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 1e6y_1_C DATA FIRST_RESID 3002 DATA SEQUENCE AYERQYYPGA TSVAANRRKH MSGKLEKLRE ISDEDLTAVL GHRAPGSDYP DATA SEQUENCE STHPPLAEMG EPAXSTRENV AATPGAAAGD RVRYIQFADS MYNAPATPYF DATA SEQUENCE RSYFAAINFR GVDPGTLSGR QIVEARERDM EQCAKVQMET EITDHALAGV DATA SEQUENCE RGATVHGHSV RLQEDGVMFD MLDRRRLENG TIIMDKDQVA IPLDRKVDLG DATA SEQUENCE KPMSSEEAAK RTTIYRVDNV AFRDDAEVVE WVHRIFDQRT KFGFQPK 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 0.000 177.639 177.584 0.091 0.000 1.274 3002 A CA 0.000 52.076 52.037 0.065 0.000 0.836 3002 A CB 0.000 19.019 19.000 0.032 0.000 0.831 3003 Y N 1.867 122.159 120.300 -0.013 0.000 2.350 3003 Y HA 0.559 5.109 4.550 -0.000 0.000 0.340 3003 Y C 0.206 176.089 175.900 -0.028 0.000 1.006 3003 Y CA -0.145 57.942 58.100 -0.021 0.000 1.166 3003 Y CB 0.962 39.405 38.460 -0.028 0.000 1.168 3003 Y HN 0.686 nan 8.280 nan 0.000 0.502 3004 E N 5.614 125.435 120.200 -0.632 0.000 2.089 3004 E HA 0.276 4.626 4.350 -0.000 0.000 0.284 3004 E C -0.541 175.570 176.600 -0.814 0.000 1.023 3004 E CA -0.367 55.727 56.400 -0.511 0.000 0.819 3004 E CB 0.489 30.012 29.700 -0.296 0.000 1.076 3004 E HN 0.537 nan 8.360 nan 0.000 0.396 3005 R N 2.085 122.265 120.500 -0.533 0.000 2.623 3005 R HA -0.037 4.303 4.340 -0.000 0.000 0.271 3005 R C 1.136 177.165 176.300 -0.452 0.000 1.043 3005 R CA 0.398 56.172 56.100 -0.543 0.000 1.083 3005 R CB 0.480 30.342 30.300 -0.731 0.000 0.974 3005 R HN 0.696 nan 8.270 nan 0.000 0.436 3006 Q N 2.006 121.621 119.800 -0.308 0.000 2.350 3006 Q HA 0.013 4.353 4.340 -0.000 0.000 0.225 3006 Q C 0.068 176.149 176.000 0.135 0.000 0.878 3006 Q CA 0.060 55.837 55.803 -0.044 0.000 0.935 3006 Q CB 0.401 29.140 28.738 0.001 0.000 1.099 3006 Q HN 0.789 nan 8.270 nan 0.000 0.527 3007 Y N -1.339 119.019 120.300 0.098 0.000 2.740 3007 Y HA -0.399 4.151 4.550 -0.000 0.000 0.482 3007 Y C -0.017 175.981 175.900 0.163 0.000 1.156 3007 Y CA 1.867 60.040 58.100 0.122 0.000 2.839 3007 Y CB -1.173 37.368 38.460 0.134 0.000 0.979 3007 Y HN 0.424 nan 8.280 nan 0.000 0.561 3008 Y N 1.776 122.160 120.300 0.141 0.000 2.521 3008 Y HA 0.524 5.074 4.550 -0.000 0.000 0.332 3008 Y C -2.639 173.255 175.900 -0.011 0.000 1.121 3008 Y CA -2.395 55.707 58.100 0.004 0.000 1.037 3008 Y CB 1.698 40.199 38.460 0.067 0.000 1.330 3008 Y HN -0.193 nan 8.280 nan 0.000 0.452 3009 P HA 0.576 nan 4.420 nan 0.000 0.286 3009 P C -0.377 176.838 177.300 -0.141 0.000 1.293 3009 P CA 0.465 63.388 63.100 -0.296 0.000 0.770 3009 P CB 0.898 32.401 31.700 -0.329 0.000 1.206 3010 G N -2.031 106.748 108.800 -0.036 0.000 2.650 3010 G HA2 0.265 4.225 3.960 -0.000 0.000 0.686 3010 G HA3 0.265 4.225 3.960 -0.000 0.000 0.686 3010 G C -0.248 174.691 174.900 0.066 0.000 1.205 3010 G CA -0.205 44.927 45.100 0.053 0.000 0.781 3010 G HN 0.625 nan 8.290 nan 0.000 0.648 3011 A N 0.374 123.231 122.820 0.063 0.000 2.624 3011 A HA 0.742 5.062 4.320 -0.000 0.000 0.287 3011 A C 1.097 178.708 177.584 0.045 0.000 1.087 3011 A CA 1.375 53.438 52.037 0.044 0.000 0.964 3011 A CB -0.053 18.963 19.000 0.027 0.000 1.231 3011 A HN 2.293 nan 8.150 nan 0.000 0.551 3012 T N -2.890 111.705 114.554 0.069 0.000 2.884 3012 T HA 0.422 4.772 4.350 -0.000 0.000 0.277 3012 T C 1.516 176.215 174.700 -0.000 0.000 0.976 3012 T CA 0.338 62.470 62.100 0.053 0.000 0.956 3012 T CB 1.091 70.031 68.868 0.120 0.000 1.113 3012 T HN 0.565 nan 8.240 nan 0.000 0.554 3013 S N -0.142 115.540 115.700 -0.030 0.000 2.382 3013 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 3013 S C 1.984 176.490 174.600 -0.157 0.000 1.027 3013 S CA 1.160 59.313 58.200 -0.077 0.000 0.991 3013 S CB -1.163 61.994 63.200 -0.071 0.000 0.823 3013 S HN 0.530 nan 8.310 nan 0.000 0.469 3014 V N 2.591 122.372 119.914 -0.223 0.000 2.295 3014 V HA -0.106 4.013 4.120 -0.000 0.000 0.246 3014 V C 3.172 179.028 176.094 -0.397 0.000 1.049 3014 V CA 1.713 63.746 62.300 -0.445 0.000 1.024 3014 V CB -1.519 29.776 31.823 -0.880 0.000 0.648 3014 V HN 0.676 nan 8.190 nan 0.000 0.447 3015 A N -0.091 122.632 122.820 -0.161 0.000 1.933 3015 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 3015 A C 2.408 179.964 177.584 -0.047 0.000 1.175 3015 A CA 1.988 54.028 52.037 0.005 0.000 0.628 3015 A CB -0.727 18.381 19.000 0.181 0.000 0.814 3015 A HN 0.563 nan 8.150 nan 0.000 0.444 3016 A N 0.280 123.061 122.820 -0.065 0.000 1.902 3016 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 3016 A C 1.935 179.445 177.584 -0.123 0.000 1.181 3016 A CA 1.697 53.699 52.037 -0.060 0.000 0.623 3016 A CB -0.570 18.403 19.000 -0.045 0.000 0.818 3016 A HN 0.544 nan 8.150 nan 0.000 0.443 3017 N N -0.190 118.380 118.700 -0.217 0.000 2.188 3017 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 3017 N C 1.847 177.071 175.510 -0.476 0.000 1.018 3017 N CA 1.203 54.064 53.050 -0.315 0.000 0.858 3017 N CB -0.414 37.836 38.487 -0.394 0.000 0.989 3017 N HN 0.512 nan 8.380 nan 0.000 0.426 3018 R N 0.900 121.064 120.500 -0.560 0.000 2.083 3018 R HA 0.016 4.356 4.340 -0.000 0.000 0.237 3018 R C 2.243 178.425 176.300 -0.197 0.000 1.137 3018 R CA 1.127 56.836 56.100 -0.652 0.000 0.951 3018 R CB -0.144 29.490 30.300 -1.109 0.000 0.851 3018 R HN 0.250 nan 8.270 nan 0.000 0.434 3019 R N 0.654 121.096 120.500 -0.096 0.000 2.120 3019 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 3019 R C 2.153 178.398 176.300 -0.091 0.000 1.123 3019 R CA 1.243 57.328 56.100 -0.025 0.000 0.975 3019 R CB -0.126 30.205 30.300 0.052 0.000 0.866 3019 R HN 0.221 nan 8.270 nan 0.000 0.446 3020 K N -0.377 119.996 120.400 -0.045 0.000 2.057 3020 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 3020 K C 1.956 178.621 176.600 0.109 0.000 1.049 3020 K CA 1.334 57.629 56.287 0.014 0.000 0.931 3020 K CB -0.156 32.372 32.500 0.047 0.000 0.714 3020 K HN 0.469 nan 8.250 nan 0.000 0.440 3021 H N 0.041 119.078 119.070 -0.055 0.000 2.326 3021 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 3021 H C 2.274 177.715 175.328 0.188 0.000 1.081 3021 H CA 1.243 57.304 56.048 0.022 0.000 1.334 3021 H CB 0.037 29.811 29.762 0.019 0.000 1.385 3021 H HN 0.150 nan 8.280 nan 0.000 0.504 3022 M N 0.466 120.226 119.600 0.266 0.000 2.117 3022 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 3022 M C 2.541 178.790 176.300 -0.085 0.000 1.065 3022 M CA 1.702 57.110 55.300 0.181 0.000 1.114 3022 M CB -0.074 32.620 32.600 0.157 0.000 1.361 3022 M HN 0.216 nan 8.290 nan 0.000 0.408 3023 S N -0.742 114.723 115.700 -0.391 0.000 2.562 3023 S HA 0.195 4.665 4.470 -0.000 0.000 0.221 3023 S C 1.535 176.089 174.600 -0.076 0.000 0.975 3023 S CA 0.439 58.355 58.200 -0.474 0.000 0.918 3023 S CB -0.248 62.563 63.200 -0.647 0.000 0.772 3023 S HN 0.691 nan 8.310 nan 0.000 0.531 3024 G N 1.401 110.257 108.800 0.094 0.000 2.148 3024 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.254 3024 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.254 3024 G C -0.050 174.917 174.900 0.112 0.000 0.981 3024 G CA 0.251 45.491 45.100 0.233 0.000 0.670 3024 G HN 0.580 nan 8.290 nan 0.000 0.528 3025 K N 0.487 120.908 120.400 0.036 0.000 2.142 3025 K HA 0.496 4.816 4.320 -0.000 0.000 0.250 3025 K C 0.158 176.761 176.600 0.005 0.000 1.148 3025 K CA 0.007 56.303 56.287 0.015 0.000 1.040 3025 K CB 0.209 32.706 32.500 -0.004 0.000 1.569 3025 K HN 0.322 nan 8.250 nan 0.000 0.361 3026 L N 1.592 122.813 121.223 -0.004 0.000 2.333 3026 L HA 0.296 4.636 4.340 -0.000 0.000 0.280 3026 L C 0.183 177.030 176.870 -0.037 0.000 1.004 3026 L CA -0.841 53.966 54.840 -0.056 0.000 0.820 3026 L CB 1.789 43.756 42.059 -0.154 0.000 1.247 3026 L HN 0.455 nan 8.230 nan 0.000 0.416 3027 E N 3.951 124.128 120.200 -0.039 0.000 2.366 3027 E HA 0.008 4.358 4.350 -0.000 0.000 0.266 3027 E C -0.385 176.197 176.600 -0.030 0.000 1.015 3027 E CA -0.328 56.057 56.400 -0.025 0.000 0.906 3027 E CB 0.806 30.492 29.700 -0.022 0.000 0.979 3027 E HN 0.341 nan 8.360 nan 0.000 0.443 3028 K N 4.974 125.367 120.400 -0.012 0.000 2.379 3028 K HA 0.059 4.379 4.320 -0.000 0.000 0.284 3028 K C 0.413 177.011 176.600 -0.003 0.000 1.044 3028 K CA -0.030 56.255 56.287 -0.004 0.000 0.974 3028 K CB 0.446 32.953 32.500 0.011 0.000 0.962 3028 K HN 0.659 nan 8.250 nan 0.000 0.474 3029 L N 4.626 125.849 121.223 -0.001 0.000 2.749 3029 L HA 0.201 4.541 4.340 -0.000 0.000 0.242 3029 L C 0.567 177.448 176.870 0.018 0.000 1.103 3029 L CA -0.217 54.626 54.840 0.004 0.000 0.906 3029 L CB 0.192 42.249 42.059 -0.003 0.000 1.228 3029 L HN 0.689 nan 8.230 nan 0.000 0.517 3030 R N -0.792 119.724 120.500 0.026 0.000 2.728 3030 R HA 0.461 4.801 4.340 -0.000 0.000 0.274 3030 R C -1.476 174.842 176.300 0.029 0.000 1.030 3030 R CA -0.858 55.260 56.100 0.030 0.000 0.876 3030 R CB 1.497 31.826 30.300 0.049 0.000 1.259 3030 R HN -0.229 nan 8.270 nan 0.000 0.468 3031 E N 1.054 121.265 120.200 0.019 0.000 2.212 3031 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 3031 E C -1.043 175.560 176.600 0.004 0.000 0.902 3031 E CA -0.912 55.497 56.400 0.015 0.000 0.779 3031 E CB 2.923 32.628 29.700 0.009 0.000 1.172 3031 E HN 0.457 nan 8.360 nan 0.000 0.409 3032 I N 1.494 122.069 120.570 0.009 0.000 2.533 3032 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 3032 I C -0.029 176.088 176.117 0.000 0.000 1.056 3032 I CA -0.425 60.871 61.300 -0.007 0.000 1.057 3032 I CB 1.585 39.579 38.000 -0.010 0.000 1.240 3032 I HN 0.589 nan 8.210 nan 0.000 0.423 3033 S N 4.123 119.817 115.700 -0.010 0.000 2.584 3033 S HA 0.123 4.593 4.470 -0.000 0.000 0.270 3033 S C 0.650 175.247 174.600 -0.005 0.000 1.346 3033 S CA -0.319 57.877 58.200 -0.006 0.000 1.018 3033 S CB 1.061 64.253 63.200 -0.014 0.000 0.899 3033 S HN 0.673 nan 8.310 nan 0.000 0.542 3034 D N 1.041 121.442 120.400 0.001 0.000 2.123 3034 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 3034 D C 1.846 178.136 176.300 -0.017 0.000 0.992 3034 D CA 1.605 55.607 54.000 0.004 0.000 0.833 3034 D CB -0.251 40.556 40.800 0.012 0.000 0.954 3034 D HN 0.781 nan 8.370 nan 0.000 0.455 3035 E N 0.249 120.432 120.200 -0.028 0.000 2.107 3035 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 3035 E C 1.411 177.981 176.600 -0.051 0.000 0.982 3035 E CA 0.672 57.045 56.400 -0.044 0.000 0.809 3035 E CB 0.085 29.760 29.700 -0.042 0.000 0.756 3035 E HN 0.219 nan 8.360 nan 0.000 0.459 3036 D N 0.743 121.116 120.400 -0.045 0.000 2.144 3036 D HA -0.118 4.521 4.640 -0.000 0.000 0.200 3036 D C 1.933 178.195 176.300 -0.063 0.000 0.978 3036 D CA 0.431 54.398 54.000 -0.055 0.000 0.833 3036 D CB -0.117 40.653 40.800 -0.052 0.000 0.961 3036 D HN 0.054 nan 8.370 nan 0.000 0.470 3037 L N 0.707 121.903 121.223 -0.046 0.000 2.017 3037 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 3037 L C 2.115 178.946 176.870 -0.065 0.000 1.073 3037 L CA 1.734 56.549 54.840 -0.043 0.000 0.745 3037 L CB -0.940 41.115 42.059 -0.007 0.000 0.894 3037 L HN -0.058 nan 8.230 nan 0.000 0.432 3038 T N -0.163 114.356 114.554 -0.059 0.000 2.833 3038 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 3038 T C 1.883 176.513 174.700 -0.117 0.000 1.054 3038 T CA 1.213 63.266 62.100 -0.078 0.000 1.135 3038 T CB -0.468 68.351 68.868 -0.081 0.000 0.869 3038 T HN 0.536 nan 8.240 nan 0.000 0.466 3039 A N 1.525 124.282 122.820 -0.105 0.000 1.873 3039 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 3039 A C 2.654 180.153 177.584 -0.142 0.000 1.186 3039 A CA 1.725 53.695 52.037 -0.112 0.000 0.616 3039 A CB -0.986 17.961 19.000 -0.088 0.000 0.823 3039 A HN 0.489 nan 8.150 nan 0.000 0.442 3040 V N -2.016 117.813 119.914 -0.142 0.000 2.626 3040 V HA -0.112 4.008 4.120 -0.000 0.000 0.252 3040 V C 2.178 178.130 176.094 -0.237 0.000 1.067 3040 V CA 1.786 63.988 62.300 -0.163 0.000 1.081 3040 V CB -0.864 30.874 31.823 -0.141 0.000 0.686 3040 V HN 0.428 nan 8.190 nan 0.000 0.468 3041 L N 1.216 122.268 121.223 -0.285 0.000 2.109 3041 L HA 0.292 4.632 4.340 -0.000 0.000 0.207 3041 L C 2.169 178.564 176.870 -0.792 0.000 1.086 3041 L CA 1.240 55.784 54.840 -0.492 0.000 0.760 3041 L CB -0.946 40.896 42.059 -0.362 0.000 0.910 3041 L HN 0.619 nan 8.230 nan 0.000 0.437 3042 G N -0.818 107.677 108.800 -0.507 0.000 2.147 3042 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 3042 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 3042 G C 0.543 175.234 174.900 -0.349 0.000 1.005 3042 G CA 0.407 45.279 45.100 -0.379 0.000 0.713 3042 G HN 0.453 nan 8.290 nan 0.000 0.515 3043 H N -0.209 118.802 119.070 -0.097 0.000 2.562 3043 H HA 0.188 4.744 4.556 -0.000 0.000 0.267 3043 H C 1.610 176.909 175.328 -0.048 0.000 0.959 3043 H CA 1.405 57.414 56.048 -0.065 0.000 1.204 3043 H CB 0.582 30.303 29.762 -0.069 0.000 1.430 3043 H HN 0.899 nan 8.280 nan 0.000 0.545 3044 R N -0.821 119.684 120.500 0.010 0.000 2.728 3044 R HA 0.602 4.942 4.340 -0.000 0.000 0.274 3044 R C -1.283 174.977 176.300 -0.067 0.000 1.032 3044 R CA -0.719 55.366 56.100 -0.026 0.000 0.866 3044 R CB 0.984 31.260 30.300 -0.040 0.000 1.263 3044 R HN -0.038 nan 8.270 nan 0.000 0.475 3045 A N 1.986 124.766 122.820 -0.066 0.000 2.511 3045 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 3045 A C -2.077 175.453 177.584 -0.091 0.000 1.069 3045 A CA -1.106 50.889 52.037 -0.071 0.000 0.763 3045 A CB -0.435 18.530 19.000 -0.058 0.000 1.001 3045 A HN 0.501 nan 8.150 nan 0.000 0.498 3046 P HA 0.179 nan 4.420 nan 0.000 0.261 3046 P C 1.095 178.341 177.300 -0.090 0.000 1.183 3046 P CA 2.023 65.070 63.100 -0.088 0.000 0.761 3046 P CB 0.485 32.143 31.700 -0.070 0.000 0.785 3047 G N 1.982 110.716 108.800 -0.111 0.000 2.205 3047 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 3047 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 3047 G C 0.420 175.247 174.900 -0.122 0.000 0.980 3047 G CA 0.323 45.361 45.100 -0.103 0.000 0.632 3047 G HN 0.788 nan 8.290 nan 0.000 0.533 3048 S N 0.382 115.994 115.700 -0.145 0.000 2.614 3048 S HA 0.543 5.013 4.470 -0.000 0.000 0.265 3048 S C -0.073 174.401 174.600 -0.210 0.000 1.303 3048 S CA -0.270 57.847 58.200 -0.138 0.000 1.000 3048 S CB 1.502 64.637 63.200 -0.110 0.000 0.935 3048 S HN 0.184 nan 8.310 nan 0.000 0.551 3049 D N 0.883 121.202 120.400 -0.136 0.000 2.423 3049 D HA 0.143 4.783 4.640 -0.000 0.000 0.238 3049 D C -0.490 175.726 176.300 -0.139 0.000 1.142 3049 D CA 0.351 54.284 54.000 -0.112 0.000 0.884 3049 D CB -0.017 40.772 40.800 -0.019 0.000 1.199 3049 D HN 0.562 nan 8.370 nan 0.000 0.438 3050 Y N 1.454 121.747 120.300 -0.012 0.000 2.569 3050 Y HA 0.148 4.698 4.550 -0.000 0.000 0.332 3050 Y C -1.362 174.524 175.900 -0.024 0.000 1.120 3050 Y CA -1.343 56.747 58.100 -0.017 0.000 1.416 3050 Y CB -0.221 38.226 38.460 -0.023 0.000 1.210 3050 Y HN 0.153 nan 8.280 nan 0.000 0.528 3051 P HA 0.079 nan 4.420 nan 0.000 0.270 3051 P C -0.774 176.547 177.300 0.035 0.000 1.223 3051 P CA -0.325 62.806 63.100 0.052 0.000 0.785 3051 P CB 0.737 32.458 31.700 0.035 0.000 0.923 3052 S N -1.391 114.308 115.700 -0.002 0.000 2.566 3052 S HA 0.450 4.920 4.470 -0.000 0.000 0.298 3052 S C 0.516 175.082 174.600 -0.056 0.000 1.083 3052 S CA -0.346 57.821 58.200 -0.055 0.000 0.978 3052 S CB 1.611 64.774 63.200 -0.061 0.000 1.073 3052 S HN 0.417 nan 8.310 nan 0.000 0.491 3053 T N 0.004 114.491 114.554 -0.112 0.000 3.015 3053 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 3053 T C -0.055 174.666 174.700 0.035 0.000 1.057 3053 T CA 0.881 62.957 62.100 -0.039 0.000 1.066 3053 T CB -0.449 68.407 68.868 -0.019 0.000 0.959 3053 T HN 0.962 nan 8.240 nan 0.000 0.488 3054 H N -1.463 117.611 119.070 0.008 0.000 3.017 3054 H HA 0.706 5.262 4.556 -0.000 0.000 0.346 3054 H C -3.324 172.008 175.328 0.007 0.000 1.286 3054 H CA -2.410 53.642 56.048 0.007 0.000 1.120 3054 H CB -0.113 29.651 29.762 0.004 0.000 1.860 3054 H HN -0.183 nan 8.280 nan 0.000 0.542 3055 P HA 0.147 nan 4.420 nan 0.000 0.270 3055 P C -2.537 174.881 177.300 0.198 0.000 1.223 3055 P CA -0.951 62.236 63.100 0.145 0.000 0.785 3055 P CB -0.209 31.552 31.700 0.102 0.000 0.923 3056 P HA 0.019 nan 4.420 nan 0.000 0.265 3056 P C 0.964 178.326 177.300 0.102 0.000 1.187 3056 P CA 0.347 63.496 63.100 0.082 0.000 0.766 3056 P CB 0.230 31.954 31.700 0.041 0.000 0.820 3057 L N 2.265 123.550 121.223 0.104 0.000 2.081 3057 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 3057 L C 2.265 179.158 176.870 0.039 0.000 1.080 3057 L CA 2.104 56.986 54.840 0.069 0.000 0.754 3057 L CB -0.970 41.125 42.059 0.059 0.000 0.893 3057 L HN 0.441 nan 8.230 nan 0.000 0.433 3058 A N -0.582 122.258 122.820 0.035 0.000 2.067 3058 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 3058 A C 2.274 179.872 177.584 0.022 0.000 1.158 3058 A CA 1.605 53.656 52.037 0.023 0.000 0.661 3058 A CB -0.319 18.693 19.000 0.020 0.000 0.801 3058 A HN 0.511 nan 8.150 nan 0.000 0.452 3059 E N -0.011 120.207 120.200 0.030 0.000 2.042 3059 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 3059 E C 2.094 178.707 176.600 0.022 0.000 0.974 3059 E CA 1.215 57.631 56.400 0.027 0.000 0.806 3059 E CB -0.196 29.524 29.700 0.033 0.000 0.769 3059 E HN 0.747 nan 8.360 nan 0.000 0.451 3060 M N -0.967 118.648 119.600 0.026 0.000 2.514 3060 M HA 0.323 4.803 4.480 -0.000 0.000 0.258 3060 M C 0.943 177.244 176.300 0.001 0.000 1.119 3060 M CA 0.807 56.114 55.300 0.013 0.000 1.111 3060 M CB 0.407 33.013 32.600 0.010 0.000 1.390 3060 M HN 0.069 nan 8.290 nan 0.000 0.475 3061 G N 1.430 110.232 108.800 0.004 0.000 2.829 3061 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.628 3061 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.628 3061 G C -1.299 173.594 174.900 -0.012 0.000 1.412 3061 G CA -0.479 44.620 45.100 -0.002 0.000 0.864 3061 G HN 0.615 nan 8.290 nan 0.000 0.544 3062 E N -0.024 120.170 120.200 -0.011 0.000 2.367 3062 E HA 0.508 4.858 4.350 -0.000 0.000 0.273 3062 E C -2.439 174.153 176.600 -0.014 0.000 0.903 3062 E CA -1.686 54.704 56.400 -0.017 0.000 0.764 3062 E CB 1.671 31.363 29.700 -0.013 0.000 1.252 3062 E HN 0.475 nan 8.360 nan 0.000 0.446 3063 P HA 0.046 nan 4.420 nan 0.000 0.264 3063 P C -0.983 176.312 177.300 -0.009 0.000 1.183 3063 P CA 0.183 63.275 63.100 -0.013 0.000 0.763 3063 P CB 0.472 32.163 31.700 -0.015 0.000 0.807 3067 T N 2.864 117.418 114.554 0.000 0.000 2.737 3067 T HA 0.083 4.433 4.350 -0.000 0.000 0.265 3067 T C 1.826 176.527 174.700 0.002 0.000 1.038 3067 T CA 1.506 63.607 62.100 0.001 0.000 1.144 3067 T CB -0.273 68.596 68.868 0.002 0.000 0.866 3067 T HN 0.388 nan 8.240 nan 0.000 0.434 3068 R N 0.857 121.357 120.500 0.001 0.000 2.115 3068 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 3068 R C 2.487 178.788 176.300 0.002 0.000 1.111 3068 R CA 1.212 57.312 56.100 0.001 0.000 0.976 3068 R CB -0.129 30.170 30.300 -0.002 0.000 0.870 3068 R HN 0.547 nan 8.270 nan 0.000 0.445 3069 E N 0.101 120.302 120.200 0.001 0.000 2.072 3069 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 3069 E C 1.454 178.056 176.600 0.002 0.000 0.982 3069 E CA 1.010 57.411 56.400 0.002 0.000 0.803 3069 E CB 0.000 29.701 29.700 0.001 0.000 0.755 3069 E HN 0.442 nan 8.360 nan 0.000 0.453 3070 N N -0.027 118.674 118.700 0.002 0.000 2.395 3070 N HA -0.005 4.735 4.740 -0.000 0.000 0.175 3070 N C -0.343 175.169 175.510 0.004 0.000 1.029 3070 N CA 0.008 53.060 53.050 0.003 0.000 0.897 3070 N CB 0.764 39.252 38.487 0.002 0.000 0.991 3070 N HN -0.116 nan 8.380 nan 0.000 0.441 3071 V N 1.896 121.813 119.914 0.004 0.000 2.333 3071 V HA 0.403 4.522 4.120 -0.000 0.000 0.274 3071 V C 0.051 176.149 176.094 0.007 0.000 1.028 3071 V CA -0.902 61.402 62.300 0.006 0.000 0.851 3071 V CB 0.837 32.665 31.823 0.007 0.000 1.000 3071 V HN 0.119 nan 8.190 nan 0.000 0.456 3072 A N 4.728 127.551 122.820 0.006 0.000 2.454 3072 A HA 0.660 4.980 4.320 -0.000 0.000 0.260 3072 A C 0.830 178.419 177.584 0.008 0.000 1.106 3072 A CA 0.188 52.228 52.037 0.006 0.000 0.780 3072 A CB 0.167 19.170 19.000 0.004 0.000 1.044 3072 A HN 1.305 nan 8.150 nan 0.000 0.498 3073 A N 3.346 126.172 122.820 0.010 0.000 2.462 3073 A HA 0.500 4.820 4.320 -0.000 0.000 0.243 3073 A C 1.129 178.718 177.584 0.008 0.000 1.076 3073 A CA 0.395 52.440 52.037 0.013 0.000 0.773 3073 A CB -0.429 18.583 19.000 0.019 0.000 1.010 3073 A HN 1.572 nan 8.150 nan 0.000 0.493 3074 T N 0.718 115.276 114.554 0.007 0.000 2.795 3074 T HA 0.247 4.597 4.350 -0.000 0.000 0.314 3074 T C -1.761 172.930 174.700 -0.014 0.000 1.069 3074 T CA -0.602 61.498 62.100 -0.000 0.000 1.071 3074 T CB 0.064 68.932 68.868 0.001 0.000 0.988 3074 T HN 0.381 nan 8.240 nan 0.000 0.543 3075 P HA 0.022 nan 4.420 nan 0.000 0.216 3075 P C 1.770 179.021 177.300 -0.083 0.000 1.150 3075 P CA 1.286 64.358 63.100 -0.045 0.000 0.837 3075 P CB -0.427 31.244 31.700 -0.049 0.000 0.786 3076 G N -0.173 108.565 108.800 -0.103 0.000 2.403 3076 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 3076 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 3076 G C 1.619 176.463 174.900 -0.094 0.000 1.154 3076 G CA 0.799 45.812 45.100 -0.145 0.000 0.784 3076 G HN 0.308 nan 8.290 nan 0.000 0.538 3077 A N 1.314 124.110 122.820 -0.040 0.000 1.873 3077 A HA 0.316 4.636 4.320 -0.000 0.000 0.215 3077 A C 2.820 180.422 177.584 0.030 0.000 1.186 3077 A CA 2.116 54.159 52.037 0.010 0.000 0.616 3077 A CB -0.851 18.169 19.000 0.033 0.000 0.823 3077 A HN 0.752 nan 8.150 nan 0.000 0.442 3078 A N -0.206 122.620 122.820 0.010 0.000 1.940 3078 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 3078 A C 2.370 179.960 177.584 0.009 0.000 1.176 3078 A CA 2.155 54.203 52.037 0.019 0.000 0.631 3078 A CB -0.815 18.187 19.000 0.004 0.000 0.814 3078 A HN 1.103 nan 8.150 nan 0.000 0.446 3079 A N -2.079 120.721 122.820 -0.034 0.000 2.123 3079 A HA 0.401 4.721 4.320 -0.000 0.000 0.214 3079 A C 1.864 179.391 177.584 -0.096 0.000 1.152 3079 A CA 1.266 53.272 52.037 -0.050 0.000 0.728 3079 A CB -0.841 18.114 19.000 -0.075 0.000 0.814 3079 A HN 1.957 nan 8.150 nan 0.000 0.464 3080 G N 0.157 108.855 108.800 -0.169 0.000 2.160 3080 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 3080 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 3080 G C -0.449 174.200 174.900 -0.418 0.000 1.022 3080 G CA 0.175 44.965 45.100 -0.516 0.000 0.741 3080 G HN 0.458 nan 8.290 nan 0.000 0.508 3081 D N 0.181 120.441 120.400 -0.234 0.000 2.478 3081 D HA 0.231 4.871 4.640 -0.000 0.000 0.234 3081 D C 1.456 177.669 176.300 -0.144 0.000 1.154 3081 D CA 0.171 54.080 54.000 -0.152 0.000 0.874 3081 D CB 0.421 41.126 40.800 -0.159 0.000 1.198 3081 D HN 0.520 nan 8.370 nan 0.000 0.455 3082 R N 0.266 120.717 120.500 -0.081 0.000 2.756 3082 R HA 0.136 4.476 4.340 -0.000 0.000 0.264 3082 R C -0.354 175.908 176.300 -0.063 0.000 1.026 3082 R CA -0.320 55.744 56.100 -0.059 0.000 1.121 3082 R CB 0.281 30.560 30.300 -0.035 0.000 0.999 3082 R HN 0.154 nan 8.270 nan 0.000 0.449 3083 V N 4.763 124.651 119.914 -0.044 0.000 2.405 3083 V HA 0.157 4.277 4.120 -0.000 0.000 0.264 3083 V C 0.487 176.544 176.094 -0.061 0.000 1.048 3083 V CA 0.069 62.346 62.300 -0.039 0.000 0.966 3083 V CB 0.416 32.234 31.823 -0.008 0.000 1.015 3083 V HN 0.624 nan 8.190 nan 0.000 0.477 3084 R N 3.645 124.073 120.500 -0.120 0.000 3.084 3084 R HA 0.677 5.017 4.340 -0.000 0.000 0.234 3084 R C -0.914 175.325 176.300 -0.103 0.000 1.433 3084 R CA -0.769 55.178 56.100 -0.254 0.000 1.053 3084 R CB 1.638 31.472 30.300 -0.776 0.000 1.449 3084 R HN 0.691 nan 8.270 nan 0.000 0.505 3085 Y N -1.924 118.241 120.300 -0.226 0.000 2.615 3085 Y HA 0.762 5.312 4.550 -0.000 0.000 0.341 3085 Y C -1.032 174.937 175.900 0.115 0.000 1.089 3085 Y CA -1.307 56.784 58.100 -0.015 0.000 1.049 3085 Y CB 1.525 39.980 38.460 -0.008 0.000 1.296 3085 Y HN 0.500 nan 8.280 nan 0.000 0.470 3086 I N 2.418 123.027 120.570 0.066 0.000 2.498 3086 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 3086 I C -1.577 174.610 176.117 0.118 0.000 1.032 3086 I CA -0.674 60.609 61.300 -0.029 0.000 1.073 3086 I CB 2.002 39.964 38.000 -0.063 0.000 1.251 3086 I HN 0.920 nan 8.210 nan 0.000 0.426 3087 Q N 6.137 125.953 119.800 0.027 0.000 2.356 3087 Q HA 0.527 4.867 4.340 -0.000 0.000 0.270 3087 Q C -2.105 173.797 176.000 -0.164 0.000 1.058 3087 Q CA -0.578 55.263 55.803 0.063 0.000 0.802 3087 Q CB 2.030 30.862 28.738 0.157 0.000 1.303 3087 Q HN 0.633 nan 8.270 nan 0.000 0.444 3088 F N 1.129 121.097 119.950 0.030 0.000 2.508 3088 F HA 0.757 5.284 4.527 -0.000 0.000 0.325 3088 F C -0.011 175.782 175.800 -0.013 0.000 1.090 3088 F CA -0.745 57.258 58.000 0.005 0.000 0.945 3088 F CB 2.173 41.160 39.000 -0.021 0.000 1.156 3088 F HN 0.612 nan 8.300 nan 0.000 0.463 3089 A N 2.068 125.003 122.820 0.190 0.000 2.317 3089 A HA 0.655 4.975 4.320 -0.000 0.000 0.327 3089 A C -1.233 176.427 177.584 0.127 0.000 1.178 3089 A CA -0.585 51.524 52.037 0.119 0.000 0.817 3089 A CB 0.594 19.655 19.000 0.103 0.000 1.189 3089 A HN 0.699 nan 8.150 nan 0.000 0.489 3090 D N 1.491 121.939 120.400 0.080 0.000 2.629 3090 D HA 0.277 4.917 4.640 -0.000 0.000 0.250 3090 D C -0.492 175.857 176.300 0.082 0.000 1.126 3090 D CA -0.016 54.016 54.000 0.053 0.000 0.852 3090 D CB 2.038 42.832 40.800 -0.009 0.000 1.335 3090 D HN 0.458 nan 8.370 nan 0.000 0.518 3091 S N 1.700 117.449 115.700 0.081 0.000 2.560 3091 S HA 0.041 4.511 4.470 -0.000 0.000 0.284 3091 S C 1.483 176.094 174.600 0.018 0.000 1.327 3091 S CA -0.095 58.161 58.200 0.093 0.000 1.055 3091 S CB 0.502 63.784 63.200 0.137 0.000 0.868 3091 S HN 0.382 nan 8.310 nan 0.000 0.506 3092 M N 3.880 123.433 119.600 -0.079 0.000 2.619 3092 M HA 0.045 4.525 4.480 -0.000 0.000 0.251 3092 M C -0.441 175.619 176.300 -0.400 0.000 1.106 3092 M CA 0.627 55.791 55.300 -0.226 0.000 1.086 3092 M CB -0.123 32.302 32.600 -0.292 0.000 1.465 3092 M HN 0.679 nan 8.290 nan 0.000 0.506 3093 Y N 1.793 122.094 120.300 0.001 0.000 2.826 3093 Y HA 0.158 4.707 4.550 -0.000 0.000 0.371 3093 Y C 0.232 176.124 175.900 -0.013 0.000 1.252 3093 Y CA -0.540 57.557 58.100 -0.005 0.000 1.813 3093 Y CB -0.860 37.597 38.460 -0.006 0.000 1.913 3093 Y HN 0.284 nan 8.280 nan 0.000 0.447 3094 N N -0.495 118.211 118.700 0.011 0.000 2.776 3094 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 3094 N C -0.021 175.479 175.510 -0.016 0.000 1.111 3094 N CA 0.683 53.726 53.050 -0.011 0.000 0.711 3094 N CB -1.199 37.295 38.487 0.012 0.000 1.065 3094 N HN 0.541 nan 8.380 nan 0.000 0.556 3095 A N 0.274 123.086 122.820 -0.014 0.000 2.540 3095 A HA 0.302 4.622 4.320 -0.000 0.000 0.239 3095 A C -0.619 176.927 177.584 -0.063 0.000 1.061 3095 A CA -0.493 51.525 52.037 -0.031 0.000 0.758 3095 A CB 0.271 19.258 19.000 -0.023 0.000 0.991 3095 A HN 0.014 nan 8.150 nan 0.000 0.502 3096 P HA -0.128 nan 4.420 nan 0.000 0.216 3096 P C 0.533 177.833 177.300 -0.001 0.000 1.153 3096 P CA 2.117 65.187 63.100 -0.049 0.000 0.858 3096 P CB 0.107 31.777 31.700 -0.050 0.000 0.789 3097 A N -0.722 122.082 122.820 -0.026 0.000 2.304 3097 A HA 0.549 4.869 4.320 -0.000 0.000 0.301 3097 A C 0.255 177.817 177.584 -0.037 0.000 1.132 3097 A CA -0.042 51.994 52.037 -0.002 0.000 0.819 3097 A CB 0.205 19.116 19.000 -0.148 0.000 1.094 3097 A HN 0.156 nan 8.150 nan 0.000 0.492 3098 T N -0.220 114.340 114.554 0.010 0.000 2.908 3098 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 3098 T C -2.408 172.296 174.700 0.008 0.000 1.034 3098 T CA -1.785 60.327 62.100 0.020 0.000 1.010 3098 T CB 1.684 70.601 68.868 0.082 0.000 1.068 3098 T HN 0.222 nan 8.240 nan 0.000 0.481 3099 P HA -0.094 nan 4.420 nan 0.000 0.215 3099 P C 0.923 178.020 177.300 -0.339 0.000 1.157 3099 P CA 1.285 64.247 63.100 -0.229 0.000 0.874 3099 P CB -0.153 31.342 31.700 -0.342 0.000 0.790 3100 Y N -2.629 117.495 120.300 -0.293 0.000 2.274 3100 Y HA -0.146 4.404 4.550 -0.000 0.000 0.290 3100 Y C 2.046 177.190 175.900 -1.260 0.000 1.145 3100 Y CA 0.887 58.540 58.100 -0.744 0.000 1.203 3100 Y CB -0.729 37.290 38.460 -0.734 0.000 0.984 3100 Y HN -0.100 nan 8.280 nan 0.000 0.533 3101 F N -0.966 118.777 119.950 -0.346 0.000 2.512 3101 F HA -0.010 4.516 4.527 -0.000 0.000 0.296 3101 F C 2.113 177.911 175.800 -0.003 0.000 1.110 3101 F CA 0.589 58.489 58.000 -0.166 0.000 1.446 3101 F CB -0.208 38.765 39.000 -0.045 0.000 1.092 3101 F HN -0.157 nan 8.300 nan 0.000 0.554 3102 R N -0.436 120.089 120.500 0.042 0.000 2.075 3102 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 3102 R C 2.270 178.634 176.300 0.106 0.000 1.126 3102 R CA 1.546 57.681 56.100 0.058 0.000 0.963 3102 R CB -0.646 29.626 30.300 -0.048 0.000 0.858 3102 R HN 0.144 nan 8.270 nan 0.000 0.435 3103 S N 0.048 115.698 115.700 -0.084 0.000 2.383 3103 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 3103 S C 1.606 176.255 174.600 0.082 0.000 1.026 3103 S CA 1.045 59.217 58.200 -0.048 0.000 0.981 3103 S CB -0.215 62.898 63.200 -0.145 0.000 0.818 3103 S HN 0.280 nan 8.310 nan 0.000 0.472 3104 Y N 0.778 121.123 120.300 0.076 0.000 2.181 3104 Y HA -0.041 4.508 4.550 -0.000 0.000 0.288 3104 Y C 2.099 178.098 175.900 0.164 0.000 1.146 3104 Y CA -0.160 57.989 58.100 0.082 0.000 1.164 3104 Y CB -1.402 37.060 38.460 0.002 0.000 0.982 3104 Y HN 0.324 nan 8.280 nan 0.000 0.515 3105 F N 0.764 120.850 119.950 0.227 0.000 2.091 3105 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 3105 F C 2.271 178.217 175.800 0.244 0.000 1.103 3105 F CA 1.733 59.845 58.000 0.187 0.000 1.228 3105 F CB -0.694 38.368 39.000 0.104 0.000 0.984 3105 F HN -0.037 nan 8.300 nan 0.000 0.477 3106 A N 0.436 123.241 122.820 -0.024 0.000 1.873 3106 A HA 0.056 4.375 4.320 -0.000 0.000 0.215 3106 A C 2.428 180.046 177.584 0.057 0.000 1.186 3106 A CA 1.695 53.685 52.037 -0.079 0.000 0.616 3106 A CB -1.603 17.395 19.000 -0.003 0.000 0.823 3106 A HN 0.563 nan 8.150 nan 0.000 0.442 3107 A N -0.305 122.574 122.820 0.099 0.000 1.933 3107 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 3107 A C 2.078 179.718 177.584 0.093 0.000 1.175 3107 A CA 1.544 53.648 52.037 0.112 0.000 0.628 3107 A CB -0.518 18.576 19.000 0.156 0.000 0.814 3107 A HN 0.493 nan 8.150 nan 0.000 0.444 3108 I N -0.584 120.044 120.570 0.096 0.000 2.584 3108 I HA -0.098 4.072 4.170 -0.000 0.000 0.255 3108 I C 1.465 177.577 176.117 -0.008 0.000 1.145 3108 I CA 0.777 62.129 61.300 0.088 0.000 1.462 3108 I CB -0.097 38.005 38.000 0.171 0.000 1.102 3108 I HN 0.304 nan 8.210 nan 0.000 0.433 3109 N N -0.357 118.273 118.700 -0.118 0.000 2.227 3109 N HA 0.175 4.915 4.740 -0.000 0.000 0.196 3109 N C -0.368 174.738 175.510 -0.673 0.000 1.142 3109 N CA 0.295 53.125 53.050 -0.366 0.000 0.887 3109 N CB 1.067 39.252 38.487 -0.503 0.000 1.022 3109 N HN 0.099 nan 8.380 nan 0.000 0.500 3110 F N 0.979 120.826 119.950 -0.172 0.000 2.551 3110 F HA 0.450 4.977 4.527 -0.000 0.000 0.316 3110 F C 0.473 176.235 175.800 -0.064 0.000 1.089 3110 F CA -0.942 56.985 58.000 -0.121 0.000 0.915 3110 F CB 1.621 40.531 39.000 -0.150 0.000 1.186 3110 F HN -0.466 nan 8.300 nan 0.000 0.456 3111 R N 0.571 121.130 120.500 0.099 0.000 2.410 3111 R HA 0.530 4.870 4.340 -0.000 0.000 0.288 3111 R C 0.454 176.799 176.300 0.075 0.000 1.051 3111 R CA -0.191 55.946 56.100 0.061 0.000 1.021 3111 R CB 0.973 31.290 30.300 0.028 0.000 1.032 3111 R HN 0.946 nan 8.270 nan 0.000 0.481 3112 G N 0.980 109.812 108.800 0.054 0.000 2.314 3112 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.292 3112 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.292 3112 G C -0.050 174.876 174.900 0.044 0.000 1.059 3112 G CA 0.374 45.500 45.100 0.043 0.000 0.982 3112 G HN 0.500 nan 8.290 nan 0.000 0.505 3113 V N -2.903 117.042 119.914 0.052 0.000 2.815 3113 V HA 0.897 5.016 4.120 -0.000 0.000 0.314 3113 V C -0.154 175.964 176.094 0.040 0.000 1.064 3113 V CA -0.914 61.411 62.300 0.042 0.000 0.952 3113 V CB 2.503 34.354 31.823 0.047 0.000 1.020 3113 V HN 0.249 nan 8.190 nan 0.000 0.439 3114 D N 3.272 123.691 120.400 0.033 0.000 2.441 3114 D HA 0.460 5.099 4.640 -0.000 0.000 0.287 3114 D C -2.648 173.672 176.300 0.034 0.000 1.198 3114 D CA -1.664 52.356 54.000 0.034 0.000 0.894 3114 D CB 1.282 42.098 40.800 0.027 0.000 1.070 3114 D HN 0.565 nan 8.370 nan 0.000 0.499 3115 P HA 0.412 nan 4.420 nan 0.000 0.279 3115 P C 0.031 177.343 177.300 0.020 0.000 1.239 3115 P CA -0.370 62.750 63.100 0.034 0.000 0.789 3115 P CB 1.709 33.436 31.700 0.044 0.000 0.933 3116 G N 0.999 109.797 108.800 -0.003 0.000 2.643 3116 G HA2 0.523 4.483 3.960 -0.000 0.000 0.305 3116 G HA3 0.523 4.483 3.960 -0.000 0.000 0.305 3116 G C -1.092 173.754 174.900 -0.089 0.000 1.387 3116 G CA -0.389 44.694 45.100 -0.029 0.000 0.982 3116 G HN 0.348 nan 8.290 nan 0.000 0.501 3117 T N 2.000 116.465 114.554 -0.148 0.000 2.779 3117 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 3117 T C -0.396 174.121 174.700 -0.305 0.000 0.987 3117 T CA -0.156 61.742 62.100 -0.336 0.000 0.966 3117 T CB 1.201 69.643 68.868 -0.709 0.000 0.933 3117 T HN 0.289 nan 8.240 nan 0.000 0.442 3118 L N 1.394 122.444 121.223 -0.289 0.000 2.341 3118 L HA 0.516 4.856 4.340 -0.000 0.000 0.254 3118 L C 1.618 178.321 176.870 -0.279 0.000 1.040 3118 L CA -0.772 53.935 54.840 -0.222 0.000 0.837 3118 L CB 1.293 43.271 42.059 -0.136 0.000 1.425 3118 L HN 0.644 nan 8.230 nan 0.000 0.414 3119 S N -0.814 114.741 115.700 -0.241 0.000 2.383 3119 S HA -0.049 4.421 4.470 -0.000 0.000 0.227 3119 S C 1.322 175.454 174.600 -0.780 0.000 1.026 3119 S CA 0.958 58.948 58.200 -0.350 0.000 0.981 3119 S CB -0.547 62.555 63.200 -0.163 0.000 0.818 3119 S HN 0.839 nan 8.310 nan 0.000 0.472 3120 G N 1.529 109.973 108.800 -0.593 0.000 3.159 3120 G HA2 0.418 4.378 3.960 -0.000 0.000 0.232 3120 G HA3 0.418 4.378 3.960 -0.000 0.000 0.232 3120 G C 0.268 175.058 174.900 -0.184 0.000 1.116 3120 G CA -0.679 44.095 45.100 -0.543 0.000 0.767 3120 G HN 0.697 nan 8.290 nan 0.000 0.547 3121 R N -0.808 119.595 120.500 -0.161 0.000 2.604 3121 R HA 0.634 4.974 4.340 -0.000 0.000 0.270 3121 R C -1.888 174.364 176.300 -0.081 0.000 1.052 3121 R CA -0.927 55.134 56.100 -0.066 0.000 0.902 3121 R CB 1.219 31.498 30.300 -0.035 0.000 1.233 3121 R HN -0.030 nan 8.270 nan 0.000 0.455 3122 Q N 3.031 122.825 119.800 -0.010 0.000 2.347 3122 Q HA 0.521 4.861 4.340 -0.000 0.000 0.271 3122 Q C -1.622 174.423 176.000 0.075 0.000 1.064 3122 Q CA -0.820 54.974 55.803 -0.015 0.000 0.800 3122 Q CB 2.515 31.233 28.738 -0.034 0.000 1.304 3122 Q HN 0.831 nan 8.270 nan 0.000 0.438 3123 I N 2.519 123.117 120.570 0.047 0.000 2.647 3123 I HA 0.498 4.668 4.170 -0.000 0.000 0.295 3123 I C -1.413 174.756 176.117 0.086 0.000 1.078 3123 I CA -0.883 60.471 61.300 0.091 0.000 1.048 3123 I CB 2.176 40.199 38.000 0.038 0.000 1.239 3123 I HN 0.364 nan 8.210 nan 0.000 0.421 3124 V N 6.714 126.700 119.914 0.119 0.000 2.378 3124 V HA 0.395 4.515 4.120 -0.000 0.000 0.288 3124 V C -0.335 175.813 176.094 0.090 0.000 1.016 3124 V CA -0.593 61.752 62.300 0.076 0.000 0.840 3124 V CB 1.391 33.237 31.823 0.039 0.000 0.994 3124 V HN 0.671 nan 8.190 nan 0.000 0.431 3125 E N 3.245 123.485 120.200 0.067 0.000 2.216 3125 E HA 0.799 5.149 4.350 -0.000 0.000 0.279 3125 E C -0.217 176.398 176.600 0.025 0.000 0.997 3125 E CA -0.284 56.154 56.400 0.063 0.000 0.817 3125 E CB 2.195 31.923 29.700 0.047 0.000 1.096 3125 E HN 0.850 nan 8.360 nan 0.000 0.393 3126 A N 2.813 125.637 122.820 0.006 0.000 2.566 3126 A HA 0.403 4.723 4.320 -0.000 0.000 0.290 3126 A C -1.002 176.562 177.584 -0.033 0.000 1.071 3126 A CA -0.951 51.081 52.037 -0.009 0.000 0.658 3126 A CB 1.028 20.019 19.000 -0.015 0.000 1.285 3126 A HN 0.450 nan 8.150 nan 0.000 0.427 3127 R N 0.966 121.442 120.500 -0.039 0.000 2.523 3127 R HA -0.042 4.298 4.340 -0.000 0.000 0.281 3127 R C 1.162 177.401 176.300 -0.101 0.000 0.969 3127 R CA 0.633 56.689 56.100 -0.072 0.000 1.093 3127 R CB 0.119 30.372 30.300 -0.078 0.000 0.917 3127 R HN 1.018 nan 8.270 nan 0.000 0.408 3128 E N 3.848 123.983 120.200 -0.108 0.000 2.086 3128 E HA -0.298 4.051 4.350 -0.000 0.000 0.200 3128 E C 1.821 178.361 176.600 -0.100 0.000 1.012 3128 E CA 2.014 58.376 56.400 -0.063 0.000 0.812 3128 E CB 0.120 29.859 29.700 0.064 0.000 0.743 3128 E HN 0.589 nan 8.360 nan 0.000 0.453 3129 R N 0.171 120.427 120.500 -0.407 0.000 2.115 3129 R HA -0.124 4.216 4.340 -0.000 0.000 0.230 3129 R C 1.471 177.670 176.300 -0.168 0.000 1.111 3129 R CA 1.660 57.461 56.100 -0.498 0.000 0.976 3129 R CB -0.279 29.438 30.300 -0.972 0.000 0.870 3129 R HN 0.119 nan 8.270 nan 0.000 0.445 3130 D N 1.159 121.480 120.400 -0.131 0.000 2.117 3130 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 3130 D C 2.005 178.289 176.300 -0.027 0.000 0.982 3130 D CA 1.169 55.146 54.000 -0.038 0.000 0.828 3130 D CB -0.307 40.480 40.800 -0.022 0.000 0.967 3130 D HN 0.196 nan 8.370 nan 0.000 0.464 3131 M N 1.134 120.707 119.600 -0.046 0.000 2.149 3131 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 3131 M C 1.583 177.864 176.300 -0.030 0.000 1.064 3131 M CA 1.579 56.849 55.300 -0.049 0.000 1.102 3131 M CB -0.350 32.229 32.600 -0.036 0.000 1.369 3131 M HN -0.015 nan 8.290 nan 0.000 0.408 3132 E N -0.325 119.885 120.200 0.017 0.000 2.150 3132 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 3132 E C 2.036 178.667 176.600 0.052 0.000 0.985 3132 E CA 1.066 57.500 56.400 0.056 0.000 0.814 3132 E CB -0.128 29.649 29.700 0.129 0.000 0.752 3132 E HN 0.683 nan 8.360 nan 0.000 0.466 3133 Q N 0.003 119.834 119.800 0.053 0.000 2.050 3133 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 3133 Q C 2.467 178.512 176.000 0.075 0.000 0.980 3133 Q CA 1.335 57.205 55.803 0.113 0.000 0.840 3133 Q CB -0.307 28.539 28.738 0.180 0.000 0.898 3133 Q HN 0.337 nan 8.270 nan 0.000 0.424 3134 C N 0.290 119.469 119.300 -0.201 0.000 2.446 3134 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 3134 C C 2.860 177.750 174.990 -0.168 0.000 1.275 3134 C CA 0.948 59.557 59.018 -0.682 0.000 1.727 3134 C CB -1.026 26.133 27.740 -0.969 0.000 2.010 3134 C HN 0.587 nan 8.230 nan 0.000 0.486 3135 A N 0.238 123.032 122.820 -0.044 0.000 1.908 3135 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 3135 A C 2.267 179.920 177.584 0.115 0.000 1.181 3135 A CA 2.201 54.284 52.037 0.076 0.000 0.627 3135 A CB -0.782 18.244 19.000 0.044 0.000 0.818 3135 A HN 0.771 nan 8.150 nan 0.000 0.445 3136 K N -0.434 120.022 120.400 0.092 0.000 2.057 3136 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 3136 K C 1.757 178.431 176.600 0.124 0.000 1.049 3136 K CA 1.605 57.955 56.287 0.104 0.000 0.931 3136 K CB -0.243 32.317 32.500 0.099 0.000 0.714 3136 K HN 0.245 nan 8.250 nan 0.000 0.440 3137 V N 1.469 121.481 119.914 0.164 0.000 2.358 3137 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 3137 V C 2.259 178.392 176.094 0.064 0.000 1.047 3137 V CA 1.700 64.112 62.300 0.187 0.000 1.035 3137 V CB -0.474 31.609 31.823 0.432 0.000 0.658 3137 V HN 0.409 nan 8.190 nan 0.000 0.452 3138 Q N -1.063 118.773 119.800 0.061 0.000 2.167 3138 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 3138 Q C 2.271 178.267 176.000 -0.007 0.000 0.970 3138 Q CA 1.148 56.890 55.803 -0.101 0.000 0.855 3138 Q CB -0.151 28.574 28.738 -0.022 0.000 0.911 3138 Q HN 0.481 nan 8.270 nan 0.000 0.438 3139 M N 0.038 119.743 119.600 0.175 0.000 2.288 3139 M HA -0.064 4.416 4.480 -0.000 0.000 0.266 3139 M C 1.422 177.861 176.300 0.231 0.000 1.072 3139 M CA 1.413 56.885 55.300 0.286 0.000 1.132 3139 M CB -0.338 32.396 32.600 0.223 0.000 1.386 3139 M HN 0.197 nan 8.290 nan 0.000 0.432 3140 E N -0.269 119.996 120.200 0.108 0.000 2.307 3140 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 3140 E C 0.865 177.479 176.600 0.022 0.000 0.975 3140 E CA 0.482 56.926 56.400 0.074 0.000 0.878 3140 E CB 0.419 30.155 29.700 0.060 0.000 0.845 3140 E HN 0.480 nan 8.360 nan 0.000 0.488 3141 T N -1.051 113.480 114.554 -0.037 0.000 2.884 3141 T HA 0.096 4.445 4.350 -0.000 0.000 0.277 3141 T C 1.120 175.729 174.700 -0.152 0.000 0.976 3141 T CA -0.604 61.441 62.100 -0.092 0.000 0.956 3141 T CB 1.381 70.170 68.868 -0.131 0.000 1.113 3141 T HN 0.089 nan 8.240 nan 0.000 0.554 3142 E N -0.051 120.056 120.200 -0.156 0.000 2.409 3142 E HA -0.090 4.260 4.350 -0.000 0.000 0.198 3142 E C 1.869 178.333 176.600 -0.226 0.000 1.024 3142 E CA 0.479 56.791 56.400 -0.147 0.000 0.861 3142 E CB -0.513 29.134 29.700 -0.088 0.000 0.788 3142 E HN 0.691 nan 8.360 nan 0.000 0.521 3143 I N 1.316 121.640 120.570 -0.410 0.000 2.567 3143 I HA -0.111 4.059 4.170 -0.000 0.000 0.257 3143 I C -0.043 175.808 176.117 -0.444 0.000 1.184 3143 I CA 0.952 61.893 61.300 -0.598 0.000 1.451 3143 I CB 0.268 37.703 38.000 -0.940 0.000 1.089 3143 I HN -0.013 nan 8.210 nan 0.000 0.441 3144 T N 0.228 114.538 114.554 -0.406 0.000 2.809 3144 T HA 0.222 4.572 4.350 -0.000 0.000 0.284 3144 T C -1.030 173.443 174.700 -0.378 0.000 0.992 3144 T CA -0.461 61.371 62.100 -0.447 0.000 0.957 3144 T CB 1.576 70.098 68.868 -0.576 0.000 0.942 3144 T HN 0.068 nan 8.240 nan 0.000 0.439 3145 D N 0.577 120.807 120.400 -0.284 0.000 2.232 3145 D HA 0.200 4.840 4.640 -0.000 0.000 0.242 3145 D C 0.882 177.054 176.300 -0.214 0.000 1.093 3145 D CA -0.494 53.388 54.000 -0.197 0.000 0.845 3145 D CB 0.702 41.452 40.800 -0.084 0.000 1.124 3145 D HN 0.515 nan 8.370 nan 0.000 0.467 3146 H N 2.838 121.921 119.070 0.021 0.000 2.539 3146 H HA 0.174 4.730 4.556 -0.000 0.000 0.267 3146 H C 1.116 176.463 175.328 0.032 0.000 0.982 3146 H CA 0.633 56.705 56.048 0.041 0.000 1.146 3146 H CB 0.612 30.395 29.762 0.035 0.000 1.382 3146 H HN 0.501 nan 8.280 nan 0.000 0.577 3147 A N 0.533 123.410 122.820 0.095 0.000 1.887 3147 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 3147 A C 2.272 179.891 177.584 0.058 0.000 1.198 3147 A CA 0.199 52.277 52.037 0.069 0.000 0.628 3147 A CB -0.392 18.637 19.000 0.049 0.000 0.847 3147 A HN 0.241 nan 8.150 nan 0.000 0.449 3148 L N -0.672 120.575 121.223 0.040 0.000 2.492 3148 L HA 0.217 4.557 4.340 -0.000 0.000 0.223 3148 L C 1.129 178.028 176.870 0.048 0.000 1.132 3148 L CA 0.366 55.234 54.840 0.046 0.000 0.850 3148 L CB -0.227 41.850 42.059 0.030 0.000 0.966 3148 L HN 0.428 nan 8.230 nan 0.000 0.454 3149 A N -0.765 122.078 122.820 0.038 0.000 2.387 3149 A HA 0.833 5.153 4.320 -0.000 0.000 0.303 3149 A C -0.355 177.310 177.584 0.135 0.000 1.145 3149 A CA -0.087 51.996 52.037 0.077 0.000 0.801 3149 A CB 1.486 20.502 19.000 0.026 0.000 1.342 3149 A HN 0.055 nan 8.150 nan 0.000 0.440 3150 G N -0.974 107.936 108.800 0.183 0.000 2.746 3150 G HA2 0.543 4.503 3.960 -0.000 0.000 0.297 3150 G HA3 0.543 4.503 3.960 -0.000 0.000 0.297 3150 G C -1.355 173.590 174.900 0.074 0.000 1.426 3150 G CA -0.423 44.761 45.100 0.140 0.000 0.989 3150 G HN 0.990 nan 8.290 nan 0.000 0.520 3151 V N 1.818 121.696 119.914 -0.060 0.000 2.405 3151 V HA 0.422 4.541 4.120 -0.000 0.000 0.264 3151 V C 0.335 176.333 176.094 -0.160 0.000 1.048 3151 V CA -0.136 61.974 62.300 -0.316 0.000 0.966 3151 V CB -0.028 31.569 31.823 -0.377 0.000 1.015 3151 V HN 0.652 nan 8.190 nan 0.000 0.477 3152 R N 3.381 123.814 120.500 -0.112 0.000 2.507 3152 R HA 0.415 4.755 4.340 -0.000 0.000 0.298 3152 R C 1.036 177.358 176.300 0.036 0.000 1.087 3152 R CA -0.368 55.716 56.100 -0.027 0.000 0.917 3152 R CB 1.746 32.045 30.300 -0.001 0.000 1.173 3152 R HN 0.763 nan 8.270 nan 0.000 0.472 3153 G N 1.061 109.922 108.800 0.103 0.000 2.712 3153 G HA2 0.309 4.269 3.960 -0.000 0.000 0.212 3153 G HA3 0.309 4.269 3.960 -0.000 0.000 0.212 3153 G C 0.211 175.140 174.900 0.048 0.000 1.142 3153 G CA 0.644 45.875 45.100 0.220 0.000 0.789 3153 G HN 0.619 nan 8.290 nan 0.000 0.535 3154 A N -1.720 121.120 122.820 0.034 0.000 2.605 3154 A HA 0.590 4.910 4.320 -0.000 0.000 0.294 3154 A C 0.141 177.736 177.584 0.018 0.000 1.062 3154 A CA 0.140 52.184 52.037 0.011 0.000 0.682 3154 A CB 0.138 19.144 19.000 0.010 0.000 1.278 3154 A HN 0.773 nan 8.150 nan 0.000 0.410 3155 T N 0.286 114.855 114.554 0.026 0.000 3.501 3155 T HA -0.126 4.224 4.350 -0.000 0.000 0.411 3155 T C 0.887 175.629 174.700 0.069 0.000 0.766 3155 T CA 1.246 63.374 62.100 0.046 0.000 2.129 3155 T CB -2.265 66.619 68.868 0.026 0.000 1.711 3155 T HN 2.105 nan 8.240 nan 0.000 0.712 3156 V N -1.951 118.022 119.914 0.098 0.000 3.608 3156 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 3156 V C 1.094 177.299 176.094 0.184 0.000 1.245 3156 V CA 0.638 63.001 62.300 0.105 0.000 1.138 3156 V CB -0.421 31.447 31.823 0.075 0.000 0.841 3156 V HN 0.800 nan 8.190 nan 0.000 0.451 3157 H N 1.677 120.829 119.070 0.137 0.000 3.223 3157 H HA 0.363 4.919 4.556 -0.000 0.000 0.287 3157 H C 1.155 176.656 175.328 0.288 0.000 0.910 3157 H CA 1.684 57.863 56.048 0.218 0.000 1.406 3157 H CB 0.253 30.162 29.762 0.244 0.000 1.377 3157 H HN 0.525 nan 8.280 nan 0.000 0.556 3158 G N 3.745 112.515 108.800 -0.049 0.000 3.751 3158 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 3158 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 3158 G C 1.295 176.204 174.900 0.015 0.000 0.911 3158 G CA 0.201 45.333 45.100 0.054 0.000 0.869 3158 G HN 0.801 nan 8.290 nan 0.000 0.462 3159 H N 2.003 121.056 119.070 -0.028 0.000 2.422 3159 H HA -0.010 4.546 4.556 -0.000 0.000 0.298 3159 H C 1.940 177.251 175.328 -0.029 0.000 1.098 3159 H CA 2.167 58.207 56.048 -0.013 0.000 1.315 3159 H CB -0.288 29.461 29.762 -0.022 0.000 1.382 3159 H HN 0.539 nan 8.280 nan 0.000 0.523 3160 S N 0.131 115.395 115.700 -0.728 0.000 2.559 3160 S HA 0.294 4.764 4.470 -0.000 0.000 0.226 3160 S C 0.516 174.992 174.600 -0.206 0.000 1.000 3160 S CA -0.398 57.475 58.200 -0.545 0.000 0.948 3160 S CB 0.144 62.904 63.200 -0.734 0.000 0.870 3160 S HN 0.094 nan 8.310 nan 0.000 0.497 3161 V N 3.114 122.926 119.914 -0.170 0.000 2.649 3161 V HA 0.293 4.412 4.120 -0.000 0.000 0.292 3161 V C 0.763 176.892 176.094 0.059 0.000 1.055 3161 V CA -0.794 61.450 62.300 -0.092 0.000 1.023 3161 V CB 0.548 32.269 31.823 -0.170 0.000 0.992 3161 V HN 0.408 nan 8.190 nan 0.000 0.480 3162 R N 3.075 123.580 120.500 0.008 0.000 2.619 3162 R HA 0.088 4.428 4.340 -0.000 0.000 0.268 3162 R C -0.221 176.028 176.300 -0.084 0.000 0.990 3162 R CA -0.065 55.983 56.100 -0.087 0.000 1.092 3162 R CB 0.038 30.269 30.300 -0.114 0.000 0.935 3162 R HN 0.519 nan 8.270 nan 0.000 0.415 3163 L N 2.967 124.071 121.223 -0.199 0.000 2.467 3163 L HA -0.029 4.311 4.340 -0.000 0.000 0.270 3163 L C 0.954 177.792 176.870 -0.053 0.000 1.205 3163 L CA 0.200 54.986 54.840 -0.090 0.000 0.828 3163 L CB 0.318 42.290 42.059 -0.146 0.000 1.101 3163 L HN 0.515 nan 8.230 nan 0.000 0.479 3164 Q N 1.231 121.038 119.800 0.010 0.000 2.454 3164 Q HA -0.002 4.338 4.340 -0.000 0.000 0.247 3164 Q C 0.689 176.681 176.000 -0.014 0.000 1.028 3164 Q CA -0.177 55.636 55.803 0.015 0.000 0.910 3164 Q CB 0.669 29.438 28.738 0.051 0.000 1.276 3164 Q HN 0.509 nan 8.270 nan 0.000 0.489 3165 E N 0.911 121.103 120.200 -0.013 0.000 2.338 3165 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 3165 E C 0.564 177.156 176.600 -0.013 0.000 1.007 3165 E CA 1.002 57.389 56.400 -0.021 0.000 0.849 3165 E CB 0.100 29.790 29.700 -0.016 0.000 0.774 3165 E HN 0.575 nan 8.360 nan 0.000 0.506 3166 D N -0.639 119.761 120.400 -0.001 0.000 2.340 3166 D HA 0.027 4.666 4.640 -0.000 0.000 0.220 3166 D C 1.242 177.545 176.300 0.005 0.000 1.039 3166 D CA 0.629 54.630 54.000 0.003 0.000 0.866 3166 D CB 0.228 41.033 40.800 0.009 0.000 0.913 3166 D HN 0.166 nan 8.370 nan 0.000 0.523 3167 G N -0.616 108.184 108.800 0.000 0.000 2.157 3167 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 3167 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 3167 G C 0.040 174.954 174.900 0.023 0.000 0.979 3167 G CA 0.198 45.300 45.100 0.004 0.000 0.650 3167 G HN 0.381 nan 8.290 nan 0.000 0.529 3168 V N 1.954 121.887 119.914 0.031 0.000 2.481 3168 V HA 0.621 4.741 4.120 -0.000 0.000 0.286 3168 V C 0.942 177.076 176.094 0.067 0.000 1.042 3168 V CA -0.341 61.986 62.300 0.046 0.000 0.928 3168 V CB 1.771 33.617 31.823 0.040 0.000 0.986 3168 V HN 0.483 nan 8.190 nan 0.000 0.462 3169 M N 5.076 124.724 119.600 0.080 0.000 2.219 3169 M HA 0.310 4.790 4.480 -0.000 0.000 0.353 3169 M C -0.277 176.099 176.300 0.126 0.000 1.304 3169 M CA -0.345 55.024 55.300 0.114 0.000 1.115 3169 M CB 0.273 32.940 32.600 0.113 0.000 1.664 3169 M HN 0.665 nan 8.290 nan 0.000 0.459 3170 F N 5.157 125.121 119.950 0.023 0.000 2.623 3170 F HA -0.015 4.512 4.527 -0.000 0.000 0.386 3170 F C -0.371 175.455 175.800 0.043 0.000 1.068 3170 F CA 0.795 58.812 58.000 0.028 0.000 1.265 3170 F CB 0.189 39.204 39.000 0.025 0.000 1.026 3170 F HN 0.580 nan 8.300 nan 0.000 0.568 3171 D N 6.962 126.888 120.400 -0.791 0.000 2.593 3171 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 3171 D C 0.747 176.402 176.300 -1.076 0.000 1.140 3171 D CA -0.516 53.047 54.000 -0.728 0.000 0.855 3171 D CB 1.507 42.127 40.800 -0.301 0.000 1.267 3171 D HN 0.811 nan 8.370 nan 0.000 0.532 3172 M N 3.517 122.557 119.600 -0.933 0.000 2.202 3172 M HA -0.091 4.389 4.480 -0.000 0.000 0.262 3172 M C 0.460 176.638 176.300 -0.204 0.000 1.063 3172 M CA 1.559 56.608 55.300 -0.418 0.000 1.097 3172 M CB 0.239 32.833 32.600 -0.011 0.000 1.382 3172 M HN 0.471 nan 8.290 nan 0.000 0.413 3173 L N -0.756 120.357 121.223 -0.185 0.000 2.728 3173 L HA 0.142 4.482 4.340 -0.000 0.000 0.238 3173 L C 0.093 176.901 176.870 -0.103 0.000 1.143 3173 L CA -0.295 54.484 54.840 -0.101 0.000 0.937 3173 L CB -0.240 41.779 42.059 -0.066 0.000 1.225 3173 L HN 0.263 nan 8.230 nan 0.000 0.507 3174 D N 1.456 121.767 120.400 -0.149 0.000 2.735 3174 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 3174 D C 1.143 177.397 176.300 -0.076 0.000 1.175 3174 D CA 0.545 54.479 54.000 -0.109 0.000 0.683 3174 D CB -0.182 40.574 40.800 -0.074 0.000 1.008 3174 D HN 0.262 nan 8.370 nan 0.000 0.416 3175 R N -0.109 120.344 120.500 -0.078 0.000 2.161 3175 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 3175 R C 0.706 176.975 176.300 -0.051 0.000 1.055 3175 R CA 1.132 57.195 56.100 -0.062 0.000 0.996 3175 R CB 0.262 30.524 30.300 -0.063 0.000 0.901 3175 R HN 0.436 nan 8.270 nan 0.000 0.456 3176 R N 0.200 120.673 120.500 -0.044 0.000 2.668 3176 R HA 0.401 4.741 4.340 -0.000 0.000 0.272 3176 R C -1.223 175.067 176.300 -0.018 0.000 1.019 3176 R CA -1.036 55.048 56.100 -0.027 0.000 0.894 3176 R CB 1.116 31.410 30.300 -0.010 0.000 1.228 3176 R HN -0.029 nan 8.270 nan 0.000 0.460 3177 R N 1.617 122.111 120.500 -0.010 0.000 2.747 3177 R HA 0.439 4.778 4.340 -0.000 0.000 0.272 3177 R C -1.337 174.966 176.300 0.004 0.000 1.032 3177 R CA -1.122 54.977 56.100 -0.002 0.000 0.896 3177 R CB 1.133 31.429 30.300 -0.007 0.000 1.253 3177 R HN 0.497 nan 8.270 nan 0.000 0.461 3178 L N 1.789 123.017 121.223 0.009 0.000 2.361 3178 L HA 0.282 4.622 4.340 -0.000 0.000 0.278 3178 L C -0.607 176.264 176.870 0.003 0.000 1.113 3178 L CA 0.423 55.268 54.840 0.009 0.000 0.849 3178 L CB 0.735 42.802 42.059 0.012 0.000 1.155 3178 L HN 0.691 nan 8.230 nan 0.000 0.452 3179 E N 4.823 125.022 120.200 -0.001 0.000 2.244 3179 E HA 0.202 4.552 4.350 -0.000 0.000 0.260 3179 E C -0.615 175.983 176.600 -0.004 0.000 0.884 3179 E CA -0.615 55.782 56.400 -0.004 0.000 0.777 3179 E CB 1.077 30.772 29.700 -0.008 0.000 1.197 3179 E HN 0.557 nan 8.360 nan 0.000 0.416 3180 N N 2.227 120.925 118.700 -0.002 0.000 2.735 3180 N HA -0.224 4.516 4.740 -0.000 0.000 0.248 3180 N C 0.642 176.151 175.510 -0.001 0.000 1.083 3180 N CA 1.303 54.352 53.050 -0.002 0.000 0.703 3180 N CB -1.315 37.170 38.487 -0.004 0.000 1.005 3180 N HN 1.035 nan 8.380 nan 0.000 0.550 3181 G N -2.109 106.692 108.800 0.001 0.000 2.162 3181 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 3181 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 3181 G C 0.111 175.015 174.900 0.005 0.000 0.976 3181 G CA 0.983 46.085 45.100 0.004 0.000 0.655 3181 G HN 0.826 nan 8.290 nan 0.000 0.533 3182 T N 0.153 114.709 114.554 0.003 0.000 2.906 3182 T HA 0.617 4.967 4.350 -0.000 0.000 0.295 3182 T C -0.105 174.597 174.700 0.003 0.000 1.061 3182 T CA -0.744 61.359 62.100 0.004 0.000 1.000 3182 T CB 0.861 69.727 68.868 -0.004 0.000 1.103 3182 T HN 0.235 nan 8.240 nan 0.000 0.486 3183 I N 4.877 125.452 120.570 0.008 0.000 2.396 3183 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 3183 I C -0.068 176.033 176.117 -0.026 0.000 1.056 3183 I CA -0.428 60.876 61.300 0.006 0.000 1.365 3183 I CB 0.558 38.583 38.000 0.043 0.000 1.407 3183 I HN 0.498 nan 8.210 nan 0.000 0.509 3184 I N 7.480 128.034 120.570 -0.026 0.000 2.378 3184 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 3184 I C 0.047 176.137 176.117 -0.046 0.000 0.992 3184 I CA -0.626 60.650 61.300 -0.040 0.000 1.154 3184 I CB 1.679 39.660 38.000 -0.030 0.000 1.315 3184 I HN 0.526 nan 8.210 nan 0.000 0.448 3185 M N 6.979 126.540 119.600 -0.065 0.000 2.114 3185 M HA 0.273 4.753 4.480 -0.000 0.000 0.332 3185 M C -0.554 175.708 176.300 -0.064 0.000 1.014 3185 M CA -0.353 54.908 55.300 -0.066 0.000 0.956 3185 M CB 0.748 33.296 32.600 -0.087 0.000 1.551 3185 M HN 0.528 nan 8.290 nan 0.000 0.427 3186 D N 2.957 123.324 120.400 -0.055 0.000 2.479 3186 D HA 0.238 4.877 4.640 -0.000 0.000 0.218 3186 D C -0.764 175.505 176.300 -0.053 0.000 1.177 3186 D CA -0.119 53.850 54.000 -0.051 0.000 0.830 3186 D CB 0.285 41.060 40.800 -0.041 0.000 1.014 3186 D HN 0.426 nan 8.370 nan 0.000 0.503 3187 K N 0.447 120.811 120.400 -0.060 0.000 2.443 3187 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 3187 K C -0.774 175.779 176.600 -0.079 0.000 0.972 3187 K CA -0.966 55.284 56.287 -0.063 0.000 0.833 3187 K CB 1.858 34.325 32.500 -0.056 0.000 1.317 3187 K HN -0.049 nan 8.250 nan 0.000 0.441 3188 D N -0.120 120.227 120.400 -0.088 0.000 2.414 3188 D HA -0.103 4.537 4.640 -0.000 0.000 0.259 3188 D C 0.863 177.097 176.300 -0.110 0.000 1.269 3188 D CA -0.086 53.844 54.000 -0.118 0.000 1.028 3188 D CB 0.364 41.079 40.800 -0.141 0.000 1.093 3188 D HN 0.611 nan 8.370 nan 0.000 0.545 3189 Q N -1.044 118.672 119.800 -0.140 0.000 2.436 3189 Q HA -0.052 4.288 4.340 -0.000 0.000 0.209 3189 Q C 1.008 176.987 176.000 -0.036 0.000 0.965 3189 Q CA 1.013 56.753 55.803 -0.105 0.000 0.910 3189 Q CB -0.293 28.357 28.738 -0.145 0.000 0.980 3189 Q HN 0.360 nan 8.270 nan 0.000 0.491 3190 V N -3.645 116.251 119.914 -0.031 0.000 3.177 3190 V HA 0.696 4.816 4.120 -0.000 0.000 0.342 3190 V C 0.802 176.884 176.094 -0.019 0.000 1.379 3190 V CA -0.157 62.144 62.300 0.002 0.000 1.191 3190 V CB -0.277 31.567 31.823 0.035 0.000 1.167 3190 V HN 0.331 nan 8.190 nan 0.000 0.471 3191 A N 0.169 122.966 122.820 -0.038 0.000 2.887 3191 A HA -0.199 4.121 4.320 -0.000 0.000 0.257 3191 A C 0.157 177.718 177.584 -0.037 0.000 1.372 3191 A CA 1.289 53.302 52.037 -0.040 0.000 0.879 3191 A CB -2.590 16.390 19.000 -0.034 0.000 1.082 3191 A HN 0.723 nan 8.150 nan 0.000 0.703 3192 I N 0.689 121.234 120.570 -0.041 0.000 2.352 3192 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 3192 I C -2.047 174.043 176.117 -0.046 0.000 1.036 3192 I CA -2.197 59.080 61.300 -0.039 0.000 1.336 3192 I CB 0.958 38.935 38.000 -0.039 0.000 1.407 3192 I HN 0.015 nan 8.210 nan 0.000 0.497 3193 P HA 0.078 nan 4.420 nan 0.000 0.265 3193 P C -0.565 176.709 177.300 -0.044 0.000 1.193 3193 P CA 0.126 63.202 63.100 -0.040 0.000 0.765 3193 P CB 0.429 32.110 31.700 -0.032 0.000 0.823 3194 L N 3.108 124.301 121.223 -0.049 0.000 2.399 3194 L HA 0.163 4.503 4.340 -0.000 0.000 0.266 3194 L C 1.451 178.295 176.870 -0.043 0.000 1.114 3194 L CA -0.388 54.421 54.840 -0.052 0.000 0.804 3194 L CB 0.489 42.513 42.059 -0.059 0.000 1.146 3194 L HN 0.339 nan 8.230 nan 0.000 0.451 3195 D N 0.593 120.968 120.400 -0.042 0.000 2.117 3195 D HA -0.059 4.580 4.640 -0.000 0.000 0.197 3195 D C 0.724 177.002 176.300 -0.035 0.000 0.987 3195 D CA 1.543 55.521 54.000 -0.036 0.000 0.829 3195 D CB 0.211 40.989 40.800 -0.036 0.000 0.961 3195 D HN 0.320 nan 8.370 nan 0.000 0.460 3196 R N 0.778 121.254 120.500 -0.040 0.000 2.532 3196 R HA 0.177 4.517 4.340 -0.000 0.000 0.297 3196 R C -0.374 175.900 176.300 -0.044 0.000 0.984 3196 R CA -0.634 55.443 56.100 -0.039 0.000 0.884 3196 R CB 2.016 32.294 30.300 -0.037 0.000 1.182 3196 R HN -0.006 nan 8.270 nan 0.000 0.442 3197 K N 1.586 121.961 120.400 -0.041 0.000 2.319 3197 K HA 0.206 4.526 4.320 -0.000 0.000 0.265 3197 K C -0.639 175.930 176.600 -0.051 0.000 1.000 3197 K CA -0.418 55.841 56.287 -0.046 0.000 0.943 3197 K CB 0.960 33.436 32.500 -0.040 0.000 0.950 3197 K HN 0.100 nan 8.250 nan 0.000 0.485 3198 V N 2.505 122.381 119.914 -0.063 0.000 2.384 3198 V HA 0.050 4.169 4.120 -0.000 0.000 0.287 3198 V C -0.424 175.622 176.094 -0.081 0.000 1.020 3198 V CA -0.849 61.407 62.300 -0.074 0.000 0.850 3198 V CB 1.279 33.047 31.823 -0.091 0.000 0.987 3198 V HN 0.831 nan 8.190 nan 0.000 0.436 3199 D N 4.453 124.812 120.400 -0.069 0.000 2.338 3199 D HA 0.210 4.850 4.640 -0.000 0.000 0.255 3199 D C 0.514 176.757 176.300 -0.095 0.000 1.237 3199 D CA 0.081 54.042 54.000 -0.066 0.000 0.883 3199 D CB 1.291 42.065 40.800 -0.043 0.000 1.087 3199 D HN 0.486 nan 8.370 nan 0.000 0.485 3200 L N 3.232 124.377 121.223 -0.129 0.000 2.685 3200 L HA 0.293 4.633 4.340 -0.000 0.000 0.233 3200 L C 1.274 178.100 176.870 -0.073 0.000 1.173 3200 L CA -0.160 54.547 54.840 -0.223 0.000 0.961 3200 L CB -0.418 41.348 42.059 -0.488 0.000 1.217 3200 L HN 0.594 nan 8.230 nan 0.000 0.478 3201 G N 0.828 109.611 108.800 -0.028 0.000 2.795 3201 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.664 3201 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.664 3201 G C -0.535 174.381 174.900 0.028 0.000 1.381 3201 G CA -0.856 44.250 45.100 0.011 0.000 0.853 3201 G HN 0.174 nan 8.290 nan 0.000 0.545 3202 K N 1.759 122.174 120.400 0.025 0.000 2.368 3202 K HA 0.327 4.647 4.320 -0.000 0.000 0.282 3202 K C -1.634 174.988 176.600 0.036 0.000 1.035 3202 K CA -0.783 55.519 56.287 0.024 0.000 0.973 3202 K CB 0.815 33.324 32.500 0.015 0.000 0.957 3202 K HN 0.450 nan 8.250 nan 0.000 0.474 3203 P HA 0.001 nan 4.420 nan 0.000 0.272 3203 P C -0.329 176.983 177.300 0.019 0.000 1.230 3203 P CA -0.028 63.093 63.100 0.035 0.000 0.788 3203 P CB 0.563 32.283 31.700 0.034 0.000 0.949 3204 M N 0.916 120.522 119.600 0.010 0.000 2.248 3204 M HA 0.072 4.552 4.480 -0.000 0.000 0.337 3204 M C 1.249 177.551 176.300 0.003 0.000 1.121 3204 M CA 0.116 55.417 55.300 0.001 0.000 1.155 3204 M CB 0.081 32.675 32.600 -0.009 0.000 1.514 3204 M HN 0.404 nan 8.290 nan 0.000 0.452 3205 S N 1.241 116.941 115.700 0.001 0.000 2.589 3205 S HA 0.101 4.571 4.470 -0.000 0.000 0.265 3205 S C 0.930 175.531 174.600 0.001 0.000 1.342 3205 S CA -0.560 57.641 58.200 0.001 0.000 1.005 3205 S CB 0.893 64.093 63.200 -0.000 0.000 0.909 3205 S HN 0.700 nan 8.310 nan 0.000 0.555 3206 S N 1.349 117.051 115.700 0.004 0.000 2.400 3206 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 3206 S C 1.647 176.250 174.600 0.004 0.000 1.025 3206 S CA 1.641 59.846 58.200 0.007 0.000 0.993 3206 S CB -0.560 62.645 63.200 0.008 0.000 0.808 3206 S HN 0.809 nan 8.310 nan 0.000 0.478 3207 E N 1.348 121.548 120.200 0.000 0.000 2.047 3207 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 3207 E C 2.040 178.635 176.600 -0.009 0.000 0.987 3207 E CA 0.964 57.362 56.400 -0.003 0.000 0.799 3207 E CB -0.230 29.469 29.700 -0.003 0.000 0.752 3207 E HN 0.605 nan 8.360 nan 0.000 0.449 3208 E N 0.149 120.343 120.200 -0.010 0.000 2.072 3208 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 3208 E C 1.968 178.554 176.600 -0.023 0.000 0.985 3208 E CA 0.878 57.269 56.400 -0.016 0.000 0.801 3208 E CB -0.083 29.609 29.700 -0.013 0.000 0.750 3208 E HN 0.230 nan 8.360 nan 0.000 0.452 3209 A N 1.313 124.122 122.820 -0.018 0.000 1.908 3209 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 3209 A C 2.394 179.957 177.584 -0.034 0.000 1.181 3209 A CA 1.889 53.911 52.037 -0.024 0.000 0.627 3209 A CB -0.793 18.202 19.000 -0.009 0.000 0.818 3209 A HN 0.406 nan 8.150 nan 0.000 0.445 3210 A N -0.575 122.231 122.820 -0.023 0.000 1.972 3210 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 3210 A C 2.093 179.648 177.584 -0.048 0.000 1.169 3210 A CA 1.805 53.825 52.037 -0.028 0.000 0.635 3210 A CB -0.341 18.654 19.000 -0.009 0.000 0.810 3210 A HN 0.565 nan 8.150 nan 0.000 0.446 3211 K N -1.007 119.367 120.400 -0.044 0.000 2.186 3211 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 3211 K C 1.896 178.452 176.600 -0.074 0.000 1.052 3211 K CA 0.761 57.017 56.287 -0.052 0.000 0.965 3211 K CB 0.010 32.488 32.500 -0.036 0.000 0.746 3211 K HN 0.332 nan 8.250 nan 0.000 0.457 3212 R N 0.185 120.641 120.500 -0.073 0.000 2.312 3212 R HA 0.055 4.395 4.340 -0.000 0.000 0.205 3212 R C 0.693 176.915 176.300 -0.131 0.000 0.904 3212 R CA 0.127 56.178 56.100 -0.082 0.000 1.052 3212 R CB 0.484 30.754 30.300 -0.050 0.000 1.014 3212 R HN -0.015 nan 8.270 nan 0.000 0.503 3213 T N 0.514 114.978 114.554 -0.150 0.000 2.913 3213 T HA 0.031 4.381 4.350 -0.000 0.000 0.297 3213 T C 1.334 175.833 174.700 -0.334 0.000 1.029 3213 T CA 0.033 62.015 62.100 -0.196 0.000 1.104 3213 T CB 1.279 70.058 68.868 -0.149 0.000 0.964 3213 T HN 0.288 nan 8.240 nan 0.000 0.532 3214 T N 2.727 117.036 114.554 -0.409 0.000 3.086 3214 T HA 0.326 4.676 4.350 -0.000 0.000 0.250 3214 T C 0.721 175.105 174.700 -0.526 0.000 1.074 3214 T CA -0.286 61.453 62.100 -0.601 0.000 0.988 3214 T CB -0.239 68.172 68.868 -0.762 0.000 0.988 3214 T HN 0.544 nan 8.240 nan 0.000 0.530 3215 I N 1.574 121.935 120.570 -0.348 0.000 2.385 3215 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 3215 I C -0.840 175.127 176.117 -0.250 0.000 0.988 3215 I CA -1.552 59.606 61.300 -0.236 0.000 1.265 3215 I CB 1.233 39.161 38.000 -0.120 0.000 1.388 3215 I HN 0.129 nan 8.210 nan 0.000 0.480 3216 Y N 6.638 126.904 120.300 -0.055 0.000 2.299 3216 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 3216 Y C 0.174 176.072 175.900 -0.003 0.000 1.164 3216 Y CA -0.229 57.875 58.100 0.007 0.000 1.234 3216 Y CB 0.893 39.415 38.460 0.103 0.000 1.219 3216 Y HN 0.408 nan 8.280 nan 0.000 0.497 3217 R N 0.740 121.347 120.500 0.179 0.000 2.668 3217 R HA 0.250 4.590 4.340 -0.000 0.000 0.272 3217 R C 0.066 176.434 176.300 0.113 0.000 1.019 3217 R CA -0.686 55.478 56.100 0.106 0.000 0.894 3217 R CB 2.114 32.443 30.300 0.049 0.000 1.228 3217 R HN 0.602 nan 8.270 nan 0.000 0.460 3218 V N 1.489 121.458 119.914 0.091 0.000 2.720 3218 V HA -0.190 3.929 4.120 -0.000 0.000 0.256 3218 V C 0.732 176.866 176.094 0.065 0.000 1.082 3218 V CA 2.609 64.955 62.300 0.078 0.000 1.101 3218 V CB -0.255 31.605 31.823 0.062 0.000 0.693 3218 V HN 0.831 nan 8.190 nan 0.000 0.479 3219 D N -1.917 118.522 120.400 0.065 0.000 2.368 3219 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 3219 D C 0.956 177.287 176.300 0.052 0.000 1.112 3219 D CA 0.162 54.195 54.000 0.056 0.000 0.834 3219 D CB 0.097 40.932 40.800 0.060 0.000 0.953 3219 D HN 0.504 nan 8.370 nan 0.000 0.505 3220 N N -0.542 118.192 118.700 0.056 0.000 3.192 3220 N HA 0.132 4.872 4.740 -0.000 0.000 0.177 3220 N C -1.204 174.338 175.510 0.054 0.000 1.460 3220 N CA 0.222 53.298 53.050 0.043 0.000 1.146 3220 N CB 0.776 39.281 38.487 0.030 0.000 1.095 3220 N HN -0.128 nan 8.380 nan 0.000 0.559 3221 V N 1.872 121.831 119.914 0.076 0.000 2.326 3221 V HA 0.776 4.896 4.120 -0.000 0.000 0.281 3221 V C -0.350 175.895 176.094 0.252 0.000 1.015 3221 V CA -1.023 61.354 62.300 0.129 0.000 0.823 3221 V CB 0.461 32.342 31.823 0.097 0.000 1.009 3221 V HN 0.560 nan 8.190 nan 0.000 0.436 3222 A N 3.747 126.680 122.820 0.187 0.000 2.440 3222 A HA 0.437 4.757 4.320 -0.000 0.000 0.251 3222 A C 0.702 178.374 177.584 0.146 0.000 1.089 3222 A CA -0.156 51.984 52.037 0.172 0.000 0.779 3222 A CB 0.064 19.113 19.000 0.081 0.000 1.022 3222 A HN 0.806 nan 8.150 nan 0.000 0.492 3223 F N 2.517 122.383 119.950 -0.140 0.000 2.134 3223 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 3223 F C 2.203 177.792 175.800 -0.353 0.000 1.097 3223 F CA 2.191 59.824 58.000 -0.611 0.000 1.264 3223 F CB -0.166 38.551 39.000 -0.472 0.000 1.001 3223 F HN 0.751 nan 8.300 nan 0.000 0.479 3224 R N 0.187 120.526 120.500 -0.269 0.000 2.185 3224 R HA -0.197 4.143 4.340 -0.000 0.000 0.247 3224 R C 1.262 177.410 176.300 -0.253 0.000 1.159 3224 R CA 1.981 57.908 56.100 -0.288 0.000 0.988 3224 R CB -0.539 29.702 30.300 -0.098 0.000 0.871 3224 R HN 0.299 nan 8.270 nan 0.000 0.458 3225 D N -0.115 120.183 120.400 -0.171 0.000 2.348 3225 D HA -0.035 4.605 4.640 -0.000 0.000 0.211 3225 D C -0.237 175.998 176.300 -0.108 0.000 0.998 3225 D CA 0.565 54.505 54.000 -0.099 0.000 0.873 3225 D CB 0.025 40.814 40.800 -0.019 0.000 0.925 3225 D HN 0.081 nan 8.370 nan 0.000 0.524 3226 D N 0.285 120.572 120.400 -0.190 0.000 2.522 3226 D HA 0.282 4.922 4.640 -0.000 0.000 0.218 3226 D C 1.064 177.222 176.300 -0.236 0.000 1.149 3226 D CA -0.262 53.656 54.000 -0.138 0.000 0.981 3226 D CB 0.800 41.581 40.800 -0.031 0.000 1.041 3226 D HN -0.073 nan 8.370 nan 0.000 0.518 3227 A N 3.242 125.964 122.820 -0.164 0.000 1.940 3227 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 3227 A C 1.919 179.418 177.584 -0.141 0.000 1.176 3227 A CA 1.197 53.133 52.037 -0.169 0.000 0.631 3227 A CB -0.178 18.761 19.000 -0.101 0.000 0.814 3227 A HN 0.546 nan 8.150 nan 0.000 0.446 3228 E N -0.440 119.710 120.200 -0.084 0.000 2.110 3228 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 3228 E C 1.946 178.529 176.600 -0.029 0.000 0.988 3228 E CA 1.361 57.737 56.400 -0.040 0.000 0.804 3228 E CB -0.200 29.488 29.700 -0.021 0.000 0.745 3228 E HN 0.465 nan 8.360 nan 0.000 0.458 3229 V N 0.644 120.516 119.914 -0.070 0.000 2.453 3229 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 3229 V C 2.303 178.411 176.094 0.024 0.000 1.048 3229 V CA 1.005 63.301 62.300 -0.006 0.000 1.049 3229 V CB -0.211 31.673 31.823 0.102 0.000 0.672 3229 V HN 0.112 nan 8.190 nan 0.000 0.457 3230 V N 0.271 120.014 119.914 -0.285 0.000 2.407 3230 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 3230 V C 2.465 178.315 176.094 -0.407 0.000 1.055 3230 V CA 2.323 64.365 62.300 -0.429 0.000 1.049 3230 V CB -0.542 30.904 31.823 -0.629 0.000 0.662 3230 V HN 0.675 nan 8.190 nan 0.000 0.455 3231 E N -1.003 119.067 120.200 -0.216 0.000 2.106 3231 E HA -0.288 4.062 4.350 -0.000 0.000 0.192 3231 E C 2.044 178.665 176.600 0.035 0.000 0.984 3231 E CA 1.608 57.956 56.400 -0.086 0.000 0.806 3231 E CB -0.227 29.463 29.700 -0.016 0.000 0.750 3231 E HN 0.709 nan 8.360 nan 0.000 0.458 3232 W N 0.831 122.078 121.300 -0.087 0.000 2.335 3232 W HA -0.259 4.401 4.660 -0.000 0.000 0.311 3232 W C 1.948 178.477 176.519 0.017 0.000 1.213 3232 W CA 1.845 59.164 57.345 -0.043 0.000 1.274 3232 W CB -0.428 28.975 29.460 -0.096 0.000 1.148 3232 W HN -0.088 nan 8.180 nan 0.000 0.498 3233 V N 0.297 120.342 119.914 0.219 0.000 2.332 3233 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 3233 V C 2.215 178.348 176.094 0.066 0.000 1.055 3233 V CA 2.477 64.834 62.300 0.094 0.000 1.038 3233 V CB -1.344 30.642 31.823 0.271 0.000 0.651 3233 V HN 0.327 nan 8.190 nan 0.000 0.450 3234 H N -0.407 118.665 119.070 0.003 0.000 2.353 3234 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 3234 H C 2.653 177.980 175.328 -0.002 0.000 1.090 3234 H CA 1.368 57.436 56.048 0.033 0.000 1.327 3234 H CB 0.080 29.850 29.762 0.014 0.000 1.383 3234 H HN 0.336 nan 8.280 nan 0.000 0.508 3235 R N 0.211 120.719 120.500 0.014 0.000 2.075 3235 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 3235 R C 2.198 178.361 176.300 -0.227 0.000 1.126 3235 R CA 0.891 56.924 56.100 -0.112 0.000 0.963 3235 R CB 0.031 30.245 30.300 -0.143 0.000 0.858 3235 R HN 0.259 nan 8.270 nan 0.000 0.435 3236 I N 0.387 120.728 120.570 -0.381 0.000 2.226 3236 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 3236 I C 2.245 178.236 176.117 -0.210 0.000 1.100 3236 I CA 1.273 62.330 61.300 -0.406 0.000 1.374 3236 I CB -0.925 36.650 38.000 -0.709 0.000 1.057 3236 I HN 0.073 nan 8.210 nan 0.000 0.413 3237 F N 2.491 122.308 119.950 -0.222 0.000 2.069 3237 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 3237 F C 2.208 177.903 175.800 -0.175 0.000 1.113 3237 F CA 1.884 59.797 58.000 -0.146 0.000 1.214 3237 F CB -0.419 38.537 39.000 -0.074 0.000 0.978 3237 F HN 0.072 nan 8.300 nan 0.000 0.474 3238 D N 0.124 120.323 120.400 -0.335 0.000 2.104 3238 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 3238 D C 2.294 178.268 176.300 -0.544 0.000 0.994 3238 D CA 1.721 55.452 54.000 -0.449 0.000 0.830 3238 D CB -0.557 40.119 40.800 -0.206 0.000 0.959 3238 D HN 0.486 nan 8.370 nan 0.000 0.452 3239 Q N -0.027 119.456 119.800 -0.528 0.000 2.079 3239 Q HA -0.049 4.291 4.340 -0.000 0.000 0.200 3239 Q C 2.342 177.826 176.000 -0.859 0.000 0.974 3239 Q CA 0.910 56.195 55.803 -0.864 0.000 0.840 3239 Q CB 0.044 28.428 28.738 -0.590 0.000 0.898 3239 Q HN 0.226 nan 8.270 nan 0.000 0.430 3240 R N -0.280 119.939 120.500 -0.468 0.000 2.081 3240 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 3240 R C 2.334 178.458 176.300 -0.293 0.000 1.131 3240 R CA 1.720 57.653 56.100 -0.277 0.000 0.960 3240 R CB -0.378 29.817 30.300 -0.174 0.000 0.856 3240 R HN 0.242 nan 8.270 nan 0.000 0.436 3241 T N 1.063 115.348 114.554 -0.450 0.000 2.737 3241 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 3241 T C 1.669 176.222 174.700 -0.244 0.000 1.038 3241 T CA 1.244 63.110 62.100 -0.390 0.000 1.144 3241 T CB -0.040 68.442 68.868 -0.644 0.000 0.866 3241 T HN 0.267 nan 8.240 nan 0.000 0.434 3242 K N 0.375 120.573 120.400 -0.337 0.000 2.026 3242 K HA -0.035 4.285 4.320 -0.000 0.000 0.208 3242 K C 1.934 178.600 176.600 0.111 0.000 1.048 3242 K CA 1.273 57.463 56.287 -0.162 0.000 0.929 3242 K CB -0.254 32.067 32.500 -0.299 0.000 0.713 3242 K HN 0.256 nan 8.250 nan 0.000 0.439 3243 F N 0.316 120.258 119.950 -0.014 0.000 2.456 3243 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 3243 F C 2.334 178.133 175.800 -0.003 0.000 1.104 3243 F CA 0.596 58.590 58.000 -0.009 0.000 1.435 3243 F CB -1.256 37.724 39.000 -0.033 0.000 1.078 3243 F HN 0.079 nan 8.300 nan 0.000 0.546 3244 G N -0.680 108.214 108.800 0.156 0.000 2.421 3244 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 3244 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 3244 G C 1.656 176.633 174.900 0.127 0.000 1.143 3244 G CA 0.398 45.559 45.100 0.102 0.000 0.784 3244 G HN 0.309 nan 8.290 nan 0.000 0.541 3245 F N 0.638 120.591 119.950 0.005 0.000 2.039 3245 F HA 0.234 4.760 4.527 -0.000 0.000 0.294 3245 F C 1.029 176.843 175.800 0.023 0.000 1.130 3245 F CA 1.020 59.022 58.000 0.004 0.000 1.189 3245 F CB 0.190 39.182 39.000 -0.013 0.000 0.983 3245 F HN 0.082 nan 8.300 nan 0.000 0.471 3246 Q N 0.751 120.567 119.800 0.025 0.000 2.275 3246 Q HA 0.252 4.592 4.340 -0.000 0.000 0.258 3246 Q C -2.467 173.588 176.000 0.091 0.000 0.960 3246 Q CA -2.127 53.626 55.803 -0.083 0.000 0.801 3246 Q CB 2.253 30.881 28.738 -0.185 0.000 1.302 3246 Q HN -0.010 nan 8.270 nan 0.000 0.433 3247 P HA -0.038 nan 4.420 nan 0.000 0.241 3247 P C -1.173 175.990 177.300 -0.230 0.000 1.760 3247 P CA 0.460 63.489 63.100 -0.118 0.000 1.081 3247 P CB -0.247 31.369 31.700 -0.140 0.000 1.975 3248 K N 0.000 120.321 120.400 -0.132 0.000 2.780 3248 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3248 K CA 0.000 56.226 56.287 -0.102 0.000 0.838 3248 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 3248 K HN 0.000 nan 8.250 nan 0.000 0.543