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 3fwp_1_D DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TXXXXXXXXX MKQTESHAVK IVVEAARRLL 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 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.600 174.600 -0.000 0.000 1.055 3004 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 3004 S CB 0.000 63.170 63.200 -0.049 0.000 0.593 3005 D N 1.399 121.805 120.400 0.009 0.000 2.333 3005 D HA 0.141 4.781 4.640 0.000 0.000 0.208 3005 D C 0.904 177.223 176.300 0.032 0.000 0.984 3005 D CA 1.276 55.287 54.000 0.019 0.000 0.873 3005 D CB 0.469 41.280 40.800 0.018 0.000 0.935 3005 D HN 0.551 nan 8.370 nan 0.000 0.521 3006 V N -2.164 117.768 119.914 0.030 0.000 2.823 3006 V HA 0.370 4.490 4.120 0.000 0.000 0.312 3006 V C 0.797 176.921 176.094 0.050 0.000 1.072 3006 V CA -1.015 61.318 62.300 0.056 0.000 0.937 3006 V CB 1.790 33.642 31.823 0.049 0.000 1.013 3006 V HN -0.167 nan 8.190 nan 0.000 0.430 3007 F N 1.697 121.591 119.950 -0.094 0.000 2.186 3007 F HA 0.042 4.569 4.527 0.000 0.000 0.299 3007 F C 1.823 177.413 175.800 -0.350 0.000 1.090 3007 F CA 2.431 60.291 58.000 -0.233 0.000 1.307 3007 F CB -0.107 38.713 39.000 -0.300 0.000 1.019 3007 F HN 0.850 nan 8.300 nan 0.000 0.489 3008 H N -1.419 117.560 119.070 -0.151 0.000 2.422 3008 H HA 0.223 4.779 4.556 0.000 0.000 0.303 3008 H C 2.113 177.355 175.328 -0.143 0.000 1.033 3008 H CA 1.013 56.931 56.048 -0.217 0.000 1.335 3008 H CB -0.239 29.411 29.762 -0.187 0.000 1.458 3008 H HN 0.101 nan 8.280 nan 0.000 0.556 3009 L N -0.231 120.982 121.223 -0.017 0.000 2.217 3009 L HA 0.077 4.417 4.340 0.000 0.000 0.211 3009 L C 1.229 178.200 176.870 0.168 0.000 1.107 3009 L CA 0.827 55.703 54.840 0.060 0.000 0.783 3009 L CB -0.366 41.691 42.059 -0.003 0.000 0.919 3009 L HN 0.584 nan 8.230 nan 0.000 0.442 3010 G N 0.984 109.791 108.800 0.012 0.000 2.198 3010 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 3010 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 3010 G C -0.100 174.843 174.900 0.073 0.000 1.042 3010 G CA 0.033 45.135 45.100 0.003 0.000 0.791 3010 G HN 0.238 nan 8.290 nan 0.000 0.502 3011 L N 0.097 121.344 121.223 0.041 0.000 2.333 3011 L HA 0.829 5.169 4.340 0.000 0.000 0.269 3011 L C 0.896 177.777 176.870 0.018 0.000 1.010 3011 L CA -0.536 54.324 54.840 0.033 0.000 0.818 3011 L CB 2.231 44.313 42.059 0.038 0.000 1.306 3011 L HN 0.355 nan 8.230 nan 0.000 0.430 3012 T N -3.063 111.498 114.554 0.013 0.000 2.950 3012 T HA 0.294 4.644 4.350 0.000 0.000 0.288 3012 T C 0.677 175.382 174.700 0.008 0.000 1.035 3012 T CA -0.817 61.288 62.100 0.009 0.000 1.028 3012 T CB 2.081 70.951 68.868 0.004 0.000 1.109 3012 T HN 0.606 nan 8.240 nan 0.000 0.514 3013 K N 0.408 120.813 120.400 0.008 0.000 2.103 3013 K HA -0.200 4.120 4.320 0.000 0.000 0.207 3013 K C 2.057 178.658 176.600 0.001 0.000 1.048 3013 K CA 1.804 58.094 56.287 0.006 0.000 0.930 3013 K CB -0.315 32.189 32.500 0.007 0.000 0.716 3013 K HN 0.644 nan 8.250 nan 0.000 0.444 3014 N N 0.876 119.576 118.700 -0.001 0.000 2.244 3014 N HA -0.134 4.606 4.740 0.000 0.000 0.183 3014 N C 0.982 176.487 175.510 -0.008 0.000 1.016 3014 N CA 1.412 54.460 53.050 -0.004 0.000 0.866 3014 N CB -0.023 38.461 38.487 -0.005 0.000 0.980 3014 N HN 0.190 nan 8.380 nan 0.000 0.430 3015 D N -0.182 120.214 120.400 -0.008 0.000 2.190 3015 D HA -0.136 4.504 4.640 0.000 0.000 0.200 3015 D C 1.544 177.838 176.300 -0.010 0.000 0.992 3015 D CA 0.752 54.745 54.000 -0.013 0.000 0.854 3015 D CB -0.109 40.685 40.800 -0.010 0.000 0.936 3015 D HN 0.282 nan 8.370 nan 0.000 0.462 3016 L N 0.310 121.530 121.223 -0.004 0.000 2.313 3016 L HA -0.005 4.335 4.340 0.000 0.000 0.214 3016 L C 0.708 177.573 176.870 -0.007 0.000 1.119 3016 L CA 0.633 55.470 54.840 -0.004 0.000 0.809 3016 L CB -0.435 41.620 42.059 -0.006 0.000 0.933 3016 L HN 0.024 nan 8.230 nan 0.000 0.449 3017 Q N -0.210 119.585 119.800 -0.008 0.000 2.435 3017 Q HA -0.285 4.055 4.340 0.000 0.000 0.312 3017 Q C 1.133 177.127 176.000 -0.009 0.000 1.333 3017 Q CA 0.368 56.166 55.803 -0.008 0.000 0.883 3017 Q CB -2.081 26.653 28.738 -0.007 0.000 1.170 3017 Q HN 0.641 nan 8.270 nan 0.000 0.443 3018 G N -1.854 106.940 108.800 -0.010 0.000 2.179 3018 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 3018 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 3018 G C 0.323 175.211 174.900 -0.020 0.000 0.977 3018 G CA 0.234 45.327 45.100 -0.013 0.000 0.641 3018 G HN 1.192 nan 8.290 nan 0.000 0.533 3019 A N -0.418 122.387 122.820 -0.023 0.000 2.531 3019 A HA 0.558 4.878 4.320 0.000 0.000 0.236 3019 A C 1.050 178.599 177.584 -0.058 0.000 1.062 3019 A CA 1.504 53.518 52.037 -0.037 0.000 0.760 3019 A CB 0.216 19.196 19.000 -0.033 0.000 0.995 3019 A HN 0.605 nan 8.150 nan 0.000 0.501 3020 Q N 0.659 120.413 119.800 -0.078 0.000 2.157 3020 Q HA 0.310 4.650 4.340 0.000 0.000 0.235 3020 Q C -0.482 175.413 176.000 -0.175 0.000 0.803 3020 Q CA -0.052 55.687 55.803 -0.107 0.000 0.967 3020 Q CB 0.755 29.451 28.738 -0.070 0.000 1.150 3020 Q HN 0.732 nan 8.270 nan 0.000 0.482 3021 L N 0.739 121.865 121.223 -0.162 0.000 2.346 3021 L HA 0.819 5.160 4.340 0.000 0.000 0.276 3021 L C -1.624 175.127 176.870 -0.199 0.000 1.006 3021 L CA -0.654 54.066 54.840 -0.200 0.000 0.817 3021 L CB 1.642 43.631 42.059 -0.117 0.000 1.272 3021 L HN -0.077 nan 8.230 nan 0.000 0.421 3022 A N 5.741 128.397 122.820 -0.273 0.000 2.356 3022 A HA 0.688 5.008 4.320 0.000 0.000 0.310 3022 A C -0.954 176.608 177.584 -0.036 0.000 1.075 3022 A CA -0.533 51.419 52.037 -0.143 0.000 0.746 3022 A CB 0.996 19.902 19.000 -0.157 0.000 1.221 3022 A HN 0.673 nan 8.150 nan 0.000 0.443 3023 I N 2.792 123.369 120.570 0.013 0.000 2.325 3023 I HA 0.336 4.506 4.170 0.000 0.000 0.291 3023 I C -0.155 176.008 176.117 0.076 0.000 1.019 3023 I CA -0.547 60.777 61.300 0.040 0.000 1.302 3023 I CB 1.664 39.675 38.000 0.018 0.000 1.401 3023 I HN 0.458 nan 8.210 nan 0.000 0.485 3024 V N 5.920 125.894 119.914 0.100 0.000 2.250 3024 V HA 0.493 4.613 4.120 0.000 0.000 0.268 3024 V C -2.473 173.668 176.094 0.077 0.000 1.043 3024 V CA -1.911 60.459 62.300 0.116 0.000 0.814 3024 V CB 0.275 32.201 31.823 0.171 0.000 1.072 3024 V HN 0.457 nan 8.190 nan 0.000 0.451 3025 P HA 0.290 nan 4.420 nan 0.000 0.276 3025 P C 1.020 178.343 177.300 0.038 0.000 1.261 3025 P CA 0.286 63.406 63.100 0.034 0.000 0.800 3025 P CB 1.764 33.472 31.700 0.014 0.000 1.066 3026 G N -0.048 108.763 108.800 0.019 0.000 2.396 3026 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 3026 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 3026 G C 0.315 175.210 174.900 -0.009 0.000 1.166 3026 G CA 0.479 45.584 45.100 0.009 0.000 0.793 3026 G HN 0.521 nan 8.290 nan 0.000 0.533 3027 D N 0.276 120.667 120.400 -0.015 0.000 2.295 3027 D HA 0.294 4.934 4.640 0.000 0.000 0.248 3027 D C -1.391 174.897 176.300 -0.020 0.000 1.154 3027 D CA -2.435 51.547 54.000 -0.029 0.000 0.857 3027 D CB 1.918 42.697 40.800 -0.035 0.000 1.117 3027 D HN -0.079 nan 8.370 nan 0.000 0.468 3028 P HA -0.143 nan 4.420 nan 0.000 0.217 3028 P C 0.802 178.097 177.300 -0.008 0.000 1.148 3028 P CA 1.103 64.204 63.100 0.002 0.000 0.828 3028 P CB 0.317 32.010 31.700 -0.011 0.000 0.783 3029 E N -1.129 119.054 120.200 -0.028 0.000 2.274 3029 E HA -0.129 4.221 4.350 0.000 0.000 0.194 3029 E C 2.049 178.605 176.600 -0.073 0.000 0.996 3029 E CA 0.379 56.753 56.400 -0.043 0.000 0.840 3029 E CB -0.177 29.500 29.700 -0.039 0.000 0.772 3029 E HN 0.138 nan 8.360 nan 0.000 0.491 3030 R N 0.177 120.638 120.500 -0.066 0.000 2.275 3030 R HA -0.016 4.324 4.340 0.000 0.000 0.199 3030 R C 1.921 178.149 176.300 -0.121 0.000 0.989 3030 R CA 0.094 56.145 56.100 -0.081 0.000 1.016 3030 R CB 0.287 30.557 30.300 -0.051 0.000 0.918 3030 R HN -0.023 nan 8.270 nan 0.000 0.473 3031 V N 0.861 120.698 119.914 -0.128 0.000 2.261 3031 V HA -0.238 3.882 4.120 0.000 0.000 0.246 3031 V C 2.375 178.208 176.094 -0.435 0.000 1.047 3031 V CA 1.984 64.182 62.300 -0.169 0.000 1.015 3031 V CB -0.456 31.345 31.823 -0.036 0.000 0.642 3031 V HN 0.399 nan 8.190 nan 0.000 0.446 3032 E N 0.729 120.513 120.200 -0.694 0.000 2.085 3032 E HA -0.257 4.093 4.350 0.000 0.000 0.194 3032 E C 2.233 178.456 176.600 -0.629 0.000 0.994 3032 E CA 1.596 57.305 56.400 -1.152 0.000 0.801 3032 E CB -0.115 28.993 29.700 -0.987 0.000 0.743 3032 E HN 0.611 nan 8.360 nan 0.000 0.453 3033 K N 0.078 120.261 120.400 -0.363 0.000 2.032 3033 K HA -0.131 4.189 4.320 0.000 0.000 0.209 3033 K C 2.409 178.898 176.600 -0.184 0.000 1.048 3033 K CA 1.666 57.820 56.287 -0.223 0.000 0.927 3033 K CB -0.209 32.203 32.500 -0.146 0.000 0.712 3033 K HN 0.195 nan 8.250 nan 0.000 0.441 3034 I N 0.952 121.417 120.570 -0.174 0.000 2.202 3034 I HA -0.238 3.932 4.170 0.000 0.000 0.242 3034 I C 2.546 178.594 176.117 -0.115 0.000 1.091 3034 I CA 1.032 62.263 61.300 -0.116 0.000 1.368 3034 I CB -0.397 37.555 38.000 -0.081 0.000 1.058 3034 I HN 0.137 nan 8.210 nan 0.000 0.410 3035 A N 0.814 123.532 122.820 -0.171 0.000 1.940 3035 A HA -0.157 4.163 4.320 0.000 0.000 0.219 3035 A C 2.470 180.003 177.584 -0.086 0.000 1.176 3035 A CA 1.815 53.791 52.037 -0.100 0.000 0.631 3035 A CB -0.809 18.129 19.000 -0.104 0.000 0.814 3035 A HN 0.437 nan 8.150 nan 0.000 0.446 3036 A N -0.625 122.092 122.820 -0.172 0.000 2.121 3036 A HA 0.121 4.441 4.320 0.000 0.000 0.218 3036 A C 1.928 179.476 177.584 -0.060 0.000 1.154 3036 A CA 1.040 53.012 52.037 -0.109 0.000 0.679 3036 A CB -0.475 18.433 19.000 -0.152 0.000 0.795 3036 A HN 0.484 nan 8.150 nan 0.000 0.458 3037 L N -1.362 119.824 121.223 -0.061 0.000 2.395 3037 L HA 0.081 4.421 4.340 0.000 0.000 0.218 3037 L C 1.044 177.900 176.870 -0.024 0.000 1.130 3037 L CA 0.240 55.055 54.840 -0.041 0.000 0.826 3037 L CB -0.287 41.744 42.059 -0.046 0.000 0.941 3037 L HN 0.433 nan 8.230 nan 0.000 0.451 3038 M N -1.467 118.125 119.600 -0.014 0.000 2.811 3038 M HA 0.280 4.760 4.480 0.000 0.000 0.303 3038 M C -0.579 175.730 176.300 0.016 0.000 1.227 3038 M CA -0.867 54.434 55.300 0.001 0.000 0.874 3038 M CB 1.289 33.894 32.600 0.007 0.000 1.681 3038 M HN -0.178 nan 8.290 nan 0.000 0.500 3039 D N 1.322 121.733 120.400 0.018 0.000 2.341 3039 D HA 0.129 4.769 4.640 0.000 0.000 0.245 3039 D C -0.350 175.975 176.300 0.042 0.000 1.106 3039 D CA 0.149 54.164 54.000 0.024 0.000 0.905 3039 D CB 0.604 41.413 40.800 0.016 0.000 1.202 3039 D HN 0.448 nan 8.370 nan 0.000 0.426 3040 K N -0.333 120.095 120.400 0.046 0.000 3.278 3040 K HA -0.136 4.184 4.320 0.000 0.000 0.270 3040 K C -2.331 174.327 176.600 0.097 0.000 0.955 3040 K CA 0.061 56.382 56.287 0.057 0.000 0.723 3040 K CB -1.305 31.217 32.500 0.037 0.000 1.382 3040 K HN 0.369 nan 8.250 nan 0.000 0.461 3041 P HA 0.132 nan 4.420 nan 0.000 0.276 3041 P C -0.340 177.155 177.300 0.324 0.000 1.243 3041 P CA -0.060 63.217 63.100 0.295 0.000 0.768 3041 P CB 1.236 33.119 31.700 0.306 0.000 0.856 3042 V N 4.270 124.304 119.914 0.199 0.000 2.577 3042 V HA 0.275 4.395 4.120 0.000 0.000 0.303 3042 V C 0.431 176.114 176.094 -0.685 0.000 1.042 3042 V CA -0.923 61.265 62.300 -0.187 0.000 0.872 3042 V CB 2.098 33.850 31.823 -0.118 0.000 0.998 3042 V HN 0.471 nan 8.190 nan 0.000 0.423 3043 K N 3.463 123.005 120.400 -1.429 0.000 2.368 3043 K HA 0.377 4.697 4.320 0.000 0.000 0.282 3043 K C 0.283 176.450 176.600 -0.722 0.000 1.035 3043 K CA -0.154 55.098 56.287 -1.726 0.000 0.973 3043 K CB 0.727 32.350 32.500 -1.462 0.000 0.957 3043 K HN 0.638 nan 8.250 nan 0.000 0.474 3044 L N 2.687 123.608 121.223 -0.503 0.000 2.262 3044 L HA 0.319 4.659 4.340 0.000 0.000 0.197 3044 L C 0.550 177.321 176.870 -0.165 0.000 1.073 3044 L CA 0.196 54.898 54.840 -0.231 0.000 0.800 3044 L CB 0.173 42.167 42.059 -0.108 0.000 0.987 3044 L HN 0.735 nan 8.230 nan 0.000 0.470 3045 A N -1.212 121.526 122.820 -0.137 0.000 2.601 3045 A HA 0.641 4.961 4.320 0.000 0.000 0.291 3045 A C -1.193 176.319 177.584 -0.120 0.000 1.075 3045 A CA -0.296 51.673 52.037 -0.113 0.000 0.671 3045 A CB 1.754 20.768 19.000 0.023 0.000 1.277 3045 A HN -0.138 nan 8.150 nan 0.000 0.417 3046 S N 0.547 116.060 115.700 -0.310 0.000 2.737 3046 S HA 0.619 5.089 4.470 0.000 0.000 0.269 3046 S C -1.724 172.592 174.600 -0.473 0.000 1.150 3046 S CA -0.469 57.597 58.200 -0.223 0.000 1.077 3046 S CB 0.204 63.335 63.200 -0.114 0.000 1.075 3046 S HN 0.684 nan 8.310 nan 0.000 0.476 3047 H N 3.422 122.557 119.070 0.109 0.000 2.759 3047 H HA 0.538 5.094 4.556 0.000 0.000 0.354 3047 H C 0.605 176.004 175.328 0.119 0.000 1.074 3047 H CA -0.514 55.595 56.048 0.102 0.000 1.226 3047 H CB 1.512 31.337 29.762 0.105 0.000 1.648 3047 H HN 0.734 nan 8.280 nan 0.000 0.529 3048 R N 0.516 121.100 120.500 0.140 0.000 3.750 3048 R HA -0.230 4.110 4.340 0.000 0.000 0.495 3048 R C 1.062 177.266 176.300 -0.159 0.000 0.241 3048 R CA 1.886 57.980 56.100 -0.009 0.000 1.551 3048 R CB -0.746 29.560 30.300 0.010 0.000 0.956 3048 R HN 0.775 nan 8.270 nan 0.000 0.584 3049 E N 2.065 121.985 120.200 -0.467 0.000 2.445 3049 E HA 0.016 4.366 4.350 0.000 0.000 0.189 3049 E C -0.191 176.126 176.600 -0.472 0.000 1.069 3049 E CA 0.601 56.712 56.400 -0.481 0.000 0.871 3049 E CB 0.057 29.445 29.700 -0.520 0.000 0.991 3049 E HN 0.366 nan 8.360 nan 0.000 0.481 3050 F N 1.554 121.542 119.950 0.063 0.000 2.293 3050 F HA 0.298 4.825 4.527 0.000 0.000 0.370 3050 F C 0.139 175.986 175.800 0.079 0.000 1.090 3050 F CA -0.734 57.313 58.000 0.078 0.000 1.133 3050 F CB 1.449 40.512 39.000 0.104 0.000 1.360 3050 F HN -0.302 nan 8.300 nan 0.000 0.489 3051 T N 1.949 116.632 114.554 0.215 0.000 2.771 3051 T HA 0.469 4.819 4.350 0.000 0.000 0.281 3051 T C -0.264 174.588 174.700 0.253 0.000 0.982 3051 T CA -0.751 61.467 62.100 0.197 0.000 0.978 3051 T CB 1.153 70.126 68.868 0.175 0.000 0.930 3051 T HN 0.515 nan 8.240 nan 0.000 0.447 3052 S N 2.283 118.126 115.700 0.239 0.000 2.521 3052 S HA 0.766 5.236 4.470 0.000 0.000 0.295 3052 S C -1.561 173.180 174.600 0.235 0.000 1.098 3052 S CA -1.008 57.333 58.200 0.235 0.000 0.999 3052 S CB 1.201 64.489 63.200 0.147 0.000 1.034 3052 S HN 0.661 nan 8.310 nan 0.000 0.483 3053 W N 1.214 122.528 121.300 0.024 0.000 2.864 3053 W HA 0.655 5.315 4.660 0.000 0.000 0.343 3053 W C 0.196 176.719 176.519 0.008 0.000 1.109 3053 W CA -0.798 56.554 57.345 0.011 0.000 1.192 3053 W CB 1.902 31.366 29.460 0.007 0.000 1.426 3053 W HN 0.745 nan 8.180 nan 0.000 0.529 3054 R N 1.628 122.233 120.500 0.176 0.000 2.664 3054 R HA 0.898 5.238 4.340 0.000 0.000 0.286 3054 R C -0.718 175.674 176.300 0.153 0.000 0.967 3054 R CA -0.374 55.797 56.100 0.117 0.000 0.933 3054 R CB 1.504 31.826 30.300 0.037 0.000 1.146 3054 R HN 0.633 nan 8.270 nan 0.000 0.468 3055 A N 2.481 125.364 122.820 0.105 0.000 2.567 3055 A HA 0.510 4.830 4.320 0.000 0.000 0.289 3055 A C -1.564 176.048 177.584 0.047 0.000 1.177 3055 A CA -0.734 51.357 52.037 0.090 0.000 0.694 3055 A CB 1.757 20.813 19.000 0.093 0.000 1.292 3055 A HN 0.720 nan 8.150 nan 0.000 0.425 3056 E N -0.565 119.657 120.200 0.035 0.000 2.248 3056 E HA 0.554 4.904 4.350 0.000 0.000 0.267 3056 E C -2.045 174.561 176.600 0.010 0.000 0.877 3056 E CA -0.667 55.743 56.400 0.018 0.000 0.759 3056 E CB 2.353 32.062 29.700 0.015 0.000 1.182 3056 E HN 0.366 nan 8.360 nan 0.000 0.418 3057 L N 3.781 125.005 121.223 0.002 0.000 2.404 3057 L HA 0.281 4.621 4.340 0.000 0.000 0.272 3057 L C -1.066 175.800 176.870 -0.007 0.000 0.980 3057 L CA -0.156 54.681 54.840 -0.004 0.000 0.836 3057 L CB 1.154 43.208 42.059 -0.009 0.000 1.238 3057 L HN 0.517 nan 8.230 nan 0.000 0.408 3058 D N 4.457 124.853 120.400 -0.006 0.000 2.701 3058 D HA -0.217 4.423 4.640 0.000 0.000 0.235 3058 D C 1.149 177.446 176.300 -0.005 0.000 1.155 3058 D CA 1.423 55.419 54.000 -0.007 0.000 0.649 3058 D CB -0.994 39.800 40.800 -0.009 0.000 1.050 3058 D HN 1.167 nan 8.370 nan 0.000 0.425 3059 G N -0.805 107.993 108.800 -0.003 0.000 2.199 3059 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 3059 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 3059 G C 0.293 175.191 174.900 -0.003 0.000 0.982 3059 G CA 0.647 45.746 45.100 -0.002 0.000 0.632 3059 G HN 0.476 nan 8.290 nan 0.000 0.529 3060 K N 0.830 121.227 120.400 -0.005 0.000 2.206 3060 K HA 0.687 5.007 4.320 0.000 0.000 0.264 3060 K C 0.544 177.141 176.600 -0.006 0.000 0.967 3060 K CA -0.065 56.217 56.287 -0.008 0.000 0.844 3060 K CB 1.804 34.297 32.500 -0.012 0.000 1.099 3060 K HN 0.478 nan 8.250 nan 0.000 0.441 3061 A N 2.480 125.296 122.820 -0.006 0.000 2.511 3061 A HA 0.285 4.605 4.320 0.000 0.000 0.242 3061 A C -0.200 177.378 177.584 -0.009 0.000 1.069 3061 A CA -0.053 51.983 52.037 -0.003 0.000 0.763 3061 A CB 0.244 19.241 19.000 -0.004 0.000 1.001 3061 A HN 0.427 nan 8.150 nan 0.000 0.498 3062 V N 3.731 123.645 119.914 0.000 0.000 2.925 3062 V HA 0.398 4.518 4.120 0.000 0.000 0.311 3062 V C -0.482 175.621 176.094 0.015 0.000 1.104 3062 V CA -0.712 61.583 62.300 -0.007 0.000 0.954 3062 V CB 1.950 33.770 31.823 -0.006 0.000 1.022 3062 V HN 0.750 nan 8.190 nan 0.000 0.427 3063 I N 3.281 123.853 120.570 0.003 0.000 2.437 3063 I HA 0.529 4.699 4.170 0.000 0.000 0.298 3063 I C -0.308 175.843 176.117 0.058 0.000 0.984 3063 I CA -0.600 60.723 61.300 0.039 0.000 1.214 3063 I CB 1.857 39.869 38.000 0.020 0.000 1.365 3063 I HN 0.261 nan 8.210 nan 0.000 0.469 3064 V N 4.990 124.970 119.914 0.111 0.000 2.444 3064 V HA 0.413 4.533 4.120 0.000 0.000 0.294 3064 V C -0.426 175.760 176.094 0.153 0.000 1.022 3064 V CA -0.479 61.886 62.300 0.109 0.000 0.850 3064 V CB 1.990 33.863 31.823 0.083 0.000 0.992 3064 V HN 0.901 nan 8.190 nan 0.000 0.426 3065 C N 5.110 124.494 119.300 0.141 0.000 2.551 3065 C HA 0.700 5.160 4.460 0.000 0.000 0.332 3065 C C 0.598 175.691 174.990 0.173 0.000 1.139 3065 C CA -0.394 58.729 59.018 0.175 0.000 1.328 3065 C CB 1.085 28.929 27.740 0.173 0.000 1.903 3065 C HN 1.053 nan 8.230 nan 0.000 0.459 3066 S N 3.380 119.189 115.700 0.182 0.000 2.585 3066 S HA 0.358 4.828 4.470 0.000 0.000 0.273 3066 S C 0.919 175.663 174.600 0.240 0.000 1.339 3066 S CA 0.429 58.720 58.200 0.151 0.000 1.028 3066 S CB 1.237 64.489 63.200 0.087 0.000 0.906 3066 S HN 1.036 nan 8.310 nan 0.000 0.528 3067 T N -1.762 112.891 114.554 0.166 0.000 2.990 3067 T HA 0.528 4.878 4.350 0.000 0.000 0.250 3067 T C 1.181 175.939 174.700 0.097 0.000 1.041 3067 T CA 0.277 62.506 62.100 0.215 0.000 1.010 3067 T CB -0.856 68.086 68.868 0.123 0.000 1.003 3067 T HN 1.905 nan 8.240 nan 0.000 0.499 3068 G N 1.652 110.431 108.800 -0.035 0.000 2.855 3068 G HA2 -0.143 3.817 3.960 0.000 0.000 0.352 3068 G HA3 -0.143 3.817 3.960 0.000 0.000 0.352 3068 G C -0.531 174.341 174.900 -0.047 0.000 1.415 3068 G CA -0.480 44.555 45.100 -0.108 0.000 0.871 3068 G HN 0.650 nan 8.290 nan 0.000 0.543 3069 I N 2.142 122.676 120.570 -0.060 0.000 2.441 3069 I HA 0.509 4.679 4.170 0.000 0.000 0.287 3069 I C 1.119 177.224 176.117 -0.021 0.000 1.049 3069 I CA 1.267 62.545 61.300 -0.036 0.000 1.381 3069 I CB 0.621 38.591 38.000 -0.051 0.000 1.409 3069 I HN 1.953 nan 8.210 nan 0.000 0.523 3070 G N 3.866 112.663 108.800 -0.005 0.000 2.650 3070 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 3070 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 3070 G C 0.533 175.435 174.900 0.005 0.000 1.205 3070 G CA -0.500 44.600 45.100 -0.001 0.000 0.781 3070 G HN 0.933 nan 8.290 nan 0.000 0.648 3071 G N 0.720 109.519 108.800 -0.000 0.000 2.476 3071 G HA2 -0.007 3.953 3.960 0.000 0.000 0.218 3071 G HA3 -0.007 3.953 3.960 0.000 0.000 0.218 3071 G C 0.160 175.064 174.900 0.007 0.000 1.164 3071 G CA 2.235 47.334 45.100 -0.002 0.000 0.768 3071 G HN 0.701 nan 8.290 nan 0.000 0.560 3072 P HA -0.131 nan 4.420 nan 0.000 0.214 3072 P C 2.481 179.810 177.300 0.049 0.000 1.163 3072 P CA 2.497 65.601 63.100 0.007 0.000 0.889 3072 P CB -0.276 31.423 31.700 -0.002 0.000 0.790 3073 S N -2.019 113.726 115.700 0.075 0.000 2.402 3073 S HA -0.116 4.355 4.470 0.000 0.000 0.229 3073 S C 1.940 176.681 174.600 0.236 0.000 1.021 3073 S CA 1.737 60.056 58.200 0.199 0.000 0.974 3073 S CB -1.985 61.285 63.200 0.116 0.000 0.800 3073 S HN 0.092 nan 8.310 nan 0.000 0.484 3074 T N 3.181 117.805 114.554 0.116 0.000 2.684 3074 T HA -0.145 4.205 4.350 0.000 0.000 0.267 3074 T C 2.340 177.034 174.700 -0.009 0.000 1.036 3074 T CA 1.989 64.125 62.100 0.060 0.000 1.148 3074 T CB -0.803 68.068 68.868 0.004 0.000 0.863 3074 T HN 0.801 nan 8.240 nan 0.000 0.436 3075 S N 1.207 116.907 115.700 0.000 0.000 2.399 3075 S HA -0.036 4.434 4.470 0.000 0.000 0.231 3075 S C 2.078 176.674 174.600 -0.006 0.000 1.022 3075 S CA 0.791 58.992 58.200 0.002 0.000 0.983 3075 S CB -0.754 62.545 63.200 0.164 0.000 0.803 3075 S HN 0.509 nan 8.310 nan 0.000 0.480 3076 I N 2.195 122.745 120.570 -0.034 0.000 2.163 3076 I HA -0.116 4.054 4.170 0.000 0.000 0.240 3076 I C 3.142 179.118 176.117 -0.236 0.000 1.081 3076 I CA 1.150 62.358 61.300 -0.153 0.000 1.353 3076 I CB -0.755 37.050 38.000 -0.325 0.000 1.054 3076 I HN 0.431 nan 8.210 nan 0.000 0.407 3077 A N 0.480 123.140 122.820 -0.266 0.000 1.883 3077 A HA -0.167 4.153 4.320 0.000 0.000 0.217 3077 A C 2.420 179.962 177.584 -0.071 0.000 1.186 3077 A CA 1.942 53.847 52.037 -0.221 0.000 0.624 3077 A CB -1.029 17.965 19.000 -0.009 0.000 0.822 3077 A HN 0.249 nan 8.150 nan 0.000 0.444 3078 V N 0.163 119.998 119.914 -0.131 0.000 2.295 3078 V HA -0.250 3.870 4.120 0.000 0.000 0.246 3078 V C 2.633 178.632 176.094 -0.159 0.000 1.049 3078 V CA 2.470 64.579 62.300 -0.319 0.000 1.024 3078 V CB -0.799 30.636 31.823 -0.647 0.000 0.648 3078 V HN 0.766 nan 8.190 nan 0.000 0.447 3079 E N 0.951 121.092 120.200 -0.099 0.000 2.058 3079 E HA -0.252 4.098 4.350 0.000 0.000 0.194 3079 E C 2.083 178.711 176.600 0.047 0.000 0.997 3079 E CA 2.064 58.463 56.400 -0.001 0.000 0.801 3079 E CB -0.328 29.403 29.700 0.051 0.000 0.746 3079 E HN 0.682 nan 8.360 nan 0.000 0.450 3080 E N -0.147 120.070 120.200 0.027 0.000 2.107 3080 E HA -0.104 4.246 4.350 0.000 0.000 0.191 3080 E C 2.293 178.935 176.600 0.070 0.000 0.982 3080 E CA 0.922 57.347 56.400 0.042 0.000 0.809 3080 E CB -0.120 29.584 29.700 0.008 0.000 0.756 3080 E HN 0.311 nan 8.360 nan 0.000 0.459 3081 L N 0.684 121.976 121.223 0.115 0.000 2.046 3081 L HA -0.170 4.170 4.340 0.000 0.000 0.208 3081 L C 2.622 179.608 176.870 0.194 0.000 1.077 3081 L CA 0.987 55.931 54.840 0.173 0.000 0.747 3081 L CB -0.475 41.771 42.059 0.313 0.000 0.896 3081 L HN 0.137 nan 8.230 nan 0.000 0.432 3082 A N -0.467 122.530 122.820 0.294 0.000 1.908 3082 A HA -0.271 4.049 4.320 0.000 0.000 0.218 3082 A C 2.211 179.866 177.584 0.118 0.000 1.181 3082 A CA 1.655 53.835 52.037 0.238 0.000 0.627 3082 A CB -0.517 18.615 19.000 0.219 0.000 0.818 3082 A HN 0.490 nan 8.150 nan 0.000 0.445 3083 Q N -0.730 119.126 119.800 0.093 0.000 2.181 3083 Q HA -0.082 4.258 4.340 0.000 0.000 0.205 3083 Q C 1.712 177.742 176.000 0.050 0.000 0.980 3083 Q CA 1.301 57.142 55.803 0.063 0.000 0.862 3083 Q CB -0.265 28.508 28.738 0.057 0.000 0.905 3083 Q HN 0.691 nan 8.270 nan 0.000 0.429 3084 L N -1.465 119.788 121.223 0.051 0.000 2.558 3084 L HA 0.126 4.466 4.340 0.000 0.000 0.225 3084 L C 1.182 178.064 176.870 0.019 0.000 1.128 3084 L CA 0.538 55.398 54.840 0.032 0.000 0.868 3084 L CB 0.333 42.411 42.059 0.031 0.000 1.006 3084 L HN 0.412 nan 8.230 nan 0.000 0.454 3085 G N -0.512 108.302 108.800 0.023 0.000 2.205 3085 G HA2 -0.164 3.796 3.960 0.000 0.000 0.180 3085 G HA3 -0.164 3.796 3.960 0.000 0.000 0.180 3085 G C 0.203 175.085 174.900 -0.030 0.000 1.004 3085 G CA -0.736 44.366 45.100 0.003 0.000 0.670 3085 G HN 0.032 nan 8.290 nan 0.000 0.496 3086 I N 1.269 121.806 120.570 -0.056 0.000 2.618 3086 I HA 0.299 4.469 4.170 0.000 0.000 0.284 3086 I C 1.307 177.311 176.117 -0.189 0.000 1.146 3086 I CA 0.279 61.444 61.300 -0.224 0.000 1.425 3086 I CB 0.970 38.703 38.000 -0.445 0.000 1.383 3086 I HN 0.092 nan 8.210 nan 0.000 0.562 3087 R N 2.965 123.331 120.500 -0.223 0.000 2.469 3087 R HA 0.196 4.536 4.340 0.000 0.000 0.250 3087 R C -0.160 176.096 176.300 -0.074 0.000 0.909 3087 R CA 0.231 56.294 56.100 -0.062 0.000 1.050 3087 R CB 0.520 30.808 30.300 -0.020 0.000 1.256 3087 R HN 0.530 nan 8.270 nan 0.000 0.550 3088 T N 1.284 115.664 114.554 -0.289 0.000 2.841 3088 T HA 0.591 4.941 4.350 0.000 0.000 0.285 3088 T C -1.046 173.417 174.700 -0.395 0.000 0.991 3088 T CA -0.291 61.704 62.100 -0.176 0.000 0.966 3088 T CB 1.288 70.096 68.868 -0.100 0.000 0.962 3088 T HN -0.169 nan 8.240 nan 0.000 0.438 3089 F N 2.577 122.524 119.950 -0.006 0.000 2.518 3089 F HA 0.578 5.105 4.527 0.000 0.000 0.323 3089 F C -0.316 175.480 175.800 -0.007 0.000 1.129 3089 F CA -1.076 56.920 58.000 -0.006 0.000 0.920 3089 F CB 1.403 40.395 39.000 -0.014 0.000 1.160 3089 F HN 0.217 nan 8.300 nan 0.000 0.440 3090 L N 4.113 125.418 121.223 0.137 0.000 2.316 3090 L HA 0.524 4.864 4.340 0.000 0.000 0.280 3090 L C -0.049 176.869 176.870 0.081 0.000 1.006 3090 L CA -0.708 54.181 54.840 0.081 0.000 0.836 3090 L CB 1.737 43.815 42.059 0.031 0.000 1.221 3090 L HN 0.592 nan 8.230 nan 0.000 0.418 3091 R N 4.067 124.609 120.500 0.069 0.000 2.340 3091 R HA 0.441 4.781 4.340 0.000 0.000 0.300 3091 R C -0.849 175.471 176.300 0.032 0.000 1.069 3091 R CA -0.352 55.779 56.100 0.052 0.000 0.984 3091 R CB 1.045 31.367 30.300 0.038 0.000 1.003 3091 R HN 0.518 nan 8.270 nan 0.000 0.459 3092 I N 4.680 125.267 120.570 0.028 0.000 2.410 3092 I HA 0.518 4.688 4.170 0.000 0.000 0.286 3092 I C -0.726 175.401 176.117 0.016 0.000 1.009 3092 I CA -0.046 61.265 61.300 0.017 0.000 1.111 3092 I CB 1.152 39.158 38.000 0.010 0.000 1.262 3092 I HN 0.875 nan 8.210 nan 0.000 0.443 3093 G N 4.830 113.639 108.800 0.016 0.000 3.015 3093 G HA2 0.694 4.654 3.960 0.000 0.000 0.281 3093 G HA3 0.694 4.654 3.960 0.000 0.000 0.281 3093 G C -0.922 173.989 174.900 0.017 0.000 1.386 3093 G CA -0.408 44.701 45.100 0.016 0.000 0.959 3093 G HN 0.580 nan 8.290 nan 0.000 0.522 3094 T N -2.792 111.775 114.554 0.021 0.000 2.918 3094 T HA 0.727 5.077 4.350 0.000 0.000 0.286 3094 T C -0.435 174.286 174.700 0.035 0.000 1.026 3094 T CA -0.687 61.428 62.100 0.026 0.000 1.031 3094 T CB 2.033 70.916 68.868 0.026 0.000 1.046 3094 T HN 0.776 nan 8.240 nan 0.000 0.479 3095 T N 0.042 114.615 114.554 0.033 0.000 2.932 3095 T HA 0.642 4.992 4.350 0.000 0.000 0.318 3095 T C -0.360 174.356 174.700 0.026 0.000 1.265 3095 T CA -0.481 61.638 62.100 0.032 0.000 1.036 3095 T CB 1.291 70.168 68.868 0.015 0.000 1.209 3095 T HN 1.133 nan 8.240 nan 0.000 0.484 3096 G N 2.084 110.903 108.800 0.031 0.000 2.329 3096 G HA2 0.620 4.580 3.960 0.000 0.000 0.309 3096 G HA3 0.620 4.580 3.960 0.000 0.000 0.309 3096 G C 0.126 175.030 174.900 0.007 0.000 1.110 3096 G CA -0.218 44.895 45.100 0.022 0.000 0.923 3096 G HN 0.991 nan 8.290 nan 0.000 0.430 3097 A N 2.327 125.129 122.820 -0.031 0.000 2.371 3097 A HA 0.537 4.857 4.320 0.000 0.000 0.257 3097 A C 1.106 178.647 177.584 -0.072 0.000 1.089 3097 A CA -0.386 51.601 52.037 -0.083 0.000 0.794 3097 A CB 0.266 19.191 19.000 -0.124 0.000 1.029 3097 A HN 1.259 nan 8.150 nan 0.000 0.488 3098 I N -2.097 118.407 120.570 -0.110 0.000 4.154 3098 I HA 0.239 4.409 4.170 0.000 0.000 0.334 3098 I C -0.155 175.920 176.117 -0.071 0.000 1.371 3098 I CA -0.326 60.931 61.300 -0.071 0.000 1.110 3098 I CB 0.216 38.157 38.000 -0.099 0.000 1.085 3098 I HN 0.322 nan 8.210 nan 0.000 0.398 3099 Q N 2.237 121.956 119.800 -0.134 0.000 2.257 3099 Q HA 0.364 4.704 4.340 0.000 0.000 0.255 3099 Q C -1.905 174.002 176.000 -0.154 0.000 0.920 3099 Q CA -1.980 53.743 55.803 -0.133 0.000 0.927 3099 Q CB 1.761 30.353 28.738 -0.244 0.000 1.229 3099 Q HN 0.014 nan 8.270 nan 0.000 0.433 3100 P HA -0.153 nan 4.420 nan 0.000 0.220 3100 P C 0.874 178.168 177.300 -0.010 0.000 1.148 3100 P CA 1.330 64.427 63.100 -0.006 0.000 0.803 3100 P CB 0.102 31.829 31.700 0.045 0.000 0.782 3101 H N -1.362 117.678 119.070 -0.050 0.000 2.551 3101 H HA 0.137 4.693 4.556 0.000 0.000 0.266 3101 H C 0.392 175.678 175.328 -0.070 0.000 0.977 3101 H CA 0.060 56.085 56.048 -0.038 0.000 1.163 3101 H CB -0.593 29.159 29.762 -0.017 0.000 1.381 3101 H HN 0.143 nan 8.280 nan 0.000 0.581 3102 I N 3.722 123.952 120.570 -0.567 0.000 2.291 3102 I HA 0.048 4.218 4.170 0.000 0.000 0.290 3102 I C -0.315 175.697 176.117 -0.175 0.000 1.050 3102 I CA -0.542 60.471 61.300 -0.477 0.000 1.245 3102 I CB 0.539 38.141 38.000 -0.663 0.000 1.405 3102 I HN 0.079 nan 8.210 nan 0.000 0.478 3103 N N 5.502 124.172 118.700 -0.052 0.000 2.503 3103 N HA 0.188 4.928 4.740 0.000 0.000 0.267 3103 N C -0.213 175.285 175.510 -0.019 0.000 1.214 3103 N CA -0.513 52.525 53.050 -0.020 0.000 0.959 3103 N CB 1.438 39.932 38.487 0.011 0.000 1.142 3103 N HN 0.185 nan 8.380 nan 0.000 0.455 3104 V N 0.947 120.850 119.914 -0.019 0.000 2.540 3104 V HA 0.232 4.352 4.120 0.000 0.000 0.297 3104 V C 1.520 177.603 176.094 -0.020 0.000 1.024 3104 V CA 1.562 63.852 62.300 -0.016 0.000 1.105 3104 V CB 0.044 31.860 31.823 -0.011 0.000 0.938 3104 V HN 1.065 nan 8.190 nan 0.000 0.482 3105 G N 3.959 112.748 108.800 -0.019 0.000 2.259 3105 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 3105 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 3105 G C 0.023 174.904 174.900 -0.032 0.000 1.001 3105 G CA -0.019 45.056 45.100 -0.041 0.000 0.627 3105 G HN 0.660 nan 8.290 nan 0.000 0.501 3106 D N 0.267 120.671 120.400 0.007 0.000 2.364 3106 D HA 0.425 5.065 4.640 0.000 0.000 0.236 3106 D C 0.610 176.954 176.300 0.073 0.000 1.221 3106 D CA 0.382 54.417 54.000 0.058 0.000 0.891 3106 D CB 1.248 42.130 40.800 0.138 0.000 1.190 3106 D HN 0.308 nan 8.370 nan 0.000 0.449 3107 V N 1.767 121.738 119.914 0.096 0.000 2.417 3107 V HA 0.351 4.471 4.120 0.000 0.000 0.291 3107 V C -0.031 176.118 176.094 0.092 0.000 1.024 3107 V CA -0.709 61.641 62.300 0.084 0.000 0.861 3107 V CB 1.236 33.108 31.823 0.081 0.000 0.985 3107 V HN 0.258 nan 8.190 nan 0.000 0.436 3108 L N 5.355 126.620 121.223 0.070 0.000 2.325 3108 L HA 0.618 4.958 4.340 0.000 0.000 0.281 3108 L C -0.651 176.242 176.870 0.037 0.000 1.004 3108 L CA -0.768 54.113 54.840 0.068 0.000 0.823 3108 L CB 1.928 44.011 42.059 0.041 0.000 1.236 3108 L HN 0.338 nan 8.230 nan 0.000 0.415 3109 V N 1.928 121.863 119.914 0.034 0.000 2.370 3109 V HA 0.278 4.398 4.120 0.000 0.000 0.279 3109 V C 0.360 176.462 176.094 0.013 0.000 1.029 3109 V CA -0.359 61.950 62.300 0.014 0.000 0.870 3109 V CB 1.617 33.440 31.823 0.000 0.000 0.984 3109 V HN 0.720 nan 8.190 nan 0.000 0.451 3110 T N 3.577 118.134 114.554 0.005 0.000 2.728 3110 T HA 0.179 4.529 4.350 0.000 0.000 0.296 3110 T C 1.367 176.070 174.700 0.005 0.000 0.940 3110 T CA 0.217 62.317 62.100 0.000 0.000 1.013 3110 T CB 1.113 69.977 68.868 -0.008 0.000 0.912 3110 T HN 0.980 nan 8.240 nan 0.000 0.484 3111 T N 0.954 115.514 114.554 0.009 0.000 2.896 3111 T HA 0.424 4.774 4.350 0.000 0.000 0.263 3111 T C 0.749 175.458 174.700 0.014 0.000 1.050 3111 T CA 0.358 62.470 62.100 0.020 0.000 1.140 3111 T CB 0.131 69.017 68.868 0.030 0.000 0.877 3111 T HN 0.747 nan 8.240 nan 0.000 0.457 3112 A N -0.139 122.680 122.820 -0.002 0.000 2.586 3112 A HA 0.665 4.985 4.320 0.000 0.000 0.291 3112 A C -1.061 176.504 177.584 -0.032 0.000 1.062 3112 A CA -0.857 51.173 52.037 -0.011 0.000 0.666 3112 A CB 1.196 20.188 19.000 -0.014 0.000 1.281 3112 A HN 0.219 nan 8.150 nan 0.000 0.421 3113 S N -0.263 115.415 115.700 -0.037 0.000 2.513 3113 S HA 0.589 5.059 4.470 0.000 0.000 0.299 3113 S C -0.392 174.153 174.600 -0.092 0.000 1.087 3113 S CA -0.563 57.596 58.200 -0.069 0.000 1.012 3113 S CB 1.692 64.862 63.200 -0.050 0.000 1.044 3113 S HN 0.915 nan 8.310 nan 0.000 0.485 3114 V N 3.353 123.160 119.914 -0.179 0.000 2.479 3114 V HA 0.164 4.284 4.120 0.000 0.000 0.281 3114 V C 0.596 176.599 176.094 -0.153 0.000 1.031 3114 V CA 0.001 62.156 62.300 -0.243 0.000 1.038 3114 V CB -0.185 31.283 31.823 -0.592 0.000 0.981 3114 V HN 0.696 nan 8.190 nan 0.000 0.478 3115 R N 5.395 125.861 120.500 -0.057 0.000 2.893 3115 R HA 0.311 4.651 4.340 0.000 0.000 0.243 3115 R C 0.041 176.372 176.300 0.052 0.000 1.481 3115 R CA -0.104 56.003 56.100 0.011 0.000 1.250 3115 R CB 0.004 30.337 30.300 0.054 0.000 1.213 3115 R HN 0.673 nan 8.270 nan 0.000 0.609 3116 L N 2.111 123.366 121.223 0.053 0.000 2.912 3116 L HA 0.140 4.480 4.340 0.000 0.000 0.240 3116 L C 0.259 177.209 176.870 0.133 0.000 1.262 3116 L CA -0.289 54.648 54.840 0.162 0.000 1.058 3116 L CB -0.641 41.553 42.059 0.224 0.000 1.383 3116 L HN 0.511 nan 8.230 nan 0.000 0.512 3117 D N -1.301 119.154 120.400 0.092 0.000 2.525 3117 D HA 0.324 4.964 4.640 0.000 0.000 0.249 3117 D C 0.741 177.089 176.300 0.079 0.000 1.072 3117 D CA -0.366 53.674 54.000 0.067 0.000 1.067 3117 D CB 1.899 42.722 40.800 0.038 0.000 1.282 3117 D HN -0.070 nan 8.370 nan 0.000 0.587 3118 G N -1.174 107.655 108.800 0.048 0.000 2.724 3118 G HA2 0.237 4.197 3.960 0.000 0.000 0.205 3118 G HA3 0.237 4.197 3.960 0.000 0.000 0.205 3118 G C 1.291 176.179 174.900 -0.020 0.000 1.112 3118 G CA 0.590 45.721 45.100 0.051 0.000 0.793 3118 G HN 0.615 nan 8.290 nan 0.000 0.526 3119 A N 1.826 124.582 122.820 -0.108 0.000 1.933 3119 A HA -0.019 4.301 4.320 0.000 0.000 0.218 3119 A C 2.689 180.342 177.584 0.114 0.000 1.175 3119 A CA 2.447 54.371 52.037 -0.189 0.000 0.628 3119 A CB -0.734 18.221 19.000 -0.075 0.000 0.814 3119 A HN 0.752 nan 8.150 nan 0.000 0.444 3120 S N 0.322 116.113 115.700 0.152 0.000 2.387 3120 S HA -0.165 4.305 4.470 0.000 0.000 0.230 3120 S C 1.762 176.515 174.600 0.255 0.000 1.035 3120 S CA 1.613 59.945 58.200 0.220 0.000 1.014 3120 S CB -0.815 62.464 63.200 0.131 0.000 0.836 3120 S HN 0.454 nan 8.310 nan 0.000 0.466 3121 L N 0.809 122.161 121.223 0.214 0.000 2.362 3121 L HA -0.027 4.313 4.340 0.000 0.000 0.219 3121 L C 2.401 179.377 176.870 0.177 0.000 1.134 3121 L CA 1.160 56.115 54.840 0.193 0.000 0.807 3121 L CB -0.696 41.475 42.059 0.186 0.000 0.927 3121 L HN 0.512 nan 8.230 nan 0.000 0.447 3122 H N -1.850 117.180 119.070 -0.067 0.000 2.555 3122 H HA -0.002 4.555 4.556 0.000 0.000 0.269 3122 H C 1.287 176.274 175.328 -0.568 0.000 0.988 3122 H CA 0.611 56.474 56.048 -0.309 0.000 1.178 3122 H CB 0.382 29.903 29.762 -0.403 0.000 1.373 3122 H HN 0.357 nan 8.280 nan 0.000 0.588 3123 F N -0.371 119.607 119.950 0.047 0.000 2.667 3123 F HA 0.427 4.954 4.527 -0.000 0.000 0.288 3123 F C 0.848 176.568 175.800 -0.135 0.000 1.086 3123 F CA -0.019 57.950 58.000 -0.052 0.000 1.297 3123 F CB 1.034 39.989 39.000 -0.076 0.000 1.059 3123 F HN -0.041 nan 8.300 nan 0.000 0.624 3124 A N 0.405 123.259 122.820 0.057 0.000 2.574 3124 A HA 0.633 4.954 4.320 0.000 0.000 0.297 3124 A C -2.793 174.821 177.584 0.049 0.000 1.062 3124 A CA -1.447 50.553 52.037 -0.062 0.000 0.686 3124 A CB 0.701 19.502 19.000 -0.333 0.000 1.285 3124 A HN -0.180 nan 8.150 nan 0.000 0.403 3125 P HA 0.126 nan 4.420 nan 0.000 0.272 3125 P C 0.798 178.181 177.300 0.138 0.000 1.240 3125 P CA -0.241 62.912 63.100 0.089 0.000 0.791 3125 P CB 0.462 32.209 31.700 0.078 0.000 0.978 3126 M N 1.192 120.860 119.600 0.114 0.000 2.267 3126 M HA -0.169 4.312 4.480 0.000 0.000 0.263 3126 M C 1.444 177.819 176.300 0.126 0.000 1.063 3126 M CA 1.879 57.250 55.300 0.119 0.000 1.090 3126 M CB -1.224 31.431 32.600 0.093 0.000 1.392 3126 M HN 0.298 nan 8.290 nan 0.000 0.422 3127 E N -0.943 119.331 120.200 0.123 0.000 2.265 3127 E HA -0.080 4.270 4.350 0.000 0.000 0.196 3127 E C 0.201 176.875 176.600 0.123 0.000 0.996 3127 E CA 0.517 56.980 56.400 0.105 0.000 0.832 3127 E CB -0.393 29.361 29.700 0.090 0.000 0.756 3127 E HN 0.482 nan 8.360 nan 0.000 0.491 3128 F N 2.407 122.378 119.950 0.036 0.000 2.495 3128 F HA 0.170 4.697 4.527 0.000 0.000 0.365 3128 F C -1.999 173.819 175.800 0.031 0.000 1.090 3128 F CA -2.855 55.166 58.000 0.035 0.000 1.235 3128 F CB 0.624 39.651 39.000 0.044 0.000 1.119 3128 F HN -0.130 nan 8.300 nan 0.000 0.562 3129 P HA 0.164 nan 4.420 nan 0.000 0.281 3129 P C -1.269 176.033 177.300 0.003 0.000 1.252 3129 P CA -0.415 62.587 63.100 -0.162 0.000 0.778 3129 P CB 1.266 32.809 31.700 -0.261 0.000 0.895 3130 A N 4.033 126.896 122.820 0.072 0.000 3.026 3130 A HA 0.267 4.587 4.320 0.000 0.000 0.272 3130 A C 0.247 177.855 177.584 0.040 0.000 1.782 3130 A CA -0.295 51.798 52.037 0.093 0.000 1.451 3130 A CB -0.957 18.079 19.000 0.060 0.000 1.081 3130 A HN 0.473 nan 8.150 nan 0.000 0.611 3131 V N 2.020 121.958 119.914 0.040 0.000 2.483 3131 V HA 0.720 4.840 4.120 0.000 0.000 0.295 3131 V C 0.585 176.706 176.094 0.045 0.000 1.035 3131 V CA -0.230 62.080 62.300 0.018 0.000 0.896 3131 V CB 1.412 33.220 31.823 -0.025 0.000 0.986 3131 V HN 0.937 nan 8.190 nan 0.000 0.447 3132 A N 4.253 127.098 122.820 0.041 0.000 2.332 3132 A HA 0.406 4.726 4.320 0.000 0.000 0.258 3132 A C 0.053 177.682 177.584 0.074 0.000 1.087 3132 A CA -0.201 51.865 52.037 0.049 0.000 0.802 3132 A CB 0.183 19.203 19.000 0.033 0.000 1.042 3132 A HN 1.038 nan 8.150 nan 0.000 0.489 3133 D N -0.024 120.423 120.400 0.077 0.000 2.424 3133 D HA 0.112 4.752 4.640 0.000 0.000 0.244 3133 D C 0.674 177.044 176.300 0.117 0.000 1.134 3133 D CA -0.001 54.061 54.000 0.103 0.000 0.881 3133 D CB 0.162 41.015 40.800 0.087 0.000 1.191 3133 D HN 0.379 nan 8.370 nan 0.000 0.445 3134 F N 4.038 123.997 119.950 0.015 0.000 2.134 3134 F HA -0.108 4.420 4.527 0.000 0.000 0.299 3134 F C 2.043 177.848 175.800 0.010 0.000 1.097 3134 F CA 1.750 59.756 58.000 0.010 0.000 1.264 3134 F CB -0.442 38.561 39.000 0.006 0.000 1.001 3134 F HN 0.503 nan 8.300 nan 0.000 0.479 3135 A N -0.431 122.393 122.820 0.006 0.000 1.883 3135 A HA -0.233 4.087 4.320 0.000 0.000 0.217 3135 A C 2.390 179.894 177.584 -0.133 0.000 1.186 3135 A CA 1.904 53.888 52.037 -0.088 0.000 0.624 3135 A CB -1.667 17.349 19.000 0.026 0.000 0.822 3135 A HN 0.568 nan 8.150 nan 0.000 0.444 3136 C N -1.094 118.167 119.300 -0.066 0.000 2.432 3136 C HA -0.086 4.374 4.460 0.000 0.000 0.277 3136 C C 3.055 177.990 174.990 -0.092 0.000 1.249 3136 C CA 1.545 60.530 59.018 -0.054 0.000 1.725 3136 C CB -1.590 26.147 27.740 -0.004 0.000 2.028 3136 C HN 0.656 nan 8.230 nan 0.000 0.477 3137 T N 0.510 114.993 114.554 -0.117 0.000 2.746 3137 T HA -0.167 4.183 4.350 0.000 0.000 0.267 3137 T C 1.788 176.365 174.700 -0.205 0.000 1.039 3137 T CA 2.148 64.170 62.100 -0.130 0.000 1.142 3137 T CB -0.554 68.255 68.868 -0.099 0.000 0.866 3137 T HN 0.595 nan 8.240 nan 0.000 0.444 3138 T N 2.006 116.339 114.554 -0.368 0.000 2.708 3138 T HA -0.053 4.297 4.350 0.000 0.000 0.266 3138 T C 2.420 176.999 174.700 -0.201 0.000 1.037 3138 T CA 1.248 63.122 62.100 -0.376 0.000 1.146 3138 T CB -0.602 67.906 68.868 -0.600 0.000 0.865 3138 T HN 0.446 nan 8.240 nan 0.000 0.435 3139 A N 1.110 123.833 122.820 -0.162 0.000 1.908 3139 A HA -0.018 4.302 4.320 0.000 0.000 0.218 3139 A C 2.310 179.846 177.584 -0.080 0.000 1.181 3139 A CA 1.304 53.280 52.037 -0.100 0.000 0.627 3139 A CB -0.878 18.076 19.000 -0.077 0.000 0.818 3139 A HN 0.480 nan 8.150 nan 0.000 0.445 3140 L N -0.695 120.481 121.223 -0.078 0.000 2.046 3140 L HA -0.158 4.182 4.340 0.000 0.000 0.208 3140 L C 2.532 179.368 176.870 -0.057 0.000 1.077 3140 L CA 1.059 55.865 54.840 -0.057 0.000 0.747 3140 L CB -0.534 41.498 42.059 -0.044 0.000 0.896 3140 L HN 0.249 nan 8.230 nan 0.000 0.432 3141 V N -0.270 119.601 119.914 -0.071 0.000 2.307 3141 V HA -0.259 3.861 4.120 0.000 0.000 0.245 3141 V C 2.341 178.401 176.094 -0.057 0.000 1.045 3141 V CA 1.799 64.063 62.300 -0.060 0.000 1.024 3141 V CB -0.443 31.339 31.823 -0.069 0.000 0.651 3141 V HN 0.440 nan 8.190 nan 0.000 0.449 3142 E N 0.157 120.317 120.200 -0.066 0.000 2.150 3142 E HA -0.158 4.192 4.350 0.000 0.000 0.193 3142 E C 2.280 178.850 176.600 -0.050 0.000 0.985 3142 E CA 1.190 57.557 56.400 -0.055 0.000 0.814 3142 E CB -0.292 29.372 29.700 -0.059 0.000 0.752 3142 E HN 0.604 nan 8.360 nan 0.000 0.466 3143 A N 1.333 124.121 122.820 -0.054 0.000 1.930 3143 A HA -0.048 4.273 4.320 0.000 0.000 0.217 3143 A C 2.361 179.910 177.584 -0.059 0.000 1.175 3143 A CA 1.448 53.453 52.037 -0.055 0.000 0.627 3143 A CB -0.473 18.494 19.000 -0.055 0.000 0.815 3143 A HN 0.284 nan 8.150 nan 0.000 0.443 3144 A N -0.324 122.465 122.820 -0.052 0.000 1.969 3144 A HA -0.116 4.204 4.320 0.000 0.000 0.218 3144 A C 2.086 179.647 177.584 -0.039 0.000 1.169 3144 A CA 1.820 53.830 52.037 -0.046 0.000 0.635 3144 A CB -0.335 18.647 19.000 -0.030 0.000 0.810 3144 A HN 0.525 nan 8.150 nan 0.000 0.445 3145 K N 0.262 120.639 120.400 -0.038 0.000 2.062 3145 K HA -0.104 4.216 4.320 0.000 0.000 0.205 3145 K C 2.445 179.027 176.600 -0.030 0.000 1.051 3145 K CA 1.499 57.767 56.287 -0.030 0.000 0.941 3145 K CB -0.159 32.324 32.500 -0.029 0.000 0.719 3145 K HN 0.645 nan 8.250 nan 0.000 0.440 3146 S N 0.890 116.567 115.700 -0.037 0.000 2.399 3146 S HA -0.091 4.379 4.470 0.000 0.000 0.231 3146 S C 1.815 176.389 174.600 -0.044 0.000 1.022 3146 S CA 0.877 59.055 58.200 -0.037 0.000 0.983 3146 S CB -0.252 62.924 63.200 -0.040 0.000 0.803 3146 S HN 0.091 nan 8.310 nan 0.000 0.480 3147 I N 1.835 122.367 120.570 -0.064 0.000 3.059 3147 I HA 0.172 4.342 4.170 0.000 0.000 0.270 3147 I C 2.050 178.140 176.117 -0.045 0.000 1.238 3147 I CA 0.954 62.198 61.300 -0.094 0.000 1.478 3147 I CB -1.845 36.039 38.000 -0.192 0.000 1.097 3147 I HN 0.589 nan 8.210 nan 0.000 0.455 3148 G N 1.587 110.377 108.800 -0.017 0.000 2.147 3148 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 3148 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 3148 G C 0.546 175.483 174.900 0.061 0.000 1.005 3148 G CA 0.296 45.406 45.100 0.017 0.000 0.713 3148 G HN 0.669 nan 8.290 nan 0.000 0.515 3149 A N 0.006 122.874 122.820 0.080 0.000 2.388 3149 A HA 0.674 4.994 4.320 0.000 0.000 0.257 3149 A C 0.916 178.530 177.584 0.052 0.000 1.095 3149 A CA 0.806 52.944 52.037 0.168 0.000 0.791 3149 A CB 0.368 19.495 19.000 0.212 0.000 1.029 3149 A HN 0.859 nan 8.150 nan 0.000 0.489 3150 T N 3.120 117.691 114.554 0.028 0.000 2.754 3150 T HA 0.340 4.690 4.350 0.000 0.000 0.282 3150 T C 0.123 174.764 174.700 -0.100 0.000 0.923 3150 T CA 0.752 62.822 62.100 -0.051 0.000 1.164 3150 T CB -0.414 68.439 68.868 -0.024 0.000 0.873 3150 T HN 0.619 nan 8.240 nan 0.000 0.537 3151 T N 4.849 119.277 114.554 -0.211 0.000 2.824 3151 T HA 0.382 4.732 4.350 0.000 0.000 0.282 3151 T C -0.525 173.950 174.700 -0.375 0.000 0.993 3151 T CA -0.794 61.200 62.100 -0.177 0.000 0.967 3151 T CB 0.936 69.757 68.868 -0.079 0.000 0.960 3151 T HN 0.542 nan 8.240 nan 0.000 0.441 3152 H N 1.031 120.115 119.070 0.023 0.000 2.538 3152 H HA 0.585 5.141 4.556 0.000 0.000 0.353 3152 H C -0.973 174.366 175.328 0.018 0.000 1.109 3152 H CA -0.621 55.447 56.048 0.033 0.000 1.192 3152 H CB 1.978 31.761 29.762 0.036 0.000 1.555 3152 H HN 0.268 nan 8.280 nan 0.000 0.518 3153 V N 2.179 122.168 119.914 0.125 0.000 2.448 3153 V HA 0.673 4.793 4.120 0.000 0.000 0.295 3153 V C 0.507 176.642 176.094 0.069 0.000 1.025 3153 V CA -0.126 62.215 62.300 0.069 0.000 0.859 3153 V CB 1.312 33.157 31.823 0.038 0.000 0.988 3153 V HN 1.118 nan 8.190 nan 0.000 0.431 3154 G N 3.466 112.293 108.800 0.045 0.000 2.452 3154 G HA2 0.359 4.319 3.960 0.000 0.000 0.224 3154 G HA3 0.359 4.319 3.960 0.000 0.000 0.224 3154 G C -1.408 173.495 174.900 0.004 0.000 1.208 3154 G CA -0.320 44.799 45.100 0.031 0.000 0.946 3154 G HN 0.516 nan 8.290 nan 0.000 0.481 3155 V N 1.039 120.946 119.914 -0.012 0.000 2.481 3155 V HA 0.666 4.786 4.120 0.000 0.000 0.286 3155 V C 0.144 176.188 176.094 -0.084 0.000 1.042 3155 V CA -0.133 62.141 62.300 -0.045 0.000 0.928 3155 V CB 1.340 33.136 31.823 -0.045 0.000 0.986 3155 V HN 0.757 nan 8.190 nan 0.000 0.462 3156 T N 3.580 118.070 114.554 -0.107 0.000 2.829 3156 T HA 0.643 4.993 4.350 0.000 0.000 0.280 3156 T C -0.051 174.522 174.700 -0.211 0.000 0.999 3156 T CA -0.301 61.714 62.100 -0.142 0.000 0.983 3156 T CB 1.644 70.461 68.868 -0.084 0.000 0.968 3156 T HN 0.904 nan 8.240 nan 0.000 0.446 3157 A N 2.328 124.964 122.820 -0.308 0.000 2.309 3157 A HA 0.605 4.926 4.320 0.000 0.000 0.290 3157 A C 0.391 177.910 177.584 -0.109 0.000 1.206 3157 A CA -0.412 51.403 52.037 -0.370 0.000 0.850 3157 A CB 0.305 18.905 19.000 -0.667 0.000 1.118 3157 A HN 0.630 nan 8.150 nan 0.000 0.523 3158 S N 2.035 117.680 115.700 -0.091 0.000 2.498 3158 S HA 0.530 5.000 4.470 0.000 0.000 0.324 3158 S C -0.172 174.428 174.600 0.001 0.000 1.071 3158 S CA -0.338 57.849 58.200 -0.021 0.000 1.113 3158 S CB 0.421 63.604 63.200 -0.029 0.000 0.976 3158 S HN 0.945 nan 8.310 nan 0.000 0.462 3159 S N 3.241 118.942 115.700 0.002 0.000 2.472 3159 S HA 0.362 4.832 4.470 0.000 0.000 0.303 3159 S C 0.391 174.964 174.600 -0.045 0.000 1.099 3159 S CA -0.633 57.544 58.200 -0.038 0.000 1.077 3159 S CB 1.196 64.308 63.200 -0.147 0.000 1.031 3159 S HN 0.704 nan 8.310 nan 0.000 0.487 3160 D N 2.090 122.472 120.400 -0.031 0.000 2.371 3160 D HA 0.085 4.725 4.640 0.000 0.000 0.221 3160 D C 0.745 177.023 176.300 -0.036 0.000 0.986 3160 D CA 0.878 54.867 54.000 -0.017 0.000 0.899 3160 D CB 0.158 40.966 40.800 0.014 0.000 0.902 3160 D HN 0.713 nan 8.370 nan 0.000 0.530 3161 T N -4.016 110.479 114.554 -0.098 0.000 2.906 3161 T HA 0.291 4.641 4.350 0.000 0.000 0.295 3161 T C 0.514 175.138 174.700 -0.127 0.000 1.061 3161 T CA -0.893 61.160 62.100 -0.078 0.000 1.000 3161 T CB 1.242 70.053 68.868 -0.095 0.000 1.103 3161 T HN -0.115 nan 8.240 nan 0.000 0.486 3162 F N 0.285 120.087 119.950 -0.246 0.000 2.335 3162 F HA 0.176 4.703 4.527 0.000 0.000 0.296 3162 F C 0.978 176.430 175.800 -0.580 0.000 1.091 3162 F CA 0.789 58.523 58.000 -0.443 0.000 1.399 3162 F CB -0.014 38.656 39.000 -0.549 0.000 1.067 3162 F HN 0.695 nan 8.300 nan 0.000 0.520 3163 Y N 0.494 120.735 120.300 -0.098 0.000 2.344 3163 Y HA 0.144 4.694 4.550 0.000 0.000 0.261 3163 Y C -0.495 175.220 175.900 -0.308 0.000 1.080 3163 Y CA 0.307 58.303 58.100 -0.173 0.000 1.151 3163 Y CB -1.879 36.570 38.460 -0.020 0.000 1.059 3163 Y HN -0.235 nan 8.280 nan 0.000 0.490 3164 P HA -0.095 nan 4.420 nan 0.000 0.217 3164 P C 1.458 178.463 177.300 -0.492 0.000 1.150 3164 P CA 2.163 65.120 63.100 -0.239 0.000 0.832 3164 P CB -0.233 31.390 31.700 -0.128 0.000 0.787 3165 G N -0.024 108.357 108.800 -0.698 0.000 2.509 3165 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 3165 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 3165 G C 1.331 175.758 174.900 -0.788 0.000 1.124 3165 G CA 0.267 44.647 45.100 -1.201 0.000 0.776 3165 G HN 0.378 nan 8.290 nan 0.000 0.547 3166 Q N -0.547 118.796 119.800 -0.762 0.000 2.188 3166 Q HA 0.207 4.547 4.340 0.000 0.000 0.212 3166 Q C 0.023 175.698 176.000 -0.541 0.000 0.846 3166 Q CA -0.267 54.857 55.803 -1.132 0.000 0.989 3166 Q CB 0.515 28.445 28.738 -1.347 0.000 1.114 3166 Q HN 0.572 nan 8.270 nan 0.000 0.488 3167 E N 1.751 121.749 120.200 -0.338 0.000 2.269 3167 E HA -0.228 4.122 4.350 0.000 0.000 0.223 3167 E C -0.937 175.483 176.600 -0.299 0.000 1.244 3167 E CA 0.140 56.385 56.400 -0.258 0.000 0.713 3167 E CB -0.361 29.340 29.700 0.002 0.000 1.178 3167 E HN 0.348 nan 8.360 nan 0.000 0.370 3168 R N 0.157 120.472 120.500 -0.309 0.000 2.265 3168 R HA 0.194 4.534 4.340 0.000 0.000 0.314 3168 R C 0.299 176.479 176.300 -0.199 0.000 1.053 3168 R CA -0.126 55.889 56.100 -0.142 0.000 0.931 3168 R CB 0.474 30.757 30.300 -0.029 0.000 1.024 3168 R HN 0.216 nan 8.270 nan 0.000 0.457 3169 Y N 0.210 120.541 120.300 0.052 0.000 2.442 3169 Y HA -0.007 4.543 4.550 0.000 0.000 0.250 3169 Y C 0.707 176.628 175.900 0.035 0.000 1.113 3169 Y CA -0.247 57.876 58.100 0.038 0.000 1.273 3169 Y CB 0.556 39.031 38.460 0.025 0.000 1.138 3169 Y HN 0.548 nan 8.280 nan 0.000 0.522 3170 D N 1.502 122.011 120.400 0.182 0.000 2.767 3170 D HA 0.032 4.672 4.640 0.000 0.000 0.231 3170 D C 0.181 176.526 176.300 0.075 0.000 1.105 3170 D CA 0.292 54.369 54.000 0.129 0.000 1.024 3170 D CB -0.376 40.509 40.800 0.141 0.000 1.123 3170 D HN 0.229 nan 8.370 nan 0.000 0.470 3171 T N -3.825 110.745 114.554 0.027 0.000 2.864 3171 T HA 0.205 4.555 4.350 0.000 0.000 0.289 3171 T C 0.848 175.542 174.700 -0.009 0.000 1.082 3171 T CA -0.978 61.084 62.100 -0.063 0.000 1.009 3171 T CB 1.230 70.038 68.868 -0.100 0.000 1.234 3171 T HN 0.099 nan 8.240 nan 0.000 0.526 3172 Y N 1.494 121.719 120.300 -0.124 0.000 2.081 3172 Y HA -0.191 4.359 4.550 0.000 0.000 0.280 3172 Y C 2.748 178.625 175.900 -0.038 0.000 1.163 3172 Y CA 2.774 60.829 58.100 -0.076 0.000 1.135 3172 Y CB -0.263 38.145 38.460 -0.087 0.000 0.970 3172 Y HN 0.761 nan 8.280 nan 0.000 0.498 3173 S N -1.123 114.486 115.700 -0.152 0.000 2.458 3173 S HA 0.154 4.624 4.470 0.000 0.000 0.223 3173 S C 1.844 176.385 174.600 -0.098 0.000 1.019 3173 S CA 0.601 58.680 58.200 -0.202 0.000 0.937 3173 S CB -0.339 62.835 63.200 -0.044 0.000 0.788 3173 S HN 0.989 nan 8.310 nan 0.000 0.511 3174 G N 1.665 110.452 108.800 -0.022 0.000 2.166 3174 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 3174 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 3174 G C 0.055 175.050 174.900 0.158 0.000 0.986 3174 G CA 0.528 45.671 45.100 0.072 0.000 0.683 3174 G HN 0.863 nan 8.290 nan 0.000 0.527 3175 R N -0.419 120.133 120.500 0.086 0.000 2.532 3175 R HA 0.655 4.995 4.340 0.000 0.000 0.295 3175 R C -0.894 175.435 176.300 0.048 0.000 0.968 3175 R CA -0.613 55.550 56.100 0.106 0.000 0.916 3175 R CB 1.607 31.942 30.300 0.058 0.000 1.124 3175 R HN 0.106 nan 8.270 nan 0.000 0.463 3176 V N 5.043 125.003 119.914 0.076 0.000 2.444 3176 V HA 0.197 4.317 4.120 0.000 0.000 0.294 3176 V C 0.076 176.229 176.094 0.099 0.000 1.022 3176 V CA -0.881 61.416 62.300 -0.007 0.000 0.850 3176 V CB 1.659 33.339 31.823 -0.239 0.000 0.992 3176 V HN 0.683 nan 8.190 nan 0.000 0.426 3177 V N 6.139 126.124 119.914 0.118 0.000 2.928 3177 V HA 0.008 4.128 4.120 0.000 0.000 0.307 3177 V C 1.906 178.068 176.094 0.113 0.000 1.105 3177 V CA 0.870 63.245 62.300 0.125 0.000 1.223 3177 V CB 0.831 32.746 31.823 0.153 0.000 0.930 3177 V HN 0.989 nan 8.190 nan 0.000 0.499 3178 R N 3.824 124.361 120.500 0.062 0.000 2.134 3178 R HA -0.239 4.101 4.340 0.000 0.000 0.248 3178 R C 2.299 178.581 176.300 -0.029 0.000 1.143 3178 R CA 2.605 58.719 56.100 0.024 0.000 0.957 3178 R CB -0.374 29.929 30.300 0.006 0.000 0.867 3178 R HN 0.835 nan 8.270 nan 0.000 0.441 3179 R N -0.666 119.777 120.500 -0.095 0.000 2.117 3179 R HA -0.182 4.158 4.340 0.000 0.000 0.243 3179 R C 1.491 177.527 176.300 -0.440 0.000 1.143 3179 R CA 2.121 58.035 56.100 -0.310 0.000 0.968 3179 R CB -0.217 29.806 30.300 -0.462 0.000 0.863 3179 R HN 0.331 nan 8.270 nan 0.000 0.444 3180 F N 0.212 120.181 119.950 0.030 0.000 2.731 3180 F HA 0.257 4.784 4.527 0.000 0.000 0.298 3180 F C 0.644 176.450 175.800 0.011 0.000 1.106 3180 F CA -0.319 57.698 58.000 0.028 0.000 1.329 3180 F CB 0.354 39.370 39.000 0.028 0.000 1.100 3180 F HN -0.283 nan 8.300 nan 0.000 0.592 3181 K N 1.018 121.508 120.400 0.149 0.000 2.436 3181 K HA 0.151 4.471 4.320 0.000 0.000 0.282 3181 K C 1.132 177.780 176.600 0.081 0.000 1.044 3181 K CA 0.958 57.337 56.287 0.153 0.000 1.028 3181 K CB 0.202 32.779 32.500 0.129 0.000 0.919 3181 K HN 0.419 nan 8.250 nan 0.000 0.474 3182 G N 2.037 110.902 108.800 0.107 0.000 2.162 3182 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 3182 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 3182 G C 0.897 175.758 174.900 -0.065 0.000 0.976 3182 G CA 0.901 46.016 45.100 0.025 0.000 0.655 3182 G HN 0.687 nan 8.290 nan 0.000 0.533 3183 S N -0.720 114.948 115.700 -0.052 0.000 2.406 3183 S HA 0.064 4.535 4.470 0.000 0.000 0.228 3183 S C 2.254 176.649 174.600 -0.343 0.000 1.020 3183 S CA 1.610 59.642 58.200 -0.281 0.000 0.965 3183 S CB -0.247 62.957 63.200 0.005 0.000 0.798 3183 S HN 0.684 nan 8.310 nan 0.000 0.488 3184 M N 1.423 121.062 119.600 0.064 0.000 2.086 3184 M HA -0.090 4.390 4.480 0.000 0.000 0.261 3184 M C 2.465 178.805 176.300 0.066 0.000 1.067 3184 M CA 1.914 57.343 55.300 0.216 0.000 1.116 3184 M CB -0.253 32.526 32.600 0.299 0.000 1.348 3184 M HN 0.305 nan 8.290 nan 0.000 0.407 3185 E N 0.605 120.810 120.200 0.008 0.000 2.118 3185 E HA -0.242 4.108 4.350 0.000 0.000 0.195 3185 E C 1.627 178.187 176.600 -0.066 0.000 0.992 3185 E CA 1.775 58.167 56.400 -0.013 0.000 0.804 3185 E CB -0.157 29.534 29.700 -0.014 0.000 0.741 3185 E HN 0.678 nan 8.360 nan 0.000 0.458 3186 E N -0.597 119.484 120.200 -0.198 0.000 2.051 3186 E HA -0.182 4.168 4.350 0.000 0.000 0.192 3186 E C 2.076 178.586 176.600 -0.150 0.000 0.991 3186 E CA 1.445 57.676 56.400 -0.282 0.000 0.799 3186 E CB -0.339 29.028 29.700 -0.554 0.000 0.748 3186 E HN 0.433 nan 8.360 nan 0.000 0.449 3187 W N 1.347 122.654 121.300 0.013 0.000 2.363 3187 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 3187 W C 2.481 178.970 176.519 -0.051 0.000 1.212 3187 W CA 0.233 57.559 57.345 -0.033 0.000 1.260 3187 W CB -0.162 29.243 29.460 -0.091 0.000 1.131 3187 W HN 0.113 nan 8.180 nan 0.000 0.530 3188 Q N 0.484 120.375 119.800 0.152 0.000 2.050 3188 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 3188 Q C 2.532 178.571 176.000 0.066 0.000 0.980 3188 Q CA 1.803 57.653 55.803 0.077 0.000 0.840 3188 Q CB -0.675 28.093 28.738 0.050 0.000 0.898 3188 Q HN 0.328 nan 8.270 nan 0.000 0.424 3189 A N 0.634 123.483 122.820 0.049 0.000 1.972 3189 A HA -0.144 4.176 4.320 0.000 0.000 0.219 3189 A C 1.869 179.486 177.584 0.054 0.000 1.169 3189 A CA 1.283 53.342 52.037 0.036 0.000 0.635 3189 A CB -0.392 18.614 19.000 0.009 0.000 0.810 3189 A HN 0.317 nan 8.150 nan 0.000 0.446 3190 M N -1.210 118.445 119.600 0.091 0.000 2.561 3190 M HA 0.173 4.653 4.480 0.000 0.000 0.238 3190 M C 1.284 177.639 176.300 0.091 0.000 1.131 3190 M CA 0.701 56.067 55.300 0.109 0.000 1.046 3190 M CB 0.164 32.878 32.600 0.190 0.000 1.532 3190 M HN 0.608 nan 8.290 nan 0.000 0.497 3191 G N 0.852 109.699 108.800 0.078 0.000 2.148 3191 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 3191 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 3191 G C 0.068 174.991 174.900 0.039 0.000 0.981 3191 G CA -0.178 44.958 45.100 0.060 0.000 0.670 3191 G HN 0.327 nan 8.290 nan 0.000 0.528 3192 V N 1.426 121.362 119.914 0.037 0.000 2.673 3192 V HA 0.193 4.313 4.120 0.000 0.000 0.303 3192 V C 1.851 177.898 176.094 -0.079 0.000 1.046 3192 V CA 1.107 63.384 62.300 -0.038 0.000 1.126 3192 V CB 1.226 33.003 31.823 -0.076 0.000 0.934 3192 V HN 0.404 nan 8.190 nan 0.000 0.487 3193 M N 3.145 122.682 119.600 -0.105 0.000 2.287 3193 M HA 0.101 4.581 4.480 0.000 0.000 0.266 3193 M C 0.623 176.820 176.300 -0.172 0.000 1.079 3193 M CA 1.034 56.257 55.300 -0.128 0.000 1.146 3193 M CB 0.011 32.553 32.600 -0.097 0.000 1.374 3193 M HN 0.959 nan 8.290 nan 0.000 0.435 3194 N N -1.780 116.796 118.700 -0.207 0.000 3.046 3194 N HA 0.170 4.910 4.740 0.000 0.000 0.243 3194 N C -1.967 173.376 175.510 -0.280 0.000 1.452 3194 N CA -0.674 52.255 53.050 -0.202 0.000 0.882 3194 N CB 1.103 39.530 38.487 -0.100 0.000 1.425 3194 N HN -0.109 nan 8.380 nan 0.000 0.517 3195 Y N -0.287 119.959 120.300 -0.090 0.000 2.409 3195 Y HA 0.512 5.062 4.550 0.000 0.000 0.339 3195 Y C 0.410 176.253 175.900 -0.094 0.000 1.033 3195 Y CA -0.109 57.922 58.100 -0.114 0.000 1.094 3195 Y CB 1.565 39.939 38.460 -0.143 0.000 1.210 3195 Y HN 0.817 nan 8.280 nan 0.000 0.456 3196 E N -0.176 120.086 120.200 0.104 0.000 2.310 3196 E HA 0.520 4.870 4.350 0.000 0.000 0.243 3196 E C -1.055 175.563 176.600 0.030 0.000 1.027 3196 E CA -0.714 55.718 56.400 0.052 0.000 0.887 3196 E CB 1.107 30.826 29.700 0.032 0.000 1.828 3196 E HN 0.439 nan 8.360 nan 0.000 0.456 3197 M N -0.666 118.947 119.600 0.021 0.000 2.327 3197 M HA 0.343 4.823 4.480 0.000 0.000 0.365 3197 M C -0.215 176.088 176.300 0.004 0.000 0.992 3197 M CA 0.215 55.520 55.300 0.009 0.000 0.985 3197 M CB 0.788 33.399 32.600 0.018 0.000 1.673 3197 M HN 0.494 nan 8.290 nan 0.000 0.586 3198 E N -0.729 119.472 120.200 0.002 0.000 2.505 3198 E HA 0.073 4.423 4.350 0.000 0.000 0.212 3198 E C 1.806 178.397 176.600 -0.015 0.000 0.825 3198 E CA 0.709 57.106 56.400 -0.005 0.000 1.333 3198 E CB 0.341 30.041 29.700 0.001 0.000 1.319 3198 E HN 0.298 nan 8.360 nan 0.000 0.658 3199 S N 1.078 116.771 115.700 -0.013 0.000 2.368 3199 S HA -0.131 4.339 4.470 0.000 0.000 0.225 3199 S C 2.247 176.834 174.600 -0.021 0.000 1.030 3199 S CA 1.079 59.268 58.200 -0.018 0.000 0.999 3199 S CB -0.394 62.797 63.200 -0.015 0.000 0.844 3199 S HN 0.229 nan 8.310 nan 0.000 0.459 3200 A N 1.856 124.667 122.820 -0.015 0.000 1.883 3200 A HA -0.080 4.240 4.320 0.000 0.000 0.217 3200 A C 2.475 180.057 177.584 -0.002 0.000 1.186 3200 A CA 2.340 54.376 52.037 -0.002 0.000 0.624 3200 A CB -1.809 17.195 19.000 0.007 0.000 0.822 3200 A HN 0.589 nan 8.150 nan 0.000 0.444 3201 T N -0.015 114.530 114.554 -0.015 0.000 2.674 3201 T HA -0.142 4.208 4.350 0.000 0.000 0.265 3201 T C 1.881 176.499 174.700 -0.137 0.000 1.039 3201 T CA 1.541 63.617 62.100 -0.041 0.000 1.150 3201 T CB -0.490 68.363 68.868 -0.025 0.000 0.864 3201 T HN 0.353 nan 8.240 nan 0.000 0.427 3202 L N 1.042 122.191 121.223 -0.124 0.000 1.990 3202 L HA -0.068 4.272 4.340 0.000 0.000 0.213 3202 L C 2.215 178.989 176.870 -0.160 0.000 1.072 3202 L CA 1.774 56.510 54.840 -0.174 0.000 0.755 3202 L CB -0.730 41.264 42.059 -0.108 0.000 0.889 3202 L HN 0.261 nan 8.230 nan 0.000 0.432 3203 L N -1.460 119.718 121.223 -0.075 0.000 2.056 3203 L HA -0.166 4.175 4.340 0.000 0.000 0.207 3203 L C 2.357 179.227 176.870 0.001 0.000 1.078 3203 L CA 1.603 56.429 54.840 -0.024 0.000 0.749 3203 L CB -1.119 40.946 42.059 0.010 0.000 0.901 3203 L HN 0.305 nan 8.230 nan 0.000 0.433 3204 T N 0.687 115.241 114.554 0.001 0.000 2.708 3204 T HA -0.220 4.130 4.350 0.000 0.000 0.266 3204 T C 1.864 176.490 174.700 -0.122 0.000 1.037 3204 T CA 1.933 64.063 62.100 0.051 0.000 1.146 3204 T CB -0.255 68.667 68.868 0.089 0.000 0.865 3204 T HN 0.442 nan 8.240 nan 0.000 0.435 3205 M N 0.220 119.607 119.600 -0.356 0.000 2.229 3205 M HA -0.013 4.467 4.480 0.000 0.000 0.264 3205 M C 2.189 178.232 176.300 -0.427 0.000 1.063 3205 M CA 1.477 56.331 55.300 -0.742 0.000 1.114 3205 M CB -1.017 30.666 32.600 -1.530 0.000 1.387 3205 M HN 0.186 nan 8.290 nan 0.000 0.420 3206 C N 1.308 120.446 119.300 -0.270 0.000 2.500 3206 C HA 0.197 4.657 4.460 0.000 0.000 0.279 3206 C C 3.272 178.252 174.990 -0.016 0.000 1.288 3206 C CA 0.944 59.882 59.018 -0.134 0.000 1.710 3206 C CB -1.093 26.596 27.740 -0.085 0.000 2.052 3206 C HN 0.760 nan 8.230 nan 0.000 0.488 3207 A N 1.083 123.934 122.820 0.050 0.000 2.019 3207 A HA -0.130 4.190 4.320 0.000 0.000 0.219 3207 A C 2.137 179.839 177.584 0.198 0.000 1.164 3207 A CA 2.118 54.261 52.037 0.177 0.000 0.644 3207 A CB -0.595 18.584 19.000 0.298 0.000 0.805 3207 A HN 0.717 nan 8.150 nan 0.000 0.449 3208 S N -1.939 113.750 115.700 -0.017 0.000 2.575 3208 S HA 0.159 4.629 4.470 0.000 0.000 0.215 3208 S C 0.996 175.547 174.600 -0.083 0.000 0.966 3208 S CA 0.307 58.377 58.200 -0.217 0.000 0.911 3208 S CB 0.087 62.928 63.200 -0.598 0.000 0.780 3208 S HN 0.637 nan 8.310 nan 0.000 0.514 3209 Q N 0.101 119.884 119.800 -0.029 0.000 2.093 3209 Q HA 0.335 4.675 4.340 0.000 0.000 0.217 3209 Q C 0.725 176.744 176.000 0.031 0.000 0.785 3209 Q CA 0.115 55.918 55.803 -0.000 0.000 1.038 3209 Q CB 1.122 29.851 28.738 -0.016 0.000 1.190 3209 Q HN 0.648 nan 8.270 nan 0.000 0.468 3210 G N 1.456 110.285 108.800 0.048 0.000 2.143 3210 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 3210 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 3210 G C -0.064 174.881 174.900 0.075 0.000 0.991 3210 G CA 0.160 45.297 45.100 0.063 0.000 0.689 3210 G HN 0.242 nan 8.290 nan 0.000 0.522 3211 L N -0.183 121.090 121.223 0.083 0.000 2.334 3211 L HA 0.639 4.979 4.340 0.000 0.000 0.275 3211 L C 0.988 177.940 176.870 0.137 0.000 1.036 3211 L CA -1.088 53.835 54.840 0.138 0.000 0.807 3211 L CB 1.212 43.385 42.059 0.190 0.000 1.231 3211 L HN 0.052 nan 8.230 nan 0.000 0.438 3212 R N 1.915 122.510 120.500 0.158 0.000 2.297 3212 R HA 0.756 5.096 4.340 0.000 0.000 0.308 3212 R C -0.710 175.694 176.300 0.174 0.000 1.029 3212 R CA -0.499 55.678 56.100 0.128 0.000 0.929 3212 R CB 1.538 31.888 30.300 0.084 0.000 1.046 3212 R HN 0.714 nan 8.270 nan 0.000 0.461 3213 A N 1.527 124.422 122.820 0.125 0.000 2.449 3213 A HA 0.797 5.117 4.320 0.000 0.000 0.302 3213 A C -0.677 176.950 177.584 0.071 0.000 1.048 3213 A CA -0.663 51.447 52.037 0.122 0.000 0.708 3213 A CB 2.160 21.207 19.000 0.078 0.000 1.274 3213 A HN 0.763 nan 8.150 nan 0.000 0.410 3214 G N -0.248 108.590 108.800 0.064 0.000 2.605 3214 G HA2 0.685 4.645 3.960 0.000 0.000 0.296 3214 G HA3 0.685 4.645 3.960 0.000 0.000 0.296 3214 G C -1.152 173.765 174.900 0.030 0.000 1.304 3214 G CA -0.577 44.542 45.100 0.031 0.000 0.941 3214 G HN 1.170 nan 8.290 nan 0.000 0.475 3215 M N 1.748 121.357 119.600 0.015 0.000 2.183 3215 M HA 0.662 5.142 4.480 0.000 0.000 0.277 3215 M C -1.872 174.433 176.300 0.008 0.000 0.995 3215 M CA -0.712 54.596 55.300 0.013 0.000 0.969 3215 M CB 1.883 34.487 32.600 0.008 0.000 1.659 3215 M HN 0.649 nan 8.290 nan 0.000 0.462 3216 V N 4.265 124.185 119.914 0.010 0.000 2.789 3216 V HA 1.053 5.173 4.120 0.000 0.000 0.311 3216 V C -1.486 174.616 176.094 0.015 0.000 1.073 3216 V CA 0.122 62.428 62.300 0.010 0.000 0.921 3216 V CB 1.937 33.763 31.823 0.004 0.000 1.009 3216 V HN 1.171 nan 8.190 nan 0.000 0.426 3217 A N 3.719 126.550 122.820 0.019 0.000 2.549 3217 A HA 0.901 5.221 4.320 0.000 0.000 0.297 3217 A C -0.294 177.308 177.584 0.030 0.000 1.061 3217 A CA -0.132 51.918 52.037 0.022 0.000 0.690 3217 A CB 1.848 20.858 19.000 0.017 0.000 1.287 3217 A HN 1.531 nan 8.150 nan 0.000 0.402 3218 G N 0.007 108.825 108.800 0.031 0.000 2.348 3218 G HA2 0.527 4.487 3.960 0.000 0.000 0.312 3218 G HA3 0.527 4.487 3.960 0.000 0.000 0.312 3218 G C -0.525 174.388 174.900 0.023 0.000 1.126 3218 G CA -0.396 44.725 45.100 0.035 0.000 0.865 3218 G HN 0.933 nan 8.290 nan 0.000 0.474 3219 V N 3.670 123.594 119.914 0.018 0.000 2.415 3219 V HA 0.060 4.180 4.120 0.000 0.000 0.267 3219 V C 1.402 177.499 176.094 0.005 0.000 1.042 3219 V CA 0.136 62.439 62.300 0.005 0.000 1.000 3219 V CB 0.414 32.233 31.823 -0.007 0.000 1.015 3219 V HN 0.754 nan 8.190 nan 0.000 0.478 3220 I N 3.502 124.079 120.570 0.012 0.000 3.645 3220 I HA 0.440 4.610 4.170 0.000 0.000 0.300 3220 I C 0.414 176.542 176.117 0.018 0.000 1.260 3220 I CA 0.501 61.811 61.300 0.017 0.000 1.365 3220 I CB 0.762 38.778 38.000 0.028 0.000 1.077 3220 I HN 0.422 nan 8.210 nan 0.000 0.439 3221 V N 1.161 121.083 119.914 0.014 0.000 3.147 3221 V HA 0.440 4.560 4.120 0.000 0.000 0.299 3221 V C -1.812 174.280 176.094 -0.002 0.000 1.302 3221 V CA -0.655 61.652 62.300 0.012 0.000 1.015 3221 V CB 2.319 34.156 31.823 0.025 0.000 1.086 3221 V HN 0.340 nan 8.190 nan 0.000 0.437 3222 N N 4.437 123.134 118.700 -0.006 0.000 2.446 3222 N HA 0.391 5.131 4.740 0.000 0.000 0.265 3222 N C 0.618 176.129 175.510 0.001 0.000 0.975 3222 N CA -0.569 52.472 53.050 -0.016 0.000 0.928 3222 N CB 1.699 40.168 38.487 -0.029 0.000 1.160 3222 N HN 0.612 nan 8.380 nan 0.000 0.495 3223 R N 0.753 121.259 120.500 0.010 0.000 2.328 3223 R HA -0.020 4.320 4.340 0.000 0.000 0.207 3223 R C 0.770 177.091 176.300 0.035 0.000 1.056 3223 R CA 0.451 56.570 56.100 0.032 0.000 1.016 3223 R CB -0.666 29.678 30.300 0.072 0.000 0.872 3223 R HN 0.686 nan 8.270 nan 0.000 0.471 3235 K N 0.234 120.630 120.400 -0.008 0.000 2.103 3235 K HA -0.054 4.266 4.320 0.000 0.000 0.204 3235 K C 1.837 178.437 176.600 -0.000 0.000 1.052 3235 K CA 1.754 58.038 56.287 -0.005 0.000 0.945 3235 K CB -0.063 32.433 32.500 -0.005 0.000 0.722 3235 K HN 0.581 nan 8.250 nan 0.000 0.443 3236 Q N -0.261 119.536 119.800 -0.005 0.000 2.230 3236 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 3236 Q C 1.729 177.740 176.000 0.019 0.000 0.963 3236 Q CA 1.381 57.188 55.803 0.006 0.000 0.866 3236 Q CB 0.136 28.865 28.738 -0.015 0.000 0.931 3236 Q HN 0.249 nan 8.270 nan 0.000 0.452 3237 T N -0.334 114.215 114.554 -0.007 0.000 2.951 3237 T HA -0.122 4.228 4.350 0.000 0.000 0.268 3237 T C 1.212 175.950 174.700 0.063 0.000 1.073 3237 T CA 1.351 63.456 62.100 0.009 0.000 1.134 3237 T CB 0.083 68.939 68.868 -0.020 0.000 0.884 3237 T HN 0.260 nan 8.240 nan 0.000 0.479 3238 E N 1.423 121.645 120.200 0.037 0.000 2.017 3238 E HA -0.087 4.263 4.350 0.000 0.000 0.193 3238 E C 2.571 179.194 176.600 0.039 0.000 0.997 3238 E CA 1.782 58.200 56.400 0.029 0.000 0.804 3238 E CB -0.469 29.236 29.700 0.008 0.000 0.757 3238 E HN 0.671 nan 8.360 nan 0.000 0.448 3239 S N -0.473 115.251 115.700 0.040 0.000 2.419 3239 S HA -0.238 4.232 4.470 0.000 0.000 0.235 3239 S C 1.915 176.546 174.600 0.052 0.000 1.019 3239 S CA 1.530 59.749 58.200 0.033 0.000 0.982 3239 S CB -0.475 62.743 63.200 0.029 0.000 0.789 3239 S HN 0.304 nan 8.310 nan 0.000 0.490 3240 H N 1.865 120.926 119.070 -0.015 0.000 2.326 3240 H HA 0.267 4.823 4.556 0.000 0.000 0.301 3240 H C 2.370 177.690 175.328 -0.013 0.000 1.081 3240 H CA 1.655 57.696 56.048 -0.013 0.000 1.334 3240 H CB -0.613 29.143 29.762 -0.009 0.000 1.385 3240 H HN 0.513 nan 8.280 nan 0.000 0.504 3241 A N -0.362 122.517 122.820 0.097 0.000 1.929 3241 A HA -0.060 4.260 4.320 0.000 0.000 0.216 3241 A C 2.563 180.146 177.584 -0.002 0.000 1.176 3241 A CA 1.289 53.349 52.037 0.037 0.000 0.628 3241 A CB -0.654 18.373 19.000 0.045 0.000 0.816 3241 A HN 0.287 nan 8.150 nan 0.000 0.444 3242 V N 0.340 120.252 119.914 -0.004 0.000 2.343 3242 V HA -0.277 3.843 4.120 0.000 0.000 0.247 3242 V C 2.418 178.489 176.094 -0.039 0.000 1.051 3242 V CA 2.325 64.612 62.300 -0.021 0.000 1.036 3242 V CB -0.665 31.144 31.823 -0.024 0.000 0.654 3242 V HN 0.535 nan 8.190 nan 0.000 0.451 3243 K N -0.283 120.082 120.400 -0.058 0.000 2.057 3243 K HA -0.113 4.207 4.320 0.000 0.000 0.207 3243 K C 2.057 178.608 176.600 -0.082 0.000 1.049 3243 K CA 1.553 57.791 56.287 -0.081 0.000 0.931 3243 K CB -0.300 32.125 32.500 -0.125 0.000 0.714 3243 K HN 0.390 nan 8.250 nan 0.000 0.440 3244 I N 0.307 120.825 120.570 -0.087 0.000 2.179 3244 I HA -0.273 3.897 4.170 0.000 0.000 0.242 3244 I C 2.349 178.438 176.117 -0.048 0.000 1.088 3244 I CA 0.935 62.192 61.300 -0.071 0.000 1.357 3244 I CB -0.238 37.725 38.000 -0.061 0.000 1.051 3244 I HN -0.013 nan 8.210 nan 0.000 0.409 3245 V N 0.323 120.216 119.914 -0.035 0.000 2.407 3245 V HA -0.209 3.911 4.120 0.000 0.000 0.248 3245 V C 2.334 178.412 176.094 -0.028 0.000 1.055 3245 V CA 1.694 63.979 62.300 -0.025 0.000 1.049 3245 V CB 0.118 31.934 31.823 -0.012 0.000 0.662 3245 V HN 0.222 nan 8.190 nan 0.000 0.455 3246 V N -0.332 119.563 119.914 -0.033 0.000 2.358 3246 V HA -0.143 3.977 4.120 0.000 0.000 0.246 3246 V C 2.651 178.724 176.094 -0.034 0.000 1.047 3246 V CA 1.989 64.269 62.300 -0.032 0.000 1.035 3246 V CB -0.652 31.151 31.823 -0.034 0.000 0.658 3246 V HN 0.526 nan 8.190 nan 0.000 0.452 3247 E N 0.365 120.540 120.200 -0.042 0.000 2.085 3247 E HA -0.200 4.150 4.350 0.000 0.000 0.194 3247 E C 2.354 178.930 176.600 -0.040 0.000 0.994 3247 E CA 1.584 57.959 56.400 -0.042 0.000 0.801 3247 E CB -0.446 29.223 29.700 -0.052 0.000 0.743 3247 E HN 0.553 nan 8.360 nan 0.000 0.453 3248 A N 1.310 124.105 122.820 -0.041 0.000 1.902 3248 A HA -0.105 4.215 4.320 0.000 0.000 0.217 3248 A C 2.441 180.004 177.584 -0.036 0.000 1.181 3248 A CA 2.127 54.139 52.037 -0.041 0.000 0.623 3248 A CB -0.654 18.321 19.000 -0.041 0.000 0.818 3248 A HN 0.277 nan 8.150 nan 0.000 0.443 3249 A N -0.000 122.801 122.820 -0.032 0.000 1.917 3249 A HA -0.244 4.076 4.320 0.000 0.000 0.219 3249 A C 2.211 179.777 177.584 -0.030 0.000 1.182 3249 A CA 1.765 53.783 52.037 -0.030 0.000 0.633 3249 A CB -0.555 18.429 19.000 -0.028 0.000 0.819 3249 A HN 0.582 nan 8.150 nan 0.000 0.448 3250 R N -0.829 119.654 120.500 -0.028 0.000 2.105 3250 R HA -0.137 4.203 4.340 0.000 0.000 0.239 3250 R C 2.180 178.465 176.300 -0.025 0.000 1.135 3250 R CA 1.718 57.803 56.100 -0.025 0.000 0.967 3250 R CB -0.278 30.007 30.300 -0.025 0.000 0.861 3250 R HN 0.516 nan 8.270 nan 0.000 0.442 3251 R N 0.117 120.600 120.500 -0.029 0.000 2.307 3251 R HA 0.053 4.394 4.340 0.000 0.000 0.199 3251 R C 1.288 177.572 176.300 -0.027 0.000 1.000 3251 R CA 0.557 56.640 56.100 -0.029 0.000 1.023 3251 R CB 0.211 30.489 30.300 -0.037 0.000 0.908 3251 R HN 0.188 nan 8.270 nan 0.000 0.473 3252 L N 0.245 121.451 121.223 -0.028 0.000 2.808 3252 L HA 0.250 4.590 4.340 0.000 0.000 0.246 3252 L C 0.219 177.074 176.870 -0.026 0.000 1.153 3252 L CA -0.231 54.593 54.840 -0.026 0.000 0.956 3252 L CB 0.301 42.343 42.059 -0.029 0.000 1.270 3252 L HN 0.019 nan 8.230 nan 0.000 0.528 3253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 3253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3253 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 3253 L CB 0.000 42.045 42.059 -0.022 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502