101 R CB -0.567 29.723 30.300 -0.016 0.000 0.870 3101 R HN 0.467 nan 8.270 nan 0.000 0.445 3102 N N 0.703 119.387 118.700 -0.027 0.000 2.084 3102 N HA -0.189 4.551 4.740 -0.000 0.000 0.190 3102 N C 1.494 176.956 175.510 -0.080 0.000 1.030 3102 N CA 1.293 54.298 53.050 -0.075 0.000 0.849 3102 N CB -0.176 38.238 38.487 -0.121 0.000 1.012 3102 N HN 0.090 nan 8.380 nan 0.000 0.423 3103 F N 1.708 121.552 119.950 -0.177 0.000 2.325 3103 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 3103 F C 2.552 178.279 175.800 -0.120 0.000 1.090 3103 F CA 0.991 58.881 58.000 -0.182 0.000 1.392 3103 F CB -0.337 38.590 39.000 -0.122 0.000 1.053 3103 F HN 0.090 nan 8.300 nan 0.000 0.521 3104 Q N 0.865 120.647 119.800 -0.030 0.000 2.112 3104 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 3104 Q C 1.811 177.718 176.000 -0.155 0.000 0.987 3104 Q CA 2.356 58.112 55.803 -0.078 0.000 0.858 3104 Q CB -0.480 28.243 28.738 -0.025 0.000 0.905 3104 Q HN 0.306 nan 8.270 nan 0.000 0.420 3105 N N -0.278 118.337 118.700 -0.143 0.000 2.188 3105 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 3105 N C 1.714 177.128 175.510 -0.159 0.000 1.018 3105 N CA 1.357 54.333 53.050 -0.123 0.000 0.858 3105 N CB -0.198 38.239 38.487 -0.083 0.000 0.989 3105 N HN 0.353 nan 8.380 nan 0.000 0.426 3106 I N -0.042 120.345 120.570 -0.304 0.000 2.142 3106 I HA -0.208 3.962 4.170 -0.000 0.000 0.240 3106 I C 2.261 178.124 176.117 -0.425 0.000 1.078 3106 I CA 0.834 61.892 61.300 -0.403 0.000 1.343 3106 I CB -0.341 37.214 38.000 -0.742 0.000 1.046 3106 I HN -0.049 nan 8.210 nan 0.000 0.405 3107 V N 0.469 119.932 119.914 -0.752 0.000 2.490 3107 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 3107 V C 2.239 178.252 176.094 -0.134 0.000 1.061 3107 V CA 1.715 63.731 62.300 -0.473 0.000 1.064 3107 V CB 0.099 31.619 31.823 -0.505 0.000 0.670 3107 V HN 0.251 nan 8.190 nan 0.000 0.461 3108 V N -0.550 119.284 119.914 -0.133 0.000 2.871 3108 V HA -0.073 4.047 4.120 -0.000 0.000 0.256 3108 V C 2.292 178.345 176.094 -0.067 0.000 1.082 3108 V CA 1.856 64.114 62.300 -0.070 0.000 1.105 3108 V CB -0.112 31.669 31.823 -0.071 0.000 0.713 3108 V HN 0.587 nan 8.190 nan 0.000 0.473 3109 E N -0.598 119.562 120.200 -0.067 0.000 2.201 3109 E HA 0.147 4.497 4.350 -0.000 0.000 0.193 3109 E C 0.141 176.543 176.600 -0.330 0.000 0.957 3109 E CA 0.257 56.544 56.400 -0.187 0.000 0.858 3109 E CB 0.274 29.865 29.700 -0.182 0.000 0.816 3109 E HN 0.533 nan 8.360 nan 0.000 0.475 3110 F N 1.376 121.292 119.950 -0.057 0.000 2.347 3110 F HA 0.303 4.830 4.527 0.000 0.000 0.366 3110 F C -1.535 174.408 175.800 0.238 0.000 1.107 3110 F CA -2.217 55.805 58.000 0.036 0.000 1.058 3110 F CB 1.719 40.716 39.000 -0.005 0.000 1.236 3110 F HN -0.006 nan 8.300 nan 0.000 0.456 3111 P HA -0.194 nan 4.420 nan 0.000 0.220 3111 P C 1.361 178.827 177.300 0.276 0.000 1.148 3111 P CA 1.271 64.516 63.100 0.241 0.000 0.803 3111 P CB 0.208 32.002 31.700 0.157 0.000 0.782 3112 A N -0.628 122.400 122.820 0.345 0.000 1.972 3112 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 3112 A C 2.033 179.667 177.584 0.084 0.000 1.169 3112 A CA 1.135 53.249 52.037 0.128 0.000 0.635 3112 A CB -1.679 17.277 19.000 -0.073 0.000 0.810 3112 A HN 0.059 nan 8.150 nan 0.000 0.446 3113 F N -0.095 120.000 119.950 0.241 0.000 2.102 3113 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 3113 F C 2.971 178.903 175.800 0.220 0.000 1.105 3113 F CA 1.675 59.830 58.000 0.258 0.000 1.239 3113 F CB -0.571 38.622 39.000 0.323 0.000 0.991 3113 F HN 0.236 nan 8.300 nan 0.000 0.474 3114 S N 0.159 116.078 115.700 0.365 0.000 2.382 3114 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 3114 S C 2.093 176.795 174.600 0.169 0.000 1.027 3114 S CA 0.998 59.342 58.200 0.240 0.000 0.991 3114 S CB -0.429 62.875 63.200 0.173 0.000 0.823 3114 S HN 0.282 nan 8.310 nan 0.000 0.469 3115 L N 1.705 123.012 121.223 0.140 0.000 2.093 3115 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 3115 L C 2.669 179.584 176.870 0.076 0.000 1.085 3115 L CA 1.322 56.215 54.840 0.089 0.000 0.755 3115 L CB -0.647 41.450 42.059 0.064 0.000 0.904 3115 L HN 0.450 nan 8.230 nan 0.000 0.435 3116 N N 0.581 119.328 118.700 0.080 0.000 2.188 3116 N HA -0.183 4.557 4.740 -0.000 0.000 0.184 3116 N C 1.946 177.511 175.510 0.090 0.000 1.018 3116 N CA 1.291 54.379 53.050 0.063 0.000 0.858 3116 N CB 0.034 38.543 38.487 0.036 0.000 0.989 3116 N HN 0.299 nan 8.380 nan 0.000 0.426 3117 M N 0.211 119.893 119.600 0.137 0.000 2.117 3117 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 3117 M C 2.252 178.615 176.300 0.106 0.000 1.065 3117 M CA 1.096 56.477 55.300 0.135 0.000 1.114 3117 M CB -0.143 32.563 32.600 0.177 0.000 1.361 3117 M HN -0.050 nan 8.290 nan 0.000 0.408 3118 V N 0.611 120.582 119.914 0.095 0.000 2.287 3118 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 3118 V C 2.364 178.495 176.094 0.062 0.000 1.053 3118 V CA 2.030 64.374 62.300 0.075 0.000 1.027 3118 V CB -0.804 31.058 31.823 0.066 0.000 0.646 3118 V HN 0.483 nan 8.190 nan 0.000 0.447 3119 K N -0.065 120.368 120.400 0.056 0.000 2.020 3119 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 3119 K C 2.065 178.692 176.600 0.045 0.000 1.050 3119 K CA 2.164 58.476 56.287 0.043 0.000 0.929 3119 K CB -0.287 32.232 32.500 0.033 0.000 0.714 3119 K HN 0.329 nan 8.250 nan 0.000 0.443 3120 V N 1.721 121.668 119.914 0.055 0.000 2.307 3120 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 3120 V C 2.389 178.527 176.094 0.073 0.000 1.045 3120 V CA 1.658 63.992 62.300 0.056 0.000 1.024 3120 V CB -0.390 31.479 31.823 0.076 0.000 0.651 3120 V HN 0.328 nan 8.190 nan 0.000 0.449 3121 L N 0.449 121.730 121.223 0.097 0.000 2.079 3121 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 3121 L C 2.665 179.577 176.870 0.070 0.000 1.081 3121 L CA 1.703 56.602 54.840 0.099 0.000 0.752 3121 L CB -1.207 40.909 42.059 0.095 0.000 0.896 3121 L HN 0.482 nan 8.230 nan 0.000 0.433 3122 G N -0.368 108.466 108.800 0.057 0.000 2.476 3122 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 3122 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 3122 G C 1.243 176.166 174.900 0.039 0.000 1.164 3122 G CA 1.037 46.164 45.100 0.044 0.000 0.768 3122 G HN 0.307 nan 8.290 nan 0.000 0.560 3123 D N 0.334 120.755 120.400 0.036 0.000 2.117 3123 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 3123 D C 2.715 179.034 176.300 0.031 0.000 0.982 3123 D CA 0.484 54.502 54.000 0.029 0.000 0.828 3123 D CB -0.094 40.717 40.800 0.019 0.000 0.967 3123 D HN 0.287 nan 8.370 nan 0.000 0.464 3124 L N 0.276 121.519 121.223 0.033 0.000 2.083 3124 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 3124 L C 2.381 179.281 176.870 0.050 0.000 1.083 3124 L CA 0.520 55.385 54.840 0.041 0.000 0.752 3124 L CB -0.261 41.837 42.059 0.065 0.000 0.899 3124 L HN 0.061 nan 8.230 nan 0.000 0.433 3125 L N -0.027 121.225 121.223 0.048 0.000 2.095 3125 L HA -0.153 4.187 4.340 -0.000 0.000 0.204 3125 L C 2.526 179.414 176.870 0.030 0.000 1.080 3125 L CA 1.632 56.496 54.840 0.040 0.000 0.759 3125 L CB -0.678 41.406 42.059 0.040 0.000 0.914 3125 L HN 0.160 nan 8.230 nan 0.000 0.439 3126 K N -0.570 119.849 120.400 0.031 0.000 2.020 3126 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 3126 K C 1.880 178.498 176.600 0.031 0.000 1.050 3126 K CA 1.895 58.199 56.287 0.029 0.000 0.929 3126 K CB -0.148 32.371 32.500 0.032 0.000 0.714 3126 K HN 0.405 nan 8.250 nan 0.000 0.443 3127 N N 0.323 119.048 118.700 0.041 0.000 2.188 3127 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 3127 N C 1.873 177.403 175.510 0.033 0.000 1.018 3127 N CA 1.339 54.421 53.050 0.053 0.000 0.858 3127 N CB -0.210 38.320 38.487 0.072 0.000 0.989 3127 N HN 0.171 nan 8.380 nan 0.000 0.426 3128 S N 1.434 117.149 115.700 0.025 0.000 2.368 3128 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 3128 S C 2.157 176.741 174.600 -0.027 0.000 1.030 3128 S CA 0.624 58.824 58.200 -0.000 0.000 0.999 3128 S CB -0.179 63.032 63.200 0.018 0.000 0.844 3128 S HN 0.263 nan 8.310 nan 0.000 0.459 3129 L N 0.906 122.122 121.223 -0.013 0.000 2.093 3129 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 3129 L C 2.612 179.462 176.870 -0.033 0.000 1.085 3129 L CA 1.118 55.944 54.840 -0.022 0.000 0.755 3129 L CB -1.167 40.886 42.059 -0.009 0.000 0.904 3129 L HN 0.308 nan 8.230 nan 0.000 0.435 3130 T N 0.260 114.801 114.554 -0.021 0.000 2.777 3130 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 3130 T C 1.931 176.603 174.700 -0.048 0.000 1.040 3130 T CA 1.242 63.329 62.100 -0.022 0.000 1.141 3130 T CB -0.132 68.745 68.868 0.014 0.000 0.868 3130 T HN 0.177 nan 8.240 nan 0.000 0.444 3131 I N 0.468 120.989 120.570 -0.082 0.000 2.252 3131 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 3131 I C 2.182 178.163 176.117 -0.225 0.000 1.102 3131 I CA 1.179 62.351 61.300 -0.213 0.000 1.385 3131 I CB -0.329 37.454 38.000 -0.362 0.000 1.064 3131 I HN 0.215 nan 8.210 nan 0.000 0.414 3132 I N 0.704 121.178 120.570 -0.161 0.000 2.179 3132 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 3132 I C 2.238 178.270 176.117 -0.142 0.000 1.088 3132 I CA 1.331 62.544 61.300 -0.145 0.000 1.357 3132 I CB -0.573 37.364 38.000 -0.106 0.000 1.051 3132 I HN 0.296 nan 8.210 nan 0.000 0.409 3133 N N 1.196 119.835 118.700 -0.102 0.000 2.104 3133 N HA -0.143 4.596 4.740 -0.000 0.000 0.190 3133 N C 1.878 177.370 175.510 -0.030 0.000 1.024 3133 N CA 1.719 54.728 53.050 -0.069 0.000 0.853 3133 N CB -0.790 37.706 38.487 0.014 0.000 1.008 3133 N HN 0.442 nan 8.380 nan 0.000 0.424 3134 G N 0.479 109.262 108.800 -0.029 0.000 2.443 3134 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.219 3134 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.219 3134 G C 1.676 176.595 174.900 0.033 0.000 1.131 3134 G CA 0.288 45.403 45.100 0.025 0.000 0.775 3134 G HN 0.230 nan 8.290 nan 0.000 0.547 3135 L N -0.074 121.118 121.223 -0.052 0.000 2.145 3135 L HA 0.041 4.381 4.340 -0.000 0.000 0.201 3135 L C 2.906 179.721 176.870 -0.092 0.000 1.075 3135 L CA 0.141 54.951 54.840 -0.051 0.000 0.773 3135 L CB -0.294 41.705 42.059 -0.100 0.000 0.936 3135 L HN 0.042 nan 8.230 nan 0.000 0.451 3136 V N -0.660 119.129 119.914 -0.209 0.000 2.392 3136 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 3136 V C 1.296 177.161 176.094 -0.382 0.000 1.059 3136 V CA 1.766 63.838 62.300 -0.380 0.000 1.051 3136 V CB -0.531 30.910 31.823 -0.635 0.000 0.658 3136 V HN 0.313 nan 8.190 nan 0.000 0.455 3137 F N -0.418 119.511 119.950 -0.035 0.000 2.923 3137 F HA 0.287 4.814 4.527 -0.000 0.000 0.314 3137 F C 1.712 177.509 175.800 -0.006 0.000 1.196 3137 F CA -0.301 57.679 58.000 -0.034 0.000 1.320 3137 F CB 0.060 39.020 39.000 -0.067 0.000 0.953 3137 F HN -0.046 nan 8.300 nan 0.000 0.505 3138 K N 0.809 121.293 120.400 0.141 0.000 2.034 3138 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 3138 K C 1.343 178.025 176.600 0.135 0.000 1.051 3138 K CA 2.413 58.778 56.287 0.131 0.000 0.931 3138 K CB 0.028 32.586 32.500 0.097 0.000 0.715 3138 K HN 0.155 nan 8.250 nan 0.000 0.446 3139 D N 0.016 120.485 120.400 0.115 0.000 2.084 3139 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 3139 D C 1.862 178.217 176.300 0.091 0.000 0.990 3139 D CA 1.662 55.719 54.000 0.095 0.000 0.826 3139 D CB -0.487 40.358 40.800 0.075 0.000 0.971 3139 D HN 0.403 nan 8.370 nan 0.000 0.453 3140 A N 0.694 123.567 122.820 0.087 0.000 1.933 3140 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 3140 A C 2.172 179.783 177.584 0.045 0.000 1.175 3140 A CA 1.718 53.774 52.037 0.031 0.000 0.628 3140 A CB -0.533 18.443 19.000 -0.040 0.000 0.814 3140 A HN 0.128 nan 8.150 nan 0.000 0.444 3141 R N -0.633 119.922 120.500 0.091 0.000 2.083 3141 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 3141 R C 2.129 178.560 176.300 0.218 0.000 1.137 3141 R CA 1.658 57.839 56.100 0.133 0.000 0.951 3141 R CB -0.449 29.937 30.300 0.144 0.000 0.851 3141 R HN 0.533 nan 8.270 nan 0.000 0.434 3142 L N 0.619 121.956 121.223 0.190 0.000 1.989 3142 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 3142 L C 2.439 179.405 176.870 0.160 0.000 1.071 3142 L CA 1.783 56.734 54.840 0.184 0.000 0.749 3142 L CB -0.151 41.995 42.059 0.144 0.000 0.890 3142 L HN 0.155 nan 8.230 nan 0.000 0.431 3143 R N -0.984 119.590 120.500 0.123 0.000 2.075 3143 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 3143 R C 2.108 178.494 176.300 0.143 0.000 1.126 3143 R CA 1.420 57.585 56.100 0.108 0.000 0.963 3143 R CB -0.534 29.799 30.300 0.055 0.000 0.858 3143 R HN 0.283 nan 8.270 nan 0.000 0.435 3144 L N 0.642 121.943 121.223 0.131 0.000 2.017 3144 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 3144 L C 2.146 179.204 176.870 0.312 0.000 1.073 3144 L CA 2.059 57.011 54.840 0.186 0.000 0.745 3144 L CB -0.698 41.443 42.059 0.138 0.000 0.894 3144 L HN 0.157 nan 8.230 nan 0.000 0.432 3145 A N -0.115 122.882 122.820 0.296 0.000 1.902 3145 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 3145 A C 2.120 179.797 177.584 0.155 0.000 1.181 3145 A CA 1.615 53.776 52.037 0.206 0.000 0.623 3145 A CB -0.735 18.389 19.000 0.206 0.000 0.818 3145 A HN 0.735 nan 8.150 nan 0.000 0.443 3146 E N -1.473 118.827 120.200 0.166 0.000 2.106 3146 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 3146 E C 1.864 178.547 176.600 0.139 0.000 0.984 3146 E CA 1.243 57.718 56.400 0.125 0.000 0.806 3146 E CB -0.603 29.163 29.700 0.109 0.000 0.750 3146 E HN 0.547 nan 8.360 nan 0.000 0.458 3147 F N 2.181 122.158 119.950 0.045 0.000 2.126 3147 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 3147 F C 1.983 177.802 175.800 0.031 0.000 1.096 3147 F CA 1.544 59.566 58.000 0.036 0.000 1.255 3147 F CB -0.058 38.966 39.000 0.040 0.000 0.997 3147 F HN -0.072 nan 8.300 nan 0.000 0.479 3148 L N -1.039 120.241 121.223 0.094 0.000 2.156 3148 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 3148 L C 2.295 179.122 176.870 -0.072 0.000 1.095 3148 L CA 0.572 55.403 54.840 -0.014 0.000 0.770 3148 L CB -0.645 41.473 42.059 0.100 0.000 0.914 3148 L HN 0.016 nan 8.230 nan 0.000 0.439 3149 V N -0.767 119.126 119.914 -0.035 0.000 2.323 3149 V HA -0.230 3.890 4.120 -0.000 0.000 0.244 3149 V C 2.532 178.587 176.094 -0.064 0.000 1.041 3149 V CA 1.411 63.686 62.300 -0.041 0.000 1.025 3149 V CB -0.444 31.370 31.823 -0.014 0.000 0.656 3149 V HN 0.433 nan 8.190 nan 0.000 0.451 3150 Q N -0.125 119.630 119.800 -0.074 0.000 2.124 3150 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 3150 Q C 2.426 178.344 176.000 -0.136 0.000 0.977 3150 Q CA 1.910 57.660 55.803 -0.089 0.000 0.850 3150 Q CB -0.591 28.103 28.738 -0.073 0.000 0.901 3150 Q HN 0.654 nan 8.270 nan 0.000 0.429 3151 A N 0.860 123.545 122.820 -0.225 0.000 1.933 3151 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 3151 A C 2.309 179.811 177.584 -0.137 0.000 1.175 3151 A CA 1.790 53.683 52.037 -0.239 0.000 0.628 3151 A CB -0.566 18.206 19.000 -0.380 0.000 0.814 3151 A HN 0.372 nan 8.150 nan 0.000 0.444 3152 A N -0.649 122.106 122.820 -0.108 0.000 1.898 3152 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 3152 A C 2.271 179.821 177.584 -0.057 0.000 1.181 3152 A CA 1.832 53.828 52.037 -0.069 0.000 0.620 3152 A CB -0.514 18.453 19.000 -0.055 0.000 0.819 3152 A HN 0.619 nan 8.150 nan 0.000 0.442 3153 M N -0.531 119.034 119.600 -0.058 0.000 2.067 3153 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 3153 M C 1.227 177.500 176.300 -0.045 0.000 1.069 3153 M CA 2.326 57.599 55.300 -0.046 0.000 1.117 3153 M CB -0.284 32.291 32.600 -0.042 0.000 1.334 3153 M HN 0.328 nan 8.290 nan 0.000 0.407 3154 D N -0.899 119.467 120.400 -0.056 0.000 2.149 3154 D HA -0.067 4.573 4.640 -0.000 0.000 0.201 3154 D C 1.372 177.645 176.300 -0.046 0.000 0.972 3154 D CA 1.527 55.497 54.000 -0.050 0.000 0.835 3154 D CB 0.156 40.919 40.800 -0.060 0.000 0.966 3154 D HN 0.384 nan 8.370 nan 0.000 0.476 3155 T N -1.131 113.390 114.554 -0.054 0.000 3.131 3155 T HA 0.209 4.558 4.350 -0.000 0.000 0.283 3155 T C 0.705 175.380 174.700 -0.042 0.000 0.906 3155 T CA -0.043 62.029 62.100 -0.047 0.000 0.882 3155 T CB 1.140 69.975 68.868 -0.054 0.000 1.208 3155 T HN 0.077 nan 8.240 nan 0.000 0.561 3156 G N 1.653 110.425 108.800 -0.046 0.000 2.432 3156 G HA2 0.493 4.453 3.960 -0.000 0.000 0.239 3156 G HA3 0.493 4.453 3.960 -0.000 0.000 0.239 3156 G C -0.678 174.206 174.900 -0.026 0.000 1.291 3156 G CA -0.007 45.071 45.100 -0.037 0.000 0.863 3156 G HN 0.387 nan 8.290 nan 0.000 0.560 3157 L N 1.563 122.773 121.223 -0.020 0.000 2.322 3157 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 3157 L C 0.213 177.075 176.870 -0.013 0.000 1.014 3157 L CA -0.787 54.044 54.840 -0.015 0.000 0.815 3157 L CB 2.050 44.102 42.059 -0.012 0.000 1.247 3157 L HN 0.424 nan 8.230 nan 0.000 0.421 3158 K N 3.193 123.585 120.400 -0.012 0.000 2.349 3158 K HA 0.373 4.693 4.320 -0.000 0.000 0.289 3158 K C -0.459 176.136 176.600 -0.008 0.000 1.064 3158 K CA -0.268 56.012 56.287 -0.010 0.000 0.947 3158 K CB 0.768 33.262 32.500 -0.011 0.000 1.007 3158 K HN 0.433 nan 8.250 nan 0.000 0.478 3159 V N 1.022 120.932 119.914 -0.006 0.000 2.960 3159 V HA 0.387 4.507 4.120 -0.000 0.000 0.315 3159 V C -2.039 174.053 176.094 -0.003 0.000 1.087 3159 V CA -2.265 60.033 62.300 -0.004 0.000 0.982 3159 V CB 1.668 33.489 31.823 -0.002 0.000 1.039 3159 V HN 0.437 nan 8.190 nan 0.000 0.437 3160 P HA -0.172 nan 4.420 nan 0.000 0.218 3160 P C 1.334 178.634 177.300 -0.001 0.000 1.154 3160 P CA 1.569 64.668 63.100 -0.002 0.000 0.872 3160 P CB 0.078 31.777 31.700 -0.001 0.000 0.790 3161 Q N -1.341 118.460 119.800 0.001 0.000 2.444 3161 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 3161 Q C 1.276 177.277 176.000 0.002 0.000 0.948 3161 Q CA 1.030 56.834 55.803 0.002 0.000 0.946 3161 Q CB 0.359 29.100 28.738 0.004 0.000 1.027 3161 Q HN 0.311 nan 8.270 nan 0.000 0.513 3162 G N 0.312 109.111 108.800 -0.001 0.000 2.384 3162 G HA2 0.032 3.992 3.960 -0.000 0.000 0.150 3162 G HA3 0.032 3.992 3.960 -0.000 0.000 0.150 3162 G C -1.408 173.489 174.900 -0.006 0.000 1.269 3162 G CA -0.904 44.194 45.100 -0.003 0.000 1.094 3162 G HN 0.090 nan 8.290 nan 0.000 0.467 3163 I N 1.719 122.284 120.570 -0.007 0.000 2.382 3163 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 3163 I C 0.163 176.275 176.117 -0.008 0.000 1.007 3163 I CA -0.566 60.728 61.300 -0.011 0.000 1.142 3163 I CB 1.891 39.880 38.000 -0.017 0.000 1.289 3163 I HN 0.419 nan 8.210 nan 0.000 0.453 3164 K N 7.734 128.129 120.400 -0.007 0.000 2.349 3164 K HA 0.396 4.716 4.320 -0.000 0.000 0.288 3164 K C -0.971 175.623 176.600 -0.010 0.000 1.058 3164 K CA -0.315 55.969 56.287 -0.004 0.000 0.953 3164 K CB 0.559 33.058 32.500 -0.003 0.000 0.997 3164 K HN 0.613 nan 8.250 nan 0.000 0.477 3165 L N 5.542 126.762 121.223 -0.006 0.000 2.297 3165 L HA 0.256 4.596 4.340 -0.000 0.000 0.277 3165 L C -0.238 176.631 176.870 -0.002 0.000 1.040 3165 L CA -0.425 54.407 54.840 -0.013 0.000 0.867 3165 L CB 1.061 43.110 42.059 -0.016 0.000 1.244 3165 L HN 0.595 nan 8.230 nan 0.000 0.433 3166 E N 4.000 124.197 120.200 -0.006 0.000 1.865 3166 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 3166 E C 0.729 177.330 176.600 0.002 0.000 1.177 3166 E CA -0.147 56.254 56.400 0.002 0.000 0.932 3166 E CB 0.763 30.463 29.700 -0.001 0.000 1.066 3166 E HN 0.654 nan 8.360 nan 0.000 0.405 3167 L N 1.376 122.609 121.223 0.018 0.000 2.240 3167 L HA 0.036 4.375 4.340 -0.000 0.000 0.211 3167 L C 1.666 178.563 176.870 0.045 0.000 1.106 3167 L CA 0.613 55.472 54.840 0.033 0.000 0.793 3167 L CB -0.194 41.915 42.059 0.084 0.000 0.927 3167 L HN 0.807 nan 8.230 nan 0.000 0.446 3168 G N 0.891 109.714 108.800 0.038 0.000 2.168 3168 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 3168 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 3168 G C 0.007 174.935 174.900 0.047 0.000 0.997 3168 G CA 0.258 45.379 45.100 0.035 0.000 0.708 3168 G HN 0.266 nan 8.290 nan 0.000 0.520 3169 L N 0.419 121.681 121.223 0.064 0.000 2.410 3169 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 3169 L C 0.214 177.115 176.870 0.051 0.000 0.983 3169 L CA -1.306 53.573 54.840 0.066 0.000 0.822 3169 L CB 1.799 43.925 42.059 0.111 0.000 1.285 3169 L HN 0.291 nan 8.230 nan 0.000 0.409 3170 N N 0.007 118.723 118.700 0.027 0.000 2.405 3170 N HA 0.211 4.951 4.740 -0.000 0.000 0.269 3170 N C 0.653 176.163 175.510 0.001 0.000 1.249 3170 N CA -0.482 52.577 53.050 0.015 0.000 0.974 3170 N CB 0.180 38.670 38.487 0.005 0.000 1.204 3170 N HN 0.467 nan 8.380 nan 0.000 0.565 3171 T N -0.613 113.934 114.554 -0.011 0.000 2.720 3171 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 3171 T C 1.317 175.983 174.700 -0.056 0.000 1.037 3171 T CA 1.674 63.753 62.100 -0.036 0.000 1.144 3171 T CB -0.388 68.455 68.868 -0.043 0.000 0.864 3171 T HN 0.660 nan 8.240 nan 0.000 0.444 3172 E N 0.850 121.023 120.200 -0.045 0.000 2.049 3172 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 3172 E C 2.130 178.697 176.600 -0.054 0.000 1.007 3172 E CA 1.517 57.888 56.400 -0.049 0.000 0.809 3172 E CB -0.051 29.629 29.700 -0.033 0.000 0.749 3172 E HN 0.590 nan 8.360 nan 0.000 0.450 3173 E N 0.210 120.387 120.200 -0.038 0.000 2.106 3173 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 3173 E C 2.199 178.759 176.600 -0.066 0.000 0.984 3173 E CA 1.093 57.472 56.400 -0.034 0.000 0.806 3173 E CB -0.071 29.627 29.700 -0.004 0.000 0.750 3173 E HN 0.369 nan 8.360 nan 0.000 0.458 3174 I N 1.040 121.558 120.570 -0.086 0.000 2.226 3174 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 3174 I C 2.491 178.448 176.117 -0.268 0.000 1.100 3174 I CA 0.970 62.144 61.300 -0.210 0.000 1.374 3174 I CB -0.329 37.572 38.000 -0.164 0.000 1.057 3174 I HN 0.111 nan 8.210 nan 0.000 0.413 3175 A N 0.879 123.593 122.820 -0.178 0.000 1.933 3175 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 3175 A C 2.297 179.798 177.584 -0.138 0.000 1.175 3175 A CA 1.328 53.266 52.037 -0.165 0.000 0.628 3175 A CB -0.739 18.181 19.000 -0.132 0.000 0.814 3175 A HN 0.376 nan 8.150 nan 0.000 0.444 3176 L N -1.166 119.992 121.223 -0.108 0.000 2.056 3176 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 3176 L C 2.738 179.555 176.870 -0.088 0.000 1.078 3176 L CA 0.905 55.698 54.840 -0.079 0.000 0.749 3176 L CB -0.441 41.587 42.059 -0.052 0.000 0.901 3176 L HN 0.297 nan 8.230 nan 0.000 0.433 3177 M N -0.524 119.004 119.600 -0.120 0.000 2.149 3177 M HA -0.169 4.311 4.480 -0.000 0.000 0.261 3177 M C 2.057 178.266 176.300 -0.153 0.000 1.064 3177 M CA 1.754 56.980 55.300 -0.123 0.000 1.102 3177 M CB -0.809 31.696 32.600 -0.159 0.000 1.369 3177 M HN 0.238 nan 8.290 nan 0.000 0.408 3178 L N -1.229 119.861 121.223 -0.223 0.000 2.607 3178 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 3178 L C 1.102 177.906 176.870 -0.109 0.000 1.123 3178 L CA 0.079 54.806 54.840 -0.189 0.000 0.890 3178 L CB -0.329 41.563 42.059 -0.277 0.000 1.103 3178 L HN 0.533 nan 8.230 nan 0.000 0.468 3179 G N 1.383 110.128 108.800 -0.092 0.000 2.221 3179 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 3179 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 3179 G C 0.316 175.178 174.900 -0.064 0.000 1.041 3179 G CA 0.613 45.676 45.100 -0.061 0.000 0.807 3179 G HN 0.420 nan 8.290 nan 0.000 0.502 3180 T N -2.911 111.587 114.554 -0.093 0.000 2.841 3180 T HA 0.805 5.155 4.350 -0.000 0.000 0.276 3180 T C 0.495 175.134 174.700 -0.102 0.000 1.003 3180 T CA 0.203 62.244 62.100 -0.099 0.000 0.995 3180 T CB 1.710 70.492 68.868 -0.142 0.000 1.260 3180 T HN 1.145 nan 8.240 nan 0.000 0.581 3181 T N -1.548 112.939 114.554 -0.112 0.000 2.913 3181 T HA 0.352 4.702 4.350 -0.000 0.000 0.287 3181 T C 1.221 175.839 174.700 -0.136 0.000 1.008 3181 T CA -0.910 61.129 62.100 -0.102 0.000 1.067 3181 T CB 1.336 70.158 68.868 -0.076 0.000 0.996 3181 T HN 0.782 nan 8.240 nan 0.000 0.513 3182 R N 0.679 121.116 120.500 -0.106 0.000 2.103 3182 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 3182 R C 2.085 178.307 176.300 -0.131 0.000 1.142 3182 R CA 1.929 57.964 56.100 -0.108 0.000 0.960 3182 R CB -0.369 29.887 30.300 -0.073 0.000 0.858 3182 R HN 0.730 nan 8.270 nan 0.000 0.439 3183 Q N -0.407 119.321 119.800 -0.120 0.000 2.061 3183 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 3183 Q C 2.099 177.956 176.000 -0.237 0.000 0.984 3183 Q CA 2.466 58.196 55.803 -0.121 0.000 0.846 3183 Q CB -0.584 28.119 28.738 -0.058 0.000 0.902 3183 Q HN 0.337 nan 8.270 nan 0.000 0.421 3184 T N 0.143 114.469 114.554 -0.381 0.000 2.652 3184 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 3184 T C 1.927 176.272 174.700 -0.591 0.000 1.039 3184 T CA 1.572 63.193 62.100 -0.798 0.000 1.153 3184 T CB -0.490 67.920 68.868 -0.763 0.000 0.863 3184 T HN 0.059 nan 8.240 nan 0.000 0.428 3185 V N 1.231 120.925 119.914 -0.366 0.000 2.407 3185 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 3185 V C 2.723 178.677 176.094 -0.232 0.000 1.055 3185 V CA 1.924 64.061 62.300 -0.272 0.000 1.049 3185 V CB -0.771 30.936 31.823 -0.194 0.000 0.662 3185 V HN 0.518 nan 8.190 nan 0.000 0.455 3186 S N -0.459 115.122 115.700 -0.199 0.000 2.355 3186 S HA -0.150 4.320 4.470 -0.000 0.000 0.222 3186 S C 2.009 176.516 174.600 -0.155 0.000 1.031 3186 S CA 1.776 59.890 58.200 -0.143 0.000 0.993 3186 S CB -0.135 63.003 63.200 -0.104 0.000 0.859 3186 S HN 0.312 nan 8.310 nan 0.000 0.453 3187 V N 2.128 121.932 119.914 -0.183 0.000 2.295 3187 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 3187 V C 2.453 178.416 176.094 -0.218 0.000 1.049 3187 V CA 1.943 64.160 62.300 -0.138 0.000 1.024 3187 V CB -0.681 31.123 31.823 -0.031 0.000 0.648 3187 V HN 0.471 nan 8.190 nan 0.000 0.447 3188 L N -0.909 120.104 121.223 -0.350 0.000 2.017 3188 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 3188 L C 2.396 178.814 176.870 -0.754 0.000 1.073 3188 L CA 1.518 56.015 54.840 -0.571 0.000 0.745 3188 L CB -0.500 41.197 42.059 -0.604 0.000 0.894 3188 L HN 0.293 nan 8.230 nan 0.000 0.432 3189 L N -0.416 120.552 121.223 -0.425 0.000 2.083 3189 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 3189 L C 2.338 179.149 176.870 -0.097 0.000 1.083 3189 L CA 0.852 55.580 54.840 -0.188 0.000 0.752 3189 L CB -0.618 41.416 42.059 -0.042 0.000 0.899 3189 L HN 0.352 nan 8.230 nan 0.000 0.433 3190 N N 0.028 118.657 118.700 -0.117 0.000 2.166 3190 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 3190 N C 1.423 176.900 175.510 -0.056 0.000 1.019 3190 N CA 1.325 54.338 53.050 -0.062 0.000 0.856 3190 N CB -0.274 38.178 38.487 -0.058 0.000 0.993 3190 N HN 0.302 nan 8.380 nan 0.000 0.426 3191 D N -0.070 120.249 120.400 -0.135 0.000 2.123 3191 D HA -0.035 4.605 4.640 -0.000 0.000 0.200 3191 D C 1.696 178.008 176.300 0.021 0.000 0.976 3191 D CA 0.469 54.408 54.000 -0.101 0.000 0.831 3191 D CB -0.283 40.405 40.800 -0.187 0.000 0.974 3191 D HN 0.127 nan 8.370 nan 0.000 0.469 3192 F N 1.447 121.354 119.950 -0.072 0.000 2.161 3192 F HA -0.086 4.441 4.527 0.000 0.000 0.300 3192 F C 2.281 178.068 175.800 -0.022 0.000 1.089 3192 F CA 0.661 58.623 58.000 -0.064 0.000 1.282 3192 F CB -0.806 38.160 39.000 -0.055 0.000 1.010 3192 F HN -0.025 nan 8.300 nan 0.000 0.485 3193 K N 0.802 121.299 120.400 0.162 0.000 2.026 3193 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 3193 K C 2.030 178.674 176.600 0.072 0.000 1.048 3193 K CA 1.389 57.732 56.287 0.094 0.000 0.929 3193 K CB -0.060 32.474 32.500 0.057 0.000 0.713 3193 K HN 0.090 nan 8.250 nan 0.000 0.439 3194 K N 0.142 120.578 120.400 0.060 0.000 2.147 3194 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 3194 K C 1.960 178.599 176.600 0.064 0.000 1.049 3194 K CA 1.537 57.854 56.287 0.049 0.000 0.936 3194 K CB -0.101 32.419 32.500 0.034 0.000 0.722 3194 K HN 0.327 nan 8.250 nan 0.000 0.446 3195 M N -0.403 119.250 119.600 0.090 0.000 2.619 3195 M HA 0.042 4.522 4.480 -0.000 0.000 0.251 3195 M C 0.878 177.231 176.300 0.087 0.000 1.106 3195 M CA 0.744 56.105 55.300 0.102 0.000 1.086 3195 M CB 0.284 32.968 32.600 0.140 0.000 1.465 3195 M HN 0.360 nan 8.290 nan 0.000 0.506 3196 G N 0.855 109.700 108.800 0.075 0.000 2.147 3196 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 3196 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 3196 G C 0.566 175.498 174.900 0.053 0.000 1.005 3196 G CA 0.194 45.328 45.100 0.058 0.000 0.713 3196 G HN 0.519 nan 8.290 nan 0.000 0.515 3197 I N -0.831 119.777 120.570 0.063 0.000 2.480 3197 I HA 0.231 4.401 4.170 -0.000 0.000 0.251 3197 I C 1.196 177.326 176.117 0.021 0.000 1.124 3197 I CA 1.428 62.743 61.300 0.025 0.000 1.444 3197 I CB -0.025 37.950 38.000 -0.041 0.000 1.098 3197 I HN 0.424 nan 8.210 nan 0.000 0.428 3198 L N -3.080 118.177 121.223 0.057 0.000 2.600 3198 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 3198 L C -1.218 175.688 176.870 0.060 0.000 1.048 3198 L CA -0.825 54.049 54.840 0.056 0.000 0.869 3198 L CB 1.497 43.600 42.059 0.073 0.000 1.482 3198 L HN -0.187 nan 8.230 nan 0.000 0.408 3199 E N -0.386 119.842 120.200 0.047 0.000 2.369 3199 E HA 0.593 4.943 4.350 -0.000 0.000 0.270 3199 E C -1.475 175.148 176.600 0.038 0.000 0.909 3199 E CA -1.136 55.288 56.400 0.040 0.000 0.775 3199 E CB 2.762 32.479 29.700 0.029 0.000 1.270 3199 E HN 0.565 nan 8.360 nan 0.000 0.445 3200 R N 1.043 121.562 120.500 0.033 0.000 2.308 3200 R HA 0.212 4.552 4.340 -0.000 0.000 0.305 3200 R C 0.201 176.514 176.300 0.022 0.000 1.053 3200 R CA 0.033 56.150 56.100 0.028 0.000 0.957 3200 R CB 0.688 31.002 30.300 0.023 0.000 1.022 3200 R HN 0.371 nan 8.270 nan 0.000 0.461 3201 V N 3.539 123.465 119.914 0.021 0.000 2.521 3201 V HA 0.072 4.192 4.120 -0.000 0.000 0.239 3201 V C 0.276 176.378 176.094 0.014 0.000 1.053 3201 V CA 1.245 63.554 62.300 0.016 0.000 1.073 3201 V CB -0.406 31.426 31.823 0.015 0.000 0.746 3201 V HN 0.963 nan 8.190 nan 0.000 0.476 3202 N N -1.808 116.901 118.700 0.015 0.000 3.439 3202 N HA 0.101 4.841 4.740 -0.000 0.000 0.313 3202 N C 0.632 176.151 175.510 0.015 0.000 1.598 3202 N CA -0.488 52.570 53.050 0.013 0.000 0.830 3202 N CB 0.743 39.236 38.487 0.011 0.000 1.849 3202 N HN -0.072 nan 8.380 nan 0.000 0.598 3203 Q N -0.679 119.128 119.800 0.012 0.000 2.197 3203 Q HA -0.026 4.314 4.340 -0.000 0.000 0.207 3203 Q C 0.384 176.395 176.000 0.018 0.000 0.984 3203 Q CA 1.690 57.500 55.803 0.012 0.000 0.869 3203 Q CB 0.063 28.807 28.738 0.009 0.000 0.906 3203 Q HN 0.521 nan 8.270 nan 0.000 0.426 3204 R N -1.263 119.250 120.500 0.021 0.000 2.549 3204 R HA 0.201 4.541 4.340 -0.000 0.000 0.344 3204 R C -0.557 175.763 176.300 0.033 0.000 0.979 3204 R CA 0.021 56.139 56.100 0.030 0.000 1.140 3204 R CB 1.489 31.805 30.300 0.027 0.000 1.377 3204 R HN -0.049 nan 8.270 nan 0.000 0.541 3205 T N 1.385 115.956 114.554 0.028 0.000 2.824 3205 T HA 0.527 4.877 4.350 -0.000 0.000 0.282 3205 T C -0.584 174.134 174.700 0.029 0.000 0.993 3205 T CA -0.494 61.621 62.100 0.025 0.000 0.967 3205 T CB 2.020 70.898 68.868 0.016 0.000 0.960 3205 T HN -0.040 nan 8.240 nan 0.000 0.441 3206 L N 2.712 123.954 121.223 0.032 0.000 2.333 3206 L HA 0.690 5.030 4.340 -0.000 0.000 0.269 3206 L C -0.947 175.938 176.870 0.025 0.000 1.010 3206 L CA -1.329 53.533 54.840 0.037 0.000 0.818 3206 L CB 1.877 43.970 42.059 0.056 0.000 1.306 3206 L HN 0.408 nan 8.230 nan 0.000 0.430 3207 L N 3.179 124.417 121.223 0.025 0.000 2.280 3207 L HA 0.449 4.789 4.340 -0.000 0.000 0.287 3207 L C -0.805 176.075 176.870 0.017 0.000 1.023 3207 L CA -0.039 54.811 54.840 0.017 0.000 0.819 3207 L CB 0.976 43.044 42.059 0.015 0.000 1.212 3207 L HN 0.407 nan 8.230 nan 0.000 0.420 3208 L N 6.199 127.427 121.223 0.007 0.000 2.325 3208 L HA 0.273 4.613 4.340 -0.000 0.000 0.284 3208 L C 0.895 177.765 176.870 -0.001 0.000 1.089 3208 L CA -0.185 54.655 54.840 -0.001 0.000 0.836 3208 L CB 0.703 42.753 42.059 -0.015 0.000 1.184 3208 L HN 0.764 nan 8.230 nan 0.000 0.444 3209 K N 0.817 121.219 120.400 0.004 0.000 2.262 3209 K HA 0.034 4.354 4.320 -0.000 0.000 0.200 3209 K C 0.103 176.704 176.600 0.001 0.000 1.049 3209 K CA 0.526 56.817 56.287 0.006 0.000 0.979 3209 K CB 0.377 32.885 32.500 0.014 0.000 0.773 3209 K HN 0.386 nan 8.250 nan 0.000 0.474 3210 D N 0.423 120.821 120.400 -0.004 0.000 2.364 3210 D HA 0.043 4.683 4.640 -0.000 0.000 0.251 3210 D C 0.078 176.367 176.300 -0.019 0.000 1.282 3210 D CA -0.215 53.782 54.000 -0.005 0.000 0.927 3210 D CB 1.120 41.926 40.800 0.010 0.000 1.267 3210 D HN -0.103 nan 8.370 nan 0.000 0.531 3211 L N 3.037 124.246 121.223 -0.024 0.000 2.056 3211 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 3211 L C 1.897 178.748 176.870 -0.032 0.000 1.078 3211 L CA 1.758 56.578 54.840 -0.032 0.000 0.749 3211 L CB -0.099 41.942 42.059 -0.030 0.000 0.901 3211 L HN 0.260 nan 8.230 nan 0.000 0.433 3212 Q N 0.129 119.912 119.800 -0.028 0.000 2.084 3212 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 3212 Q C 2.290 178.263 176.000 -0.045 0.000 0.978 3212 Q CA 1.936 57.718 55.803 -0.036 0.000 0.844 3212 Q CB -0.470 28.247 28.738 -0.034 0.000 0.898 3212 Q HN 0.535 nan 8.270 nan 0.000 0.426 3213 K N 0.770 121.155 120.400 -0.025 0.000 2.097 3213 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 3213 K C 1.986 178.605 176.600 0.031 0.000 1.049 3213 K CA 0.690 56.974 56.287 -0.006 0.000 0.933 3213 K CB -0.260 32.275 32.500 0.057 0.000 0.717 3213 K HN 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