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 1zl2_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 0.000 174.603 174.600 0.006 0.000 1.055 3004 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3004 S CB 0.000 63.180 63.200 -0.034 0.000 0.593 3005 D N 1.036 121.444 120.400 0.013 0.000 2.366 3005 D HA 0.173 4.813 4.640 -0.000 0.000 0.205 3005 D C 0.838 177.160 176.300 0.035 0.000 1.022 3005 D CA 1.141 55.154 54.000 0.022 0.000 0.868 3005 D CB 0.575 41.387 40.800 0.020 0.000 0.953 3005 D HN 0.552 nan 8.370 nan 0.000 0.514 3006 V N -2.087 117.848 119.914 0.035 0.000 2.864 3006 V HA 0.386 4.506 4.120 -0.000 0.000 0.314 3006 V C 0.875 177.008 176.094 0.064 0.000 1.073 3006 V CA -0.990 61.347 62.300 0.062 0.000 0.956 3006 V CB 1.812 33.665 31.823 0.050 0.000 1.023 3006 V HN -0.171 nan 8.190 nan 0.000 0.435 3007 F N 1.603 121.501 119.950 -0.086 0.000 2.186 3007 F HA 0.035 4.562 4.527 0.000 0.000 0.299 3007 F C 1.893 177.489 175.800 -0.341 0.000 1.090 3007 F CA 2.464 60.334 58.000 -0.217 0.000 1.307 3007 F CB -0.139 38.697 39.000 -0.273 0.000 1.019 3007 F HN 0.846 nan 8.300 nan 0.000 0.489 3008 H N -1.326 117.645 119.070 -0.164 0.000 2.422 3008 H HA 0.205 4.761 4.556 0.000 0.000 0.303 3008 H C 2.154 177.376 175.328 -0.177 0.000 1.033 3008 H CA 1.052 56.948 56.048 -0.252 0.000 1.335 3008 H CB -0.344 29.278 29.762 -0.233 0.000 1.458 3008 H HN 0.098 nan 8.280 nan 0.000 0.556 3009 L N -0.106 121.089 121.223 -0.046 0.000 2.201 3009 L HA 0.027 4.367 4.340 -0.000 0.000 0.212 3009 L C 1.245 178.210 176.870 0.158 0.000 1.105 3009 L CA 0.893 55.757 54.840 0.041 0.000 0.775 3009 L CB -0.582 41.470 42.059 -0.013 0.000 0.913 3009 L HN 0.581 nan 8.230 nan 0.000 0.440 3010 G N 1.067 109.874 108.800 0.011 0.000 2.246 3010 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 3010 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 3010 G C -0.141 174.809 174.900 0.083 0.000 1.055 3010 G CA 0.101 45.212 45.100 0.018 0.000 0.851 3010 G HN 0.255 nan 8.290 nan 0.000 0.500 3011 L N -0.141 121.109 121.223 0.045 0.000 2.341 3011 L HA 0.838 5.178 4.340 -0.000 0.000 0.267 3011 L C 0.832 177.714 176.870 0.020 0.000 1.009 3011 L CA -0.580 54.281 54.840 0.035 0.000 0.819 3011 L CB 2.336 44.418 42.059 0.038 0.000 1.323 3011 L HN 0.354 nan 8.230 nan 0.000 0.425 3012 T N -3.170 111.392 114.554 0.013 0.000 2.950 3012 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 3012 T C 0.596 175.301 174.700 0.008 0.000 1.035 3012 T CA -0.816 61.290 62.100 0.010 0.000 1.028 3012 T CB 2.142 71.013 68.868 0.004 0.000 1.109 3012 T HN 0.602 nan 8.240 nan 0.000 0.514 3013 K N 0.317 120.722 120.400 0.008 0.000 2.097 3013 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 3013 K C 2.028 178.629 176.600 0.001 0.000 1.049 3013 K CA 1.465 57.755 56.287 0.006 0.000 0.933 3013 K CB -0.288 32.216 32.500 0.007 0.000 0.717 3013 K HN 0.638 nan 8.250 nan 0.000 0.442 3014 N N 0.852 119.552 118.700 -0.001 0.000 2.309 3014 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 3014 N C 0.924 176.429 175.510 -0.008 0.000 1.018 3014 N CA 1.339 54.386 53.050 -0.005 0.000 0.876 3014 N CB 0.044 38.528 38.487 -0.006 0.000 0.972 3014 N HN 0.183 nan 8.380 nan 0.000 0.434 3015 D N -0.306 120.089 120.400 -0.008 0.000 2.178 3015 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 3015 D C 1.470 177.763 176.300 -0.011 0.000 0.980 3015 D CA 0.666 54.658 54.000 -0.014 0.000 0.842 3015 D CB -0.060 40.733 40.800 -0.011 0.000 0.948 3015 D HN 0.274 nan 8.370 nan 0.000 0.472 3016 L N 0.437 121.656 121.223 -0.006 0.000 2.313 3016 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 3016 L C 0.707 177.572 176.870 -0.009 0.000 1.119 3016 L CA 0.574 55.410 54.840 -0.006 0.000 0.809 3016 L CB -0.377 41.677 42.059 -0.008 0.000 0.933 3016 L HN 0.006 nan 8.230 nan 0.000 0.449 3017 Q N -0.242 119.553 119.800 -0.009 0.000 2.451 3017 Q HA -0.279 4.061 4.340 -0.000 0.000 0.305 3017 Q C 1.146 177.140 176.000 -0.010 0.000 1.345 3017 Q CA 0.598 56.396 55.803 -0.009 0.000 0.854 3017 Q CB -2.372 26.361 28.738 -0.008 0.000 1.162 3017 Q HN 0.654 nan 8.270 nan 0.000 0.440 3018 G N -1.593 107.201 108.800 -0.011 0.000 2.184 3018 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 3018 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 3018 G C 0.382 175.269 174.900 -0.021 0.000 0.975 3018 G CA 0.447 45.539 45.100 -0.014 0.000 0.642 3018 G HN 1.250 nan 8.290 nan 0.000 0.536 3019 A N -0.465 122.340 122.820 -0.025 0.000 2.531 3019 A HA 0.556 4.876 4.320 -0.000 0.000 0.236 3019 A C 1.062 178.611 177.584 -0.059 0.000 1.062 3019 A CA 1.437 53.451 52.037 -0.038 0.000 0.760 3019 A CB 0.206 19.185 19.000 -0.035 0.000 0.995 3019 A HN 0.607 nan 8.150 nan 0.000 0.501 3020 Q N 0.489 120.242 119.800 -0.078 0.000 2.113 3020 Q HA 0.311 4.651 4.340 -0.000 0.000 0.225 3020 Q C -0.655 175.241 176.000 -0.173 0.000 0.786 3020 Q CA -0.032 55.708 55.803 -0.106 0.000 0.989 3020 Q CB 0.770 29.467 28.738 -0.068 0.000 1.174 3020 Q HN 0.712 nan 8.270 nan 0.000 0.470 3021 L N 0.687 121.811 121.223 -0.165 0.000 2.381 3021 L HA 0.846 5.186 4.340 -0.000 0.000 0.268 3021 L C -1.746 175.001 176.870 -0.205 0.000 0.997 3021 L CA -0.636 54.082 54.840 -0.203 0.000 0.818 3021 L CB 1.782 43.772 42.059 -0.115 0.000 1.310 3021 L HN -0.057 nan 8.230 nan 0.000 0.416 3022 A N 5.598 128.253 122.820 -0.275 0.000 2.393 3022 A HA 0.699 5.019 4.320 -0.000 0.000 0.306 3022 A C -1.105 176.453 177.584 -0.043 0.000 1.050 3022 A CA -0.517 51.427 52.037 -0.156 0.000 0.724 3022 A CB 1.169 20.050 19.000 -0.198 0.000 1.248 3022 A HN 0.655 nan 8.150 nan 0.000 0.424 3023 I N 2.755 123.331 120.570 0.010 0.000 2.315 3023 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 3023 I C -0.280 175.881 176.117 0.074 0.000 1.006 3023 I CA -0.703 60.619 61.300 0.037 0.000 1.265 3023 I CB 1.745 39.755 38.000 0.017 0.000 1.387 3023 I HN 0.470 nan 8.210 nan 0.000 0.475 3024 V N 5.859 125.832 119.914 0.099 0.000 2.289 3024 V HA 0.501 4.621 4.120 -0.000 0.000 0.272 3024 V C -2.489 173.651 176.094 0.077 0.000 1.026 3024 V CA -1.818 60.550 62.300 0.113 0.000 0.807 3024 V CB 0.428 32.352 31.823 0.169 0.000 1.044 3024 V HN 0.472 nan 8.190 nan 0.000 0.443 3025 P HA 0.334 nan 4.420 nan 0.000 0.276 3025 P C 0.875 178.197 177.300 0.036 0.000 1.261 3025 P CA 0.191 63.310 63.100 0.033 0.000 0.800 3025 P CB 1.943 33.651 31.700 0.013 0.000 1.066 3026 G N -0.548 108.262 108.800 0.018 0.000 2.459 3026 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 3026 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 3026 G C 0.307 175.201 174.900 -0.011 0.000 1.155 3026 G CA 0.378 45.483 45.100 0.008 0.000 0.811 3026 G HN 0.504 nan 8.290 nan 0.000 0.534 3027 D N 0.386 120.777 120.400 -0.016 0.000 2.295 3027 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 3027 D C -1.419 174.868 176.300 -0.022 0.000 1.154 3027 D CA -2.386 51.596 54.000 -0.029 0.000 0.857 3027 D CB 2.004 42.784 40.800 -0.034 0.000 1.117 3027 D HN -0.071 nan 8.370 nan 0.000 0.468 3028 P HA -0.125 nan 4.420 nan 0.000 0.217 3028 P C 0.669 177.963 177.300 -0.010 0.000 1.148 3028 P CA 1.097 64.196 63.100 -0.001 0.000 0.828 3028 P CB 0.280 31.972 31.700 -0.012 0.000 0.783 3029 E N -1.034 119.149 120.200 -0.029 0.000 2.347 3029 E HA -0.115 4.235 4.350 -0.000 0.000 0.196 3029 E C 2.050 178.606 176.600 -0.073 0.000 1.008 3029 E CA 0.297 56.671 56.400 -0.044 0.000 0.852 3029 E CB -0.203 29.473 29.700 -0.039 0.000 0.783 3029 E HN 0.202 nan 8.360 nan 0.000 0.505 3030 R N 0.673 121.133 120.500 -0.066 0.000 2.276 3030 R HA -0.006 4.334 4.340 -0.000 0.000 0.196 3030 R C 1.952 178.181 176.300 -0.119 0.000 0.961 3030 R CA 0.122 56.173 56.100 -0.080 0.000 1.024 3030 R CB 0.280 30.550 30.300 -0.050 0.000 0.940 3030 R HN 0.011 nan 8.270 nan 0.000 0.480 3031 V N 1.334 121.176 119.914 -0.119 0.000 2.233 3031 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 3031 V C 2.463 178.311 176.094 -0.410 0.000 1.050 3031 V CA 2.083 64.287 62.300 -0.161 0.000 1.010 3031 V CB -0.502 31.294 31.823 -0.045 0.000 0.637 3031 V HN 0.386 nan 8.190 nan 0.000 0.444 3032 E N 0.631 120.436 120.200 -0.658 0.000 2.110 3032 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 3032 E C 2.301 178.545 176.600 -0.594 0.000 0.988 3032 E CA 1.683 57.428 56.400 -1.092 0.000 0.804 3032 E CB -0.166 28.915 29.700 -1.032 0.000 0.745 3032 E HN 0.637 nan 8.360 nan 0.000 0.458 3033 K N 0.382 120.574 120.400 -0.347 0.000 2.097 3033 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 3033 K C 2.287 178.780 176.600 -0.178 0.000 1.049 3033 K CA 1.344 57.502 56.287 -0.215 0.000 0.933 3033 K CB -0.122 32.294 32.500 -0.141 0.000 0.717 3033 K HN 0.148 nan 8.250 nan 0.000 0.442 3034 I N 0.740 121.205 120.570 -0.176 0.000 2.333 3034 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 3034 I C 2.511 178.559 176.117 -0.116 0.000 1.106 3034 I CA 0.880 62.111 61.300 -0.116 0.000 1.411 3034 I CB -0.321 37.630 38.000 -0.082 0.000 1.082 3034 I HN 0.215 nan 8.210 nan 0.000 0.420 3035 A N 0.930 123.646 122.820 -0.174 0.000 1.933 3035 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 3035 A C 2.466 179.996 177.584 -0.090 0.000 1.175 3035 A CA 1.795 53.769 52.037 -0.105 0.000 0.628 3035 A CB -0.762 18.163 19.000 -0.125 0.000 0.814 3035 A HN 0.430 nan 8.150 nan 0.000 0.444 3036 A N -0.568 122.148 122.820 -0.173 0.000 2.121 3036 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 3036 A C 1.905 179.453 177.584 -0.060 0.000 1.154 3036 A CA 1.111 53.082 52.037 -0.110 0.000 0.679 3036 A CB -0.495 18.415 19.000 -0.149 0.000 0.795 3036 A HN 0.490 nan 8.150 nan 0.000 0.458 3037 L N -1.422 119.764 121.223 -0.061 0.000 2.492 3037 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 3037 L C 1.089 177.944 176.870 -0.025 0.000 1.132 3037 L CA 0.115 54.931 54.840 -0.041 0.000 0.850 3037 L CB -0.314 41.718 42.059 -0.045 0.000 0.966 3037 L HN 0.429 nan 8.230 nan 0.000 0.454 3038 M N -1.562 118.029 119.600 -0.015 0.000 2.872 3038 M HA 0.294 4.774 4.480 -0.000 0.000 0.290 3038 M C -0.564 175.744 176.300 0.013 0.000 1.180 3038 M CA -0.850 54.449 55.300 -0.001 0.000 0.839 3038 M CB 1.119 33.723 32.600 0.006 0.000 1.667 3038 M HN -0.179 nan 8.290 nan 0.000 0.512 3039 D N 1.047 121.458 120.400 0.017 0.000 2.313 3039 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 3039 D C -0.424 175.901 176.300 0.042 0.000 1.094 3039 D CA 0.013 54.027 54.000 0.024 0.000 0.925 3039 D CB 0.666 41.475 40.800 0.015 0.000 1.188 3039 D HN 0.436 nan 8.370 nan 0.000 0.430 3040 K N -0.072 120.355 120.400 0.046 0.000 3.311 3040 K HA -0.142 4.178 4.320 -0.000 0.000 0.270 3040 K C -2.275 174.384 176.600 0.099 0.000 0.927 3040 K CA 0.097 56.419 56.287 0.058 0.000 0.706 3040 K CB -1.216 31.306 32.500 0.037 0.000 1.418 3040 K HN 0.372 nan 8.250 nan 0.000 0.459 3041 P HA 0.125 nan 4.420 nan 0.000 0.271 3041 P C -0.366 177.145 177.300 0.352 0.000 1.220 3041 P CA -0.041 63.239 63.100 0.300 0.000 0.768 3041 P CB 1.276 33.146 31.700 0.284 0.000 0.848 3042 V N 3.986 124.045 119.914 0.242 0.000 2.686 3042 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 3042 V C 0.344 175.984 176.094 -0.758 0.000 1.065 3042 V CA -0.917 61.261 62.300 -0.203 0.000 0.894 3042 V CB 2.230 33.975 31.823 -0.130 0.000 1.004 3042 V HN 0.499 nan 8.190 nan 0.000 0.424 3043 K N 3.410 122.859 120.400 -1.586 0.000 2.368 3043 K HA 0.422 4.742 4.320 -0.000 0.000 0.282 3043 K C 0.201 176.347 176.600 -0.757 0.000 1.035 3043 K CA -0.220 54.950 56.287 -1.862 0.000 0.973 3043 K CB 0.800 32.372 32.500 -1.546 0.000 0.957 3043 K HN 0.649 nan 8.250 nan 0.000 0.474 3044 L N 2.508 123.424 121.223 -0.512 0.000 2.347 3044 L HA 0.345 4.685 4.340 -0.000 0.000 0.196 3044 L C 0.547 177.317 176.870 -0.167 0.000 1.072 3044 L CA 0.181 54.880 54.840 -0.235 0.000 0.817 3044 L CB 0.252 42.246 42.059 -0.109 0.000 1.029 3044 L HN 0.779 nan 8.230 nan 0.000 0.478 3045 A N -1.171 121.565 122.820 -0.140 0.000 2.566 3045 A HA 0.618 4.938 4.320 -0.000 0.000 0.290 3045 A C -1.259 176.254 177.584 -0.119 0.000 1.071 3045 A CA -0.282 51.678 52.037 -0.128 0.000 0.658 3045 A CB 1.571 20.558 19.000 -0.022 0.000 1.285 3045 A HN -0.150 nan 8.150 nan 0.000 0.427 3046 S N 0.333 115.851 115.700 -0.304 0.000 2.706 3046 S HA 0.627 5.097 4.470 -0.000 0.000 0.270 3046 S C -1.865 172.480 174.600 -0.426 0.000 1.163 3046 S CA -0.457 57.622 58.200 -0.202 0.000 1.042 3046 S CB 0.298 63.437 63.200 -0.101 0.000 1.079 3046 S HN 0.724 nan 8.310 nan 0.000 0.474 3047 H N 3.412 122.551 119.070 0.115 0.000 2.759 3047 H HA 0.543 5.099 4.556 -0.000 0.000 0.354 3047 H C 0.587 175.993 175.328 0.129 0.000 1.074 3047 H CA -0.413 55.700 56.048 0.109 0.000 1.226 3047 H CB 1.572 31.403 29.762 0.116 0.000 1.648 3047 H HN 0.773 nan 8.280 nan 0.000 0.529 3048 R N 0.484 121.075 120.500 0.152 0.000 3.835 3048 R HA -0.223 4.117 4.340 -0.000 0.000 0.455 3048 R C 0.990 177.205 176.300 -0.142 0.000 0.241 3048 R CA 1.879 57.982 56.100 0.006 0.000 1.439 3048 R CB -0.714 29.606 30.300 0.033 0.000 0.987 3048 R HN 0.769 nan 8.270 nan 0.000 0.570 3049 E N 1.955 121.888 120.200 -0.445 0.000 2.403 3049 E HA 0.033 4.383 4.350 -0.000 0.000 0.187 3049 E C -0.276 176.036 176.600 -0.479 0.000 1.073 3049 E CA 0.524 56.649 56.400 -0.458 0.000 0.888 3049 E CB 0.055 29.458 29.700 -0.495 0.000 1.035 3049 E HN 0.345 nan 8.360 nan 0.000 0.471 3050 F N 1.419 121.410 119.950 0.067 0.000 2.293 3050 F HA 0.304 4.831 4.527 -0.000 0.000 0.370 3050 F C 0.143 175.991 175.800 0.080 0.000 1.090 3050 F CA -0.722 57.327 58.000 0.081 0.000 1.133 3050 F CB 1.560 40.626 39.000 0.109 0.000 1.360 3050 F HN -0.297 nan 8.300 nan 0.000 0.489 3051 T N 2.079 116.764 114.554 0.220 0.000 2.770 3051 T HA 0.461 4.811 4.350 -0.000 0.000 0.283 3051 T C -0.317 174.533 174.700 0.249 0.000 0.988 3051 T CA -0.755 61.461 62.100 0.194 0.000 0.957 3051 T CB 1.126 70.095 68.868 0.169 0.000 0.930 3051 T HN 0.530 nan 8.240 nan 0.000 0.443 3052 S N 2.406 118.247 115.700 0.235 0.000 2.513 3052 S HA 0.804 5.274 4.470 -0.000 0.000 0.299 3052 S C -1.525 173.226 174.600 0.253 0.000 1.087 3052 S CA -0.964 57.378 58.200 0.237 0.000 1.012 3052 S CB 1.336 64.625 63.200 0.148 0.000 1.044 3052 S HN 0.662 nan 8.310 nan 0.000 0.485 3053 W N 0.940 122.253 121.300 0.022 0.000 2.962 3053 W HA 0.681 5.341 4.660 -0.000 0.000 0.341 3053 W C 0.085 176.607 176.519 0.005 0.000 1.155 3053 W CA -0.780 56.570 57.345 0.010 0.000 1.165 3053 W CB 1.977 31.440 29.460 0.006 0.000 1.435 3053 W HN 0.793 nan 8.180 nan 0.000 0.546 3054 R N 1.448 122.068 120.500 0.201 0.000 2.803 3054 R HA 0.915 5.255 4.340 -0.000 0.000 0.276 3054 R C -0.847 175.544 176.300 0.151 0.000 0.978 3054 R CA -0.433 55.739 56.100 0.120 0.000 0.939 3054 R CB 1.774 32.096 30.300 0.037 0.000 1.179 3054 R HN 0.633 nan 8.270 nan 0.000 0.472 3055 A N 2.197 125.077 122.820 0.101 0.000 2.529 3055 A HA 0.525 4.845 4.320 -0.000 0.000 0.296 3055 A C -1.673 175.938 177.584 0.045 0.000 1.205 3055 A CA -0.775 51.315 52.037 0.088 0.000 0.671 3055 A CB 1.700 20.755 19.000 0.093 0.000 1.301 3055 A HN 0.700 nan 8.150 nan 0.000 0.450 3056 E N -0.616 119.604 120.200 0.034 0.000 2.266 3056 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 3056 E C -2.049 174.557 176.600 0.009 0.000 0.879 3056 E CA -0.746 55.664 56.400 0.017 0.000 0.762 3056 E CB 2.541 32.249 29.700 0.014 0.000 1.199 3056 E HN 0.359 nan 8.360 nan 0.000 0.422 3057 L N 3.213 124.436 121.223 0.001 0.000 2.406 3057 L HA 0.286 4.626 4.340 -0.000 0.000 0.270 3057 L C -1.060 175.806 176.870 -0.007 0.000 0.982 3057 L CA -0.094 54.743 54.840 -0.005 0.000 0.843 3057 L CB 0.952 43.005 42.059 -0.010 0.000 1.225 3057 L HN 0.483 nan 8.230 nan 0.000 0.412 3058 D N 4.378 124.774 120.400 -0.007 0.000 2.708 3058 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 3058 D C 1.160 177.457 176.300 -0.006 0.000 1.146 3058 D CA 1.492 55.487 54.000 -0.007 0.000 0.662 3058 D CB -1.047 39.747 40.800 -0.010 0.000 1.059 3058 D HN 1.174 nan 8.370 nan 0.000 0.428 3059 G N -0.820 107.978 108.800 -0.003 0.000 2.205 3059 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.261 3059 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.261 3059 G C 0.329 175.227 174.900 -0.004 0.000 0.980 3059 G CA 0.808 45.906 45.100 -0.003 0.000 0.632 3059 G HN 0.487 nan 8.290 nan 0.000 0.533 3060 K N 0.859 121.256 120.400 -0.006 0.000 2.159 3060 K HA 0.692 5.012 4.320 -0.000 0.000 0.266 3060 K C 0.560 177.156 176.600 -0.007 0.000 0.975 3060 K CA -0.087 56.195 56.287 -0.008 0.000 0.865 3060 K CB 1.822 34.314 32.500 -0.013 0.000 1.087 3060 K HN 0.478 nan 8.250 nan 0.000 0.446 3061 A N 2.312 125.128 122.820 -0.007 0.000 2.511 3061 A HA 0.296 4.616 4.320 -0.000 0.000 0.242 3061 A C -0.221 177.357 177.584 -0.010 0.000 1.069 3061 A CA -0.066 51.969 52.037 -0.004 0.000 0.763 3061 A CB 0.256 19.253 19.000 -0.006 0.000 1.001 3061 A HN 0.427 nan 8.150 nan 0.000 0.498 3062 V N 3.684 123.598 119.914 -0.001 0.000 2.925 3062 V HA 0.400 4.520 4.120 -0.000 0.000 0.311 3062 V C -0.612 175.490 176.094 0.013 0.000 1.104 3062 V CA -0.669 61.626 62.300 -0.008 0.000 0.954 3062 V CB 1.967 33.786 31.823 -0.006 0.000 1.022 3062 V HN 0.760 nan 8.190 nan 0.000 0.427 3063 I N 3.373 123.943 120.570 0.000 0.000 2.493 3063 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 3063 I C -0.412 175.735 176.117 0.051 0.000 0.998 3063 I CA -0.680 60.640 61.300 0.034 0.000 1.137 3063 I CB 1.985 39.992 38.000 0.013 0.000 1.310 3063 I HN 0.263 nan 8.210 nan 0.000 0.445 3064 V N 4.840 124.816 119.914 0.104 0.000 2.443 3064 V HA 0.406 4.526 4.120 -0.000 0.000 0.293 3064 V C -0.572 175.609 176.094 0.145 0.000 1.021 3064 V CA -0.471 61.889 62.300 0.101 0.000 0.848 3064 V CB 2.068 33.940 31.823 0.081 0.000 0.998 3064 V HN 0.903 nan 8.190 nan 0.000 0.424 3065 C N 5.164 124.546 119.300 0.136 0.000 2.551 3065 C HA 0.712 5.172 4.460 -0.000 0.000 0.332 3065 C C 0.575 175.668 174.990 0.172 0.000 1.139 3065 C CA -0.395 58.726 59.018 0.172 0.000 1.328 3065 C CB 1.136 28.980 27.740 0.173 0.000 1.903 3065 C HN 1.033 nan 8.230 nan 0.000 0.459 3066 S N 3.350 119.156 115.700 0.177 0.000 2.585 3066 S HA 0.379 4.849 4.470 -0.000 0.000 0.273 3066 S C 0.903 175.637 174.600 0.223 0.000 1.339 3066 S CA 0.420 58.705 58.200 0.142 0.000 1.028 3066 S CB 1.252 64.500 63.200 0.080 0.000 0.906 3066 S HN 1.061 nan 8.310 nan 0.000 0.528 3067 T N -1.980 112.665 114.554 0.152 0.000 2.971 3067 T HA 0.542 4.892 4.350 -0.000 0.000 0.252 3067 T C 1.128 175.867 174.700 0.064 0.000 1.022 3067 T CA 0.314 62.534 62.100 0.200 0.000 0.980 3067 T CB -0.751 68.192 68.868 0.126 0.000 1.044 3067 T HN 1.960 nan 8.240 nan 0.000 0.501 3068 G N 1.508 110.282 108.800 -0.044 0.000 2.796 3068 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.571 3068 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.571 3068 G C -0.654 174.214 174.900 -0.054 0.000 1.370 3068 G CA -0.540 44.488 45.100 -0.120 0.000 0.856 3068 G HN 0.623 nan 8.290 nan 0.000 0.538 3069 I N 1.950 122.483 120.570 -0.062 0.000 2.395 3069 I HA 0.538 4.708 4.170 -0.000 0.000 0.289 3069 I C 1.089 177.193 176.117 -0.021 0.000 1.023 3069 I CA 0.944 62.223 61.300 -0.036 0.000 1.350 3069 I CB 0.841 38.813 38.000 -0.046 0.000 1.409 3069 I HN 2.038 nan 8.210 nan 0.000 0.507 3070 G N 3.782 112.578 108.800 -0.006 0.000 2.675 3070 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 3070 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 3070 G C 0.535 175.436 174.900 0.003 0.000 1.215 3070 G CA -0.468 44.630 45.100 -0.002 0.000 0.777 3070 G HN 0.957 nan 8.290 nan 0.000 0.638 3071 G N 0.662 109.461 108.800 -0.002 0.000 2.442 3071 G HA2 0.059 4.019 3.960 -0.000 0.000 0.219 3071 G HA3 0.059 4.019 3.960 -0.000 0.000 0.219 3071 G C 0.110 175.014 174.900 0.008 0.000 1.141 3071 G CA 2.064 47.162 45.100 -0.003 0.000 0.763 3071 G HN 0.675 nan 8.290 nan 0.000 0.554 3072 P HA -0.122 nan 4.420 nan 0.000 0.214 3072 P C 2.478 179.809 177.300 0.052 0.000 1.163 3072 P CA 2.384 65.491 63.100 0.011 0.000 0.883 3072 P CB -0.223 31.478 31.700 0.001 0.000 0.788 3073 S N -2.020 113.723 115.700 0.071 0.000 2.402 3073 S HA -0.117 4.353 4.470 -0.000 0.000 0.229 3073 S C 1.933 176.670 174.600 0.228 0.000 1.021 3073 S CA 1.771 60.079 58.200 0.179 0.000 0.974 3073 S CB -1.939 61.298 63.200 0.063 0.000 0.800 3073 S HN 0.093 nan 8.310 nan 0.000 0.484 3074 T N 3.046 117.666 114.554 0.110 0.000 2.746 3074 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 3074 T C 2.340 177.042 174.700 0.003 0.000 1.039 3074 T CA 1.762 63.902 62.100 0.067 0.000 1.142 3074 T CB -0.703 68.169 68.868 0.006 0.000 0.866 3074 T HN 0.792 nan 8.240 nan 0.000 0.444 3075 S N 1.297 117.002 115.700 0.009 0.000 2.399 3075 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 3075 S C 2.054 176.659 174.600 0.008 0.000 1.022 3075 S CA 0.792 59.000 58.200 0.013 0.000 0.983 3075 S CB -0.749 62.558 63.200 0.177 0.000 0.803 3075 S HN 0.501 nan 8.310 nan 0.000 0.480 3076 I N 2.126 122.686 120.570 -0.016 0.000 2.193 3076 I HA -0.087 4.083 4.170 -0.000 0.000 0.240 3076 I C 3.137 179.132 176.117 -0.204 0.000 1.084 3076 I CA 1.074 62.295 61.300 -0.131 0.000 1.365 3076 I CB -0.768 37.051 38.000 -0.301 0.000 1.064 3076 I HN 0.419 nan 8.210 nan 0.000 0.410 3077 A N 0.560 123.251 122.820 -0.215 0.000 1.883 3077 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 3077 A C 2.427 179.986 177.584 -0.041 0.000 1.186 3077 A CA 1.967 53.897 52.037 -0.179 0.000 0.624 3077 A CB -1.036 17.994 19.000 0.049 0.000 0.822 3077 A HN 0.248 nan 8.150 nan 0.000 0.444 3078 V N 0.154 120.010 119.914 -0.097 0.000 2.261 3078 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 3078 V C 2.636 178.656 176.094 -0.122 0.000 1.047 3078 V CA 2.489 64.630 62.300 -0.265 0.000 1.015 3078 V CB -0.821 30.646 31.823 -0.594 0.000 0.642 3078 V HN 0.773 nan 8.190 nan 0.000 0.446 3079 E N 0.980 121.130 120.200 -0.084 0.000 2.038 3079 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 3079 E C 2.073 178.705 176.600 0.053 0.000 1.000 3079 E CA 2.148 58.553 56.400 0.007 0.000 0.803 3079 E CB -0.369 29.366 29.700 0.059 0.000 0.750 3079 E HN 0.676 nan 8.360 nan 0.000 0.448 3080 E N -0.220 120.000 120.200 0.033 0.000 2.150 3080 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 3080 E C 2.261 178.905 176.600 0.074 0.000 0.985 3080 E CA 0.931 57.358 56.400 0.045 0.000 0.814 3080 E CB -0.116 29.588 29.700 0.008 0.000 0.752 3080 E HN 0.322 nan 8.360 nan 0.000 0.466 3081 L N 0.467 121.763 121.223 0.122 0.000 2.093 3081 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 3081 L C 2.562 179.541 176.870 0.182 0.000 1.085 3081 L CA 0.858 55.798 54.840 0.167 0.000 0.755 3081 L CB -0.379 41.864 42.059 0.305 0.000 0.904 3081 L HN 0.138 nan 8.230 nan 0.000 0.435 3082 A N -0.544 122.438 122.820 0.271 0.000 1.933 3082 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 3082 A C 2.198 179.852 177.584 0.116 0.000 1.175 3082 A CA 1.496 53.671 52.037 0.230 0.000 0.628 3082 A CB -0.443 18.684 19.000 0.211 0.000 0.814 3082 A HN 0.468 nan 8.150 nan 0.000 0.444 3083 Q N -0.679 119.177 119.800 0.093 0.000 2.170 3083 Q HA -0.041 4.299 4.340 -0.000 0.000 0.203 3083 Q C 1.715 177.744 176.000 0.050 0.000 0.976 3083 Q CA 1.153 56.994 55.803 0.063 0.000 0.858 3083 Q CB -0.241 28.531 28.738 0.057 0.000 0.907 3083 Q HN 0.683 nan 8.270 nan 0.000 0.433 3084 L N -1.428 119.826 121.223 0.051 0.000 2.554 3084 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 3084 L C 1.241 178.123 176.870 0.019 0.000 1.137 3084 L CA 0.621 55.480 54.840 0.032 0.000 0.863 3084 L CB 0.220 42.297 42.059 0.030 0.000 0.985 3084 L HN 0.435 nan 8.230 nan 0.000 0.451 3085 G N -0.616 108.199 108.800 0.024 0.000 2.229 3085 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.189 3085 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.189 3085 G C 0.228 175.111 174.900 -0.028 0.000 1.000 3085 G CA -0.704 44.398 45.100 0.004 0.000 0.663 3085 G HN 0.030 nan 8.290 nan 0.000 0.493 3086 I N 1.356 121.893 120.570 -0.055 0.000 2.618 3086 I HA 0.309 4.479 4.170 -0.000 0.000 0.284 3086 I C 1.314 177.330 176.117 -0.168 0.000 1.146 3086 I CA 0.315 61.483 61.300 -0.220 0.000 1.425 3086 I CB 0.988 38.719 38.000 -0.448 0.000 1.383 3086 I HN 0.111 nan 8.210 nan 0.000 0.562 3087 R N 2.897 123.276 120.500 -0.201 0.000 2.469 3087 R HA 0.195 4.535 4.340 -0.000 0.000 0.250 3087 R C -0.199 176.080 176.300 -0.035 0.000 0.909 3087 R CA 0.198 56.278 56.100 -0.033 0.000 1.050 3087 R CB 0.578 30.874 30.300 -0.006 0.000 1.256 3087 R HN 0.526 nan 8.270 nan 0.000 0.550 3088 T N 1.448 115.851 114.554 -0.251 0.000 2.841 3088 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 3088 T C -1.103 173.390 174.700 -0.345 0.000 0.991 3088 T CA -0.284 61.734 62.100 -0.137 0.000 0.966 3088 T CB 1.187 70.002 68.868 -0.088 0.000 0.962 3088 T HN -0.175 nan 8.240 nan 0.000 0.438 3089 F N 2.602 122.548 119.950 -0.006 0.000 2.507 3089 F HA 0.607 5.134 4.527 0.000 0.000 0.325 3089 F C -0.282 175.513 175.800 -0.008 0.000 1.116 3089 F CA -1.144 56.852 58.000 -0.007 0.000 0.930 3089 F CB 1.426 40.418 39.000 -0.013 0.000 1.146 3089 F HN 0.214 nan 8.300 nan 0.000 0.447 3090 L N 4.035 125.344 121.223 0.143 0.000 2.342 3090 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 3090 L C -0.152 176.766 176.870 0.080 0.000 0.997 3090 L CA -0.689 54.200 54.840 0.082 0.000 0.838 3090 L CB 1.848 43.926 42.059 0.032 0.000 1.224 3090 L HN 0.610 nan 8.230 nan 0.000 0.416 3091 R N 4.358 124.899 120.500 0.068 0.000 2.357 3091 R HA 0.520 4.860 4.340 -0.000 0.000 0.296 3091 R C -0.993 175.326 176.300 0.032 0.000 1.052 3091 R CA -0.431 55.700 56.100 0.052 0.000 0.988 3091 R CB 1.309 31.632 30.300 0.038 0.000 1.025 3091 R HN 0.524 nan 8.270 nan 0.000 0.469 3092 I N 4.534 125.120 120.570 0.027 0.000 2.468 3092 I HA 0.547 4.717 4.170 -0.000 0.000 0.285 3092 I C -0.916 175.211 176.117 0.015 0.000 1.039 3092 I CA -0.049 61.261 61.300 0.016 0.000 1.074 3092 I CB 1.159 39.165 38.000 0.010 0.000 1.228 3092 I HN 0.898 nan 8.210 nan 0.000 0.436 3093 G N 5.105 113.913 108.800 0.014 0.000 3.021 3093 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 3093 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 3093 G C -1.002 173.907 174.900 0.015 0.000 1.291 3093 G CA -0.284 44.824 45.100 0.014 0.000 0.834 3093 G HN 0.583 nan 8.290 nan 0.000 0.564 3094 T N -2.685 111.880 114.554 0.019 0.000 2.912 3094 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 3094 T C -0.441 174.277 174.700 0.031 0.000 1.030 3094 T CA -0.570 61.544 62.100 0.023 0.000 1.020 3094 T CB 2.001 70.884 68.868 0.026 0.000 1.056 3094 T HN 0.881 nan 8.240 nan 0.000 0.480 3095 T N -0.242 114.329 114.554 0.029 0.000 2.868 3095 T HA 0.674 5.024 4.350 -0.000 0.000 0.306 3095 T C -0.624 174.092 174.700 0.026 0.000 1.224 3095 T CA -0.475 61.642 62.100 0.029 0.000 1.012 3095 T CB 1.423 70.300 68.868 0.016 0.000 1.221 3095 T HN 1.149 nan 8.240 nan 0.000 0.499 3096 G N 1.632 110.451 108.800 0.032 0.000 2.415 3096 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 3096 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 3096 G C 0.008 174.924 174.900 0.027 0.000 1.152 3096 G CA -0.223 44.895 45.100 0.029 0.000 0.956 3096 G HN 0.982 nan 8.290 nan 0.000 0.458 3097 A N 2.370 125.186 122.820 -0.007 0.000 2.407 3097 A HA 0.540 4.860 4.320 -0.000 0.000 0.248 3097 A C 1.105 178.672 177.584 -0.028 0.000 1.082 3097 A CA -0.394 51.615 52.037 -0.046 0.000 0.785 3097 A CB 0.234 19.185 19.000 -0.082 0.000 1.020 3097 A HN 1.288 nan 8.150 nan 0.000 0.489 3098 I N -2.077 118.458 120.570 -0.058 0.000 4.154 3098 I HA 0.256 4.426 4.170 -0.000 0.000 0.334 3098 I C -0.248 175.863 176.117 -0.011 0.000 1.371 3098 I CA -0.298 60.988 61.300 -0.023 0.000 1.110 3098 I CB 0.245 38.206 38.000 -0.065 0.000 1.085 3098 I HN 0.313 nan 8.210 nan 0.000 0.398 3099 Q N 3.076 122.856 119.800 -0.033 0.000 2.271 3099 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 3099 Q C -1.781 174.233 176.000 0.024 0.000 0.936 3099 Q CA -2.231 53.587 55.803 0.026 0.000 0.909 3099 Q CB 1.873 30.650 28.738 0.065 0.000 1.253 3099 Q HN 0.072 nan 8.270 nan 0.000 0.440 3100 P HA -0.173 nan 4.420 nan 0.000 0.221 3100 P C 0.676 178.022 177.300 0.078 0.000 1.145 3100 P CA 1.406 64.542 63.100 0.060 0.000 0.795 3100 P CB 0.204 31.939 31.700 0.060 0.000 0.775 3101 H N -1.162 117.876 119.070 -0.054 0.000 2.539 3101 H HA 0.243 4.799 4.556 0.000 0.000 0.269 3101 H C 0.436 175.723 175.328 -0.069 0.000 0.980 3101 H CA -0.402 55.621 56.048 -0.042 0.000 1.152 3101 H CB -0.663 29.081 29.762 -0.030 0.000 1.407 3101 H HN 0.136 nan 8.280 nan 0.000 0.564 3102 I N 3.166 123.442 120.570 -0.490 0.000 2.306 3102 I HA 0.117 4.287 4.170 -0.000 0.000 0.288 3102 I C -0.348 175.677 176.117 -0.154 0.000 1.036 3102 I CA -0.567 60.462 61.300 -0.452 0.000 1.221 3102 I CB 0.732 38.404 38.000 -0.547 0.000 1.385 3102 I HN 0.065 nan 8.210 nan 0.000 0.472 3103 N N 5.224 123.888 118.700 -0.060 0.000 2.493 3103 N HA 0.284 5.024 4.740 -0.000 0.000 0.275 3103 N C -0.254 175.246 175.510 -0.017 0.000 1.186 3103 N CA -0.575 52.461 53.050 -0.023 0.000 0.978 3103 N CB 1.933 40.419 38.487 -0.002 0.000 1.184 3103 N HN 0.167 nan 8.380 nan 0.000 0.487 3104 V N 0.769 120.675 119.914 -0.014 0.000 2.694 3104 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 3104 V C 1.508 177.591 176.094 -0.018 0.000 1.054 3104 V CA 1.542 63.835 62.300 -0.012 0.000 1.161 3104 V CB 0.191 32.009 31.823 -0.008 0.000 0.916 3104 V HN 1.080 nan 8.190 nan 0.000 0.490 3105 G N 3.793 112.581 108.800 -0.019 0.000 2.254 3105 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.225 3105 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.225 3105 G C 0.011 174.896 174.900 -0.024 0.000 1.003 3105 G CA 0.015 45.092 45.100 -0.038 0.000 0.622 3105 G HN 0.667 nan 8.290 nan 0.000 0.507 3106 D N 0.295 120.696 120.400 0.002 0.000 2.362 3106 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 3106 D C 0.594 176.919 176.300 0.041 0.000 1.212 3106 D CA 0.302 54.321 54.000 0.033 0.000 0.902 3106 D CB 1.390 42.247 40.800 0.096 0.000 1.180 3106 D HN 0.294 nan 8.370 nan 0.000 0.445 3107 V N 1.800 121.741 119.914 0.045 0.000 2.459 3107 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 3107 V C -0.035 176.090 176.094 0.051 0.000 1.029 3107 V CA -0.731 61.593 62.300 0.041 0.000 0.874 3107 V CB 1.317 33.161 31.823 0.035 0.000 0.985 3107 V HN 0.262 nan 8.190 nan 0.000 0.438 3108 L N 5.123 126.373 121.223 0.046 0.000 2.333 3108 L HA 0.650 4.990 4.340 -0.000 0.000 0.280 3108 L C -0.767 176.120 176.870 0.027 0.000 1.004 3108 L CA -0.803 54.069 54.840 0.053 0.000 0.820 3108 L CB 2.017 44.098 42.059 0.037 0.000 1.247 3108 L HN 0.327 nan 8.230 nan 0.000 0.416 3109 V N 1.717 121.646 119.914 0.026 0.000 2.370 3109 V HA 0.309 4.429 4.120 -0.000 0.000 0.283 3109 V C 0.289 176.390 176.094 0.011 0.000 1.023 3109 V CA -0.381 61.925 62.300 0.009 0.000 0.857 3109 V CB 1.729 33.551 31.823 -0.003 0.000 0.985 3109 V HN 0.737 nan 8.190 nan 0.000 0.443 3110 T N 3.457 118.013 114.554 0.004 0.000 2.749 3110 T HA 0.204 4.554 4.350 -0.000 0.000 0.295 3110 T C 1.320 176.023 174.700 0.006 0.000 0.936 3110 T CA 0.200 62.300 62.100 0.001 0.000 1.060 3110 T CB 1.201 70.065 68.868 -0.008 0.000 0.904 3110 T HN 0.965 nan 8.240 nan 0.000 0.500 3111 T N 0.606 115.166 114.554 0.011 0.000 3.009 3111 T HA 0.493 4.843 4.350 -0.000 0.000 0.258 3111 T C 0.708 175.419 174.700 0.018 0.000 1.063 3111 T CA 0.258 62.372 62.100 0.023 0.000 1.139 3111 T CB 0.186 69.074 68.868 0.033 0.000 0.890 3111 T HN 0.757 nan 8.240 nan 0.000 0.471 3112 A N -0.003 122.817 122.820 0.001 0.000 2.601 3112 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 3112 A C -1.049 176.517 177.584 -0.030 0.000 1.075 3112 A CA -0.850 51.182 52.037 -0.008 0.000 0.671 3112 A CB 1.251 20.245 19.000 -0.010 0.000 1.277 3112 A HN 0.217 nan 8.150 nan 0.000 0.417 3113 S N -0.424 115.255 115.700 -0.034 0.000 2.536 3113 S HA 0.624 5.094 4.470 -0.000 0.000 0.298 3113 S C -0.451 174.094 174.600 -0.091 0.000 1.083 3113 S CA -0.574 57.585 58.200 -0.068 0.000 0.995 3113 S CB 1.739 64.908 63.200 -0.051 0.000 1.058 3113 S HN 0.888 nan 8.310 nan 0.000 0.488 3114 V N 2.936 122.743 119.914 -0.178 0.000 2.508 3114 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 3114 V C 0.526 176.536 176.094 -0.141 0.000 1.041 3114 V CA -0.170 61.989 62.300 -0.235 0.000 1.016 3114 V CB 0.165 31.639 31.823 -0.581 0.000 0.984 3114 V HN 0.699 nan 8.190 nan 0.000 0.478 3115 R N 5.395 125.867 120.500 -0.047 0.000 2.893 3115 R HA 0.298 4.638 4.340 -0.000 0.000 0.243 3115 R C 0.038 176.374 176.300 0.060 0.000 1.481 3115 R CA -0.079 56.031 56.100 0.017 0.000 1.250 3115 R CB -0.018 30.317 30.300 0.058 0.000 1.213 3115 R HN 0.659 nan 8.270 nan 0.000 0.609 3116 L N 2.257 123.518 121.223 0.064 0.000 2.912 3116 L HA 0.134 4.474 4.340 -0.000 0.000 0.240 3116 L C 0.237 177.191 176.870 0.140 0.000 1.262 3116 L CA -0.265 54.679 54.840 0.174 0.000 1.058 3116 L CB -0.624 41.574 42.059 0.233 0.000 1.383 3116 L HN 0.532 nan 8.230 nan 0.000 0.512 3117 D N -1.381 119.075 120.400 0.094 0.000 2.621 3117 D HA 0.346 4.986 4.640 -0.000 0.000 0.255 3117 D C 0.747 177.093 176.300 0.076 0.000 1.122 3117 D CA -0.308 53.732 54.000 0.067 0.000 1.096 3117 D CB 1.752 42.573 40.800 0.035 0.000 1.282 3117 D HN -0.082 nan 8.370 nan 0.000 0.619 3118 G N -1.443 107.380 108.800 0.039 0.000 2.728 3118 G HA2 0.273 4.233 3.960 -0.000 0.000 0.203 3118 G HA3 0.273 4.233 3.960 -0.000 0.000 0.203 3118 G C 1.247 176.115 174.900 -0.052 0.000 1.073 3118 G CA 0.604 45.726 45.100 0.038 0.000 0.778 3118 G HN 0.613 nan 8.290 nan 0.000 0.553 3119 A N 1.860 124.603 122.820 -0.128 0.000 1.933 3119 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 3119 A C 2.684 180.329 177.584 0.100 0.000 1.175 3119 A CA 2.502 54.418 52.037 -0.202 0.000 0.628 3119 A CB -0.737 18.225 19.000 -0.064 0.000 0.814 3119 A HN 0.788 nan 8.150 nan 0.000 0.444 3120 S N 0.249 116.035 115.700 0.142 0.000 2.400 3120 S HA -0.140 4.330 4.470 -0.000 0.000 0.232 3120 S C 1.764 176.512 174.600 0.246 0.000 1.025 3120 S CA 1.543 59.873 58.200 0.216 0.000 0.993 3120 S CB -0.786 62.488 63.200 0.124 0.000 0.808 3120 S HN 0.457 nan 8.310 nan 0.000 0.478 3121 L N 0.729 122.073 121.223 0.203 0.000 2.362 3121 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 3121 L C 2.361 179.347 176.870 0.193 0.000 1.134 3121 L CA 1.171 56.127 54.840 0.194 0.000 0.807 3121 L CB -0.677 41.498 42.059 0.193 0.000 0.927 3121 L HN 0.518 nan 8.230 nan 0.000 0.447 3122 H N -1.904 117.130 119.070 -0.061 0.000 2.547 3122 H HA 0.006 4.562 4.556 -0.000 0.000 0.266 3122 H C 1.285 176.285 175.328 -0.548 0.000 0.988 3122 H CA 0.495 56.365 56.048 -0.296 0.000 1.147 3122 H CB 0.411 29.937 29.762 -0.393 0.000 1.365 3122 H HN 0.342 nan 8.280 nan 0.000 0.589 3123 F N -0.312 119.666 119.950 0.045 0.000 2.667 3123 F HA 0.430 4.957 4.527 -0.000 0.000 0.288 3123 F C 0.841 176.559 175.800 -0.136 0.000 1.086 3123 F CA 0.002 57.968 58.000 -0.056 0.000 1.297 3123 F CB 1.053 40.002 39.000 -0.085 0.000 1.059 3123 F HN -0.035 nan 8.300 nan 0.000 0.624 3124 A N 0.350 123.201 122.820 0.052 0.000 2.589 3124 A HA 0.601 4.921 4.320 -0.000 0.000 0.296 3124 A C -2.792 174.821 177.584 0.047 0.000 1.062 3124 A CA -1.398 50.602 52.037 -0.063 0.000 0.686 3124 A CB 0.603 19.392 19.000 -0.353 0.000 1.282 3124 A HN -0.172 nan 8.150 nan 0.000 0.404 3125 P HA 0.089 nan 4.420 nan 0.000 0.270 3125 P C 0.801 178.185 177.300 0.140 0.000 1.223 3125 P CA -0.162 62.993 63.100 0.092 0.000 0.785 3125 P CB 0.459 32.209 31.700 0.084 0.000 0.923 3126 M N 1.604 121.274 119.600 0.117 0.000 2.260 3126 M HA -0.185 4.295 4.480 -0.000 0.000 0.261 3126 M C 1.463 177.840 176.300 0.129 0.000 1.066 3126 M CA 1.920 57.292 55.300 0.121 0.000 1.082 3126 M CB -1.243 31.414 32.600 0.094 0.000 1.388 3126 M HN 0.319 nan 8.290 nan 0.000 0.419 3127 E N -1.057 119.218 120.200 0.125 0.000 2.268 3127 E HA -0.072 4.278 4.350 -0.000 0.000 0.195 3127 E C 0.170 176.844 176.600 0.123 0.000 0.995 3127 E CA 0.438 56.900 56.400 0.104 0.000 0.836 3127 E CB -0.394 29.358 29.700 0.087 0.000 0.763 3127 E HN 0.479 nan 8.360 nan 0.000 0.491 3128 F N 2.560 122.532 119.950 0.037 0.000 2.456 3128 F HA 0.182 4.709 4.527 -0.000 0.000 0.358 3128 F C -2.008 173.810 175.800 0.030 0.000 1.095 3128 F CA -2.983 55.038 58.000 0.035 0.000 1.216 3128 F CB 0.633 39.659 39.000 0.044 0.000 1.125 3128 F HN -0.138 nan 8.300 nan 0.000 0.549 3129 P HA 0.148 nan 4.420 nan 0.000 0.281 3129 P C -1.285 176.045 177.300 0.050 0.000 1.252 3129 P CA -0.380 62.644 63.100 -0.128 0.000 0.778 3129 P CB 1.255 32.814 31.700 -0.235 0.000 0.895 3130 A N 4.203 127.078 122.820 0.092 0.000 3.037 3130 A HA 0.276 4.596 4.320 -0.000 0.000 0.272 3130 A C 0.236 177.852 177.584 0.053 0.000 1.723 3130 A CA -0.383 51.719 52.037 0.109 0.000 1.413 3130 A CB -0.863 18.177 19.000 0.065 0.000 1.112 3130 A HN 0.480 nan 8.150 nan 0.000 0.606 3131 V N 1.946 121.894 119.914 0.056 0.000 2.532 3131 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 3131 V C 0.617 176.743 176.094 0.053 0.000 1.041 3131 V CA -0.196 62.122 62.300 0.030 0.000 0.926 3131 V CB 1.416 33.233 31.823 -0.010 0.000 0.992 3131 V HN 0.926 nan 8.190 nan 0.000 0.457 3132 A N 4.209 127.056 122.820 0.046 0.000 2.332 3132 A HA 0.421 4.741 4.320 -0.000 0.000 0.258 3132 A C 0.016 177.646 177.584 0.077 0.000 1.087 3132 A CA -0.228 51.840 52.037 0.052 0.000 0.802 3132 A CB 0.226 19.247 19.000 0.035 0.000 1.042 3132 A HN 1.036 nan 8.150 nan 0.000 0.489 3133 D N -0.056 120.390 120.400 0.077 0.000 2.389 3133 D HA 0.144 4.784 4.640 -0.000 0.000 0.247 3133 D C 0.658 177.029 176.300 0.118 0.000 1.128 3133 D CA -0.125 53.937 54.000 0.103 0.000 0.884 3133 D CB 0.190 41.042 40.800 0.086 0.000 1.194 3133 D HN 0.368 nan 8.370 nan 0.000 0.441 3134 F N 4.003 123.963 119.950 0.016 0.000 2.102 3134 F HA -0.102 4.425 4.527 0.000 0.000 0.298 3134 F C 2.053 177.859 175.800 0.011 0.000 1.105 3134 F CA 1.753 59.759 58.000 0.010 0.000 1.239 3134 F CB -0.517 38.488 39.000 0.007 0.000 0.991 3134 F HN 0.514 nan 8.300 nan 0.000 0.474 3135 A N -0.433 122.382 122.820 -0.008 0.000 1.883 3135 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 3135 A C 2.411 179.908 177.584 -0.145 0.000 1.186 3135 A CA 1.945 53.921 52.037 -0.103 0.000 0.624 3135 A CB -1.663 17.346 19.000 0.016 0.000 0.822 3135 A HN 0.564 nan 8.150 nan 0.000 0.444 3136 C N -1.081 118.177 119.300 -0.071 0.000 2.432 3136 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 3136 C C 3.049 177.982 174.990 -0.096 0.000 1.249 3136 C CA 1.561 60.544 59.018 -0.058 0.000 1.725 3136 C CB -1.609 26.128 27.740 -0.005 0.000 2.028 3136 C HN 0.658 nan 8.230 nan 0.000 0.477 3137 T N 0.442 114.925 114.554 -0.118 0.000 2.788 3137 T HA -0.165 4.184 4.350 -0.000 0.000 0.268 3137 T C 1.764 176.343 174.700 -0.201 0.000 1.044 3137 T CA 2.116 64.140 62.100 -0.126 0.000 1.139 3137 T CB -0.505 68.306 68.868 -0.095 0.000 0.867 3137 T HN 0.604 nan 8.240 nan 0.000 0.454 3138 T N 1.911 116.249 114.554 -0.359 0.000 2.708 3138 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 3138 T C 2.439 177.019 174.700 -0.200 0.000 1.037 3138 T CA 1.152 63.029 62.100 -0.371 0.000 1.146 3138 T CB -0.557 67.962 68.868 -0.581 0.000 0.865 3138 T HN 0.441 nan 8.240 nan 0.000 0.435 3139 A N 1.187 123.909 122.820 -0.163 0.000 1.902 3139 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 3139 A C 2.303 179.839 177.584 -0.081 0.000 1.181 3139 A CA 1.283 53.259 52.037 -0.101 0.000 0.623 3139 A CB -0.884 18.069 19.000 -0.078 0.000 0.818 3139 A HN 0.472 nan 8.150 nan 0.000 0.443 3140 L N -0.656 120.521 121.223 -0.078 0.000 2.046 3140 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 3140 L C 2.551 179.387 176.870 -0.057 0.000 1.077 3140 L CA 1.120 55.926 54.840 -0.057 0.000 0.747 3140 L CB -0.574 41.458 42.059 -0.044 0.000 0.896 3140 L HN 0.253 nan 8.230 nan 0.000 0.432 3141 V N -0.207 119.665 119.914 -0.070 0.000 2.261 3141 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 3141 V C 2.371 178.431 176.094 -0.057 0.000 1.047 3141 V CA 1.860 64.124 62.300 -0.061 0.000 1.015 3141 V CB -0.507 31.275 31.823 -0.068 0.000 0.642 3141 V HN 0.449 nan 8.190 nan 0.000 0.446 3142 E N 0.232 120.392 120.200 -0.067 0.000 2.118 3142 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 3142 E C 2.294 178.863 176.600 -0.051 0.000 0.992 3142 E CA 1.336 57.703 56.400 -0.056 0.000 0.804 3142 E CB -0.322 29.342 29.700 -0.060 0.000 0.741 3142 E HN 0.612 nan 8.360 nan 0.000 0.458 3143 A N 1.408 124.195 122.820 -0.054 0.000 1.898 3143 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 3143 A C 2.390 179.940 177.584 -0.058 0.000 1.181 3143 A CA 1.507 53.511 52.037 -0.055 0.000 0.620 3143 A CB -0.552 18.415 19.000 -0.054 0.000 0.819 3143 A HN 0.289 nan 8.150 nan 0.000 0.442 3144 A N -0.076 122.713 122.820 -0.051 0.000 1.902 3144 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 3144 A C 2.107 179.665 177.584 -0.043 0.000 1.181 3144 A CA 1.938 53.948 52.037 -0.045 0.000 0.623 3144 A CB -0.420 18.559 19.000 -0.035 0.000 0.818 3144 A HN 0.540 nan 8.150 nan 0.000 0.443 3145 K N 0.223 120.598 120.400 -0.041 0.000 2.097 3145 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 3145 K C 2.433 179.012 176.600 -0.036 0.000 1.050 3145 K CA 1.444 57.710 56.287 -0.035 0.000 0.938 3145 K CB -0.219 32.261 32.500 -0.032 0.000 0.718 3145 K HN 0.640 nan 8.250 nan 0.000 0.442 3146 S N 1.772 117.446 115.700 -0.043 0.000 2.387 3146 S HA -0.174 4.296 4.470 -0.000 0.000 0.230 3146 S C 1.817 176.386 174.600 -0.052 0.000 1.035 3146 S CA 1.493 59.666 58.200 -0.045 0.000 1.014 3146 S CB -0.644 62.527 63.200 -0.049 0.000 0.836 3146 S HN 0.495 nan 8.310 nan 0.000 0.466 3147 I N -2.477 118.050 120.570 -0.072 0.000 3.904 3147 I HA 0.546 4.716 4.170 -0.000 0.000 0.333 3147 I C 1.096 177.184 176.117 -0.048 0.000 1.361 3147 I CA -0.018 61.224 61.300 -0.096 0.000 1.116 3147 I CB -0.645 37.231 38.000 -0.207 0.000 1.028 3147 I HN 0.337 nan 8.210 nan 0.000 0.398 3148 G N 2.127 110.912 108.800 -0.024 0.000 2.356 3148 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.296 3148 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.296 3148 G C 0.314 175.235 174.900 0.034 0.000 1.022 3148 G CA 0.305 45.406 45.100 0.002 0.000 0.961 3148 G HN 0.958 nan 8.290 nan 0.000 0.510 3149 A N -0.226 122.618 122.820 0.039 0.000 2.316 3149 A HA 0.768 5.088 4.320 -0.000 0.000 0.284 3149 A C 0.855 178.443 177.584 0.007 0.000 1.115 3149 A CA 0.399 52.491 52.037 0.092 0.000 0.812 3149 A CB 0.627 19.723 19.000 0.159 0.000 1.064 3149 A HN 0.801 nan 8.150 nan 0.000 0.489 3150 T N 3.024 117.570 114.554 -0.014 0.000 2.775 3150 T HA 0.333 4.683 4.350 -0.000 0.000 0.281 3150 T C 0.184 174.787 174.700 -0.163 0.000 0.908 3150 T CA 0.594 62.638 62.100 -0.094 0.000 1.123 3150 T CB -0.503 68.323 68.868 -0.070 0.000 0.879 3150 T HN 0.613 nan 8.240 nan 0.000 0.547 3151 T N 4.417 118.838 114.554 -0.223 0.000 2.859 3151 T HA 0.388 4.738 4.350 -0.000 0.000 0.281 3151 T C -0.382 174.088 174.700 -0.384 0.000 1.005 3151 T CA -0.758 61.215 62.100 -0.212 0.000 1.025 3151 T CB 0.894 69.706 68.868 -0.094 0.000 0.977 3151 T HN 0.510 nan 8.240 nan 0.000 0.458 3152 H N 0.953 120.021 119.070 -0.004 0.000 2.589 3152 H HA 0.519 5.075 4.556 -0.000 0.000 0.351 3152 H C -1.036 174.295 175.328 0.005 0.000 1.074 3152 H CA -0.447 55.605 56.048 0.007 0.000 1.203 3152 H CB 1.777 31.527 29.762 -0.021 0.000 1.558 3152 H HN 0.269 nan 8.280 nan 0.000 0.522 3153 V N 2.615 122.603 119.914 0.122 0.000 2.448 3153 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 3153 V C 0.556 176.692 176.094 0.070 0.000 1.025 3153 V CA -0.197 62.144 62.300 0.069 0.000 0.859 3153 V CB 1.440 33.288 31.823 0.042 0.000 0.988 3153 V HN 1.059 nan 8.190 nan 0.000 0.431 3154 G N 3.218 112.046 108.800 0.045 0.000 2.393 3154 G HA2 0.426 4.386 3.960 -0.000 0.000 0.264 3154 G HA3 0.426 4.386 3.960 -0.000 0.000 0.264 3154 G C -1.440 173.463 174.900 0.004 0.000 1.221 3154 G CA -0.418 44.700 45.100 0.031 0.000 0.912 3154 G HN 0.492 nan 8.290 nan 0.000 0.483 3155 V N 0.776 120.682 119.914 -0.013 0.000 2.567 3155 V HA 0.651 4.771 4.120 -0.000 0.000 0.289 3155 V C 0.222 176.265 176.094 -0.085 0.000 1.049 3155 V CA -0.089 62.183 62.300 -0.046 0.000 0.969 3155 V CB 1.348 33.140 31.823 -0.051 0.000 0.995 3155 V HN 0.759 nan 8.190 nan 0.000 0.471 3156 T N 3.381 117.871 114.554 -0.107 0.000 2.841 3156 T HA 0.647 4.997 4.350 -0.000 0.000 0.283 3156 T C -0.115 174.460 174.700 -0.208 0.000 1.000 3156 T CA -0.304 61.712 62.100 -0.139 0.000 0.977 3156 T CB 1.658 70.477 68.868 -0.081 0.000 0.979 3156 T HN 0.910 nan 8.240 nan 0.000 0.446 3157 A N 2.252 124.893 122.820 -0.298 0.000 2.269 3157 A HA 0.612 4.932 4.320 -0.000 0.000 0.302 3157 A C 0.380 177.902 177.584 -0.103 0.000 1.266 3157 A CA -0.432 51.384 52.037 -0.369 0.000 0.894 3157 A CB 0.326 18.924 19.000 -0.669 0.000 1.147 3157 A HN 0.627 nan 8.150 nan 0.000 0.537 3158 S N 2.154 117.802 115.700 -0.086 0.000 2.461 3158 S HA 0.501 4.971 4.470 -0.000 0.000 0.322 3158 S C 0.012 174.614 174.600 0.003 0.000 1.063 3158 S CA -0.321 57.867 58.200 -0.020 0.000 1.120 3158 S CB 0.313 63.497 63.200 -0.027 0.000 0.968 3158 S HN 0.928 nan 8.310 nan 0.000 0.467 3159 S N 3.196 118.898 115.700 0.002 0.000 2.509 3159 S HA 0.354 4.824 4.470 -0.000 0.000 0.297 3159 S C 0.477 175.050 174.600 -0.045 0.000 1.118 3159 S CA -0.619 57.560 58.200 -0.035 0.000 1.074 3159 S CB 1.145 64.257 63.200 -0.146 0.000 1.038 3159 S HN 0.710 nan 8.310 nan 0.000 0.498 3160 D N 1.792 122.173 120.400 -0.032 0.000 2.363 3160 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 3160 D C 0.705 176.983 176.300 -0.037 0.000 0.994 3160 D CA 0.824 54.813 54.000 -0.017 0.000 0.890 3160 D CB 0.183 40.991 40.800 0.014 0.000 0.906 3160 D HN 0.715 nan 8.370 nan 0.000 0.530 3161 T N -3.890 110.605 114.554 -0.098 0.000 2.906 3161 T HA 0.304 4.654 4.350 -0.000 0.000 0.295 3161 T C 0.417 175.042 174.700 -0.125 0.000 1.075 3161 T CA -0.889 61.165 62.100 -0.077 0.000 1.005 3161 T CB 1.285 70.094 68.868 -0.098 0.000 1.136 3161 T HN -0.116 nan 8.240 nan 0.000 0.498 3162 F N -0.074 119.726 119.950 -0.249 0.000 2.473 3162 F HA 0.248 4.775 4.527 0.000 0.000 0.294 3162 F C 0.949 176.397 175.800 -0.587 0.000 1.103 3162 F CA 0.505 58.241 58.000 -0.440 0.000 1.442 3162 F CB -0.001 38.683 39.000 -0.528 0.000 1.097 3162 F HN 0.681 nan 8.300 nan 0.000 0.547 3163 Y N 0.930 121.197 120.300 -0.054 0.000 2.344 3163 Y HA 0.152 4.702 4.550 -0.000 0.000 0.261 3163 Y C -0.393 175.334 175.900 -0.288 0.000 1.080 3163 Y CA 0.504 58.517 58.100 -0.144 0.000 1.151 3163 Y CB -1.947 36.514 38.460 0.001 0.000 1.059 3163 Y HN -0.220 nan 8.280 nan 0.000 0.490 3164 P HA -0.140 nan 4.420 nan 0.000 0.215 3164 P C 1.489 178.490 177.300 -0.498 0.000 1.153 3164 P CA 2.290 65.249 63.100 -0.235 0.000 0.853 3164 P CB -0.254 31.369 31.700 -0.129 0.000 0.788 3165 G N -0.277 108.106 108.800 -0.696 0.000 2.498 3165 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 3165 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 3165 G C 1.369 175.822 174.900 -0.745 0.000 1.119 3165 G CA 0.283 44.685 45.100 -1.163 0.000 0.766 3165 G HN 0.395 nan 8.290 nan 0.000 0.552 3166 Q N -0.669 118.703 119.800 -0.713 0.000 2.172 3166 Q HA 0.198 4.538 4.340 -0.000 0.000 0.217 3166 Q C -0.005 175.691 176.000 -0.508 0.000 0.832 3166 Q CA -0.281 54.888 55.803 -1.057 0.000 1.010 3166 Q CB 0.532 28.515 28.738 -1.258 0.000 1.133 3166 Q HN 0.602 nan 8.270 nan 0.000 0.489 3167 E N 1.713 121.727 120.200 -0.310 0.000 2.228 3167 E HA -0.238 4.112 4.350 -0.000 0.000 0.213 3167 E C -0.975 175.463 176.600 -0.270 0.000 1.282 3167 E CA 0.180 56.441 56.400 -0.231 0.000 0.707 3167 E CB -0.321 29.393 29.700 0.024 0.000 1.150 3167 E HN 0.317 nan 8.360 nan 0.000 0.362 3168 R N 0.330 120.662 120.500 -0.280 0.000 2.265 3168 R HA 0.215 4.555 4.340 -0.000 0.000 0.319 3168 R C 0.166 176.371 176.300 -0.159 0.000 1.006 3168 R CA -0.252 55.785 56.100 -0.104 0.000 0.880 3168 R CB 0.528 30.829 30.300 0.001 0.000 1.077 3168 R HN 0.217 nan 8.270 nan 0.000 0.454 3169 Y N 0.225 120.561 120.300 0.060 0.000 2.458 3169 Y HA -0.009 4.541 4.550 -0.000 0.000 0.254 3169 Y C 0.734 176.658 175.900 0.040 0.000 1.120 3169 Y CA -0.215 57.912 58.100 0.045 0.000 1.282 3169 Y CB 0.509 38.987 38.460 0.030 0.000 1.109 3169 Y HN 0.541 nan 8.280 nan 0.000 0.526 3170 D N 1.524 122.038 120.400 0.190 0.000 2.767 3170 D HA 0.019 4.659 4.640 -0.000 0.000 0.231 3170 D C 0.260 176.607 176.300 0.077 0.000 1.105 3170 D CA 0.308 54.387 54.000 0.132 0.000 1.024 3170 D CB -0.365 40.522 40.800 0.144 0.000 1.123 3170 D HN 0.245 nan 8.370 nan 0.000 0.470 3171 T N -3.761 110.810 114.554 0.028 0.000 2.858 3171 T HA 0.202 4.552 4.350 -0.000 0.000 0.285 3171 T C 0.893 175.585 174.700 -0.013 0.000 1.052 3171 T CA -0.967 61.095 62.100 -0.062 0.000 1.009 3171 T CB 1.167 69.970 68.868 -0.110 0.000 1.241 3171 T HN 0.098 nan 8.240 nan 0.000 0.542 3172 Y N 1.294 121.519 120.300 -0.125 0.000 2.128 3172 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 3172 Y C 2.748 178.624 175.900 -0.039 0.000 1.154 3172 Y CA 2.677 60.731 58.100 -0.076 0.000 1.149 3172 Y CB -0.260 38.148 38.460 -0.088 0.000 0.976 3172 Y HN 0.741 nan 8.280 nan 0.000 0.505 3173 S N -1.150 114.488 115.700 -0.104 0.000 2.458 3173 S HA 0.168 4.638 4.470 -0.000 0.000 0.223 3173 S C 1.870 176.425 174.600 -0.076 0.000 1.019 3173 S CA 0.594 58.703 58.200 -0.152 0.000 0.937 3173 S CB -0.331 62.868 63.200 -0.002 0.000 0.788 3173 S HN 0.959 nan 8.310 nan 0.000 0.511 3174 G N 1.662 110.455 108.800 -0.011 0.000 2.175 3174 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.265 3174 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.265 3174 G C 0.079 175.074 174.900 0.157 0.000 0.979 3174 G CA 0.556 45.702 45.100 0.075 0.000 0.663 3174 G HN 0.866 nan 8.290 nan 0.000 0.533 3175 R N -0.450 120.101 120.500 0.085 0.000 2.540 3175 R HA 0.671 5.011 4.340 -0.000 0.000 0.287 3175 R C -0.953 175.369 176.300 0.037 0.000 0.980 3175 R CA -0.584 55.577 56.100 0.103 0.000 0.966 3175 R CB 1.631 31.968 30.300 0.063 0.000 1.106 3175 R HN 0.141 nan 8.270 nan 0.000 0.480 3176 V N 4.716 124.665 119.914 0.059 0.000 2.525 3176 V HA 0.192 4.312 4.120 -0.000 0.000 0.299 3176 V C -0.038 176.111 176.094 0.091 0.000 1.034 3176 V CA -0.912 61.375 62.300 -0.021 0.000 0.863 3176 V CB 1.659 33.331 31.823 -0.251 0.000 0.999 3176 V HN 0.681 nan 8.190 nan 0.000 0.423 3177 V N 6.007 125.991 119.914 0.118 0.000 2.928 3177 V HA 0.025 4.145 4.120 -0.000 0.000 0.307 3177 V C 1.908 178.071 176.094 0.114 0.000 1.105 3177 V CA 0.878 63.254 62.300 0.126 0.000 1.223 3177 V CB 0.870 32.787 31.823 0.157 0.000 0.930 3177 V HN 0.985 nan 8.190 nan 0.000 0.499 3178 R N 3.872 124.411 120.500 0.064 0.000 2.159 3178 R HA -0.257 4.083 4.340 -0.000 0.000 0.249 3178 R C 2.306 178.590 176.300 -0.027 0.000 1.136 3178 R CA 2.708 58.824 56.100 0.026 0.000 0.951 3178 R CB -0.407 29.897 30.300 0.007 0.000 0.876 3178 R HN 0.841 nan 8.270 nan 0.000 0.440 3179 R N -0.662 119.784 120.500 -0.090 0.000 2.133 3179 R HA -0.186 4.154 4.340 -0.000 0.000 0.247 3179 R C 1.480 177.516 176.300 -0.440 0.000 1.151 3179 R CA 2.180 58.101 56.100 -0.299 0.000 0.971 3179 R CB -0.253 29.783 30.300 -0.439 0.000 0.866 3179 R HN 0.341 nan 8.270 nan 0.000 0.447 3180 F N 0.159 120.126 119.950 0.028 0.000 2.695 3180 F HA 0.266 4.793 4.527 0.000 0.000 0.303 3180 F C 0.604 176.410 175.800 0.009 0.000 1.091 3180 F CA -0.342 57.674 58.000 0.027 0.000 1.300 3180 F CB 0.370 39.389 39.000 0.031 0.000 1.071 3180 F HN -0.203 nan 8.300 nan 0.000 0.578 3181 K N 0.722 121.206 120.400 0.140 0.000 2.412 3181 K HA 0.262 4.582 4.320 -0.000 0.000 0.284 3181 K C 1.158 177.810 176.600 0.086 0.000 1.046 3181 K CA 0.883 57.261 56.287 0.152 0.000 0.999 3181 K CB 0.176 32.753 32.500 0.128 0.000 0.941 3181 K HN 0.371 nan 8.250 nan 0.000 0.474 3182 G N 2.304 111.176 108.800 0.120 0.000 2.162 3182 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 3182 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 3182 G C 0.792 175.658 174.900 -0.056 0.000 0.976 3182 G CA 0.868 45.990 45.100 0.037 0.000 0.655 3182 G HN 0.732 nan 8.290 nan 0.000 0.533 3183 S N -0.724 114.948 115.700 -0.047 0.000 2.406 3183 S HA 0.044 4.514 4.470 -0.000 0.000 0.228 3183 S C 2.245 176.648 174.600 -0.329 0.000 1.020 3183 S CA 1.610 59.642 58.200 -0.279 0.000 0.965 3183 S CB -0.248 62.944 63.200 -0.013 0.000 0.798 3183 S HN 0.691 nan 8.310 nan 0.000 0.488 3184 M N 1.423 121.072 119.600 0.082 0.000 2.117 3184 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 3184 M C 2.450 178.798 176.300 0.080 0.000 1.065 3184 M CA 1.933 57.375 55.300 0.236 0.000 1.114 3184 M CB -0.227 32.563 32.600 0.317 0.000 1.361 3184 M HN 0.321 nan 8.290 nan 0.000 0.408 3185 E N 0.706 120.916 120.200 0.016 0.000 2.110 3185 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 3185 E C 1.566 178.132 176.600 -0.056 0.000 0.988 3185 E CA 1.721 58.118 56.400 -0.004 0.000 0.804 3185 E CB -0.181 29.514 29.700 -0.009 0.000 0.745 3185 E HN 0.684 nan 8.360 nan 0.000 0.458 3186 E N -0.502 119.588 120.200 -0.184 0.000 2.051 3186 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 3186 E C 2.119 178.649 176.600 -0.117 0.000 0.991 3186 E CA 1.397 57.643 56.400 -0.257 0.000 0.799 3186 E CB -0.388 28.994 29.700 -0.530 0.000 0.748 3186 E HN 0.433 nan 8.360 nan 0.000 0.449 3187 W N 1.488 122.792 121.300 0.006 0.000 2.363 3187 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 3187 W C 2.500 178.985 176.519 -0.057 0.000 1.212 3187 W CA 0.245 57.566 57.345 -0.040 0.000 1.260 3187 W CB -0.117 29.281 29.460 -0.105 0.000 1.131 3187 W HN 0.124 nan 8.180 nan 0.000 0.530 3188 Q N 0.364 120.259 119.800 0.159 0.000 2.050 3188 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 3188 Q C 2.519 178.555 176.000 0.060 0.000 0.980 3188 Q CA 1.728 57.579 55.803 0.080 0.000 0.840 3188 Q CB -0.667 28.104 28.738 0.054 0.000 0.898 3188 Q HN 0.313 nan 8.270 nan 0.000 0.424 3189 A N 0.560 123.407 122.820 0.044 0.000 2.019 3189 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 3189 A C 1.842 179.453 177.584 0.044 0.000 1.164 3189 A CA 1.160 53.213 52.037 0.027 0.000 0.644 3189 A CB -0.360 18.643 19.000 0.005 0.000 0.805 3189 A HN 0.309 nan 8.150 nan 0.000 0.449 3190 M N -1.310 118.341 119.600 0.085 0.000 2.561 3190 M HA 0.168 4.648 4.480 -0.000 0.000 0.238 3190 M C 1.341 177.688 176.300 0.079 0.000 1.131 3190 M CA 0.720 56.080 55.300 0.101 0.000 1.046 3190 M CB 0.211 32.923 32.600 0.187 0.000 1.532 3190 M HN 0.610 nan 8.290 nan 0.000 0.497 3191 G N 0.608 109.445 108.800 0.062 0.000 2.159 3191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 3191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 3191 G C 0.123 175.040 174.900 0.028 0.000 0.977 3191 G CA -0.124 45.000 45.100 0.040 0.000 0.652 3191 G HN 0.320 nan 8.290 nan 0.000 0.531 3192 V N 1.829 121.761 119.914 0.030 0.000 2.673 3192 V HA 0.173 4.293 4.120 -0.000 0.000 0.303 3192 V C 1.868 177.921 176.094 -0.068 0.000 1.046 3192 V CA 1.238 63.512 62.300 -0.044 0.000 1.126 3192 V CB 1.157 32.923 31.823 -0.095 0.000 0.934 3192 V HN 0.403 nan 8.190 nan 0.000 0.487 3193 M N 3.135 122.682 119.600 -0.088 0.000 2.287 3193 M HA 0.111 4.591 4.480 -0.000 0.000 0.266 3193 M C 0.687 176.906 176.300 -0.136 0.000 1.079 3193 M CA 1.012 56.255 55.300 -0.095 0.000 1.146 3193 M CB -0.042 32.514 32.600 -0.073 0.000 1.374 3193 M HN 0.955 nan 8.290 nan 0.000 0.435 3194 N N -1.701 116.894 118.700 -0.175 0.000 3.179 3194 N HA 0.205 4.945 4.740 -0.000 0.000 0.250 3194 N C -1.908 173.463 175.510 -0.232 0.000 1.507 3194 N CA -0.663 52.285 53.050 -0.171 0.000 0.883 3194 N CB 1.264 39.706 38.487 -0.075 0.000 1.435 3194 N HN -0.094 nan 8.380 nan 0.000 0.532 3195 Y N -0.541 119.706 120.300 -0.088 0.000 2.446 3195 Y HA 0.535 5.085 4.550 -0.000 0.000 0.345 3195 Y C 0.029 175.870 175.900 -0.100 0.000 0.984 3195 Y CA -0.206 57.825 58.100 -0.115 0.000 1.058 3195 Y CB 1.769 40.144 38.460 -0.143 0.000 1.220 3195 Y HN 0.832 nan 8.280 nan 0.000 0.455 3196 E N -0.147 120.112 120.200 0.098 0.000 2.425 3196 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 3196 E C -1.293 175.318 176.600 0.019 0.000 1.061 3196 E CA -0.764 55.659 56.400 0.039 0.000 0.877 3196 E CB 1.148 30.863 29.700 0.025 0.000 1.590 3196 E HN 0.446 nan 8.360 nan 0.000 0.462 3197 M N -0.358 119.250 119.600 0.014 0.000 2.511 3197 M HA 0.362 4.842 4.480 -0.000 0.000 0.387 3197 M C -0.285 176.015 176.300 0.001 0.000 1.112 3197 M CA 0.151 55.453 55.300 0.003 0.000 0.921 3197 M CB 0.714 33.319 32.600 0.010 0.000 1.501 3197 M HN 0.531 nan 8.290 nan 0.000 0.538 3198 E N -0.759 119.441 120.200 -0.000 0.000 2.535 3198 E HA 0.066 4.416 4.350 -0.000 0.000 0.216 3198 E C 1.812 178.401 176.600 -0.018 0.000 0.845 3198 E CA 0.634 57.030 56.400 -0.007 0.000 1.306 3198 E CB 0.350 30.049 29.700 -0.001 0.000 1.291 3198 E HN 0.315 nan 8.360 nan 0.000 0.635 3199 S N 1.084 116.775 115.700 -0.015 0.000 2.383 3199 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 3199 S C 2.227 176.812 174.600 -0.024 0.000 1.030 3199 S CA 1.120 59.308 58.200 -0.021 0.000 1.002 3199 S CB -0.374 62.816 63.200 -0.017 0.000 0.829 3199 S HN 0.240 nan 8.310 nan 0.000 0.467 3200 A N 1.717 124.527 122.820 -0.018 0.000 1.883 3200 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 3200 A C 2.466 180.045 177.584 -0.009 0.000 1.186 3200 A CA 2.200 54.234 52.037 -0.005 0.000 0.624 3200 A CB -1.697 17.306 19.000 0.005 0.000 0.822 3200 A HN 0.582 nan 8.150 nan 0.000 0.444 3201 T N -0.060 114.480 114.554 -0.023 0.000 2.737 3201 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 3201 T C 1.874 176.483 174.700 -0.152 0.000 1.038 3201 T CA 1.459 63.529 62.100 -0.051 0.000 1.144 3201 T CB -0.413 68.436 68.868 -0.032 0.000 0.866 3201 T HN 0.342 nan 8.240 nan 0.000 0.434 3202 L N 1.152 122.295 121.223 -0.133 0.000 1.989 3202 L HA -0.036 4.304 4.340 -0.000 0.000 0.211 3202 L C 2.202 178.970 176.870 -0.169 0.000 1.071 3202 L CA 1.745 56.475 54.840 -0.183 0.000 0.749 3202 L CB -0.725 41.266 42.059 -0.114 0.000 0.890 3202 L HN 0.246 nan 8.230 nan 0.000 0.431 3203 L N -1.318 119.856 121.223 -0.082 0.000 2.046 3203 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 3203 L C 2.367 179.229 176.870 -0.012 0.000 1.077 3203 L CA 1.729 56.551 54.840 -0.031 0.000 0.747 3203 L CB -1.202 40.862 42.059 0.008 0.000 0.896 3203 L HN 0.318 nan 8.230 nan 0.000 0.432 3204 T N 0.585 115.129 114.554 -0.017 0.000 2.777 3204 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 3204 T C 1.863 176.467 174.700 -0.161 0.000 1.040 3204 T CA 1.831 63.943 62.100 0.021 0.000 1.141 3204 T CB -0.222 68.683 68.868 0.062 0.000 0.868 3204 T HN 0.444 nan 8.240 nan 0.000 0.444 3205 M N 0.082 119.445 119.600 -0.395 0.000 2.229 3205 M HA 0.008 4.488 4.480 -0.000 0.000 0.264 3205 M C 2.180 178.211 176.300 -0.448 0.000 1.063 3205 M CA 1.426 56.254 55.300 -0.787 0.000 1.114 3205 M CB -0.996 30.632 32.600 -1.620 0.000 1.387 3205 M HN 0.169 nan 8.290 nan 0.000 0.420 3206 C N 1.268 120.391 119.300 -0.294 0.000 2.500 3206 C HA 0.218 4.678 4.460 -0.000 0.000 0.279 3206 C C 3.260 178.231 174.990 -0.032 0.000 1.288 3206 C CA 0.921 59.844 59.018 -0.157 0.000 1.710 3206 C CB -1.006 26.665 27.740 -0.115 0.000 2.052 3206 C HN 0.757 nan 8.230 nan 0.000 0.488 3207 A N 1.028 123.868 122.820 0.033 0.000 2.070 3207 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 3207 A C 2.134 179.824 177.584 0.177 0.000 1.159 3207 A CA 2.050 54.185 52.037 0.163 0.000 0.656 3207 A CB -0.563 18.615 19.000 0.297 0.000 0.800 3207 A HN 0.708 nan 8.150 nan 0.000 0.453 3208 S N -1.738 113.937 115.700 -0.042 0.000 2.575 3208 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 3208 S C 0.936 175.486 174.600 -0.083 0.000 0.966 3208 S CA 0.258 58.325 58.200 -0.222 0.000 0.911 3208 S CB 0.035 62.882 63.200 -0.589 0.000 0.780 3208 S HN 0.644 nan 8.310 nan 0.000 0.514 3209 Q N 0.275 120.055 119.800 -0.033 0.000 2.086 3209 Q HA 0.358 4.698 4.340 -0.000 0.000 0.220 3209 Q C 0.698 176.716 176.000 0.030 0.000 0.792 3209 Q CA 0.040 55.843 55.803 0.000 0.000 1.062 3209 Q CB 1.034 29.767 28.738 -0.010 0.000 1.198 3209 Q HN 0.616 nan 8.270 nan 0.000 0.466 3210 G N 1.422 110.250 108.800 0.047 0.000 2.153 3210 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.252 3210 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.252 3210 G C -0.049 174.895 174.900 0.073 0.000 0.994 3210 G CA 0.186 45.323 45.100 0.062 0.000 0.698 3210 G HN 0.272 nan 8.290 nan 0.000 0.521 3211 L N -0.275 120.994 121.223 0.077 0.000 2.334 3211 L HA 0.631 4.971 4.340 -0.000 0.000 0.275 3211 L C 0.975 177.923 176.870 0.130 0.000 1.036 3211 L CA -1.105 53.812 54.840 0.129 0.000 0.807 3211 L CB 1.258 43.412 42.059 0.158 0.000 1.231 3211 L HN 0.057 nan 8.230 nan 0.000 0.438 3212 R N 1.873 122.469 120.500 0.159 0.000 2.312 3212 R HA 0.755 5.095 4.340 -0.000 0.000 0.311 3212 R C -0.740 175.666 176.300 0.176 0.000 1.004 3212 R CA -0.503 55.675 56.100 0.131 0.000 0.902 3212 R CB 1.587 31.940 30.300 0.089 0.000 1.073 3212 R HN 0.702 nan 8.270 nan 0.000 0.457 3213 A N 1.507 124.401 122.820 0.123 0.000 2.449 3213 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 3213 A C -0.702 176.924 177.584 0.069 0.000 1.048 3213 A CA -0.653 51.456 52.037 0.119 0.000 0.708 3213 A CB 2.151 21.191 19.000 0.067 0.000 1.274 3213 A HN 0.765 nan 8.150 nan 0.000 0.410 3214 G N -0.198 108.640 108.800 0.063 0.000 2.569 3214 G HA2 0.694 4.654 3.960 -0.000 0.000 0.300 3214 G HA3 0.694 4.654 3.960 -0.000 0.000 0.300 3214 G C -1.107 173.810 174.900 0.028 0.000 1.269 3214 G CA -0.589 44.529 45.100 0.030 0.000 0.959 3214 G HN 1.170 nan 8.290 nan 0.000 0.478 3215 M N 1.627 121.235 119.600 0.013 0.000 2.224 3215 M HA 0.662 5.142 4.480 -0.000 0.000 0.281 3215 M C -1.869 174.434 176.300 0.006 0.000 1.025 3215 M CA -0.726 54.581 55.300 0.011 0.000 0.954 3215 M CB 1.992 34.596 32.600 0.007 0.000 1.639 3215 M HN 0.696 nan 8.290 nan 0.000 0.461 3216 V N 4.300 124.219 119.914 0.008 0.000 2.789 3216 V HA 1.047 5.167 4.120 -0.000 0.000 0.311 3216 V C -1.590 174.511 176.094 0.011 0.000 1.073 3216 V CA 0.152 62.456 62.300 0.006 0.000 0.921 3216 V CB 1.878 33.702 31.823 0.002 0.000 1.009 3216 V HN 1.194 nan 8.190 nan 0.000 0.426 3217 A N 3.888 126.716 122.820 0.013 0.000 2.539 3217 A HA 0.923 5.243 4.320 -0.000 0.000 0.296 3217 A C -0.241 177.355 177.584 0.020 0.000 1.073 3217 A CA -0.183 51.864 52.037 0.016 0.000 0.700 3217 A CB 1.924 20.932 19.000 0.013 0.000 1.296 3217 A HN 1.601 nan 8.150 nan 0.000 0.405 3218 G N 0.112 108.924 108.800 0.020 0.000 2.343 3218 G HA2 0.523 4.483 3.960 -0.000 0.000 0.319 3218 G HA3 0.523 4.483 3.960 -0.000 0.000 0.319 3218 G C -0.461 174.448 174.900 0.015 0.000 1.126 3218 G CA -0.375 44.738 45.100 0.021 0.000 0.889 3218 G HN 0.911 nan 8.290 nan 0.000 0.457 3219 V N 4.039 123.960 119.914 0.012 0.000 2.446 3219 V HA 0.034 4.154 4.120 -0.000 0.000 0.276 3219 V C 1.477 177.574 176.094 0.005 0.000 1.030 3219 V CA 0.277 62.580 62.300 0.005 0.000 1.033 3219 V CB 0.295 32.117 31.823 -0.002 0.000 0.993 3219 V HN 0.763 nan 8.190 nan 0.000 0.477 3220 I N 3.408 123.986 120.570 0.012 0.000 3.854 3220 I HA 0.459 4.629 4.170 -0.000 0.000 0.312 3220 I C 0.428 176.556 176.117 0.018 0.000 1.273 3220 I CA 0.469 61.778 61.300 0.015 0.000 1.298 3220 I CB 0.873 38.889 38.000 0.025 0.000 1.071 3220 I HN 0.438 nan 8.210 nan 0.000 0.428 3221 V N 1.263 121.187 119.914 0.017 0.000 3.147 3221 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 3221 V C -1.890 174.209 176.094 0.009 0.000 1.302 3221 V CA -0.640 61.670 62.300 0.017 0.000 1.015 3221 V CB 2.358 34.198 31.823 0.029 0.000 1.086 3221 V HN 0.362 nan 8.190 nan 0.000 0.437 3222 N N 4.325 123.030 118.700 0.009 0.000 2.524 3222 N HA 0.364 5.104 4.740 -0.000 0.000 0.261 3222 N C 0.729 176.251 175.510 0.020 0.000 0.998 3222 N CA -0.594 52.459 53.050 0.005 0.000 0.915 3222 N CB 1.563 40.047 38.487 -0.005 0.000 1.187 3222 N HN 0.633 nan 8.380 nan 0.000 0.507 3223 R N 0.434 120.954 120.500 0.033 0.000 2.261 3223 R HA -0.076 4.264 4.340 -0.000 0.000 0.236 3223 R C 0.930 177.262 176.300 0.052 0.000 1.141 3223 R CA 0.758 56.889 56.100 0.052 0.000 1.001 3223 R CB -0.873 29.483 30.300 0.094 0.000 0.866 3223 R HN 0.698 nan 8.270 nan 0.000 0.468 3235 K N 0.760 121.146 120.400 -0.023 0.000 2.116 3235 K HA 0.056 4.376 4.320 -0.000 0.000 0.203 3235 K C 1.303 177.890 176.600 -0.021 0.000 1.052 3235 K CA 1.574 57.850 56.287 -0.018 0.000 0.952 3235 K CB -0.260 32.231 32.500 -0.015 0.000 0.729 3235 K HN 0.654 nan 8.250 nan 0.000 0.446 3236 Q N 1.003 120.780 119.800 -0.040 0.000 2.518 3236 Q HA -0.026 4.314 4.340 -0.000 0.000 0.217 3236 Q C 0.478 176.429 176.000 -0.083 0.000 0.974 3236 Q CA 0.445 56.214 55.803 -0.056 0.000 0.971 3236 Q CB 0.094 28.765 28.738 -0.112 0.000 0.988 3236 Q HN 0.327 nan 8.270 nan 0.000 0.536 3237 T N -0.326 114.201 114.554 -0.044 0.000 2.739 3237 T HA -0.059 4.291 4.350 -0.000 0.000 0.249 3237 T C 1.316 176.029 174.700 0.022 0.000 1.050 3237 T CA 0.530 62.614 62.100 -0.026 0.000 1.165 3237 T CB -0.044 68.813 68.868 -0.018 0.000 0.872 3237 T HN 0.284 nan 8.240 nan 0.000 0.411 3238 E N 1.695 121.904 120.200 0.015 0.000 2.070 3238 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 3238 E C 2.686 179.309 176.600 0.038 0.000 1.004 3238 E CA 1.736 58.148 56.400 0.020 0.000 0.805 3238 E CB -0.453 29.249 29.700 0.004 0.000 0.744 3238 E HN 0.578 nan 8.360 nan 0.000 0.451 3239 S N 0.554 116.283 115.700 0.048 0.000 2.365 3239 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 3239 S C 1.961 176.626 174.600 0.108 0.000 1.039 3239 S CA 1.706 59.945 58.200 0.065 0.000 1.033 3239 S CB -0.682 62.565 63.200 0.079 0.000 0.887 3239 S HN 0.273 nan 8.310 nan 0.000 0.447 3240 H N 2.177 121.236 119.070 -0.019 0.000 2.321 3240 H HA 0.207 4.763 4.556 -0.000 0.000 0.300 3240 H C 2.552 177.868 175.328 -0.019 0.000 1.087 3240 H CA 1.478 57.515 56.048 -0.019 0.000 1.319 3240 H CB -0.931 28.821 29.762 -0.017 0.000 1.379 3240 H HN 0.570 nan 8.280 nan 0.000 0.501 3241 A N -0.097 122.786 122.820 0.104 0.000 1.902 3241 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 3241 A C 2.667 180.257 177.584 0.010 0.000 1.181 3241 A CA 1.707 53.769 52.037 0.042 0.000 0.623 3241 A CB -0.845 18.176 19.000 0.036 0.000 0.818 3241 A HN 0.258 nan 8.150 nan 0.000 0.443 3242 V N 0.396 120.315 119.914 0.008 0.000 2.343 3242 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 3242 V C 2.424 178.502 176.094 -0.027 0.000 1.051 3242 V CA 2.337 64.630 62.300 -0.011 0.000 1.036 3242 V CB -0.730 31.084 31.823 -0.016 0.000 0.654 3242 V HN 0.547 nan 8.190 nan 0.000 0.451 3243 K N -0.140 120.236 120.400 -0.039 0.000 2.057 3243 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 3243 K C 2.094 178.651 176.600 -0.070 0.000 1.049 3243 K CA 1.581 57.826 56.287 -0.069 0.000 0.931 3243 K CB -0.327 32.099 32.500 -0.123 0.000 0.714 3243 K HN 0.385 nan 8.250 nan 0.000 0.440 3244 I N 0.646 121.175 120.570 -0.068 0.000 2.127 3244 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 3244 I C 2.449 178.542 176.117 -0.041 0.000 1.075 3244 I CA 1.016 62.282 61.300 -0.058 0.000 1.334 3244 I CB -0.316 37.658 38.000 -0.043 0.000 1.040 3244 I HN -0.002 nan 8.210 nan 0.000 0.405 3245 V N 0.421 120.318 119.914 -0.029 0.000 2.407 3245 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 3245 V C 2.355 178.434 176.094 -0.026 0.000 1.055 3245 V CA 1.676 63.963 62.300 -0.022 0.000 1.049 3245 V CB 0.106 31.923 31.823 -0.010 0.000 0.662 3245 V HN 0.222 nan 8.190 nan 0.000 0.455 3246 V N -0.191 119.705 119.914 -0.030 0.000 2.358 3246 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 3246 V C 2.682 178.756 176.094 -0.034 0.000 1.047 3246 V CA 2.082 64.364 62.300 -0.030 0.000 1.035 3246 V CB -0.640 31.163 31.823 -0.033 0.000 0.658 3246 V HN 0.540 nan 8.190 nan 0.000 0.452 3247 E N 0.295 120.470 120.200 -0.041 0.000 2.047 3247 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 3247 E C 2.385 178.961 176.600 -0.040 0.000 0.987 3247 E CA 1.505 57.879 56.400 -0.043 0.000 0.799 3247 E CB -0.489 29.179 29.700 -0.053 0.000 0.752 3247 E HN 0.532 nan 8.360 nan 0.000 0.449 3248 A N 1.470 124.266 122.820 -0.041 0.000 1.883 3248 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 3248 A C 2.449 180.011 177.584 -0.036 0.000 1.186 3248 A CA 2.460 54.472 52.037 -0.041 0.000 0.624 3248 A CB -0.764 18.213 19.000 -0.040 0.000 0.822 3248 A HN 0.289 nan 8.150 nan 0.000 0.444 3249 A N -0.272 122.529 122.820 -0.032 0.000 1.917 3249 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 3249 A C 2.214 179.780 177.584 -0.030 0.000 1.182 3249 A CA 1.791 53.809 52.037 -0.030 0.000 0.633 3249 A CB -0.547 18.436 19.000 -0.028 0.000 0.819 3249 A HN 0.585 nan 8.150 nan 0.000 0.448 3250 R N -0.691 119.792 120.500 -0.029 0.000 2.117 3250 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 3250 R C 2.150 178.435 176.300 -0.026 0.000 1.143 3250 R CA 1.700 57.784 56.100 -0.026 0.000 0.968 3250 R CB -0.280 30.004 30.300 -0.026 0.000 0.863 3250 R HN 0.555 nan 8.270 nan 0.000 0.444 3251 R N 0.196 120.678 120.500 -0.029 0.000 2.299 3251 R HA 0.044 4.384 4.340 -0.000 0.000 0.197 3251 R C 1.440 177.723 176.300 -0.028 0.000 0.971 3251 R CA 0.555 56.637 56.100 -0.029 0.000 1.030 3251 R CB 0.146 30.425 30.300 -0.036 0.000 0.932 3251 R HN 0.230 nan 8.270 nan 0.000 0.477 3252 L N 0.493 121.698 121.223 -0.029 0.000 2.693 3252 L HA 0.223 4.564 4.340 -0.000 0.000 0.235 3252 L C 0.618 177.472 176.870 -0.026 0.000 1.127 3252 L CA -0.186 54.638 54.840 -0.026 0.000 0.914 3252 L CB 0.149 42.190 42.059 -0.030 0.000 1.193 3252 L HN 0.026 nan 8.230 nan 0.000 0.502 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 -0.023 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502