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 1y1s_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 TQQEIPNAET 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 0.000 174.601 174.600 0.002 0.000 1.055 3004 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3004 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3005 D N 3.646 124.056 120.400 0.015 0.000 2.120 3005 D HA 0.004 4.644 4.640 -0.000 0.000 0.216 3005 D C 1.292 177.620 176.300 0.047 0.000 0.999 3005 D CA 1.826 55.843 54.000 0.029 0.000 0.903 3005 D CB -1.185 39.631 40.800 0.027 0.000 1.104 3005 D HN 0.749 nan 8.370 nan 0.000 0.466 3006 V N -0.062 119.882 119.914 0.050 0.000 2.752 3006 V HA -0.131 3.989 4.120 -0.000 0.000 0.306 3006 V C 1.364 177.510 176.094 0.088 0.000 1.099 3006 V CA -0.282 62.066 62.300 0.080 0.000 1.240 3006 V CB -0.163 31.698 31.823 0.063 0.000 0.887 3006 V HN 0.119 nan 8.190 nan 0.000 0.499 3007 F N 3.436 123.363 119.950 -0.039 0.000 2.126 3007 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 3007 F C 1.942 177.599 175.800 -0.238 0.000 1.096 3007 F CA 2.620 60.534 58.000 -0.144 0.000 1.255 3007 F CB -0.182 38.712 39.000 -0.178 0.000 0.997 3007 F HN 0.832 nan 8.300 nan 0.000 0.479 3008 H N -1.811 117.214 119.070 -0.075 0.000 2.406 3008 H HA 0.127 4.683 4.556 -0.000 0.000 0.304 3008 H C 1.881 177.170 175.328 -0.064 0.000 1.042 3008 H CA 1.008 56.979 56.048 -0.129 0.000 1.360 3008 H CB -0.453 29.290 29.762 -0.032 0.000 1.448 3008 H HN 0.080 nan 8.280 nan 0.000 0.553 3009 L N 0.038 121.295 121.223 0.056 0.000 2.141 3009 L HA 0.079 4.418 4.340 -0.000 0.000 0.209 3009 L C 1.391 178.374 176.870 0.187 0.000 1.094 3009 L CA 1.559 56.467 54.840 0.113 0.000 0.763 3009 L CB -0.834 41.240 42.059 0.025 0.000 0.908 3009 L HN 0.570 nan 8.230 nan 0.000 0.437 3010 G N -0.042 108.777 108.800 0.032 0.000 2.314 3010 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.292 3010 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.292 3010 G C -0.087 174.864 174.900 0.085 0.000 1.059 3010 G CA 0.315 45.424 45.100 0.014 0.000 0.982 3010 G HN 0.253 nan 8.290 nan 0.000 0.505 3011 L N -0.368 120.886 121.223 0.052 0.000 2.333 3011 L HA 0.876 5.216 4.340 -0.000 0.000 0.263 3011 L C 0.765 177.650 176.870 0.025 0.000 1.014 3011 L CA -0.572 54.291 54.840 0.039 0.000 0.820 3011 L CB 2.458 44.541 42.059 0.040 0.000 1.352 3011 L HN 0.410 nan 8.230 nan 0.000 0.421 3012 T N -3.661 110.903 114.554 0.016 0.000 2.940 3012 T HA 0.390 4.740 4.350 -0.000 0.000 0.288 3012 T C 0.692 175.397 174.700 0.009 0.000 1.045 3012 T CA -0.880 61.228 62.100 0.012 0.000 1.018 3012 T CB 2.036 70.908 68.868 0.007 0.000 1.151 3012 T HN 0.385 nan 8.240 nan 0.000 0.529 3013 K N 0.543 120.948 120.400 0.009 0.000 2.032 3013 K HA -0.133 4.187 4.320 -0.000 0.000 0.209 3013 K C 2.089 178.689 176.600 0.001 0.000 1.048 3013 K CA 1.325 57.616 56.287 0.006 0.000 0.927 3013 K CB -0.587 31.917 32.500 0.007 0.000 0.712 3013 K HN 0.573 nan 8.250 nan 0.000 0.441 3014 N N 1.501 120.201 118.700 -0.001 0.000 2.137 3014 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 3014 N C 1.199 176.704 175.510 -0.008 0.000 1.017 3014 N CA 1.336 54.384 53.050 -0.005 0.000 0.859 3014 N CB -0.140 38.343 38.487 -0.005 0.000 1.002 3014 N HN 0.166 nan 8.380 nan 0.000 0.428 3015 D N 0.409 120.804 120.400 -0.009 0.000 2.144 3015 D HA -0.106 4.533 4.640 -0.000 0.000 0.199 3015 D C 1.930 178.222 176.300 -0.013 0.000 0.984 3015 D CA 0.504 54.495 54.000 -0.015 0.000 0.834 3015 D CB -0.214 40.578 40.800 -0.014 0.000 0.955 3015 D HN 0.180 nan 8.370 nan 0.000 0.465 3016 L N -0.335 120.883 121.223 -0.007 0.000 2.141 3016 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 3016 L C 0.912 177.776 176.870 -0.010 0.000 1.094 3016 L CA 0.768 55.603 54.840 -0.008 0.000 0.763 3016 L CB -0.637 41.415 42.059 -0.011 0.000 0.908 3016 L HN 0.013 nan 8.230 nan 0.000 0.437 3017 Q N -0.599 119.196 119.800 -0.009 0.000 2.493 3017 Q HA -0.173 4.167 4.340 -0.000 0.000 0.278 3017 Q C 0.948 176.942 176.000 -0.009 0.000 1.216 3017 Q CA 0.929 56.726 55.803 -0.009 0.000 0.875 3017 Q CB -1.551 27.182 28.738 -0.008 0.000 1.262 3017 Q HN 0.605 nan 8.270 nan 0.000 0.468 3018 G N -2.718 106.076 108.800 -0.010 0.000 2.176 3018 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.253 3018 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.253 3018 G C 0.329 175.218 174.900 -0.018 0.000 0.979 3018 G CA 0.274 45.367 45.100 -0.011 0.000 0.641 3018 G HN 1.470 nan 8.290 nan 0.000 0.530 3019 A N -0.159 122.647 122.820 -0.023 0.000 2.565 3019 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 3019 A C 1.272 178.823 177.584 -0.054 0.000 1.053 3019 A CA 1.376 53.391 52.037 -0.037 0.000 0.755 3019 A CB 0.249 19.226 19.000 -0.039 0.000 0.980 3019 A HN 0.454 nan 8.150 nan 0.000 0.506 3020 Q N 0.882 120.642 119.800 -0.067 0.000 2.353 3020 Q HA 0.256 4.596 4.340 -0.000 0.000 0.240 3020 Q C -0.060 175.851 176.000 -0.148 0.000 0.868 3020 Q CA 0.207 55.961 55.803 -0.082 0.000 0.944 3020 Q CB 0.655 29.363 28.738 -0.050 0.000 1.104 3020 Q HN 0.749 nan 8.270 nan 0.000 0.531 3021 L N 0.464 121.594 121.223 -0.155 0.000 2.386 3021 L HA 0.792 5.132 4.340 -0.000 0.000 0.271 3021 L C -1.726 175.009 176.870 -0.225 0.000 0.993 3021 L CA -0.628 54.084 54.840 -0.214 0.000 0.819 3021 L CB 1.840 43.824 42.059 -0.125 0.000 1.294 3021 L HN -0.077 nan 8.230 nan 0.000 0.414 3022 A N 5.303 127.924 122.820 -0.332 0.000 2.435 3022 A HA 0.730 5.050 4.320 -0.000 0.000 0.304 3022 A C -1.137 176.377 177.584 -0.116 0.000 1.064 3022 A CA -0.619 51.288 52.037 -0.218 0.000 0.727 3022 A CB 1.451 20.294 19.000 -0.262 0.000 1.284 3022 A HN 0.684 nan 8.150 nan 0.000 0.415 3023 I N 2.160 122.709 120.570 -0.035 0.000 2.321 3023 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 3023 I C -0.264 175.881 176.117 0.047 0.000 0.998 3023 I CA -0.743 60.560 61.300 0.006 0.000 1.227 3023 I CB 1.813 39.810 38.000 -0.004 0.000 1.368 3023 I HN 0.462 nan 8.210 nan 0.000 0.466 3024 V N 5.839 125.801 119.914 0.080 0.000 2.250 3024 V HA 0.493 4.613 4.120 -0.000 0.000 0.268 3024 V C -2.442 173.698 176.094 0.077 0.000 1.043 3024 V CA -1.814 60.550 62.300 0.106 0.000 0.814 3024 V CB 0.198 32.120 31.823 0.166 0.000 1.072 3024 V HN 0.470 nan 8.190 nan 0.000 0.451 3025 P HA 0.319 nan 4.420 nan 0.000 0.277 3025 P C 0.908 178.236 177.300 0.048 0.000 1.271 3025 P CA 0.247 63.370 63.100 0.037 0.000 0.795 3025 P CB 1.812 33.521 31.700 0.015 0.000 1.101 3026 G N -0.651 108.168 108.800 0.032 0.000 2.459 3026 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.213 3026 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.213 3026 G C 0.389 175.297 174.900 0.012 0.000 1.155 3026 G CA 0.355 45.472 45.100 0.029 0.000 0.811 3026 G HN 0.488 nan 8.290 nan 0.000 0.534 3027 D N 0.491 120.893 120.400 0.003 0.000 2.277 3027 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 3027 D C -1.535 174.760 176.300 -0.007 0.000 1.134 3027 D CA -1.967 52.027 54.000 -0.011 0.000 0.863 3027 D CB 2.154 42.944 40.800 -0.017 0.000 1.143 3027 D HN -0.066 nan 8.370 nan 0.000 0.458 3028 P HA -0.076 nan 4.420 nan 0.000 0.222 3028 P C 0.560 177.859 177.300 -0.002 0.000 1.147 3028 P CA 0.978 64.082 63.100 0.007 0.000 0.790 3028 P CB 0.340 32.037 31.700 -0.005 0.000 0.780 3029 E N -1.009 119.179 120.200 -0.021 0.000 2.358 3029 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 3029 E C 2.053 178.613 176.600 -0.068 0.000 1.010 3029 E CA 0.274 56.651 56.400 -0.038 0.000 0.856 3029 E CB -0.188 29.492 29.700 -0.033 0.000 0.795 3029 E HN 0.202 nan 8.360 nan 0.000 0.504 3030 R N 0.724 121.189 120.500 -0.058 0.000 2.200 3030 R HA -0.029 4.311 4.340 -0.000 0.000 0.208 3030 R C 2.066 178.297 176.300 -0.114 0.000 1.033 3030 R CA 0.204 56.260 56.100 -0.074 0.000 1.000 3030 R CB 0.173 30.448 30.300 -0.043 0.000 0.906 3030 R HN 0.002 nan 8.270 nan 0.000 0.462 3031 V N 1.562 121.412 119.914 -0.108 0.000 2.231 3031 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 3031 V C 2.327 178.181 176.094 -0.401 0.000 1.054 3031 V CA 2.398 64.608 62.300 -0.150 0.000 1.015 3031 V CB -0.654 31.148 31.823 -0.034 0.000 0.638 3031 V HN 0.452 nan 8.190 nan 0.000 0.444 3032 E N 1.124 120.967 120.200 -0.595 0.000 2.049 3032 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 3032 E C 2.044 178.296 176.600 -0.580 0.000 1.007 3032 E CA 2.055 57.871 56.400 -0.974 0.000 0.809 3032 E CB -0.512 28.769 29.700 -0.699 0.000 0.749 3032 E HN 0.582 nan 8.360 nan 0.000 0.450 3033 K N -0.048 120.153 120.400 -0.332 0.000 2.113 3033 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 3033 K C 2.310 178.802 176.600 -0.180 0.000 1.047 3033 K CA 1.814 57.974 56.287 -0.212 0.000 0.928 3033 K CB -0.321 32.098 32.500 -0.136 0.000 0.716 3033 K HN 0.304 nan 8.250 nan 0.000 0.446 3034 I N 0.608 121.070 120.570 -0.180 0.000 2.277 3034 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 3034 I C 2.517 178.560 176.117 -0.124 0.000 1.094 3034 I CA 0.801 62.027 61.300 -0.122 0.000 1.393 3034 I CB -0.358 37.588 38.000 -0.089 0.000 1.078 3034 I HN 0.096 nan 8.210 nan 0.000 0.417 3035 A N 0.911 123.621 122.820 -0.184 0.000 1.972 3035 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 3035 A C 2.421 179.941 177.584 -0.107 0.000 1.169 3035 A CA 1.678 53.646 52.037 -0.115 0.000 0.635 3035 A CB -0.696 18.235 19.000 -0.116 0.000 0.810 3035 A HN 0.424 nan 8.150 nan 0.000 0.446 3036 A N -1.123 121.578 122.820 -0.197 0.000 2.209 3036 A HA 0.202 4.522 4.320 -0.000 0.000 0.212 3036 A C 1.864 179.406 177.584 -0.070 0.000 1.158 3036 A CA 0.958 52.917 52.037 -0.129 0.000 0.742 3036 A CB -0.404 18.491 19.000 -0.174 0.000 0.790 3036 A HN 0.486 nan 8.150 nan 0.000 0.472 3037 L N -1.239 119.943 121.223 -0.068 0.000 2.567 3037 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 3037 L C 0.762 177.616 176.870 -0.027 0.000 1.119 3037 L CA 0.078 54.892 54.840 -0.044 0.000 0.871 3037 L CB -0.060 41.970 42.059 -0.049 0.000 1.036 3037 L HN 0.400 nan 8.230 nan 0.000 0.459 3038 M N -1.652 117.937 119.600 -0.018 0.000 2.861 3038 M HA 0.324 4.804 4.480 -0.000 0.000 0.294 3038 M C -0.858 175.449 176.300 0.013 0.000 1.185 3038 M CA -0.980 54.319 55.300 -0.002 0.000 0.809 3038 M CB 0.938 33.540 32.600 0.002 0.000 1.722 3038 M HN -0.254 nan 8.290 nan 0.000 0.496 3039 D N 0.983 121.394 120.400 0.018 0.000 2.264 3039 D HA 0.219 4.859 4.640 -0.000 0.000 0.249 3039 D C -0.443 175.883 176.300 0.043 0.000 1.070 3039 D CA 0.089 54.104 54.000 0.025 0.000 0.912 3039 D CB 0.754 41.563 40.800 0.016 0.000 1.193 3039 D HN 0.429 nan 8.370 nan 0.000 0.427 3040 K N -0.279 120.150 120.400 0.048 0.000 3.077 3040 K HA -0.129 4.191 4.320 -0.000 0.000 0.264 3040 K C -2.289 174.372 176.600 0.102 0.000 1.008 3040 K CA 0.102 56.425 56.287 0.060 0.000 0.740 3040 K CB -1.256 31.267 32.500 0.038 0.000 1.273 3040 K HN 0.413 nan 8.250 nan 0.000 0.477 3041 P HA 0.073 nan 4.420 nan 0.000 0.267 3041 P C -0.401 177.113 177.300 0.356 0.000 1.205 3041 P CA 0.147 63.438 63.100 0.319 0.000 0.765 3041 P CB 1.163 33.046 31.700 0.305 0.000 0.828 3042 V N 4.080 124.128 119.914 0.223 0.000 2.612 3042 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 3042 V C 0.404 176.048 176.094 -0.751 0.000 1.059 3042 V CA -0.910 61.253 62.300 -0.229 0.000 0.886 3042 V CB 1.941 33.685 31.823 -0.130 0.000 1.007 3042 V HN 0.506 nan 8.190 nan 0.000 0.426 3043 K N 3.449 122.869 120.400 -1.635 0.000 2.436 3043 K HA 0.351 4.671 4.320 -0.000 0.000 0.275 3043 K C 0.240 176.397 176.600 -0.738 0.000 0.999 3043 K CA 0.007 55.206 56.287 -1.815 0.000 0.980 3043 K CB 0.701 32.292 32.500 -1.515 0.000 0.919 3043 K HN 0.651 nan 8.250 nan 0.000 0.484 3044 L N 2.107 123.030 121.223 -0.500 0.000 2.519 3044 L HA 0.388 4.728 4.340 -0.000 0.000 0.194 3044 L C 0.567 177.335 176.870 -0.171 0.000 1.072 3044 L CA -0.010 54.686 54.840 -0.240 0.000 0.845 3044 L CB 0.220 42.204 42.059 -0.125 0.000 1.138 3044 L HN 0.726 nan 8.230 nan 0.000 0.487 3045 A N -0.915 121.818 122.820 -0.144 0.000 2.581 3045 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 3045 A C -1.159 176.345 177.584 -0.133 0.000 1.119 3045 A CA -0.283 51.674 52.037 -0.133 0.000 0.670 3045 A CB 1.833 20.823 19.000 -0.017 0.000 1.280 3045 A HN -0.119 nan 8.150 nan 0.000 0.425 3046 S N -0.283 115.235 115.700 -0.302 0.000 2.392 3046 S HA 0.556 5.025 4.470 -0.000 0.000 0.246 3046 S C -1.841 172.521 174.600 -0.396 0.000 0.999 3046 S CA -0.298 57.785 58.200 -0.195 0.000 1.059 3046 S CB -0.022 63.115 63.200 -0.105 0.000 1.194 3046 S HN 0.822 nan 8.310 nan 0.000 0.421 3047 H N 2.275 121.409 119.070 0.106 0.000 2.717 3047 H HA 0.692 5.248 4.556 -0.000 0.000 0.366 3047 H C 0.552 175.935 175.328 0.092 0.000 1.132 3047 H CA -0.693 55.410 56.048 0.092 0.000 1.180 3047 H CB 1.354 31.178 29.762 0.103 0.000 1.678 3047 H HN 0.691 nan 8.280 nan 0.000 0.537 3048 R N 0.588 121.168 120.500 0.134 0.000 3.772 3048 R HA -0.237 4.102 4.340 -0.000 0.000 0.480 3048 R C 0.818 177.023 176.300 -0.157 0.000 0.241 3048 R CA 1.902 57.992 56.100 -0.016 0.000 1.508 3048 R CB -0.675 29.623 30.300 -0.003 0.000 0.956 3048 R HN 0.860 nan 8.270 nan 0.000 0.583 3049 E N 1.851 121.778 120.200 -0.455 0.000 2.444 3049 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 3049 E C -0.164 176.169 176.600 -0.445 0.000 1.041 3049 E CA 0.468 56.601 56.400 -0.446 0.000 0.883 3049 E CB 0.174 29.591 29.700 -0.471 0.000 1.024 3049 E HN 0.396 nan 8.360 nan 0.000 0.470 3050 F N 2.531 122.525 119.950 0.074 0.000 2.300 3050 F HA 0.211 4.737 4.527 -0.000 0.000 0.364 3050 F C 0.540 176.390 175.800 0.082 0.000 1.090 3050 F CA -0.919 57.132 58.000 0.085 0.000 1.200 3050 F CB 1.054 40.120 39.000 0.110 0.000 1.493 3050 F HN -0.198 nan 8.300 nan 0.000 0.518 3051 T N -0.386 114.293 114.554 0.207 0.000 2.767 3051 T HA 0.596 4.946 4.350 -0.000 0.000 0.288 3051 T C -0.067 174.780 174.700 0.244 0.000 0.963 3051 T CA -0.678 61.532 62.100 0.184 0.000 1.019 3051 T CB 1.275 70.242 68.868 0.164 0.000 0.923 3051 T HN 0.418 nan 8.240 nan 0.000 0.468 3052 S N 2.990 118.819 115.700 0.214 0.000 2.503 3052 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 3052 S C -1.361 173.364 174.600 0.207 0.000 1.087 3052 S CA -0.976 57.354 58.200 0.217 0.000 1.042 3052 S CB 0.757 64.035 63.200 0.130 0.000 1.043 3052 S HN 0.835 nan 8.310 nan 0.000 0.489 3053 W N 0.893 122.202 121.300 0.014 0.000 2.975 3053 W HA 0.697 5.357 4.660 -0.000 0.000 0.342 3053 W C 0.086 176.604 176.519 -0.002 0.000 1.168 3053 W CA -0.809 56.538 57.345 0.003 0.000 1.141 3053 W CB 1.962 31.423 29.460 0.001 0.000 1.445 3053 W HN 0.794 nan 8.180 nan 0.000 0.560 3054 R N 1.320 121.952 120.500 0.219 0.000 2.750 3054 R HA 0.892 5.231 4.340 -0.000 0.000 0.281 3054 R C -0.888 175.504 176.300 0.154 0.000 0.972 3054 R CA -0.406 55.769 56.100 0.125 0.000 0.912 3054 R CB 1.815 32.137 30.300 0.038 0.000 1.187 3054 R HN 0.636 nan 8.270 nan 0.000 0.464 3055 A N 2.308 125.188 122.820 0.099 0.000 2.534 3055 A HA 0.569 4.889 4.320 -0.000 0.000 0.300 3055 A C -1.645 175.964 177.584 0.042 0.000 1.223 3055 A CA -0.718 51.370 52.037 0.084 0.000 0.666 3055 A CB 1.744 20.796 19.000 0.086 0.000 1.316 3055 A HN 0.678 nan 8.150 nan 0.000 0.468 3056 E N -0.213 120.006 120.200 0.031 0.000 2.292 3056 E HA 0.550 4.900 4.350 -0.000 0.000 0.272 3056 E C -1.938 174.666 176.600 0.007 0.000 0.881 3056 E CA -0.416 55.993 56.400 0.015 0.000 0.754 3056 E CB 2.377 32.085 29.700 0.014 0.000 1.201 3056 E HN 0.460 nan 8.360 nan 0.000 0.425 3057 L N 3.381 124.603 121.223 -0.001 0.000 2.343 3057 L HA 0.279 4.619 4.340 -0.000 0.000 0.278 3057 L C -0.643 176.223 176.870 -0.006 0.000 0.996 3057 L CA -0.345 54.491 54.840 -0.006 0.000 0.831 3057 L CB 1.138 43.190 42.059 -0.012 0.000 1.232 3057 L HN 0.680 nan 8.230 nan 0.000 0.413 3058 D N 4.003 124.399 120.400 -0.005 0.000 2.686 3058 D HA -0.214 4.425 4.640 -0.000 0.000 0.235 3058 D C 1.058 177.355 176.300 -0.004 0.000 1.160 3058 D CA 1.057 55.054 54.000 -0.005 0.000 0.645 3058 D CB -0.573 40.222 40.800 -0.007 0.000 1.039 3058 D HN 1.124 nan 8.370 nan 0.000 0.423 3059 G N -0.429 108.370 108.800 -0.002 0.000 2.189 3059 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 3059 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 3059 G C 0.241 175.139 174.900 -0.003 0.000 0.975 3059 G CA 0.590 45.689 45.100 -0.001 0.000 0.644 3059 G HN 0.348 nan 8.290 nan 0.000 0.537 3060 K N 0.776 121.174 120.400 -0.005 0.000 2.265 3060 K HA 0.677 4.997 4.320 -0.000 0.000 0.267 3060 K C 0.509 177.105 176.600 -0.007 0.000 0.994 3060 K CA 0.103 56.386 56.287 -0.008 0.000 0.860 3060 K CB 1.632 34.125 32.500 -0.012 0.000 1.099 3060 K HN 0.582 nan 8.250 nan 0.000 0.448 3061 A N 3.055 125.870 122.820 -0.007 0.000 2.524 3061 A HA 0.287 4.607 4.320 -0.000 0.000 0.250 3061 A C -0.051 177.526 177.584 -0.012 0.000 1.078 3061 A CA -0.123 51.911 52.037 -0.005 0.000 0.761 3061 A CB 0.106 19.102 19.000 -0.006 0.000 1.012 3061 A HN 0.395 nan 8.150 nan 0.000 0.500 3062 V N 4.565 124.476 119.914 -0.004 0.000 2.735 3062 V HA 0.391 4.511 4.120 -0.000 0.000 0.310 3062 V C -0.316 175.782 176.094 0.006 0.000 1.061 3062 V CA -0.717 61.575 62.300 -0.014 0.000 0.913 3062 V CB 1.816 33.631 31.823 -0.014 0.000 1.005 3062 V HN 0.755 nan 8.190 nan 0.000 0.428 3063 I N 3.824 124.386 120.570 -0.014 0.000 2.498 3063 I HA 0.552 4.722 4.170 -0.000 0.000 0.301 3063 I C -0.359 175.775 176.117 0.029 0.000 0.984 3063 I CA -0.570 60.739 61.300 0.016 0.000 1.204 3063 I CB 2.025 40.017 38.000 -0.014 0.000 1.362 3063 I HN 0.294 nan 8.210 nan 0.000 0.471 3064 V N 4.934 124.900 119.914 0.087 0.000 2.419 3064 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 3064 V C -0.560 175.614 176.094 0.133 0.000 1.017 3064 V CA -0.520 61.831 62.300 0.085 0.000 0.844 3064 V CB 1.881 33.743 31.823 0.065 0.000 1.011 3064 V HN 0.878 nan 8.190 nan 0.000 0.429 3065 C N 5.431 124.803 119.300 0.120 0.000 2.396 3065 C HA 0.765 5.225 4.460 -0.000 0.000 0.321 3065 C C 0.899 175.991 174.990 0.170 0.000 1.233 3065 C CA -0.215 58.900 59.018 0.160 0.000 1.440 3065 C CB 0.968 28.798 27.740 0.150 0.000 2.110 3065 C HN 1.043 nan 8.230 nan 0.000 0.473 3066 S N 3.599 119.410 115.700 0.185 0.000 2.596 3066 S HA 0.374 4.844 4.470 -0.000 0.000 0.260 3066 S C 0.876 175.634 174.600 0.264 0.000 1.336 3066 S CA 0.500 58.798 58.200 0.162 0.000 0.993 3066 S CB 1.036 64.298 63.200 0.103 0.000 0.923 3066 S HN 1.102 nan 8.310 nan 0.000 0.567 3067 T N -3.329 111.346 114.554 0.201 0.000 2.969 3067 T HA 0.556 4.906 4.350 -0.000 0.000 0.258 3067 T C 1.081 175.867 174.700 0.143 0.000 0.962 3067 T CA 0.424 62.690 62.100 0.275 0.000 0.903 3067 T CB -0.609 68.362 68.868 0.173 0.000 1.177 3067 T HN 2.054 nan 8.240 nan 0.000 0.511 3068 G N 1.582 110.387 108.800 0.008 0.000 2.796 3068 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.571 3068 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.571 3068 G C -0.652 174.240 174.900 -0.013 0.000 1.370 3068 G CA -0.531 44.525 45.100 -0.075 0.000 0.856 3068 G HN 0.627 nan 8.290 nan 0.000 0.538 3069 I N 2.069 122.624 120.570 -0.025 0.000 2.474 3069 I HA 0.525 4.695 4.170 -0.000 0.000 0.287 3069 I C 1.165 177.289 176.117 0.011 0.000 1.048 3069 I CA 1.163 62.464 61.300 0.000 0.000 1.383 3069 I CB 0.788 38.784 38.000 -0.006 0.000 1.412 3069 I HN 2.063 nan 8.210 nan 0.000 0.531 3070 G N 3.877 112.690 108.800 0.022 0.000 2.663 3070 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 3070 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 3070 G C 0.513 175.427 174.900 0.024 0.000 1.288 3070 G CA -0.408 44.705 45.100 0.021 0.000 0.836 3070 G HN 0.929 nan 8.290 nan 0.000 0.584 3071 G N -0.168 108.642 108.800 0.016 0.000 2.421 3071 G HA2 0.205 4.164 3.960 -0.000 0.000 0.217 3071 G HA3 0.205 4.164 3.960 -0.000 0.000 0.217 3071 G C 0.050 174.963 174.900 0.022 0.000 1.143 3071 G CA 1.876 46.985 45.100 0.014 0.000 0.784 3071 G HN 0.658 nan 8.290 nan 0.000 0.541 3072 P HA -0.113 nan 4.420 nan 0.000 0.213 3072 P C 2.489 179.826 177.300 0.062 0.000 1.170 3072 P CA 2.343 65.452 63.100 0.015 0.000 0.898 3072 P CB -0.189 31.513 31.700 0.003 0.000 0.787 3073 S N -1.842 113.915 115.700 0.094 0.000 2.399 3073 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 3073 S C 1.949 176.710 174.600 0.269 0.000 1.022 3073 S CA 1.891 60.224 58.200 0.221 0.000 0.983 3073 S CB -1.998 61.274 63.200 0.119 0.000 0.803 3073 S HN 0.094 nan 8.310 nan 0.000 0.480 3074 T N 2.960 117.599 114.554 0.141 0.000 2.746 3074 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 3074 T C 2.339 177.052 174.700 0.020 0.000 1.039 3074 T CA 1.761 63.916 62.100 0.092 0.000 1.142 3074 T CB -0.703 68.185 68.868 0.033 0.000 0.866 3074 T HN 0.799 nan 8.240 nan 0.000 0.444 3075 S N 1.278 116.989 115.700 0.019 0.000 2.399 3075 S HA -0.022 4.448 4.470 -0.000 0.000 0.231 3075 S C 2.061 176.659 174.600 -0.003 0.000 1.022 3075 S CA 0.767 58.978 58.200 0.019 0.000 0.983 3075 S CB -0.723 62.579 63.200 0.170 0.000 0.803 3075 S HN 0.510 nan 8.310 nan 0.000 0.480 3076 I N 1.975 122.517 120.570 -0.047 0.000 2.286 3076 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 3076 I C 3.093 179.040 176.117 -0.283 0.000 1.104 3076 I CA 0.999 62.187 61.300 -0.187 0.000 1.397 3076 I CB -0.682 37.103 38.000 -0.358 0.000 1.072 3076 I HN 0.422 nan 8.210 nan 0.000 0.417 3077 A N 0.604 123.238 122.820 -0.311 0.000 1.877 3077 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 3077 A C 2.417 179.970 177.584 -0.052 0.000 1.186 3077 A CA 1.729 53.603 52.037 -0.271 0.000 0.620 3077 A CB -0.965 18.009 19.000 -0.044 0.000 0.822 3077 A HN 0.225 nan 8.150 nan 0.000 0.443 3078 V N 0.224 120.111 119.914 -0.044 0.000 2.343 3078 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 3078 V C 2.621 178.690 176.094 -0.042 0.000 1.051 3078 V CA 2.461 64.710 62.300 -0.085 0.000 1.036 3078 V CB -0.766 30.818 31.823 -0.399 0.000 0.654 3078 V HN 0.761 nan 8.190 nan 0.000 0.451 3079 E N 1.120 121.289 120.200 -0.051 0.000 2.023 3079 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 3079 E C 2.103 178.729 176.600 0.043 0.000 1.003 3079 E CA 2.082 58.486 56.400 0.007 0.000 0.809 3079 E CB -0.381 29.342 29.700 0.040 0.000 0.755 3079 E HN 0.682 nan 8.360 nan 0.000 0.449 3080 E N -0.345 119.869 120.200 0.023 0.000 2.153 3080 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 3080 E C 1.987 178.622 176.600 0.059 0.000 0.988 3080 E CA 0.677 57.099 56.400 0.038 0.000 0.811 3080 E CB -0.110 29.598 29.700 0.013 0.000 0.746 3080 E HN 0.199 nan 8.360 nan 0.000 0.466 3081 L N 0.804 122.082 121.223 0.090 0.000 2.093 3081 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 3081 L C 2.302 179.265 176.870 0.156 0.000 1.085 3081 L CA 1.686 56.604 54.840 0.130 0.000 0.755 3081 L CB -1.062 41.140 42.059 0.238 0.000 0.904 3081 L HN 0.046 nan 8.230 nan 0.000 0.435 3082 A N -1.812 121.145 122.820 0.227 0.000 2.014 3082 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 3082 A C 2.185 179.831 177.584 0.104 0.000 1.163 3082 A CA 0.980 53.140 52.037 0.204 0.000 0.652 3082 A CB -0.377 18.741 19.000 0.195 0.000 0.808 3082 A HN 0.506 nan 8.150 nan 0.000 0.449 3083 Q N -0.744 119.104 119.800 0.081 0.000 2.291 3083 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 3083 Q C 1.454 177.482 176.000 0.046 0.000 0.970 3083 Q CA 0.861 56.698 55.803 0.057 0.000 0.876 3083 Q CB -0.125 28.644 28.738 0.053 0.000 0.935 3083 Q HN 0.707 nan 8.270 nan 0.000 0.455 3084 L N -2.365 118.886 121.223 0.047 0.000 2.554 3084 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 3084 L C 1.272 178.154 176.870 0.020 0.000 1.104 3084 L CA 0.572 55.429 54.840 0.030 0.000 0.866 3084 L CB 0.577 42.651 42.059 0.025 0.000 1.047 3084 L HN 0.351 nan 8.230 nan 0.000 0.468 3085 G N -0.510 108.306 108.800 0.027 0.000 2.421 3085 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.188 3085 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.188 3085 G C 0.274 175.171 174.900 -0.005 0.000 1.001 3085 G CA -0.698 44.410 45.100 0.013 0.000 0.693 3085 G HN 0.001 nan 8.290 nan 0.000 0.479 3086 I N 1.426 121.978 120.570 -0.029 0.000 2.710 3086 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 3086 I C 1.321 177.414 176.117 -0.040 0.000 1.181 3086 I CA 0.602 61.812 61.300 -0.150 0.000 1.430 3086 I CB 0.777 38.553 38.000 -0.374 0.000 1.367 3086 I HN 0.155 nan 8.210 nan 0.000 0.577 3087 R N 2.743 123.195 120.500 -0.080 0.000 2.517 3087 R HA 0.188 4.528 4.340 -0.000 0.000 0.265 3087 R C -0.186 176.180 176.300 0.109 0.000 0.921 3087 R CA 0.180 56.332 56.100 0.086 0.000 1.054 3087 R CB 0.574 30.903 30.300 0.048 0.000 1.340 3087 R HN 0.538 nan 8.270 nan 0.000 0.551 3088 T N 1.516 115.994 114.554 -0.128 0.000 2.848 3088 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 3088 T C -1.127 173.396 174.700 -0.295 0.000 0.995 3088 T CA -0.243 61.826 62.100 -0.051 0.000 0.970 3088 T CB 1.222 70.056 68.868 -0.057 0.000 0.976 3088 T HN -0.178 nan 8.240 nan 0.000 0.441 3089 F N 2.591 122.534 119.950 -0.011 0.000 2.518 3089 F HA 0.575 5.102 4.527 -0.000 0.000 0.323 3089 F C -0.362 175.430 175.800 -0.014 0.000 1.129 3089 F CA -1.172 56.821 58.000 -0.012 0.000 0.920 3089 F CB 1.369 40.358 39.000 -0.020 0.000 1.160 3089 F HN 0.214 nan 8.300 nan 0.000 0.440 3090 L N 4.110 125.405 121.223 0.119 0.000 2.316 3090 L HA 0.539 4.879 4.340 -0.000 0.000 0.280 3090 L C -0.122 176.788 176.870 0.067 0.000 1.006 3090 L CA -0.701 54.180 54.840 0.067 0.000 0.836 3090 L CB 1.881 43.949 42.059 0.016 0.000 1.221 3090 L HN 0.615 nan 8.230 nan 0.000 0.418 3091 R N 4.387 124.924 120.500 0.061 0.000 2.349 3091 R HA 0.526 4.866 4.340 -0.000 0.000 0.299 3091 R C -1.039 175.275 176.300 0.023 0.000 1.027 3091 R CA -0.474 55.655 56.100 0.048 0.000 0.958 3091 R CB 1.408 31.732 30.300 0.041 0.000 1.047 3091 R HN 0.510 nan 8.270 nan 0.000 0.468 3092 I N 4.490 125.071 120.570 0.018 0.000 2.439 3092 I HA 0.545 4.715 4.170 -0.000 0.000 0.285 3092 I C -0.930 175.193 176.117 0.009 0.000 1.021 3092 I CA -0.068 61.235 61.300 0.004 0.000 1.091 3092 I CB 1.080 39.075 38.000 -0.007 0.000 1.242 3092 I HN 0.900 nan 8.210 nan 0.000 0.439 3093 G N 4.936 113.742 108.800 0.010 0.000 2.921 3093 G HA2 0.682 4.642 3.960 -0.000 0.000 0.291 3093 G HA3 0.682 4.642 3.960 -0.000 0.000 0.291 3093 G C -0.928 173.983 174.900 0.018 0.000 1.370 3093 G CA -0.356 44.754 45.100 0.016 0.000 0.847 3093 G HN 0.581 nan 8.290 nan 0.000 0.532 3094 T N -2.734 111.836 114.554 0.027 0.000 2.925 3094 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 3094 T C -0.306 174.416 174.700 0.036 0.000 1.021 3094 T CA -0.545 61.575 62.100 0.033 0.000 1.042 3094 T CB 1.991 70.884 68.868 0.042 0.000 1.037 3094 T HN 0.880 nan 8.240 nan 0.000 0.481 3095 T N -0.306 114.268 114.554 0.032 0.000 2.840 3095 T HA 0.648 4.998 4.350 -0.000 0.000 0.317 3095 T C -0.703 174.006 174.700 0.016 0.000 1.401 3095 T CA -0.432 61.682 62.100 0.023 0.000 1.028 3095 T CB 1.353 70.226 68.868 0.009 0.000 1.317 3095 T HN 1.163 nan 8.240 nan 0.000 0.495 3096 G N 1.410 110.216 108.800 0.010 0.000 2.370 3096 G HA2 0.666 4.626 3.960 -0.000 0.000 0.317 3096 G HA3 0.666 4.626 3.960 -0.000 0.000 0.317 3096 G C -0.100 174.799 174.900 -0.002 0.000 1.162 3096 G CA -0.192 44.912 45.100 0.007 0.000 0.922 3096 G HN 0.964 nan 8.290 nan 0.000 0.454 3097 A N 1.817 124.619 122.820 -0.030 0.000 2.322 3097 A HA 0.569 4.889 4.320 -0.000 0.000 0.269 3097 A C 0.796 178.342 177.584 -0.064 0.000 1.094 3097 A CA -0.378 51.612 52.037 -0.078 0.000 0.807 3097 A CB 0.421 19.352 19.000 -0.116 0.000 1.047 3097 A HN 1.326 nan 8.150 nan 0.000 0.487 3098 I N -2.182 118.328 120.570 -0.100 0.000 4.050 3098 I HA 0.271 4.441 4.170 -0.000 0.000 0.327 3098 I C -0.136 175.952 176.117 -0.047 0.000 1.473 3098 I CA -0.088 61.178 61.300 -0.057 0.000 1.124 3098 I CB 0.300 38.244 38.000 -0.093 0.000 1.129 3098 I HN 0.290 nan 8.210 nan 0.000 0.428 3099 Q N 1.677 121.417 119.800 -0.100 0.000 2.322 3099 Q HA 0.427 4.767 4.340 -0.000 0.000 0.265 3099 Q C -1.977 173.971 176.000 -0.087 0.000 0.985 3099 Q CA -1.952 53.807 55.803 -0.073 0.000 0.849 3099 Q CB 1.989 30.622 28.738 -0.176 0.000 1.274 3099 Q HN -0.035 nan 8.270 nan 0.000 0.449 3100 P HA -0.220 nan 4.420 nan 0.000 0.217 3100 P C 0.867 178.205 177.300 0.063 0.000 1.148 3100 P CA 1.622 64.759 63.100 0.061 0.000 0.834 3100 P CB 0.160 31.915 31.700 0.092 0.000 0.783 3101 H N -1.976 117.062 119.070 -0.054 0.000 2.551 3101 H HA 0.151 4.707 4.556 -0.000 0.000 0.266 3101 H C 0.603 175.883 175.328 -0.080 0.000 0.977 3101 H CA 0.116 56.135 56.048 -0.048 0.000 1.163 3101 H CB -0.767 28.973 29.762 -0.037 0.000 1.381 3101 H HN 0.168 nan 8.280 nan 0.000 0.581 3102 I N 3.828 124.082 120.570 -0.526 0.000 2.282 3102 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 3102 I C -0.415 175.606 176.117 -0.161 0.000 1.090 3102 I CA -0.590 60.457 61.300 -0.422 0.000 1.231 3102 I CB 0.182 37.841 38.000 -0.569 0.000 1.434 3102 I HN 0.194 nan 8.210 nan 0.000 0.487 3103 N N 4.868 123.535 118.700 -0.054 0.000 2.463 3103 N HA 0.402 5.142 4.740 -0.000 0.000 0.270 3103 N C -0.069 175.440 175.510 -0.001 0.000 1.205 3103 N CA -0.988 52.052 53.050 -0.017 0.000 0.974 3103 N CB 0.944 39.435 38.487 0.008 0.000 1.197 3103 N HN 0.278 nan 8.380 nan 0.000 0.504 3104 V N -1.834 118.081 119.914 0.002 0.000 2.720 3104 V HA 0.395 4.515 4.120 -0.000 0.000 0.307 3104 V C 1.317 177.420 176.094 0.015 0.000 1.071 3104 V CA 0.555 62.861 62.300 0.010 0.000 1.199 3104 V CB -0.251 31.578 31.823 0.010 0.000 0.900 3104 V HN 1.152 nan 8.190 nan 0.000 0.494 3105 G N 2.693 111.508 108.800 0.025 0.000 2.253 3105 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.209 3105 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.209 3105 G C -0.122 174.815 174.900 0.062 0.000 0.997 3105 G CA 0.089 45.204 45.100 0.025 0.000 0.640 3105 G HN 0.884 nan 8.290 nan 0.000 0.496 3106 D N 0.048 120.491 120.400 0.072 0.000 2.360 3106 D HA 0.524 5.164 4.640 -0.000 0.000 0.242 3106 D C 0.371 176.737 176.300 0.110 0.000 1.184 3106 D CA 0.016 54.081 54.000 0.108 0.000 0.930 3106 D CB 1.731 42.627 40.800 0.161 0.000 1.161 3106 D HN 0.175 nan 8.370 nan 0.000 0.447 3107 V N 1.703 121.677 119.914 0.100 0.000 2.417 3107 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 3107 V C -0.177 175.949 176.094 0.053 0.000 1.024 3107 V CA -0.679 61.654 62.300 0.057 0.000 0.861 3107 V CB 1.232 33.061 31.823 0.009 0.000 0.985 3107 V HN 0.263 nan 8.190 nan 0.000 0.436 3108 L N 5.747 126.994 121.223 0.041 0.000 2.305 3108 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 3108 L C -0.570 176.308 176.870 0.013 0.000 1.013 3108 L CA -0.751 54.114 54.840 0.042 0.000 0.819 3108 L CB 1.864 43.940 42.059 0.029 0.000 1.227 3108 L HN 0.321 nan 8.230 nan 0.000 0.417 3109 V N 2.144 122.064 119.914 0.010 0.000 2.407 3109 V HA 0.263 4.383 4.120 -0.000 0.000 0.278 3109 V C 0.427 176.520 176.094 -0.001 0.000 1.037 3109 V CA -0.302 61.995 62.300 -0.006 0.000 0.900 3109 V CB 1.656 33.468 31.823 -0.019 0.000 0.983 3109 V HN 0.707 nan 8.190 nan 0.000 0.459 3110 T N 3.764 118.315 114.554 -0.006 0.000 2.728 3110 T HA 0.202 4.552 4.350 -0.000 0.000 0.296 3110 T C 1.303 176.004 174.700 0.000 0.000 0.940 3110 T CA 0.177 62.273 62.100 -0.006 0.000 1.013 3110 T CB 1.145 70.005 68.868 -0.013 0.000 0.912 3110 T HN 0.987 nan 8.240 nan 0.000 0.484 3111 T N 1.111 115.669 114.554 0.007 0.000 2.894 3111 T HA 0.460 4.810 4.350 -0.000 0.000 0.258 3111 T C 0.744 175.454 174.700 0.018 0.000 1.043 3111 T CA 0.276 62.388 62.100 0.021 0.000 1.141 3111 T CB 0.172 69.058 68.868 0.031 0.000 0.873 3111 T HN 0.715 nan 8.240 nan 0.000 0.449 3112 A N -0.007 122.814 122.820 0.002 0.000 2.608 3112 A HA 0.675 4.995 4.320 -0.000 0.000 0.292 3112 A C -0.992 176.577 177.584 -0.025 0.000 1.066 3112 A CA -0.840 51.195 52.037 -0.004 0.000 0.676 3112 A CB 1.376 20.374 19.000 -0.004 0.000 1.277 3112 A HN 0.223 nan 8.150 nan 0.000 0.413 3113 S N -0.245 115.438 115.700 -0.029 0.000 2.536 3113 S HA 0.578 5.048 4.470 -0.000 0.000 0.298 3113 S C -0.383 174.170 174.600 -0.080 0.000 1.083 3113 S CA -0.568 57.595 58.200 -0.061 0.000 0.995 3113 S CB 1.727 64.895 63.200 -0.052 0.000 1.058 3113 S HN 0.877 nan 8.310 nan 0.000 0.488 3114 V N 3.455 123.273 119.914 -0.160 0.000 2.421 3114 V HA 0.123 4.243 4.120 -0.000 0.000 0.271 3114 V C 0.661 176.667 176.094 -0.146 0.000 1.031 3114 V CA 0.048 62.216 62.300 -0.219 0.000 1.032 3114 V CB -0.391 31.108 31.823 -0.540 0.000 1.009 3114 V HN 0.680 nan 8.190 nan 0.000 0.477 3115 R N 5.602 126.073 120.500 -0.049 0.000 2.605 3115 R HA 0.217 4.557 4.340 -0.000 0.000 0.271 3115 R C 0.196 176.525 176.300 0.048 0.000 1.418 3115 R CA -0.005 56.102 56.100 0.012 0.000 1.102 3115 R CB -0.047 30.286 30.300 0.056 0.000 1.131 3115 R HN 0.667 nan 8.270 nan 0.000 0.554 3116 L N 2.538 123.788 121.223 0.046 0.000 2.928 3116 L HA 0.114 4.454 4.340 -0.000 0.000 0.246 3116 L C 0.302 177.252 176.870 0.133 0.000 1.239 3116 L CA -0.219 54.708 54.840 0.146 0.000 1.035 3116 L CB -0.489 41.675 42.059 0.175 0.000 1.360 3116 L HN 0.584 nan 8.230 nan 0.000 0.529 3117 D N -1.605 118.852 120.400 0.095 0.000 2.668 3117 D HA 0.357 4.997 4.640 -0.000 0.000 0.249 3117 D C 0.753 177.108 176.300 0.093 0.000 1.150 3117 D CA -0.103 53.943 54.000 0.077 0.000 1.090 3117 D CB 1.531 42.359 40.800 0.047 0.000 1.244 3117 D HN -0.093 nan 8.370 nan 0.000 0.636 3118 G N -1.415 107.425 108.800 0.067 0.000 2.659 3118 G HA2 0.276 4.236 3.960 -0.000 0.000 0.197 3118 G HA3 0.276 4.236 3.960 -0.000 0.000 0.197 3118 G C 1.262 176.190 174.900 0.047 0.000 1.099 3118 G CA 0.673 45.822 45.100 0.082 0.000 0.759 3118 G HN 0.610 nan 8.290 nan 0.000 0.715 3119 A N 1.843 124.631 122.820 -0.053 0.000 1.972 3119 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 3119 A C 2.664 180.366 177.584 0.197 0.000 1.169 3119 A CA 2.607 54.578 52.037 -0.110 0.000 0.635 3119 A CB -0.714 18.275 19.000 -0.019 0.000 0.810 3119 A HN 0.886 nan 8.150 nan 0.000 0.446 3120 S N 0.080 115.899 115.700 0.199 0.000 2.400 3120 S HA -0.114 4.356 4.470 -0.000 0.000 0.232 3120 S C 1.718 176.487 174.600 0.282 0.000 1.025 3120 S CA 1.494 59.847 58.200 0.256 0.000 0.993 3120 S CB -0.720 62.564 63.200 0.140 0.000 0.808 3120 S HN 0.456 nan 8.310 nan 0.000 0.478 3121 L N 0.615 121.978 121.223 0.233 0.000 2.465 3121 L HA 0.038 4.378 4.340 -0.000 0.000 0.224 3121 L C 2.291 179.251 176.870 0.151 0.000 1.145 3121 L CA 0.949 55.901 54.840 0.187 0.000 0.834 3121 L CB -0.588 41.575 42.059 0.173 0.000 0.944 3121 L HN 0.503 nan 8.230 nan 0.000 0.451 3122 H N -1.889 117.133 119.070 -0.079 0.000 2.539 3122 H HA 0.038 4.594 4.556 -0.000 0.000 0.267 3122 H C 1.264 176.243 175.328 -0.582 0.000 0.982 3122 H CA 0.561 56.408 56.048 -0.335 0.000 1.146 3122 H CB 0.484 29.974 29.762 -0.453 0.000 1.382 3122 H HN 0.347 nan 8.280 nan 0.000 0.577 3123 F N -0.244 119.731 119.950 0.042 0.000 2.619 3123 F HA 0.426 4.953 4.527 0.000 0.000 0.281 3123 F C 0.872 176.595 175.800 -0.128 0.000 1.065 3123 F CA 0.007 57.973 58.000 -0.056 0.000 1.304 3123 F CB 0.983 39.931 39.000 -0.086 0.000 1.059 3123 F HN -0.047 nan 8.300 nan 0.000 0.648 3124 A N 0.414 123.277 122.820 0.071 0.000 2.589 3124 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 3124 A C -2.770 174.853 177.584 0.065 0.000 1.062 3124 A CA -1.444 50.572 52.037 -0.035 0.000 0.686 3124 A CB 0.583 19.401 19.000 -0.303 0.000 1.282 3124 A HN -0.161 nan 8.150 nan 0.000 0.404 3125 P HA 0.036 nan 4.420 nan 0.000 0.269 3125 P C 0.833 178.218 177.300 0.142 0.000 1.217 3125 P CA -0.098 63.060 63.100 0.096 0.000 0.783 3125 P CB 0.417 32.169 31.700 0.087 0.000 0.898 3126 M N 1.869 121.536 119.600 0.113 0.000 2.260 3126 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 3126 M C 1.354 177.726 176.300 0.120 0.000 1.066 3126 M CA 1.943 57.312 55.300 0.115 0.000 1.082 3126 M CB -1.232 31.421 32.600 0.088 0.000 1.388 3126 M HN 0.323 nan 8.290 nan 0.000 0.419 3127 E N -1.269 119.001 120.200 0.117 0.000 2.418 3127 E HA -0.033 4.317 4.350 -0.000 0.000 0.197 3127 E C 0.051 176.713 176.600 0.102 0.000 1.026 3127 E CA 0.267 56.721 56.400 0.091 0.000 0.862 3127 E CB -0.412 29.332 29.700 0.073 0.000 0.799 3127 E HN 0.458 nan 8.360 nan 0.000 0.518 3128 F N 2.816 122.786 119.950 0.033 0.000 2.427 3128 F HA 0.212 4.739 4.527 -0.000 0.000 0.352 3128 F C -2.025 173.790 175.800 0.026 0.000 1.100 3128 F CA -3.153 54.865 58.000 0.030 0.000 1.191 3128 F CB 0.750 39.773 39.000 0.039 0.000 1.128 3128 F HN -0.145 nan 8.300 nan 0.000 0.533 3129 P HA 0.123 nan 4.420 nan 0.000 0.276 3129 P C -1.107 176.234 177.300 0.070 0.000 1.253 3129 P CA -0.274 62.764 63.100 -0.103 0.000 0.766 3129 P CB 1.118 32.684 31.700 -0.223 0.000 0.845 3130 A N 4.442 127.319 122.820 0.094 0.000 3.026 3130 A HA 0.229 4.549 4.320 -0.000 0.000 0.272 3130 A C 0.301 177.915 177.584 0.050 0.000 1.782 3130 A CA -0.319 51.776 52.037 0.097 0.000 1.451 3130 A CB -0.917 18.116 19.000 0.055 0.000 1.081 3130 A HN 0.488 nan 8.150 nan 0.000 0.611 3131 V N 2.045 121.994 119.914 0.059 0.000 2.427 3131 V HA 0.674 4.794 4.120 -0.000 0.000 0.286 3131 V C 0.596 176.721 176.094 0.053 0.000 1.034 3131 V CA -0.263 62.059 62.300 0.036 0.000 0.893 3131 V CB 1.274 33.101 31.823 0.007 0.000 0.982 3131 V HN 0.902 nan 8.190 nan 0.000 0.452 3132 A N 5.292 128.138 122.820 0.045 0.000 2.371 3132 A HA 0.308 4.628 4.320 -0.000 0.000 0.257 3132 A C 0.346 177.975 177.584 0.076 0.000 1.089 3132 A CA -0.249 51.816 52.037 0.048 0.000 0.794 3132 A CB 0.194 19.213 19.000 0.031 0.000 1.029 3132 A HN 0.994 nan 8.150 nan 0.000 0.488 3133 D N 1.251 121.698 120.400 0.078 0.000 2.472 3133 D HA -0.070 4.570 4.640 -0.000 0.000 0.237 3133 D C 0.648 177.027 176.300 0.133 0.000 1.141 3133 D CA -0.032 54.033 54.000 0.108 0.000 0.875 3133 D CB 0.290 41.146 40.800 0.093 0.000 1.192 3133 D HN 0.417 nan 8.370 nan 0.000 0.450 3134 F N 3.748 123.707 119.950 0.016 0.000 2.051 3134 F HA -0.119 4.408 4.527 -0.000 0.000 0.296 3134 F C 2.272 178.078 175.800 0.010 0.000 1.122 3134 F CA 1.910 59.916 58.000 0.010 0.000 1.201 3134 F CB -0.709 38.295 39.000 0.008 0.000 0.978 3134 F HN 0.566 nan 8.300 nan 0.000 0.472 3135 A N -0.126 122.713 122.820 0.032 0.000 1.869 3135 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 3135 A C 2.448 179.954 177.584 -0.130 0.000 1.203 3135 A CA 2.289 54.281 52.037 -0.075 0.000 0.638 3135 A CB -1.710 17.308 19.000 0.030 0.000 0.831 3135 A HN 0.604 nan 8.150 nan 0.000 0.450 3136 C N -1.164 118.101 119.300 -0.057 0.000 2.393 3136 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 3136 C C 3.040 177.974 174.990 -0.094 0.000 1.215 3136 C CA 1.628 60.615 59.018 -0.052 0.000 1.743 3136 C CB -1.802 25.937 27.740 -0.002 0.000 2.044 3136 C HN 0.684 nan 8.230 nan 0.000 0.464 3137 T N 0.508 114.995 114.554 -0.111 0.000 2.699 3137 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 3137 T C 1.734 176.313 174.700 -0.203 0.000 1.036 3137 T CA 2.248 64.271 62.100 -0.128 0.000 1.147 3137 T CB -0.606 68.200 68.868 -0.103 0.000 0.862 3137 T HN 0.632 nan 8.240 nan 0.000 0.446 3138 T N 1.950 116.292 114.554 -0.354 0.000 2.674 3138 T HA -0.048 4.302 4.350 -0.000 0.000 0.265 3138 T C 2.436 177.016 174.700 -0.200 0.000 1.039 3138 T CA 1.272 63.151 62.100 -0.367 0.000 1.150 3138 T CB -0.676 67.860 68.868 -0.553 0.000 0.864 3138 T HN 0.454 nan 8.240 nan 0.000 0.427 3139 A N 1.171 123.893 122.820 -0.162 0.000 1.892 3139 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 3139 A C 2.327 179.858 177.584 -0.088 0.000 1.188 3139 A CA 1.446 53.421 52.037 -0.103 0.000 0.631 3139 A CB -0.961 17.991 19.000 -0.079 0.000 0.822 3139 A HN 0.486 nan 8.150 nan 0.000 0.447 3140 L N -0.723 120.447 121.223 -0.088 0.000 2.046 3140 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 3140 L C 2.544 179.368 176.870 -0.076 0.000 1.077 3140 L CA 1.044 55.840 54.840 -0.074 0.000 0.747 3140 L CB -0.510 41.512 42.059 -0.062 0.000 0.896 3140 L HN 0.262 nan 8.230 nan 0.000 0.432 3141 V N -0.247 119.616 119.914 -0.085 0.000 2.270 3141 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 3141 V C 2.363 178.415 176.094 -0.070 0.000 1.043 3141 V CA 1.805 64.061 62.300 -0.075 0.000 1.014 3141 V CB -0.474 31.300 31.823 -0.080 0.000 0.645 3141 V HN 0.437 nan 8.190 nan 0.000 0.447 3142 E N 0.357 120.513 120.200 -0.075 0.000 2.058 3142 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 3142 E C 2.333 178.899 176.600 -0.056 0.000 0.997 3142 E CA 1.448 57.811 56.400 -0.061 0.000 0.801 3142 E CB -0.396 29.267 29.700 -0.062 0.000 0.746 3142 E HN 0.589 nan 8.360 nan 0.000 0.450 3143 A N 1.423 124.206 122.820 -0.062 0.000 1.908 3143 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 3143 A C 2.392 179.935 177.584 -0.069 0.000 1.181 3143 A CA 1.825 53.825 52.037 -0.062 0.000 0.627 3143 A CB -0.693 18.267 19.000 -0.067 0.000 0.818 3143 A HN 0.309 nan 8.150 nan 0.000 0.445 3144 A N -0.494 122.280 122.820 -0.076 0.000 1.972 3144 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 3144 A C 2.094 179.645 177.584 -0.054 0.000 1.169 3144 A CA 1.903 53.891 52.037 -0.083 0.000 0.635 3144 A CB -0.367 18.586 19.000 -0.079 0.000 0.810 3144 A HN 0.571 nan 8.150 nan 0.000 0.446 3145 K N -0.647 119.725 120.400 -0.047 0.000 2.365 3145 K HA 0.003 4.323 4.320 -0.000 0.000 0.197 3145 K C 2.097 178.682 176.600 -0.025 0.000 1.042 3145 K CA 1.057 57.325 56.287 -0.033 0.000 0.987 3145 K CB -0.102 32.377 32.500 -0.034 0.000 0.779 3145 K HN 0.390 nan 8.250 nan 0.000 0.484 3146 S N 1.029 116.711 115.700 -0.030 0.000 2.345 3146 S HA -0.110 4.360 4.470 -0.000 0.000 0.219 3146 S C 1.800 176.392 174.600 -0.013 0.000 1.031 3146 S CA 1.049 59.236 58.200 -0.023 0.000 0.984 3146 S CB -0.199 62.983 63.200 -0.029 0.000 0.874 3146 S HN 0.447 nan 8.310 nan 0.000 0.451 3147 I N 1.825 122.384 120.570 -0.018 0.000 3.176 3147 I HA 0.251 4.421 4.170 -0.000 0.000 0.275 3147 I C 0.865 177.005 176.117 0.039 0.000 1.298 3147 I CA 0.992 62.295 61.300 0.006 0.000 1.445 3147 I CB -0.959 37.029 38.000 -0.021 0.000 1.075 3147 I HN 0.395 nan 8.210 nan 0.000 0.482 3148 G N 1.439 110.249 108.800 0.018 0.000 2.402 3148 G HA2 0.102 4.062 3.960 -0.000 0.000 0.241 3148 G HA3 0.102 4.062 3.960 -0.000 0.000 0.241 3148 G C -0.083 174.858 174.900 0.069 0.000 0.871 3148 G CA 0.157 45.273 45.100 0.026 0.000 1.232 3148 G HN 1.093 nan 8.290 nan 0.000 0.369 3149 A N 2.098 124.956 122.820 0.064 0.000 2.454 3149 A HA 0.917 5.237 4.320 -0.000 0.000 0.302 3149 A C 0.426 178.034 177.584 0.040 0.000 1.079 3149 A CA 0.008 52.127 52.037 0.137 0.000 0.731 3149 A CB 1.325 20.482 19.000 0.263 0.000 1.299 3149 A HN 1.179 nan 8.150 nan 0.000 0.413 3150 T N 2.891 117.464 114.554 0.033 0.000 2.751 3150 T HA 0.359 4.709 4.350 -0.000 0.000 0.279 3150 T C 0.150 174.783 174.700 -0.111 0.000 0.941 3150 T CA 0.898 62.969 62.100 -0.048 0.000 1.192 3150 T CB -0.555 68.312 68.868 -0.002 0.000 0.883 3150 T HN 0.596 nan 8.240 nan 0.000 0.534 3151 T N 4.582 118.997 114.554 -0.231 0.000 2.885 3151 T HA 0.435 4.785 4.350 -0.000 0.000 0.285 3151 T C -0.549 173.878 174.700 -0.455 0.000 1.019 3151 T CA -0.785 61.177 62.100 -0.229 0.000 1.010 3151 T CB 1.065 69.865 68.868 -0.113 0.000 1.022 3151 T HN 0.533 nan 8.240 nan 0.000 0.466 3152 H N 0.671 119.743 119.070 0.003 0.000 2.679 3152 H HA 0.555 5.111 4.556 -0.000 0.000 0.360 3152 H C -1.128 174.200 175.328 -0.001 0.000 1.105 3152 H CA -0.482 55.571 56.048 0.008 0.000 1.196 3152 H CB 1.909 31.667 29.762 -0.006 0.000 1.636 3152 H HN 0.280 nan 8.280 nan 0.000 0.531 3153 V N 1.907 121.886 119.914 0.109 0.000 2.495 3153 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 3153 V C 0.519 176.649 176.094 0.060 0.000 1.031 3153 V CA -0.281 62.054 62.300 0.059 0.000 0.871 3153 V CB 1.560 33.401 31.823 0.030 0.000 0.988 3153 V HN 1.072 nan 8.190 nan 0.000 0.432 3154 G N 2.430 111.251 108.800 0.036 0.000 2.356 3154 G HA2 0.486 4.446 3.960 -0.000 0.000 0.281 3154 G HA3 0.486 4.446 3.960 -0.000 0.000 0.281 3154 G C -0.889 174.012 174.900 0.001 0.000 1.246 3154 G CA 0.111 45.225 45.100 0.025 0.000 0.889 3154 G HN 1.275 nan 8.290 nan 0.000 0.486 3155 V N -1.544 118.362 119.914 -0.014 0.000 2.785 3155 V HA 0.870 4.989 4.120 -0.000 0.000 0.300 3155 V C -0.136 175.911 176.094 -0.078 0.000 1.062 3155 V CA 0.053 62.328 62.300 -0.042 0.000 1.029 3155 V CB 1.356 33.151 31.823 -0.046 0.000 1.024 3155 V HN 0.926 nan 8.190 nan 0.000 0.477 3156 T N 3.668 118.161 114.554 -0.102 0.000 2.879 3156 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 3156 T C -0.141 174.443 174.700 -0.194 0.000 0.993 3156 T CA 0.168 62.187 62.100 -0.135 0.000 0.975 3156 T CB 1.353 70.172 68.868 -0.082 0.000 0.981 3156 T HN 1.346 nan 8.240 nan 0.000 0.439 3157 A N 2.633 125.276 122.820 -0.296 0.000 2.350 3157 A HA 0.547 4.866 4.320 -0.000 0.000 0.293 3157 A C 0.594 178.106 177.584 -0.120 0.000 1.231 3157 A CA -0.300 51.517 52.037 -0.368 0.000 0.883 3157 A CB 0.139 18.736 19.000 -0.671 0.000 1.133 3157 A HN 0.639 nan 8.150 nan 0.000 0.533 3158 S N 2.719 118.360 115.700 -0.098 0.000 2.466 3158 S HA 0.407 4.877 4.470 -0.000 0.000 0.313 3158 S C 0.239 174.830 174.600 -0.015 0.000 1.078 3158 S CA -0.318 57.862 58.200 -0.033 0.000 1.115 3158 S CB -0.045 63.137 63.200 -0.031 0.000 1.006 3158 S HN 0.858 nan 8.310 nan 0.000 0.487 3159 S N 2.930 118.617 115.700 -0.021 0.000 2.586 3159 S HA 0.273 4.743 4.470 -0.000 0.000 0.274 3159 S C 0.663 175.226 174.600 -0.061 0.000 1.281 3159 S CA -0.534 57.624 58.200 -0.069 0.000 1.035 3159 S CB 0.899 63.968 63.200 -0.219 0.000 0.962 3159 S HN 0.738 nan 8.310 nan 0.000 0.512 3160 D N 1.390 121.762 120.400 -0.048 0.000 2.355 3160 D HA 0.136 4.776 4.640 -0.000 0.000 0.218 3160 D C 0.486 176.768 176.300 -0.031 0.000 1.004 3160 D CA 0.610 54.600 54.000 -0.017 0.000 0.880 3160 D CB 0.269 41.081 40.800 0.020 0.000 0.911 3160 D HN 0.693 nan 8.370 nan 0.000 0.528 3161 T N -3.765 110.732 114.554 -0.094 0.000 2.906 3161 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 3161 T C 0.420 175.061 174.700 -0.098 0.000 1.061 3161 T CA -0.842 61.224 62.100 -0.056 0.000 1.000 3161 T CB 1.227 70.046 68.868 -0.082 0.000 1.103 3161 T HN -0.148 nan 8.240 nan 0.000 0.486 3162 F N 0.293 120.145 119.950 -0.163 0.000 2.387 3162 F HA 0.209 4.736 4.527 -0.000 0.000 0.294 3162 F C 0.986 176.472 175.800 -0.524 0.000 1.093 3162 F CA 0.666 58.460 58.000 -0.343 0.000 1.420 3162 F CB -0.071 38.712 39.000 -0.362 0.000 1.086 3162 F HN 0.684 nan 8.300 nan 0.000 0.531 3163 Y N 0.839 121.146 120.300 0.011 0.000 2.304 3163 Y HA 0.141 4.691 4.550 -0.000 0.000 0.265 3163 Y C -0.350 175.405 175.900 -0.241 0.000 1.074 3163 Y CA 0.491 58.544 58.100 -0.077 0.000 1.102 3163 Y CB -2.154 36.319 38.460 0.023 0.000 1.037 3163 Y HN -0.204 nan 8.280 nan 0.000 0.484 3164 P HA -0.155 nan 4.420 nan 0.000 0.215 3164 P C 1.606 178.631 177.300 -0.459 0.000 1.153 3164 P CA 2.374 65.351 63.100 -0.205 0.000 0.853 3164 P CB -0.294 31.342 31.700 -0.107 0.000 0.788 3165 G N 0.007 108.422 108.800 -0.643 0.000 2.462 3165 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 3165 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 3165 G C 1.380 175.791 174.900 -0.816 0.000 1.121 3165 G CA 0.450 44.875 45.100 -1.126 0.000 0.758 3165 G HN 0.418 nan 8.290 nan 0.000 0.559 3166 Q N -0.447 118.913 119.800 -0.734 0.000 2.189 3166 Q HA 0.216 4.556 4.340 -0.000 0.000 0.221 3166 Q C -0.200 175.497 176.000 -0.506 0.000 0.848 3166 Q CA -0.311 54.861 55.803 -1.052 0.000 1.007 3166 Q CB 0.493 28.455 28.738 -1.294 0.000 1.116 3166 Q HN 0.541 nan 8.270 nan 0.000 0.481 3167 E N 1.609 121.635 120.200 -0.290 0.000 2.222 3167 E HA -0.223 4.127 4.350 -0.000 0.000 0.189 3167 E C -0.989 175.496 176.600 -0.192 0.000 1.415 3167 E CA 0.314 56.609 56.400 -0.175 0.000 0.689 3167 E CB -0.361 29.383 29.700 0.073 0.000 1.107 3167 E HN 0.333 nan 8.360 nan 0.000 0.350 3168 R N 0.677 121.028 120.500 -0.249 0.000 2.295 3168 R HA 0.267 4.607 4.340 -0.000 0.000 0.324 3168 R C 0.195 176.415 176.300 -0.133 0.000 0.968 3168 R CA -0.341 55.709 56.100 -0.082 0.000 0.837 3168 R CB 0.634 30.933 30.300 -0.002 0.000 1.133 3168 R HN 0.191 nan 8.270 nan 0.000 0.450 3169 Y N 0.014 120.362 120.300 0.081 0.000 2.497 3169 Y HA -0.004 4.546 4.550 -0.000 0.000 0.265 3169 Y C 0.583 176.526 175.900 0.072 0.000 1.111 3169 Y CA -0.185 57.957 58.100 0.070 0.000 1.288 3169 Y CB 0.378 38.867 38.460 0.048 0.000 1.082 3169 Y HN 0.536 nan 8.280 nan 0.000 0.536 3170 D N 1.130 121.665 120.400 0.225 0.000 2.551 3170 D HA 0.113 4.753 4.640 -0.000 0.000 0.223 3170 D C 0.158 176.547 176.300 0.148 0.000 1.144 3170 D CA 0.101 54.201 54.000 0.166 0.000 1.025 3170 D CB -0.371 40.525 40.800 0.159 0.000 1.085 3170 D HN 0.217 nan 8.370 nan 0.000 0.506 3171 T N -2.918 111.689 114.554 0.088 0.000 2.778 3171 T HA 0.238 4.588 4.350 -0.000 0.000 0.293 3171 T C 0.797 175.513 174.700 0.027 0.000 1.144 3171 T CA -0.966 61.141 62.100 0.012 0.000 1.010 3171 T CB 0.702 69.554 68.868 -0.027 0.000 1.325 3171 T HN 0.117 nan 8.240 nan 0.000 0.515 3172 Y N 1.672 121.914 120.300 -0.097 0.000 2.030 3172 Y HA -0.213 4.337 4.550 -0.000 0.000 0.274 3172 Y C 2.858 178.742 175.900 -0.027 0.000 1.153 3172 Y CA 3.165 61.227 58.100 -0.063 0.000 1.115 3172 Y CB -0.454 37.956 38.460 -0.082 0.000 0.969 3172 Y HN 0.754 nan 8.280 nan 0.000 0.488 3173 S N -1.008 114.645 115.700 -0.079 0.000 2.446 3173 S HA 0.122 4.592 4.470 -0.000 0.000 0.225 3173 S C 1.910 176.475 174.600 -0.059 0.000 1.016 3173 S CA 0.806 58.923 58.200 -0.138 0.000 0.943 3173 S CB -0.443 62.768 63.200 0.019 0.000 0.786 3173 S HN 1.101 nan 8.310 nan 0.000 0.508 3174 G N 1.994 110.796 108.800 0.004 0.000 2.184 3174 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 3174 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 3174 G C 0.126 175.111 174.900 0.141 0.000 0.975 3174 G CA 0.482 45.628 45.100 0.077 0.000 0.642 3174 G HN 1.024 nan 8.290 nan 0.000 0.536 3175 R N -0.898 119.647 120.500 0.076 0.000 2.643 3175 R HA 0.795 5.134 4.340 -0.000 0.000 0.272 3175 R C -0.829 175.468 176.300 -0.006 0.000 0.995 3175 R CA -0.865 55.292 56.100 0.096 0.000 1.032 3175 R CB 2.010 32.357 30.300 0.079 0.000 1.126 3175 R HN 0.235 nan 8.270 nan 0.000 0.505 3176 V N 2.554 122.465 119.914 -0.005 0.000 2.588 3176 V HA 0.238 4.358 4.120 -0.000 0.000 0.304 3176 V C -0.132 176.006 176.094 0.072 0.000 1.042 3176 V CA -1.079 61.187 62.300 -0.056 0.000 0.877 3176 V CB 1.714 33.388 31.823 -0.248 0.000 0.996 3176 V HN 0.691 nan 8.190 nan 0.000 0.425 3177 V N 5.891 125.871 119.914 0.111 0.000 2.872 3177 V HA 0.090 4.210 4.120 -0.000 0.000 0.307 3177 V C 1.871 178.031 176.094 0.110 0.000 1.072 3177 V CA 0.769 63.141 62.300 0.119 0.000 1.148 3177 V CB 1.006 32.916 31.823 0.146 0.000 0.954 3177 V HN 0.992 nan 8.190 nan 0.000 0.490 3178 R N 4.509 125.046 120.500 0.061 0.000 2.159 3178 R HA -0.259 4.081 4.340 -0.000 0.000 0.252 3178 R C 2.270 178.552 176.300 -0.030 0.000 1.144 3178 R CA 2.840 58.955 56.100 0.025 0.000 0.961 3178 R CB -0.538 29.766 30.300 0.007 0.000 0.877 3178 R HN 0.837 nan 8.270 nan 0.000 0.444 3179 R N -0.773 119.668 120.500 -0.098 0.000 2.139 3179 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 3179 R C 1.147 177.181 176.300 -0.443 0.000 1.145 3179 R CA 2.067 57.984 56.100 -0.306 0.000 0.976 3179 R CB -0.210 29.815 30.300 -0.459 0.000 0.866 3179 R HN 0.421 nan 8.270 nan 0.000 0.449 3180 F N -0.042 119.932 119.950 0.040 0.000 2.678 3180 F HA 0.265 4.792 4.527 -0.000 0.000 0.305 3180 F C 0.506 176.321 175.800 0.024 0.000 1.090 3180 F CA -0.413 57.614 58.000 0.046 0.000 1.272 3180 F CB 0.491 39.519 39.000 0.047 0.000 1.060 3180 F HN -0.205 nan 8.300 nan 0.000 0.576 3181 K N 0.615 121.102 120.400 0.144 0.000 2.349 3181 K HA 0.367 4.687 4.320 -0.000 0.000 0.289 3181 K C 1.105 177.758 176.600 0.088 0.000 1.064 3181 K CA 0.831 57.210 56.287 0.153 0.000 0.947 3181 K CB 0.329 32.913 32.500 0.140 0.000 1.007 3181 K HN 0.327 nan 8.250 nan 0.000 0.478 3182 G N 2.226 111.096 108.800 0.115 0.000 2.199 3182 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.254 3182 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.254 3182 G C 0.880 175.747 174.900 -0.055 0.000 0.982 3182 G CA 0.755 45.875 45.100 0.033 0.000 0.632 3182 G HN 0.745 nan 8.290 nan 0.000 0.529 3183 S N -0.378 115.288 115.700 -0.057 0.000 2.399 3183 S HA 0.034 4.504 4.470 -0.000 0.000 0.231 3183 S C 2.225 176.615 174.600 -0.350 0.000 1.022 3183 S CA 1.708 59.733 58.200 -0.293 0.000 0.983 3183 S CB -0.274 62.916 63.200 -0.015 0.000 0.803 3183 S HN 0.508 nan 8.310 nan 0.000 0.480 3184 M N 1.159 120.797 119.600 0.063 0.000 2.132 3184 M HA -0.063 4.417 4.480 -0.000 0.000 0.263 3184 M C 2.506 178.844 176.300 0.064 0.000 1.065 3184 M CA 1.767 57.197 55.300 0.216 0.000 1.122 3184 M CB -0.311 32.465 32.600 0.294 0.000 1.365 3184 M HN 0.489 nan 8.290 nan 0.000 0.411 3185 E N -0.047 120.156 120.200 0.006 0.000 2.153 3185 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 3185 E C 1.654 178.215 176.600 -0.065 0.000 0.988 3185 E CA 1.100 57.492 56.400 -0.012 0.000 0.811 3185 E CB 0.151 29.842 29.700 -0.015 0.000 0.746 3185 E HN 0.554 nan 8.360 nan 0.000 0.466 3186 E N -0.392 119.690 120.200 -0.197 0.000 2.028 3186 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 3186 E C 1.890 178.405 176.600 -0.141 0.000 0.988 3186 E CA 1.206 57.436 56.400 -0.284 0.000 0.799 3186 E CB -0.265 29.076 29.700 -0.597 0.000 0.755 3186 E HN 0.460 nan 8.360 nan 0.000 0.447 3187 W N 1.685 122.989 121.300 0.007 0.000 2.342 3187 W HA -0.190 4.470 4.660 -0.000 0.000 0.297 3187 W C 2.508 178.992 176.519 -0.059 0.000 1.213 3187 W CA 0.315 57.635 57.345 -0.042 0.000 1.251 3187 W CB -0.153 29.239 29.460 -0.114 0.000 1.136 3187 W HN 0.140 nan 8.180 nan 0.000 0.526 3188 Q N 0.423 120.311 119.800 0.147 0.000 2.020 3188 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 3188 Q C 2.554 178.592 176.000 0.062 0.000 0.982 3188 Q CA 1.667 57.515 55.803 0.076 0.000 0.838 3188 Q CB -0.768 28.001 28.738 0.051 0.000 0.899 3188 Q HN 0.307 nan 8.270 nan 0.000 0.423 3189 A N 0.765 123.609 122.820 0.040 0.000 2.024 3189 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 3189 A C 1.869 179.478 177.584 0.042 0.000 1.164 3189 A CA 1.397 53.449 52.037 0.025 0.000 0.643 3189 A CB -0.431 18.568 19.000 -0.003 0.000 0.806 3189 A HN 0.324 nan 8.150 nan 0.000 0.451 3190 M N -1.336 118.311 119.600 0.078 0.000 2.494 3190 M HA 0.193 4.673 4.480 -0.000 0.000 0.232 3190 M C 1.269 177.620 176.300 0.086 0.000 1.137 3190 M CA 0.660 56.018 55.300 0.097 0.000 1.012 3190 M CB 0.254 32.956 32.600 0.169 0.000 1.567 3190 M HN 0.598 nan 8.290 nan 0.000 0.486 3191 G N 0.891 109.735 108.800 0.073 0.000 2.148 3191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 3191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 3191 G C 0.122 175.046 174.900 0.040 0.000 0.981 3191 G CA -0.097 45.038 45.100 0.057 0.000 0.670 3191 G HN 0.333 nan 8.290 nan 0.000 0.528 3192 V N 1.043 120.983 119.914 0.043 0.000 2.872 3192 V HA 0.193 4.313 4.120 -0.000 0.000 0.307 3192 V C 1.832 177.884 176.094 -0.069 0.000 1.072 3192 V CA 1.177 63.460 62.300 -0.029 0.000 1.148 3192 V CB 1.294 33.081 31.823 -0.060 0.000 0.954 3192 V HN 0.386 nan 8.190 nan 0.000 0.490 3193 M N 2.579 122.118 119.600 -0.102 0.000 2.429 3193 M HA 0.138 4.618 4.480 -0.000 0.000 0.265 3193 M C 0.573 176.773 176.300 -0.165 0.000 1.120 3193 M CA 0.875 56.103 55.300 -0.120 0.000 1.173 3193 M CB 0.086 32.633 32.600 -0.088 0.000 1.343 3193 M HN 0.960 nan 8.290 nan 0.000 0.464 3194 N N -1.708 116.875 118.700 -0.196 0.000 3.106 3194 N HA 0.207 4.947 4.740 -0.000 0.000 0.253 3194 N C -1.885 173.471 175.510 -0.257 0.000 1.506 3194 N CA -0.634 52.296 53.050 -0.200 0.000 0.876 3194 N CB 1.190 39.619 38.487 -0.097 0.000 1.452 3194 N HN -0.123 nan 8.380 nan 0.000 0.542 3195 Y N -0.437 119.794 120.300 -0.114 0.000 2.393 3195 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 3195 Y C 0.108 175.926 175.900 -0.136 0.000 0.988 3195 Y CA -0.295 57.715 58.100 -0.150 0.000 1.078 3195 Y CB 1.597 39.945 38.460 -0.187 0.000 1.203 3195 Y HN 0.837 nan 8.280 nan 0.000 0.453 3196 E N 0.244 120.483 120.200 0.065 0.000 2.425 3196 E HA 0.534 4.883 4.350 -0.000 0.000 0.272 3196 E C -1.289 175.311 176.600 0.000 0.000 1.061 3196 E CA -0.722 55.687 56.400 0.014 0.000 0.877 3196 E CB 1.160 30.865 29.700 0.009 0.000 1.590 3196 E HN 0.437 nan 8.360 nan 0.000 0.462 3197 M N -0.366 119.238 119.600 0.008 0.000 2.414 3197 M HA 0.349 4.829 4.480 -0.000 0.000 0.357 3197 M C -0.288 176.017 176.300 0.007 0.000 1.059 3197 M CA 0.146 55.449 55.300 0.004 0.000 0.959 3197 M CB 0.735 33.347 32.600 0.020 0.000 1.522 3197 M HN 0.536 nan 8.290 nan 0.000 0.551 3198 E N -0.890 119.313 120.200 0.005 0.000 2.603 3198 E HA 0.078 4.428 4.350 -0.000 0.000 0.218 3198 E C 1.717 178.309 176.600 -0.013 0.000 0.878 3198 E CA 0.499 56.899 56.400 0.001 0.000 1.348 3198 E CB 0.347 30.053 29.700 0.011 0.000 1.318 3198 E HN 0.298 nan 8.360 nan 0.000 0.673 3199 S N 1.041 116.733 115.700 -0.013 0.000 2.370 3199 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 3199 S C 2.247 176.831 174.600 -0.026 0.000 1.033 3199 S CA 1.119 59.307 58.200 -0.021 0.000 1.011 3199 S CB -0.448 62.740 63.200 -0.020 0.000 0.852 3199 S HN 0.255 nan 8.310 nan 0.000 0.457 3200 A N 1.824 124.633 122.820 -0.019 0.000 1.908 3200 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 3200 A C 2.451 180.029 177.584 -0.011 0.000 1.181 3200 A CA 2.194 54.227 52.037 -0.007 0.000 0.627 3200 A CB -1.614 17.389 19.000 0.005 0.000 0.818 3200 A HN 0.585 nan 8.150 nan 0.000 0.445 3201 T N -0.185 114.354 114.554 -0.024 0.000 2.812 3201 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 3201 T C 1.856 176.459 174.700 -0.162 0.000 1.042 3201 T CA 1.305 63.372 62.100 -0.055 0.000 1.140 3201 T CB -0.345 68.508 68.868 -0.025 0.000 0.870 3201 T HN 0.337 nan 8.240 nan 0.000 0.445 3202 L N 1.403 122.547 121.223 -0.131 0.000 1.976 3202 L HA 0.028 4.368 4.340 -0.000 0.000 0.209 3202 L C 2.151 178.910 176.870 -0.185 0.000 1.071 3202 L CA 1.721 56.452 54.840 -0.181 0.000 0.746 3202 L CB -0.843 41.154 42.059 -0.104 0.000 0.890 3202 L HN 0.223 nan 8.230 nan 0.000 0.432 3203 L N -1.095 120.070 121.223 -0.098 0.000 2.083 3203 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 3203 L C 2.318 179.161 176.870 -0.044 0.000 1.083 3203 L CA 1.667 56.475 54.840 -0.053 0.000 0.752 3203 L CB -1.241 40.814 42.059 -0.006 0.000 0.899 3203 L HN 0.338 nan 8.230 nan 0.000 0.433 3204 T N 0.524 115.043 114.554 -0.058 0.000 2.732 3204 T HA -0.163 4.187 4.350 -0.000 0.000 0.261 3204 T C 1.874 176.442 174.700 -0.219 0.000 1.040 3204 T CA 1.688 63.767 62.100 -0.035 0.000 1.145 3204 T CB -0.227 68.657 68.868 0.028 0.000 0.866 3204 T HN 0.430 nan 8.240 nan 0.000 0.427 3205 M N 0.324 119.640 119.600 -0.472 0.000 2.213 3205 M HA -0.022 4.458 4.480 -0.000 0.000 0.263 3205 M C 2.215 178.220 176.300 -0.492 0.000 1.062 3205 M CA 1.482 56.263 55.300 -0.864 0.000 1.105 3205 M CB -1.143 30.423 32.600 -1.722 0.000 1.385 3205 M HN 0.167 nan 8.290 nan 0.000 0.417 3206 C N 1.150 120.235 119.300 -0.359 0.000 2.486 3206 C HA 0.218 4.678 4.460 -0.000 0.000 0.279 3206 C C 3.156 178.088 174.990 -0.096 0.000 1.302 3206 C CA 0.906 59.782 59.018 -0.238 0.000 1.720 3206 C CB -0.996 26.611 27.740 -0.222 0.000 2.030 3206 C HN 0.756 nan 8.230 nan 0.000 0.490 3207 A N -0.253 122.546 122.820 -0.036 0.000 2.167 3207 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 3207 A C 2.044 179.660 177.584 0.054 0.000 1.151 3207 A CA 1.454 53.546 52.037 0.093 0.000 0.735 3207 A CB -0.304 18.847 19.000 0.252 0.000 0.802 3207 A HN 0.534 nan 8.150 nan 0.000 0.467 3208 S N -1.104 114.510 115.700 -0.143 0.000 2.524 3208 S HA 0.106 4.576 4.470 -0.000 0.000 0.215 3208 S C 1.163 175.696 174.600 -0.113 0.000 0.986 3208 S CA 0.105 58.147 58.200 -0.264 0.000 0.911 3208 S CB 0.272 63.223 63.200 -0.414 0.000 0.805 3208 S HN 0.698 nan 8.310 nan 0.000 0.501 3209 Q N -0.209 119.546 119.800 -0.074 0.000 2.093 3209 Q HA 0.309 4.649 4.340 -0.000 0.000 0.217 3209 Q C 0.752 176.750 176.000 -0.003 0.000 0.785 3209 Q CA 0.135 55.919 55.803 -0.032 0.000 1.038 3209 Q CB 1.351 30.065 28.738 -0.039 0.000 1.190 3209 Q HN 0.470 nan 8.270 nan 0.000 0.468 3210 G N 1.177 109.983 108.800 0.011 0.000 2.143 3210 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.249 3210 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.249 3210 G C -0.100 174.831 174.900 0.052 0.000 0.981 3210 G CA -0.089 45.033 45.100 0.037 0.000 0.665 3210 G HN 0.240 nan 8.290 nan 0.000 0.528 3211 L N 0.334 121.581 121.223 0.039 0.000 2.307 3211 L HA 0.601 4.941 4.340 -0.000 0.000 0.282 3211 L C 1.018 177.946 176.870 0.097 0.000 1.051 3211 L CA -0.995 53.900 54.840 0.093 0.000 0.804 3211 L CB 1.182 43.267 42.059 0.043 0.000 1.197 3211 L HN 0.055 nan 8.230 nan 0.000 0.431 3212 R N 2.155 122.748 120.500 0.155 0.000 2.349 3212 R HA 0.764 5.104 4.340 -0.000 0.000 0.299 3212 R C -0.613 175.793 176.300 0.177 0.000 1.027 3212 R CA -0.449 55.729 56.100 0.130 0.000 0.958 3212 R CB 1.569 31.931 30.300 0.104 0.000 1.047 3212 R HN 0.744 nan 8.270 nan 0.000 0.468 3213 A N 1.281 124.169 122.820 0.113 0.000 2.520 3213 A HA 0.731 5.051 4.320 -0.000 0.000 0.298 3213 A C -0.816 176.807 177.584 0.065 0.000 1.051 3213 A CA -0.608 51.497 52.037 0.113 0.000 0.690 3213 A CB 2.150 21.178 19.000 0.048 0.000 1.281 3213 A HN 0.765 nan 8.150 nan 0.000 0.402 3214 G N -0.175 108.661 108.800 0.060 0.000 2.569 3214 G HA2 0.716 4.676 3.960 -0.000 0.000 0.300 3214 G HA3 0.716 4.676 3.960 -0.000 0.000 0.300 3214 G C -1.064 173.850 174.900 0.022 0.000 1.269 3214 G CA -0.579 44.537 45.100 0.026 0.000 0.959 3214 G HN 1.308 nan 8.290 nan 0.000 0.478 3215 M N 1.736 121.340 119.600 0.006 0.000 2.224 3215 M HA 0.660 5.140 4.480 -0.000 0.000 0.281 3215 M C -1.874 174.423 176.300 -0.006 0.000 1.025 3215 M CA -0.802 54.500 55.300 0.004 0.000 0.954 3215 M CB 1.841 34.441 32.600 0.001 0.000 1.639 3215 M HN 0.675 nan 8.290 nan 0.000 0.461 3216 V N 4.332 124.242 119.914 -0.007 0.000 2.789 3216 V HA 1.056 5.176 4.120 -0.000 0.000 0.311 3216 V C -1.507 174.582 176.094 -0.008 0.000 1.073 3216 V CA 0.180 62.471 62.300 -0.015 0.000 0.921 3216 V CB 1.863 33.669 31.823 -0.030 0.000 1.009 3216 V HN 1.234 nan 8.190 nan 0.000 0.426 3217 A N 3.784 126.602 122.820 -0.004 0.000 2.549 3217 A HA 0.894 5.214 4.320 -0.000 0.000 0.297 3217 A C -0.306 177.287 177.584 0.015 0.000 1.061 3217 A CA -0.141 51.899 52.037 0.005 0.000 0.690 3217 A CB 1.837 20.841 19.000 0.007 0.000 1.287 3217 A HN 1.572 nan 8.150 nan 0.000 0.402 3218 G N 0.111 108.926 108.800 0.024 0.000 2.343 3218 G HA2 0.531 4.491 3.960 -0.000 0.000 0.319 3218 G HA3 0.531 4.491 3.960 -0.000 0.000 0.319 3218 G C -0.551 174.372 174.900 0.037 0.000 1.126 3218 G CA -0.369 44.757 45.100 0.042 0.000 0.889 3218 G HN 0.889 nan 8.290 nan 0.000 0.457 3219 V N 3.646 123.584 119.914 0.039 0.000 2.470 3219 V HA 0.099 4.219 4.120 -0.000 0.000 0.276 3219 V C 1.397 177.507 176.094 0.027 0.000 1.040 3219 V CA 0.134 62.449 62.300 0.025 0.000 1.008 3219 V CB 0.826 32.657 31.823 0.014 0.000 0.990 3219 V HN 0.758 nan 8.190 nan 0.000 0.477 3220 I N 3.490 124.077 120.570 0.027 0.000 3.939 3220 I HA 0.463 4.633 4.170 -0.000 0.000 0.313 3220 I C 0.364 176.498 176.117 0.028 0.000 1.274 3220 I CA 0.454 61.772 61.300 0.030 0.000 1.301 3220 I CB 0.976 38.999 38.000 0.039 0.000 1.105 3220 I HN 0.427 nan 8.210 nan 0.000 0.427 3221 V N 1.418 121.347 119.914 0.024 0.000 3.087 3221 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 3221 V C -1.804 174.295 176.094 0.009 0.000 1.187 3221 V CA -0.613 61.700 62.300 0.022 0.000 0.999 3221 V CB 2.386 34.229 31.823 0.033 0.000 1.049 3221 V HN 0.367 nan 8.190 nan 0.000 0.431 3222 N N 4.101 122.806 118.700 0.008 0.000 2.524 3222 N HA 0.351 5.091 4.740 -0.000 0.000 0.261 3222 N C 0.683 176.202 175.510 0.015 0.000 0.998 3222 N CA -0.605 52.444 53.050 -0.001 0.000 0.915 3222 N CB 1.583 40.064 38.487 -0.011 0.000 1.187 3222 N HN 0.608 nan 8.380 nan 0.000 0.507 3223 R N 0.842 121.357 120.500 0.026 0.000 2.316 3223 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 3223 R C 1.552 177.880 176.300 0.047 0.000 1.137 3223 R CA 1.422 57.551 56.100 0.048 0.000 1.012 3223 R CB -0.915 29.439 30.300 0.089 0.000 0.859 3223 R HN 0.728 nan 8.270 nan 0.000 0.474 3224 T N -3.259 111.314 114.554 0.032 0.000 3.004 3224 T HA 0.053 4.403 4.350 -0.000 0.000 0.243 3224 T C 1.031 175.746 174.700 0.026 0.000 1.020 3224 T CA -0.255 61.864 62.100 0.031 0.000 1.145 3224 T CB 0.231 69.114 68.868 0.026 0.000 0.876 3224 T HN 0.114 nan 8.240 nan 0.000 0.449 3225 Q N 1.448 121.260 119.800 0.020 0.000 2.614 3225 Q HA 0.256 4.596 4.340 -0.000 0.000 0.244 3225 Q C -0.887 175.127 176.000 0.023 0.000 1.097 3225 Q CA 0.286 56.100 55.803 0.019 0.000 0.986 3225 Q CB 0.217 28.963 28.738 0.014 0.000 1.308 3225 Q HN 0.495 nan 8.270 nan 0.000 0.546 3226 Q N 0.974 120.786 119.800 0.021 0.000 2.454 3226 Q HA 0.447 4.787 4.340 -0.000 0.000 0.255 3226 Q C -1.287 174.725 176.000 0.021 0.000 1.034 3226 Q CA -0.196 55.621 55.803 0.023 0.000 0.736 3226 Q CB 1.765 30.515 28.738 0.020 0.000 1.210 3226 Q HN 0.454 nan 8.270 nan 0.000 0.500 3227 E N 1.465 121.679 120.200 0.023 0.000 2.417 3227 E HA 0.518 4.868 4.350 -0.000 0.000 0.280 3227 E C -1.555 175.059 176.600 0.024 0.000 1.112 3227 E CA -0.703 55.710 56.400 0.021 0.000 0.863 3227 E CB 1.263 30.973 29.700 0.017 0.000 1.346 3227 E HN 0.378 nan 8.360 nan 0.000 0.443 3228 I N 1.469 122.053 120.570 0.022 0.000 2.569 3228 I HA 0.363 4.533 4.170 -0.000 0.000 0.296 3228 I C -2.350 173.779 176.117 0.020 0.000 1.028 3228 I CA -2.201 59.113 61.300 0.024 0.000 1.082 3228 I CB 1.264 39.278 38.000 0.023 0.000 1.264 3228 I HN 0.362 nan 8.210 nan 0.000 0.429 3229 P HA -0.113 nan 4.420 nan 0.000 0.214 3229 P C 0.214 177.520 177.300 0.011 0.000 0.970 3229 P CA 0.628 63.738 63.100 0.017 0.000 1.047 3229 P CB -0.251 31.460 31.700 0.018 0.000 1.015 3230 N N 2.651 121.356 118.700 0.008 0.000 2.204 3230 N HA -0.327 4.413 4.740 -0.000 0.000 0.192 3230 N C 1.136 176.648 175.510 0.003 0.000 0.938 3230 N CA 2.098 55.151 53.050 0.005 0.000 0.904 3230 N CB -0.445 38.043 38.487 0.001 0.000 1.069 3230 N HN 0.473 nan 8.380 nan 0.000 0.711 3231 A N -1.593 121.227 122.820 0.001 0.000 3.088 3231 A HA 0.077 4.397 4.320 -0.000 0.000 0.163 3231 A C 1.116 178.699 177.584 -0.002 0.000 1.387 3231 A CA 0.016 52.053 52.037 0.000 0.000 1.739 3231 A CB -0.335 18.665 19.000 -0.002 0.000 1.635 3231 A HN 0.101 nan 8.150 nan 0.000 0.721 3232 E N 0.570 120.767 120.200 -0.004 0.000 2.358 3232 E HA -0.049 4.300 4.350 -0.000 0.000 0.195 3232 E C 1.742 178.339 176.600 -0.005 0.000 1.010 3232 E CA 0.951 57.347 56.400 -0.007 0.000 0.856 3232 E CB -0.098 29.595 29.700 -0.012 0.000 0.795 3232 E HN 0.631 nan 8.360 nan 0.000 0.504 3233 T N 1.547 116.099 114.554 -0.003 0.000 2.464 3233 T HA -0.308 4.042 4.350 -0.000 0.000 0.245 3233 T C 1.862 176.566 174.700 0.007 0.000 1.298 3233 T CA 2.443 64.543 62.100 0.001 0.000 1.152 3233 T CB -0.177 68.694 68.868 0.006 0.000 0.854 3233 T HN 0.122 nan 8.240 nan 0.000 0.428 3234 M N 0.100 119.706 119.600 0.010 0.000 2.296 3234 M HA 0.034 4.514 4.480 -0.000 0.000 0.265 3234 M C 2.451 178.758 176.300 0.012 0.000 1.064 3234 M CA 1.441 56.750 55.300 0.015 0.000 1.109 3234 M CB -0.220 32.389 32.600 0.015 0.000 1.396 3234 M HN 0.251 nan 8.290 nan 0.000 0.430 3235 K N 0.434 120.837 120.400 0.006 0.000 2.007 3235 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 3235 K C 2.180 178.784 176.600 0.007 0.000 1.047 3235 K CA 1.486 57.775 56.287 0.002 0.000 0.937 3235 K CB -0.007 32.491 32.500 -0.003 0.000 0.718 3235 K HN 0.077 nan 8.250 nan 0.000 0.438 3236 Q N 0.336 120.137 119.800 0.002 0.000 2.167 3236 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 3236 Q C 1.585 177.600 176.000 0.026 0.000 0.970 3236 Q CA 2.047 57.849 55.803 -0.001 0.000 0.855 3236 Q CB -0.372 28.349 28.738 -0.029 0.000 0.911 3236 Q HN 0.236 nan 8.270 nan 0.000 0.438 3237 T N 0.450 115.022 114.554 0.031 0.000 2.701 3237 T HA -0.160 4.190 4.350 -0.000 0.000 0.263 3237 T C 1.482 176.241 174.700 0.099 0.000 1.040 3237 T CA 1.418 63.562 62.100 0.074 0.000 1.147 3237 T CB -0.290 68.609 68.868 0.051 0.000 0.865 3237 T HN 0.524 nan 8.240 nan 0.000 0.426 3238 E N 1.025 121.256 120.200 0.052 0.000 2.038 3238 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 3238 E C 2.351 178.971 176.600 0.033 0.000 1.000 3238 E CA 1.611 58.031 56.400 0.032 0.000 0.803 3238 E CB -0.108 29.599 29.700 0.012 0.000 0.750 3238 E HN 0.573 nan 8.360 nan 0.000 0.448 3239 S N -0.606 115.117 115.700 0.038 0.000 2.442 3239 S HA -0.214 4.256 4.470 -0.000 0.000 0.236 3239 S C 1.851 176.493 174.600 0.071 0.000 1.007 3239 S CA 1.362 59.582 58.200 0.032 0.000 0.965 3239 S CB -0.383 62.831 63.200 0.024 0.000 0.773 3239 S HN 0.412 nan 8.310 nan 0.000 0.504 3240 H N 2.157 121.216 119.070 -0.018 0.000 2.294 3240 H HA 0.353 4.909 4.556 -0.000 0.000 0.306 3240 H C 2.264 177.582 175.328 -0.017 0.000 1.065 3240 H CA 1.651 57.689 56.048 -0.016 0.000 1.343 3240 H CB -0.887 28.867 29.762 -0.012 0.000 1.396 3240 H HN 0.408 nan 8.280 nan 0.000 0.506 3241 A N 0.097 122.870 122.820 -0.078 0.000 2.015 3241 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 3241 A C 2.610 180.135 177.584 -0.099 0.000 1.163 3241 A CA 1.358 53.313 52.037 -0.137 0.000 0.646 3241 A CB -0.875 18.095 19.000 -0.049 0.000 0.806 3241 A HN 0.340 nan 8.150 nan 0.000 0.448 3242 V N -0.002 119.878 119.914 -0.057 0.000 2.568 3242 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 3242 V C 2.379 178.436 176.094 -0.062 0.000 1.072 3242 V CA 2.328 64.599 62.300 -0.050 0.000 1.084 3242 V CB -0.563 31.238 31.823 -0.037 0.000 0.676 3242 V HN 0.573 nan 8.190 nan 0.000 0.469 3243 K N -0.726 119.628 120.400 -0.078 0.000 2.137 3243 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 3243 K C 1.977 178.519 176.600 -0.096 0.000 1.052 3243 K CA 0.894 57.135 56.287 -0.076 0.000 0.961 3243 K CB -0.167 32.296 32.500 -0.062 0.000 0.741 3243 K HN 0.283 nan 8.250 nan 0.000 0.452 3244 I N 0.748 121.231 120.570 -0.145 0.000 2.127 3244 I HA -0.260 3.910 4.170 -0.000 0.000 0.241 3244 I C 2.248 178.312 176.117 -0.088 0.000 1.075 3244 I CA 1.106 62.326 61.300 -0.134 0.000 1.334 3244 I CB -0.583 37.315 38.000 -0.170 0.000 1.040 3244 I HN -0.070 nan 8.210 nan 0.000 0.405 3245 V N -0.118 119.750 119.914 -0.076 0.000 2.343 3245 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 3245 V C 2.467 178.533 176.094 -0.047 0.000 1.051 3245 V CA 1.759 64.027 62.300 -0.054 0.000 1.036 3245 V CB -0.053 31.745 31.823 -0.040 0.000 0.654 3245 V HN 0.242 nan 8.190 nan 0.000 0.451 3246 V N 0.058 119.944 119.914 -0.048 0.000 2.343 3246 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 3246 V C 2.529 178.599 176.094 -0.040 0.000 1.051 3246 V CA 2.357 64.632 62.300 -0.041 0.000 1.036 3246 V CB -0.687 31.112 31.823 -0.040 0.000 0.654 3246 V HN 0.688 nan 8.190 nan 0.000 0.451 3247 E N 0.403 120.575 120.200 -0.046 0.000 2.204 3247 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 3247 E C 2.027 178.600 176.600 -0.044 0.000 0.989 3247 E CA 1.386 57.760 56.400 -0.043 0.000 0.824 3247 E CB -0.298 29.372 29.700 -0.049 0.000 0.756 3247 E HN 0.550 nan 8.360 nan 0.000 0.477 3248 A N 0.681 123.472 122.820 -0.048 0.000 1.874 3248 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 3248 A C 2.453 180.012 177.584 -0.041 0.000 1.189 3248 A CA 1.553 53.561 52.037 -0.049 0.000 0.615 3248 A CB -1.032 17.937 19.000 -0.052 0.000 0.830 3248 A HN 0.354 nan 8.150 nan 0.000 0.443 3249 A N -0.180 122.618 122.820 -0.038 0.000 1.948 3249 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 3249 A C 2.223 179.788 177.584 -0.032 0.000 1.177 3249 A CA 1.932 53.947 52.037 -0.035 0.000 0.636 3249 A CB -0.582 18.396 19.000 -0.036 0.000 0.815 3249 A HN 0.542 nan 8.150 nan 0.000 0.449 3250 R N -0.454 120.028 120.500 -0.031 0.000 2.117 3250 R HA -0.174 4.166 4.340 -0.000 0.000 0.243 3250 R C 2.217 178.502 176.300 -0.025 0.000 1.143 3250 R CA 1.903 57.988 56.100 -0.026 0.000 0.968 3250 R CB -0.185 30.100 30.300 -0.025 0.000 0.863 3250 R HN 0.583 nan 8.270 nan 0.000 0.444 3251 R N -0.284 120.198 120.500 -0.029 0.000 2.236 3251 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 3251 R C 1.452 177.737 176.300 -0.025 0.000 1.036 3251 R CA 0.599 56.682 56.100 -0.028 0.000 1.001 3251 R CB 0.160 30.438 30.300 -0.036 0.000 0.896 3251 R HN 0.250 nan 8.270 nan 0.000 0.464 3252 L N 0.511 121.718 121.223 -0.026 0.000 2.700 3252 L HA 0.257 4.597 4.340 -0.000 0.000 0.234 3252 L C 0.340 177.197 176.870 -0.021 0.000 1.156 3252 L CA -0.156 54.671 54.840 -0.022 0.000 0.946 3252 L CB 0.040 42.084 42.059 -0.024 0.000 1.216 3252 L HN 0.033 nan 8.230 nan 0.000 0.493 3253 L N 0.000 121.210 121.223 -0.021 0.000 2.949 3253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 3253 L CA 0.000 54.828 54.840 -0.021 0.000 0.813 3253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 3253 L HN 0.000 nan 8.230 nan 0.000 0.502