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 3ddo_1_C DATA FIRST_RESID 3002 DATA SEQUENCE SKSDVFHLGL TKNDLQGAQL AIVPGDPERV EKIAALMDKP VKLASHREFT DATA SEQUENCE SWRAELDGKA VIVCSTGIGG PSTSIAVEEL AQLGIRTFLR IGTTGAIQPH DATA SEQUENCE INVGDVLVTT ASVRLDGASL HFAPMEFPAV ADFACTTALV EAAKSIGATT DATA SEQUENCE HVGVTASSDT FYPGQERYDT YSGRVVRRFK GSMEEWQAMG VMNYEMESAT DATA SEQUENCE LLTMCASQGL RAGMVAGVIV NRTQQXXXNA ETMKQTESHA VKIVVEAARR DATA SEQUENCE LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3002 S HA 0.000 nan 4.470 nan 0.000 0.327 3002 S C 0.000 174.598 174.600 -0.003 0.000 1.055 3002 S CA 0.000 58.206 58.200 0.010 0.000 1.107 3002 S CB 0.000 63.214 63.200 0.023 0.000 0.593 3003 K N 1.267 121.660 120.400 -0.011 0.000 2.382 3003 K HA 0.624 4.944 4.320 0.000 0.000 0.275 3003 K C -0.267 176.312 176.600 -0.035 0.000 1.009 3003 K CA -0.091 56.181 56.287 -0.025 0.000 0.970 3003 K CB 0.837 33.321 32.500 -0.026 0.000 0.934 3003 K HN 0.696 nan 8.250 nan 0.000 0.479 3004 S N 0.804 116.469 115.700 -0.058 0.000 2.541 3004 S HA 0.271 4.742 4.470 0.000 0.000 0.280 3004 S C -0.531 174.001 174.600 -0.114 0.000 1.112 3004 S CA -0.742 57.411 58.200 -0.079 0.000 0.925 3004 S CB 1.252 64.392 63.200 -0.100 0.000 1.067 3004 S HN 0.536 nan 8.310 nan 0.000 0.479 3005 D N 1.556 121.886 120.400 -0.118 0.000 2.350 3005 D HA 0.155 4.795 4.640 0.000 0.000 0.213 3005 D C 0.662 176.818 176.300 -0.240 0.000 1.031 3005 D CA 0.789 54.699 54.000 -0.150 0.000 0.861 3005 D CB 0.552 41.291 40.800 -0.102 0.000 0.926 3005 D HN 0.452 nan 8.370 nan 0.000 0.520 3006 V N -3.441 116.324 119.914 -0.248 0.000 3.130 3006 V HA 0.435 4.555 4.120 0.000 0.000 0.310 3006 V C 0.689 176.599 176.094 -0.306 0.000 1.158 3006 V CA -0.943 61.167 62.300 -0.316 0.000 1.029 3006 V CB 1.281 33.021 31.823 -0.139 0.000 1.057 3006 V HN -0.188 nan 8.190 nan 0.000 0.436 3007 F N -0.389 119.514 119.950 -0.079 0.000 2.293 3007 F HA 0.084 4.611 4.527 -0.000 0.000 0.297 3007 F C 2.078 177.656 175.800 -0.370 0.000 1.089 3007 F CA 1.997 59.865 58.000 -0.220 0.000 1.377 3007 F CB 0.028 38.871 39.000 -0.262 0.000 1.051 3007 F HN 0.708 nan 8.300 nan 0.000 0.511 3008 H N -1.606 117.506 119.070 0.069 0.000 2.594 3008 H HA 0.210 4.766 4.556 0.000 0.000 0.274 3008 H C 1.868 177.190 175.328 -0.010 0.000 0.982 3008 H CA 0.394 56.459 56.048 0.028 0.000 1.228 3008 H CB -0.008 29.748 29.762 -0.011 0.000 1.447 3008 H HN 0.023 nan 8.280 nan 0.000 0.485 3009 L N -0.162 121.084 121.223 0.038 0.000 2.395 3009 L HA 0.156 4.497 4.340 0.000 0.000 0.218 3009 L C 1.068 178.035 176.870 0.162 0.000 1.130 3009 L CA 0.714 55.603 54.840 0.081 0.000 0.826 3009 L CB -0.201 41.854 42.059 -0.006 0.000 0.941 3009 L HN 0.544 nan 8.230 nan 0.000 0.451 3010 G N 1.238 110.029 108.800 -0.015 0.000 2.225 3010 G HA2 -0.260 3.701 3.960 0.000 0.000 0.264 3010 G HA3 -0.260 3.701 3.960 0.000 0.000 0.264 3010 G C -0.185 174.750 174.900 0.059 0.000 1.060 3010 G CA 0.039 45.117 45.100 -0.036 0.000 0.833 3010 G HN 0.243 nan 8.290 nan 0.000 0.498 3011 L N -0.098 121.133 121.223 0.013 0.000 2.354 3011 L HA 0.825 5.165 4.340 0.000 0.000 0.264 3011 L C 0.738 177.594 176.870 -0.024 0.000 1.008 3011 L CA -0.600 54.246 54.840 0.010 0.000 0.819 3011 L CB 2.408 44.479 42.059 0.020 0.000 1.339 3011 L HN 0.357 nan 8.230 nan 0.000 0.420 3012 T N -3.188 111.353 114.554 -0.022 0.000 2.950 3012 T HA 0.377 4.727 4.350 0.000 0.000 0.288 3012 T C 0.688 175.372 174.700 -0.027 0.000 1.035 3012 T CA -0.898 61.183 62.100 -0.033 0.000 1.028 3012 T CB 2.030 70.880 68.868 -0.030 0.000 1.109 3012 T HN 0.523 nan 8.240 nan 0.000 0.514 3013 K N 0.429 120.811 120.400 -0.030 0.000 2.103 3013 K HA -0.181 4.140 4.320 0.000 0.000 0.207 3013 K C 2.102 178.689 176.600 -0.021 0.000 1.048 3013 K CA 1.618 57.890 56.287 -0.025 0.000 0.930 3013 K CB -0.372 32.114 32.500 -0.025 0.000 0.716 3013 K HN 0.571 nan 8.250 nan 0.000 0.444 3014 N N 1.516 120.204 118.700 -0.022 0.000 2.149 3014 N HA -0.174 4.566 4.740 0.000 0.000 0.188 3014 N C 1.160 176.659 175.510 -0.019 0.000 1.019 3014 N CA 1.521 54.560 53.050 -0.020 0.000 0.857 3014 N CB -0.133 38.342 38.487 -0.020 0.000 0.997 3014 N HN 0.113 nan 8.380 nan 0.000 0.426 3015 D N -0.447 119.942 120.400 -0.019 0.000 2.182 3015 D HA -0.115 4.525 4.640 0.000 0.000 0.201 3015 D C 1.536 177.827 176.300 -0.015 0.000 0.986 3015 D CA 0.647 54.636 54.000 -0.019 0.000 0.847 3015 D CB -0.099 40.693 40.800 -0.014 0.000 0.942 3015 D HN 0.275 nan 8.370 nan 0.000 0.467 3016 L N 0.340 121.554 121.223 -0.014 0.000 2.418 3016 L HA 0.023 4.363 4.340 0.000 0.000 0.218 3016 L C 0.793 177.654 176.870 -0.015 0.000 1.125 3016 L CA 0.584 55.416 54.840 -0.013 0.000 0.835 3016 L CB -0.381 41.667 42.059 -0.018 0.000 0.953 3016 L HN 0.004 nan 8.230 nan 0.000 0.454 3017 Q N -0.275 119.516 119.800 -0.016 0.000 2.435 3017 Q HA -0.297 4.043 4.340 0.000 0.000 0.286 3017 Q C 1.133 177.124 176.000 -0.016 0.000 1.229 3017 Q CA 0.432 56.227 55.803 -0.015 0.000 0.884 3017 Q CB -2.125 26.606 28.738 -0.013 0.000 1.245 3017 Q HN 0.636 nan 8.270 nan 0.000 0.488 3018 G N -1.927 106.862 108.800 -0.019 0.000 2.175 3018 G HA2 -0.247 3.713 3.960 0.000 0.000 0.244 3018 G HA3 -0.247 3.713 3.960 0.000 0.000 0.244 3018 G C 0.289 175.172 174.900 -0.027 0.000 0.982 3018 G CA 0.154 45.242 45.100 -0.021 0.000 0.641 3018 G HN 1.142 nan 8.290 nan 0.000 0.527 3019 A N -0.295 122.507 122.820 -0.030 0.000 2.540 3019 A HA 0.542 4.863 4.320 0.000 0.000 0.239 3019 A C 1.047 178.593 177.584 -0.064 0.000 1.061 3019 A CA 1.487 53.498 52.037 -0.043 0.000 0.758 3019 A CB 0.192 19.168 19.000 -0.040 0.000 0.991 3019 A HN 0.606 nan 8.150 nan 0.000 0.502 3020 Q N 0.691 120.444 119.800 -0.079 0.000 2.164 3020 Q HA 0.352 4.692 4.340 0.000 0.000 0.226 3020 Q C -0.475 175.422 176.000 -0.173 0.000 0.813 3020 Q CA -0.003 55.736 55.803 -0.106 0.000 0.978 3020 Q CB 0.754 29.449 28.738 -0.072 0.000 1.149 3020 Q HN 0.718 nan 8.270 nan 0.000 0.489 3021 L N 0.605 121.729 121.223 -0.165 0.000 2.386 3021 L HA 0.825 5.165 4.340 0.000 0.000 0.271 3021 L C -1.737 175.010 176.870 -0.204 0.000 0.993 3021 L CA -0.714 54.003 54.840 -0.206 0.000 0.819 3021 L CB 1.680 43.667 42.059 -0.121 0.000 1.294 3021 L HN -0.082 nan 8.230 nan 0.000 0.414 3022 A N 5.745 128.390 122.820 -0.291 0.000 2.355 3022 A HA 0.719 5.040 4.320 0.000 0.000 0.317 3022 A C -0.934 176.617 177.584 -0.054 0.000 1.094 3022 A CA -0.567 51.375 52.037 -0.159 0.000 0.764 3022 A CB 1.058 19.954 19.000 -0.173 0.000 1.230 3022 A HN 0.677 nan 8.150 nan 0.000 0.448 3023 I N 2.441 123.013 120.570 0.003 0.000 2.365 3023 I HA 0.387 4.558 4.170 0.000 0.000 0.291 3023 I C -0.241 175.919 176.117 0.072 0.000 1.004 3023 I CA -0.617 60.704 61.300 0.034 0.000 1.311 3023 I CB 1.779 39.788 38.000 0.015 0.000 1.401 3023 I HN 0.463 nan 8.210 nan 0.000 0.491 3024 V N 5.452 125.424 119.914 0.095 0.000 2.320 3024 V HA 0.495 4.615 4.120 0.000 0.000 0.268 3024 V C -2.592 173.550 176.094 0.079 0.000 1.021 3024 V CA -1.872 60.497 62.300 0.115 0.000 0.813 3024 V CB 0.513 32.442 31.823 0.176 0.000 1.054 3024 V HN 0.461 nan 8.190 nan 0.000 0.444 3025 P HA 0.302 nan 4.420 nan 0.000 0.276 3025 P C 0.954 178.280 177.300 0.043 0.000 1.261 3025 P CA 0.321 63.444 63.100 0.037 0.000 0.800 3025 P CB 1.830 33.540 31.700 0.017 0.000 1.066 3026 G N -0.139 108.677 108.800 0.026 0.000 2.395 3026 G HA2 -0.082 3.879 3.960 0.000 0.000 0.214 3026 G HA3 -0.082 3.879 3.960 0.000 0.000 0.214 3026 G C 0.311 175.214 174.900 0.005 0.000 1.177 3026 G CA 0.486 45.598 45.100 0.019 0.000 0.794 3026 G HN 0.503 nan 8.290 nan 0.000 0.532 3027 D N 0.359 120.756 120.400 -0.004 0.000 2.295 3027 D HA 0.288 4.928 4.640 0.000 0.000 0.248 3027 D C -1.451 174.843 176.300 -0.010 0.000 1.154 3027 D CA -2.335 51.655 54.000 -0.017 0.000 0.857 3027 D CB 1.943 42.730 40.800 -0.023 0.000 1.117 3027 D HN -0.082 nan 8.370 nan 0.000 0.468 3028 P HA -0.149 nan 4.420 nan 0.000 0.217 3028 P C 0.953 178.250 177.300 -0.006 0.000 1.148 3028 P CA 0.966 64.073 63.100 0.012 0.000 0.828 3028 P CB 0.310 32.015 31.700 0.009 0.000 0.783 3029 E N -0.221 119.966 120.200 -0.022 0.000 2.268 3029 E HA -0.156 4.194 4.350 0.000 0.000 0.195 3029 E C 1.722 178.281 176.600 -0.069 0.000 0.995 3029 E CA 0.716 57.093 56.400 -0.037 0.000 0.836 3029 E CB -0.067 29.614 29.700 -0.031 0.000 0.763 3029 E HN 0.153 nan 8.360 nan 0.000 0.491 3030 R N -0.222 120.240 120.500 -0.064 0.000 2.275 3030 R HA 0.028 4.369 4.340 0.000 0.000 0.199 3030 R C 2.095 178.317 176.300 -0.130 0.000 0.989 3030 R CA 0.451 56.501 56.100 -0.082 0.000 1.016 3030 R CB 0.156 30.427 30.300 -0.048 0.000 0.918 3030 R HN 0.127 nan 8.270 nan 0.000 0.473 3031 V N 1.667 121.497 119.914 -0.140 0.000 2.261 3031 V HA -0.265 3.855 4.120 0.000 0.000 0.246 3031 V C 2.428 178.225 176.094 -0.494 0.000 1.047 3031 V CA 2.097 64.279 62.300 -0.197 0.000 1.015 3031 V CB -0.476 31.309 31.823 -0.065 0.000 0.642 3031 V HN 0.367 nan 8.190 nan 0.000 0.446 3032 E N 0.242 119.994 120.200 -0.746 0.000 2.118 3032 E HA -0.269 4.081 4.350 0.000 0.000 0.195 3032 E C 2.219 178.424 176.600 -0.658 0.000 0.992 3032 E CA 1.464 57.134 56.400 -1.217 0.000 0.804 3032 E CB -0.046 29.070 29.700 -0.973 0.000 0.741 3032 E HN 0.599 nan 8.360 nan 0.000 0.458 3033 K N 0.092 120.268 120.400 -0.374 0.000 2.057 3033 K HA -0.113 4.208 4.320 0.000 0.000 0.207 3033 K C 2.189 178.677 176.600 -0.186 0.000 1.049 3033 K CA 1.438 57.589 56.287 -0.227 0.000 0.931 3033 K CB -0.094 32.318 32.500 -0.146 0.000 0.714 3033 K HN 0.221 nan 8.250 nan 0.000 0.440 3034 I N 1.007 121.469 120.570 -0.180 0.000 2.202 3034 I HA -0.237 3.933 4.170 0.000 0.000 0.242 3034 I C 2.487 178.532 176.117 -0.120 0.000 1.091 3034 I CA 0.994 62.222 61.300 -0.120 0.000 1.368 3034 I CB -0.361 37.587 38.000 -0.086 0.000 1.058 3034 I HN 0.128 nan 8.210 nan 0.000 0.410 3035 A N 0.780 123.491 122.820 -0.181 0.000 1.978 3035 A HA -0.181 4.139 4.320 0.000 0.000 0.220 3035 A C 2.459 179.997 177.584 -0.076 0.000 1.170 3035 A CA 1.814 53.791 52.037 -0.100 0.000 0.636 3035 A CB -0.778 18.162 19.000 -0.101 0.000 0.810 3035 A HN 0.448 nan 8.150 nan 0.000 0.448 3036 A N -0.579 122.150 122.820 -0.151 0.000 2.121 3036 A HA 0.110 4.430 4.320 0.000 0.000 0.218 3036 A C 1.894 179.450 177.584 -0.047 0.000 1.154 3036 A CA 1.079 53.063 52.037 -0.090 0.000 0.679 3036 A CB -0.451 18.475 19.000 -0.124 0.000 0.795 3036 A HN 0.488 nan 8.150 nan 0.000 0.458 3037 L N -1.309 119.884 121.223 -0.051 0.000 2.492 3037 L HA 0.117 4.457 4.340 0.000 0.000 0.223 3037 L C 1.011 177.868 176.870 -0.021 0.000 1.132 3037 L CA 0.101 54.919 54.840 -0.037 0.000 0.850 3037 L CB -0.328 41.705 42.059 -0.044 0.000 0.966 3037 L HN 0.430 nan 8.230 nan 0.000 0.454 3038 M N -1.365 118.229 119.600 -0.008 0.000 2.792 3038 M HA 0.294 4.775 4.480 0.000 0.000 0.294 3038 M C -0.635 175.676 176.300 0.020 0.000 1.215 3038 M CA -0.857 54.447 55.300 0.005 0.000 0.883 3038 M CB 1.225 33.832 32.600 0.011 0.000 1.620 3038 M HN -0.182 nan 8.290 nan 0.000 0.511 3039 D N 1.046 121.459 120.400 0.021 0.000 2.313 3039 D HA 0.168 4.808 4.640 0.000 0.000 0.247 3039 D C -0.364 175.961 176.300 0.041 0.000 1.094 3039 D CA -0.007 54.008 54.000 0.025 0.000 0.925 3039 D CB 0.655 41.464 40.800 0.015 0.000 1.188 3039 D HN 0.435 nan 8.370 nan 0.000 0.430 3040 K N -0.402 120.024 120.400 0.043 0.000 3.177 3040 K HA -0.143 4.178 4.320 0.000 0.000 0.266 3040 K C -2.254 174.396 176.600 0.083 0.000 0.937 3040 K CA 0.116 56.433 56.287 0.050 0.000 0.702 3040 K CB -1.364 31.154 32.500 0.030 0.000 1.365 3040 K HN 0.395 nan 8.250 nan 0.000 0.466 3041 P HA 0.185 nan 4.420 nan 0.000 0.275 3041 P C -0.436 177.018 177.300 0.257 0.000 1.227 3041 P CA -0.164 63.088 63.100 0.254 0.000 0.781 3041 P CB 1.625 33.506 31.700 0.302 0.000 0.906 3042 V N 2.527 122.544 119.914 0.171 0.000 2.851 3042 V HA 0.311 4.431 4.120 0.000 0.000 0.307 3042 V C -0.491 175.102 176.094 -0.836 0.000 1.129 3042 V CA -1.123 61.014 62.300 -0.273 0.000 0.932 3042 V CB 2.374 34.094 31.823 -0.173 0.000 1.024 3042 V HN 0.526 nan 8.190 nan 0.000 0.426 3043 K N 4.999 124.409 120.400 -1.650 0.000 2.448 3043 K HA 0.291 4.611 4.320 0.000 0.000 0.278 3043 K C -0.010 176.168 176.600 -0.704 0.000 1.009 3043 K CA 0.627 55.884 56.287 -1.717 0.000 0.995 3043 K CB 0.683 32.482 32.500 -1.168 0.000 0.917 3043 K HN 0.661 nan 8.250 nan 0.000 0.481 3044 L N 1.887 122.831 121.223 -0.464 0.000 2.630 3044 L HA 0.481 4.821 4.340 0.000 0.000 0.180 3044 L C 0.345 177.143 176.870 -0.122 0.000 1.221 3044 L CA 0.162 54.884 54.840 -0.195 0.000 0.853 3044 L CB -0.062 41.952 42.059 -0.074 0.000 1.172 3044 L HN 0.765 nan 8.230 nan 0.000 0.508 3045 A N -0.964 121.826 122.820 -0.050 0.000 2.594 3045 A HA 0.668 4.988 4.320 0.000 0.000 0.291 3045 A C -1.205 176.358 177.584 -0.036 0.000 1.105 3045 A CA -0.277 51.743 52.037 -0.028 0.000 0.694 3045 A CB 1.913 20.984 19.000 0.120 0.000 1.291 3045 A HN -0.010 nan 8.150 nan 0.000 0.410 3046 S N 0.552 116.114 115.700 -0.231 0.000 2.776 3046 S HA 0.641 5.111 4.470 0.000 0.000 0.284 3046 S C -1.663 172.673 174.600 -0.441 0.000 1.160 3046 S CA -0.503 57.596 58.200 -0.168 0.000 1.051 3046 S CB 0.289 63.437 63.200 -0.086 0.000 1.037 3046 S HN 0.678 nan 8.310 nan 0.000 0.485 3047 H N 4.440 123.609 119.070 0.164 0.000 2.782 3047 H HA 0.508 5.065 4.556 0.001 0.000 0.347 3047 H C 0.526 175.955 175.328 0.169 0.000 1.038 3047 H CA -0.656 55.496 56.048 0.172 0.000 1.255 3047 H CB 1.307 31.199 29.762 0.216 0.000 1.623 3047 H HN 0.686 nan 8.280 nan 0.000 0.525 3048 R N 0.932 121.531 120.500 0.164 0.000 3.750 3048 R HA -0.230 4.110 4.340 0.000 0.000 0.495 3048 R C 1.009 177.214 176.300 -0.158 0.000 0.241 3048 R CA 1.584 57.678 56.100 -0.009 0.000 1.551 3048 R CB -0.966 29.313 30.300 -0.035 0.000 0.956 3048 R HN 0.822 nan 8.270 nan 0.000 0.584 3049 E N 2.119 122.041 120.200 -0.463 0.000 2.463 3049 E HA 0.039 4.390 4.350 0.000 0.000 0.191 3049 E C -0.088 176.256 176.600 -0.427 0.000 1.083 3049 E CA 0.486 56.613 56.400 -0.455 0.000 0.872 3049 E CB -0.121 29.299 29.700 -0.467 0.000 0.966 3049 E HN 0.319 nan 8.360 nan 0.000 0.491 3050 F N 1.570 121.574 119.950 0.090 0.000 2.293 3050 F HA 0.314 4.842 4.527 0.001 0.000 0.370 3050 F C 0.180 176.046 175.800 0.109 0.000 1.090 3050 F CA -0.692 57.372 58.000 0.106 0.000 1.133 3050 F CB 1.388 40.471 39.000 0.138 0.000 1.360 3050 F HN -0.329 nan 8.300 nan 0.000 0.489 3051 T N 2.091 116.785 114.554 0.234 0.000 2.771 3051 T HA 0.545 4.895 4.350 0.000 0.000 0.281 3051 T C -0.221 174.634 174.700 0.258 0.000 0.982 3051 T CA -0.710 61.517 62.100 0.211 0.000 0.978 3051 T CB 1.032 70.007 68.868 0.177 0.000 0.930 3051 T HN 0.505 nan 8.240 nan 0.000 0.447 3052 S N 2.316 118.171 115.700 0.259 0.000 2.521 3052 S HA 0.778 5.248 4.470 0.000 0.000 0.295 3052 S C -1.531 173.253 174.600 0.306 0.000 1.098 3052 S CA -0.995 57.359 58.200 0.256 0.000 0.999 3052 S CB 1.235 64.535 63.200 0.167 0.000 1.034 3052 S HN 0.647 nan 8.310 nan 0.000 0.483 3053 W N 1.097 122.415 121.300 0.030 0.000 2.882 3053 W HA 0.685 5.345 4.660 0.000 0.000 0.345 3053 W C 0.231 176.756 176.519 0.011 0.000 1.125 3053 W CA -0.857 56.498 57.345 0.017 0.000 1.167 3053 W CB 1.857 31.324 29.460 0.012 0.000 1.431 3053 W HN 0.758 nan 8.180 nan 0.000 0.543 3054 R N 1.333 121.948 120.500 0.191 0.000 2.711 3054 R HA 0.895 5.235 4.340 0.000 0.000 0.284 3054 R C -0.681 175.704 176.300 0.142 0.000 0.968 3054 R CA -0.369 55.803 56.100 0.119 0.000 0.924 3054 R CB 1.721 32.045 30.300 0.039 0.000 1.162 3054 R HN 0.647 nan 8.270 nan 0.000 0.465 3055 A N 1.951 124.830 122.820 0.098 0.000 2.583 3055 A HA 0.515 4.835 4.320 0.000 0.000 0.299 3055 A C -1.622 175.988 177.584 0.043 0.000 1.258 3055 A CA -0.649 51.439 52.037 0.084 0.000 0.682 3055 A CB 1.696 20.752 19.000 0.094 0.000 1.332 3055 A HN 0.702 nan 8.150 nan 0.000 0.485 3056 E N -0.225 119.994 120.200 0.032 0.000 2.292 3056 E HA 0.649 4.999 4.350 0.000 0.000 0.272 3056 E C -2.122 174.483 176.600 0.009 0.000 0.881 3056 E CA -0.433 55.976 56.400 0.015 0.000 0.754 3056 E CB 1.696 31.404 29.700 0.013 0.000 1.201 3056 E HN 0.533 nan 8.360 nan 0.000 0.425 3057 L N 3.961 125.184 121.223 0.000 0.000 2.406 3057 L HA 0.328 4.668 4.340 0.000 0.000 0.272 3057 L C -0.857 176.009 176.870 -0.007 0.000 0.980 3057 L CA -0.688 54.149 54.840 -0.005 0.000 0.831 3057 L CB 1.767 43.821 42.059 -0.010 0.000 1.253 3057 L HN 0.739 nan 8.230 nan 0.000 0.406 3058 D N 3.405 123.801 120.400 -0.006 0.000 2.708 3058 D HA -0.207 4.433 4.640 0.000 0.000 0.236 3058 D C 1.139 177.435 176.300 -0.006 0.000 1.146 3058 D CA 1.477 55.473 54.000 -0.007 0.000 0.662 3058 D CB -0.715 40.079 40.800 -0.009 0.000 1.059 3058 D HN 1.118 nan 8.370 nan 0.000 0.428 3059 G N -0.738 108.060 108.800 -0.004 0.000 2.179 3059 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 3059 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 3059 G C 0.265 175.162 174.900 -0.006 0.000 0.977 3059 G CA 0.762 45.859 45.100 -0.004 0.000 0.641 3059 G HN 0.487 nan 8.290 nan 0.000 0.533 3060 K N 0.662 121.058 120.400 -0.007 0.000 2.182 3060 K HA 0.706 5.026 4.320 0.000 0.000 0.262 3060 K C 0.539 177.134 176.600 -0.009 0.000 0.957 3060 K CA -0.113 56.168 56.287 -0.010 0.000 0.842 3060 K CB 1.880 34.371 32.500 -0.015 0.000 1.099 3060 K HN 0.470 nan 8.250 nan 0.000 0.438 3061 A N 2.330 125.144 122.820 -0.010 0.000 2.498 3061 A HA 0.323 4.643 4.320 0.000 0.000 0.239 3061 A C -0.230 177.346 177.584 -0.014 0.000 1.068 3061 A CA -0.143 51.890 52.037 -0.007 0.000 0.766 3061 A CB 0.296 19.291 19.000 -0.009 0.000 1.003 3061 A HN 0.431 nan 8.150 nan 0.000 0.497 3062 V N 3.607 123.518 119.914 -0.004 0.000 2.876 3062 V HA 0.391 4.511 4.120 0.000 0.000 0.312 3062 V C -0.462 175.638 176.094 0.010 0.000 1.085 3062 V CA -0.679 61.615 62.300 -0.011 0.000 0.945 3062 V CB 1.924 33.742 31.823 -0.008 0.000 1.017 3062 V HN 0.762 nan 8.190 nan 0.000 0.428 3063 I N 3.400 123.969 120.570 -0.003 0.000 2.460 3063 I HA 0.521 4.691 4.170 0.000 0.000 0.298 3063 I C -0.365 175.781 176.117 0.049 0.000 0.989 3063 I CA -0.524 60.795 61.300 0.032 0.000 1.173 3063 I CB 2.017 40.023 38.000 0.010 0.000 1.338 3063 I HN 0.276 nan 8.210 nan 0.000 0.456 3064 V N 5.182 125.157 119.914 0.101 0.000 2.409 3064 V HA 0.428 4.548 4.120 0.000 0.000 0.291 3064 V C -0.410 175.768 176.094 0.139 0.000 1.020 3064 V CA -0.493 61.865 62.300 0.097 0.000 0.848 3064 V CB 1.983 33.848 31.823 0.069 0.000 0.990 3064 V HN 0.886 nan 8.190 nan 0.000 0.430 3065 C N 4.963 124.342 119.300 0.131 0.000 2.551 3065 C HA 0.693 5.153 4.460 0.000 0.000 0.332 3065 C C 0.506 175.598 174.990 0.170 0.000 1.139 3065 C CA -0.389 58.731 59.018 0.169 0.000 1.328 3065 C CB 1.119 28.962 27.740 0.170 0.000 1.903 3065 C HN 1.059 nan 8.230 nan 0.000 0.459 3066 S N 3.213 119.021 115.700 0.180 0.000 2.592 3066 S HA 0.404 4.874 4.470 0.000 0.000 0.271 3066 S C 0.900 175.640 174.600 0.234 0.000 1.326 3066 S CA 0.420 58.711 58.200 0.152 0.000 1.024 3066 S CB 1.331 64.587 63.200 0.094 0.000 0.921 3066 S HN 1.076 nan 8.310 nan 0.000 0.527 3067 T N -1.768 112.885 114.554 0.166 0.000 3.001 3067 T HA 0.530 4.881 4.350 0.000 0.000 0.251 3067 T C 1.179 175.932 174.700 0.089 0.000 1.040 3067 T CA 0.375 62.602 62.100 0.212 0.000 0.985 3067 T CB -0.863 68.085 68.868 0.132 0.000 1.011 3067 T HN 1.941 nan 8.240 nan 0.000 0.509 3068 G N 1.639 110.425 108.800 -0.024 0.000 2.741 3068 G HA2 -0.128 3.832 3.960 0.000 0.000 0.222 3068 G HA3 -0.128 3.832 3.960 0.000 0.000 0.222 3068 G C -0.604 174.272 174.900 -0.039 0.000 1.364 3068 G CA -0.461 44.583 45.100 -0.093 0.000 0.866 3068 G HN 0.652 nan 8.290 nan 0.000 0.555 3069 I N 2.205 122.745 120.570 -0.050 0.000 2.371 3069 I HA 0.541 4.711 4.170 0.000 0.000 0.290 3069 I C 1.078 177.186 176.117 -0.015 0.000 1.028 3069 I CA 0.926 62.209 61.300 -0.028 0.000 1.345 3069 I CB 0.633 38.609 38.000 -0.040 0.000 1.407 3069 I HN 2.008 nan 8.210 nan 0.000 0.501 3070 G N 3.925 112.724 108.800 -0.001 0.000 2.662 3070 G HA2 -0.093 3.867 3.960 0.000 0.000 0.686 3070 G HA3 -0.093 3.867 3.960 0.000 0.000 0.686 3070 G C 0.549 175.452 174.900 0.005 0.000 1.271 3070 G CA -0.458 44.643 45.100 0.001 0.000 0.816 3070 G HN 0.914 nan 8.290 nan 0.000 0.608 3071 G N 0.135 108.936 108.800 0.001 0.000 2.440 3071 G HA2 0.069 4.029 3.960 0.000 0.000 0.218 3071 G HA3 0.069 4.029 3.960 0.000 0.000 0.218 3071 G C 0.105 175.008 174.900 0.006 0.000 1.154 3071 G CA 2.165 47.265 45.100 -0.001 0.000 0.767 3071 G HN 0.682 nan 8.290 nan 0.000 0.552 3072 P HA -0.087 nan 4.420 nan 0.000 0.215 3072 P C 2.465 179.789 177.300 0.040 0.000 1.157 3072 P CA 2.226 65.326 63.100 0.000 0.000 0.863 3072 P CB -0.185 31.507 31.700 -0.013 0.000 0.787 3073 S N -1.875 113.860 115.700 0.058 0.000 2.383 3073 S HA -0.122 4.349 4.470 0.000 0.000 0.227 3073 S C 1.943 176.670 174.600 0.211 0.000 1.026 3073 S CA 1.785 60.078 58.200 0.155 0.000 0.981 3073 S CB -1.995 61.243 63.200 0.062 0.000 0.818 3073 S HN 0.075 nan 8.310 nan 0.000 0.472 3074 T N 3.084 117.702 114.554 0.105 0.000 2.720 3074 T HA -0.127 4.223 4.350 0.000 0.000 0.268 3074 T C 2.340 177.038 174.700 -0.004 0.000 1.037 3074 T CA 1.903 64.039 62.100 0.059 0.000 1.144 3074 T CB -0.781 68.089 68.868 0.003 0.000 0.864 3074 T HN 0.802 nan 8.240 nan 0.000 0.444 3075 S N 1.318 117.020 115.700 0.004 0.000 2.382 3075 S HA -0.054 4.416 4.470 0.000 0.000 0.228 3075 S C 2.070 176.671 174.600 0.001 0.000 1.027 3075 S CA 0.856 59.061 58.200 0.008 0.000 0.991 3075 S CB -0.782 62.516 63.200 0.162 0.000 0.823 3075 S HN 0.512 nan 8.310 nan 0.000 0.469 3076 I N 2.240 122.799 120.570 -0.019 0.000 2.202 3076 I HA -0.119 4.051 4.170 0.000 0.000 0.242 3076 I C 3.123 179.109 176.117 -0.219 0.000 1.091 3076 I CA 1.168 62.390 61.300 -0.129 0.000 1.368 3076 I CB -0.710 37.130 38.000 -0.267 0.000 1.058 3076 I HN 0.433 nan 8.210 nan 0.000 0.410 3077 A N 0.397 123.078 122.820 -0.231 0.000 1.877 3077 A HA -0.151 4.169 4.320 0.000 0.000 0.216 3077 A C 2.427 179.963 177.584 -0.081 0.000 1.186 3077 A CA 1.813 53.714 52.037 -0.227 0.000 0.620 3077 A CB -0.983 18.012 19.000 -0.008 0.000 0.822 3077 A HN 0.237 nan 8.150 nan 0.000 0.443 3078 V N 0.157 119.994 119.914 -0.129 0.000 2.307 3078 V HA -0.238 3.883 4.120 0.000 0.000 0.245 3078 V C 2.628 178.637 176.094 -0.141 0.000 1.045 3078 V CA 2.425 64.553 62.300 -0.286 0.000 1.024 3078 V CB -0.753 30.712 31.823 -0.597 0.000 0.651 3078 V HN 0.751 nan 8.190 nan 0.000 0.449 3079 E N 0.938 121.082 120.200 -0.093 0.000 2.058 3079 E HA -0.254 4.097 4.350 0.000 0.000 0.194 3079 E C 2.081 178.701 176.600 0.034 0.000 0.997 3079 E CA 2.072 58.471 56.400 -0.002 0.000 0.801 3079 E CB -0.283 29.451 29.700 0.058 0.000 0.746 3079 E HN 0.689 nan 8.360 nan 0.000 0.450 3080 E N -0.262 119.944 120.200 0.010 0.000 2.112 3080 E HA -0.067 4.283 4.350 0.000 0.000 0.190 3080 E C 2.290 178.910 176.600 0.033 0.000 0.979 3080 E CA 0.782 57.187 56.400 0.008 0.000 0.814 3080 E CB -0.101 29.582 29.700 -0.028 0.000 0.762 3080 E HN 0.291 nan 8.360 nan 0.000 0.460 3081 L N 0.761 122.034 121.223 0.082 0.000 2.083 3081 L HA -0.186 4.154 4.340 0.000 0.000 0.209 3081 L C 2.589 179.559 176.870 0.166 0.000 1.083 3081 L CA 1.028 55.955 54.840 0.146 0.000 0.752 3081 L CB -0.444 41.791 42.059 0.293 0.000 0.899 3081 L HN 0.144 nan 8.230 nan 0.000 0.433 3082 A N -0.557 122.407 122.820 0.240 0.000 1.902 3082 A HA -0.250 4.070 4.320 0.000 0.000 0.217 3082 A C 2.216 179.853 177.584 0.088 0.000 1.181 3082 A CA 1.503 53.659 52.037 0.198 0.000 0.623 3082 A CB -0.455 18.652 19.000 0.178 0.000 0.818 3082 A HN 0.476 nan 8.150 nan 0.000 0.443 3083 Q N -0.578 119.257 119.800 0.059 0.000 2.135 3083 Q HA -0.097 4.244 4.340 0.000 0.000 0.204 3083 Q C 1.766 177.769 176.000 0.005 0.000 0.981 3083 Q CA 1.362 57.178 55.803 0.022 0.000 0.856 3083 Q CB -0.312 28.426 28.738 -0.001 0.000 0.902 3083 Q HN 0.688 nan 8.270 nan 0.000 0.425 3084 L N -1.242 119.986 121.223 0.008 0.000 2.552 3084 L HA 0.054 4.394 4.340 0.000 0.000 0.227 3084 L C 1.263 178.128 176.870 -0.009 0.000 1.146 3084 L CA 0.650 55.486 54.840 -0.007 0.000 0.858 3084 L CB 0.107 42.162 42.059 -0.007 0.000 0.969 3084 L HN 0.444 nan 8.230 nan 0.000 0.451 3085 G N -0.716 108.084 108.800 0.000 0.000 2.205 3085 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 3085 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 3085 G C 0.192 175.068 174.900 -0.040 0.000 1.004 3085 G CA -0.711 44.381 45.100 -0.013 0.000 0.670 3085 G HN 0.039 nan 8.290 nan 0.000 0.496 3086 I N 1.228 121.761 120.570 -0.062 0.000 2.556 3086 I HA 0.349 4.519 4.170 0.000 0.000 0.284 3086 I C 1.294 177.309 176.117 -0.170 0.000 1.114 3086 I CA 0.149 61.322 61.300 -0.211 0.000 1.418 3086 I CB 1.079 38.826 38.000 -0.421 0.000 1.394 3086 I HN 0.080 nan 8.210 nan 0.000 0.552 3087 R N 2.916 123.291 120.500 -0.208 0.000 2.469 3087 R HA 0.205 4.545 4.340 0.000 0.000 0.250 3087 R C -0.192 176.072 176.300 -0.060 0.000 0.909 3087 R CA 0.216 56.284 56.100 -0.053 0.000 1.050 3087 R CB 0.518 30.806 30.300 -0.020 0.000 1.256 3087 R HN 0.531 nan 8.270 nan 0.000 0.550 3088 T N 1.122 115.513 114.554 -0.271 0.000 2.881 3088 T HA 0.594 4.945 4.350 0.000 0.000 0.290 3088 T C -1.030 173.446 174.700 -0.374 0.000 1.000 3088 T CA -0.299 61.707 62.100 -0.156 0.000 0.978 3088 T CB 1.387 70.199 68.868 -0.094 0.000 0.997 3088 T HN -0.155 nan 8.240 nan 0.000 0.443 3089 F N 2.545 122.491 119.950 -0.008 0.000 2.518 3089 F HA 0.573 5.100 4.527 0.000 0.000 0.323 3089 F C -0.322 175.474 175.800 -0.008 0.000 1.129 3089 F CA -1.044 56.952 58.000 -0.008 0.000 0.920 3089 F CB 1.427 40.419 39.000 -0.015 0.000 1.160 3089 F HN 0.200 nan 8.300 nan 0.000 0.440 3090 L N 4.260 125.562 121.223 0.132 0.000 2.316 3090 L HA 0.515 4.855 4.340 0.000 0.000 0.280 3090 L C -0.067 176.851 176.870 0.080 0.000 1.006 3090 L CA -0.685 54.203 54.840 0.080 0.000 0.836 3090 L CB 1.695 43.772 42.059 0.030 0.000 1.221 3090 L HN 0.599 nan 8.230 nan 0.000 0.418 3091 R N 3.211 123.754 120.500 0.072 0.000 2.390 3091 R HA 0.532 4.872 4.340 0.000 0.000 0.291 3091 R C -1.010 175.311 176.300 0.035 0.000 1.070 3091 R CA -0.445 55.688 56.100 0.055 0.000 1.014 3091 R CB 1.149 31.474 30.300 0.041 0.000 1.007 3091 R HN 0.545 nan 8.270 nan 0.000 0.466 3092 I N 3.615 124.203 120.570 0.031 0.000 2.466 3092 I HA 0.602 4.772 4.170 0.000 0.000 0.289 3092 I C -0.784 175.344 176.117 0.019 0.000 1.026 3092 I CA -0.120 61.193 61.300 0.021 0.000 1.078 3092 I CB 1.928 39.936 38.000 0.014 0.000 1.249 3092 I HN 0.751 nan 8.210 nan 0.000 0.429 3093 G N 3.914 112.725 108.800 0.019 0.000 2.798 3093 G HA2 0.717 4.677 3.960 0.000 0.000 0.286 3093 G HA3 0.717 4.677 3.960 0.000 0.000 0.286 3093 G C -1.210 173.702 174.900 0.019 0.000 1.389 3093 G CA -0.436 44.675 45.100 0.018 0.000 0.894 3093 G HN 0.634 nan 8.290 nan 0.000 0.488 3094 T N -2.577 111.990 114.554 0.020 0.000 2.912 3094 T HA 0.766 5.117 4.350 0.000 0.000 0.288 3094 T C -0.378 174.339 174.700 0.028 0.000 1.030 3094 T CA -0.725 61.389 62.100 0.022 0.000 1.020 3094 T CB 2.110 70.989 68.868 0.019 0.000 1.056 3094 T HN 0.822 nan 8.240 nan 0.000 0.480 3095 T N -0.047 114.523 114.554 0.027 0.000 2.821 3095 T HA 0.686 5.036 4.350 0.000 0.000 0.306 3095 T C 0.248 174.962 174.700 0.024 0.000 1.313 3095 T CA -0.115 62.002 62.100 0.028 0.000 1.012 3095 T CB 1.272 70.153 68.868 0.022 0.000 1.298 3095 T HN 1.095 nan 8.240 nan 0.000 0.502 3096 G N 0.599 109.413 108.800 0.024 0.000 2.525 3096 G HA2 0.757 4.718 3.960 0.000 0.000 0.287 3096 G HA3 0.757 4.718 3.960 0.000 0.000 0.287 3096 G C -0.595 174.308 174.900 0.005 0.000 1.350 3096 G CA -0.123 44.986 45.100 0.016 0.000 1.039 3096 G HN 1.081 nan 8.290 nan 0.000 0.513 3097 A N -1.229 121.588 122.820 -0.005 0.000 2.556 3097 A HA 0.619 4.939 4.320 0.000 0.000 0.294 3097 A C 0.203 177.769 177.584 -0.030 0.000 1.091 3097 A CA -0.412 51.603 52.037 -0.036 0.000 0.704 3097 A CB 1.282 20.247 19.000 -0.059 0.000 1.300 3097 A HN 1.251 nan 8.150 nan 0.000 0.406 3098 I N -2.514 118.019 120.570 -0.061 0.000 4.154 3098 I HA 0.295 4.465 4.170 0.000 0.000 0.334 3098 I C -0.390 175.696 176.117 -0.051 0.000 1.371 3098 I CA -0.122 61.153 61.300 -0.041 0.000 1.110 3098 I CB 0.399 38.359 38.000 -0.067 0.000 1.085 3098 I HN 0.329 nan 8.210 nan 0.000 0.398 3099 Q N 2.140 121.893 119.800 -0.078 0.000 2.241 3099 Q HA 0.372 4.713 4.340 0.000 0.000 0.254 3099 Q C -1.898 174.037 176.000 -0.108 0.000 0.917 3099 Q CA -1.952 53.801 55.803 -0.083 0.000 0.919 3099 Q CB 1.800 30.480 28.738 -0.096 0.000 1.237 3099 Q HN 0.007 nan 8.270 nan 0.000 0.434 3100 P HA -0.123 nan 4.420 nan 0.000 0.218 3100 P C 0.423 177.524 177.300 -0.331 0.000 1.148 3100 P CA 1.382 64.328 63.100 -0.258 0.000 0.822 3100 P CB 0.321 31.801 31.700 -0.368 0.000 0.784 3101 H N -1.740 117.302 119.070 -0.047 0.000 2.505 3101 H HA 0.285 4.841 4.556 0.000 0.000 0.289 3101 H C 0.541 175.821 175.328 -0.080 0.000 1.052 3101 H CA -0.231 55.797 56.048 -0.033 0.000 1.156 3101 H CB -0.077 29.683 29.762 -0.002 0.000 1.507 3101 H HN 0.206 nan 8.280 nan 0.000 0.548 3102 I N 2.406 122.920 120.570 -0.093 0.000 2.304 3102 I HA 0.072 4.242 4.170 0.000 0.000 0.291 3102 I C -0.085 176.006 176.117 -0.044 0.000 1.018 3102 I CA -0.411 60.766 61.300 -0.205 0.000 1.260 3102 I CB 0.696 38.483 38.000 -0.354 0.000 1.390 3102 I HN 0.004 nan 8.210 nan 0.000 0.475 3103 N N 5.252 123.979 118.700 0.046 0.000 2.466 3103 N HA 0.317 5.057 4.740 0.000 0.000 0.294 3103 N C -0.416 175.116 175.510 0.037 0.000 1.129 3103 N CA -0.606 52.470 53.050 0.044 0.000 0.931 3103 N CB 2.151 40.678 38.487 0.067 0.000 1.193 3103 N HN 0.148 nan 8.380 nan 0.000 0.500 3104 V N 0.991 120.916 119.914 0.017 0.000 2.644 3104 V HA 0.170 4.291 4.120 0.000 0.000 0.305 3104 V C 1.527 177.623 176.094 0.003 0.000 1.053 3104 V CA 1.691 63.997 62.300 0.009 0.000 1.186 3104 V CB 0.107 31.931 31.823 0.001 0.000 0.895 3104 V HN 1.066 nan 8.190 nan 0.000 0.490 3105 G N 3.782 112.578 108.800 -0.006 0.000 2.232 3105 G HA2 -0.180 3.781 3.960 0.000 0.000 0.226 3105 G HA3 -0.180 3.781 3.960 0.000 0.000 0.226 3105 G C -0.030 174.865 174.900 -0.008 0.000 0.996 3105 G CA 0.033 45.113 45.100 -0.035 0.000 0.626 3105 G HN 0.671 nan 8.290 nan 0.000 0.509 3106 D N 0.165 120.591 120.400 0.043 0.000 2.360 3106 D HA 0.513 5.153 4.640 0.000 0.000 0.242 3106 D C 0.556 176.905 176.300 0.082 0.000 1.184 3106 D CA 0.081 54.134 54.000 0.089 0.000 0.930 3106 D CB 1.621 42.556 40.800 0.226 0.000 1.161 3106 D HN 0.242 nan 8.370 nan 0.000 0.447 3107 V N 1.403 121.364 119.914 0.079 0.000 2.513 3107 V HA 0.396 4.516 4.120 0.000 0.000 0.299 3107 V C -0.058 176.092 176.094 0.093 0.000 1.035 3107 V CA -0.779 61.560 62.300 0.065 0.000 0.889 3107 V CB 1.482 33.327 31.823 0.037 0.000 0.988 3107 V HN 0.266 nan 8.190 nan 0.000 0.440 3108 L N 4.719 125.988 121.223 0.077 0.000 2.333 3108 L HA 0.664 5.004 4.340 0.000 0.000 0.280 3108 L C -0.797 176.097 176.870 0.040 0.000 1.004 3108 L CA -0.786 54.100 54.840 0.077 0.000 0.820 3108 L CB 1.935 44.028 42.059 0.058 0.000 1.247 3108 L HN 0.321 nan 8.230 nan 0.000 0.416 3109 V N 1.717 121.651 119.914 0.033 0.000 2.417 3109 V HA 0.332 4.452 4.120 0.000 0.000 0.291 3109 V C 0.197 176.298 176.094 0.012 0.000 1.024 3109 V CA -0.385 61.922 62.300 0.012 0.000 0.861 3109 V CB 1.869 33.690 31.823 -0.003 0.000 0.985 3109 V HN 0.739 nan 8.190 nan 0.000 0.436 3110 T N 3.325 117.882 114.554 0.004 0.000 2.743 3110 T HA 0.211 4.562 4.350 0.000 0.000 0.293 3110 T C 1.302 176.003 174.700 0.002 0.000 0.945 3110 T CA 0.163 62.263 62.100 -0.001 0.000 1.030 3110 T CB 1.216 70.080 68.868 -0.008 0.000 0.912 3110 T HN 0.964 nan 8.240 nan 0.000 0.483 3111 T N 0.755 115.313 114.554 0.005 0.000 2.978 3111 T HA 0.474 4.825 4.350 0.000 0.000 0.262 3111 T C 0.731 175.437 174.700 0.011 0.000 1.063 3111 T CA 0.296 62.405 62.100 0.016 0.000 1.140 3111 T CB 0.159 69.042 68.868 0.024 0.000 0.886 3111 T HN 0.759 nan 8.240 nan 0.000 0.470 3112 A N -0.089 122.729 122.820 -0.004 0.000 2.586 3112 A HA 0.665 4.985 4.320 0.000 0.000 0.291 3112 A C -1.090 176.474 177.584 -0.034 0.000 1.062 3112 A CA -0.858 51.173 52.037 -0.011 0.000 0.666 3112 A CB 1.119 20.111 19.000 -0.012 0.000 1.281 3112 A HN 0.205 nan 8.150 nan 0.000 0.421 3113 S N -0.332 115.346 115.700 -0.037 0.000 2.536 3113 S HA 0.606 5.077 4.470 0.000 0.000 0.298 3113 S C -0.377 174.167 174.600 -0.094 0.000 1.083 3113 S CA -0.567 57.590 58.200 -0.071 0.000 0.995 3113 S CB 1.708 64.876 63.200 -0.054 0.000 1.058 3113 S HN 0.930 nan 8.310 nan 0.000 0.488 3114 V N 3.134 122.938 119.914 -0.183 0.000 2.521 3114 V HA 0.179 4.299 4.120 0.000 0.000 0.286 3114 V C 0.566 176.568 176.094 -0.153 0.000 1.034 3114 V CA 0.020 62.173 62.300 -0.246 0.000 1.045 3114 V CB -0.037 31.434 31.823 -0.586 0.000 0.974 3114 V HN 0.697 nan 8.190 nan 0.000 0.480 3115 R N 5.351 125.814 120.500 -0.062 0.000 2.891 3115 R HA 0.342 4.683 4.340 0.000 0.000 0.248 3115 R C -0.037 176.294 176.300 0.052 0.000 1.439 3115 R CA -0.134 55.972 56.100 0.010 0.000 1.288 3115 R CB 0.072 30.403 30.300 0.052 0.000 1.212 3115 R HN 0.665 nan 8.270 nan 0.000 0.605 3116 L N 2.252 123.510 121.223 0.058 0.000 2.912 3116 L HA 0.155 4.495 4.340 0.000 0.000 0.240 3116 L C 0.169 177.124 176.870 0.141 0.000 1.262 3116 L CA -0.287 54.655 54.840 0.170 0.000 1.058 3116 L CB -0.637 41.559 42.059 0.229 0.000 1.383 3116 L HN 0.512 nan 8.230 nan 0.000 0.512 3117 D N -1.407 119.051 120.400 0.097 0.000 2.525 3117 D HA 0.331 4.971 4.640 0.000 0.000 0.249 3117 D C 0.737 177.084 176.300 0.079 0.000 1.072 3117 D CA -0.365 53.677 54.000 0.071 0.000 1.067 3117 D CB 1.812 42.637 40.800 0.041 0.000 1.282 3117 D HN -0.073 nan 8.370 nan 0.000 0.587 3118 G N -1.181 107.648 108.800 0.048 0.000 2.724 3118 G HA2 0.243 4.203 3.960 0.000 0.000 0.205 3118 G HA3 0.243 4.203 3.960 0.000 0.000 0.205 3118 G C 1.268 176.161 174.900 -0.013 0.000 1.112 3118 G CA 0.573 45.701 45.100 0.047 0.000 0.793 3118 G HN 0.614 nan 8.290 nan 0.000 0.526 3119 A N 1.736 124.505 122.820 -0.086 0.000 2.015 3119 A HA 0.022 4.343 4.320 0.000 0.000 0.219 3119 A C 2.655 180.312 177.584 0.121 0.000 1.163 3119 A CA 2.280 54.216 52.037 -0.168 0.000 0.646 3119 A CB -0.618 18.342 19.000 -0.067 0.000 0.806 3119 A HN 0.684 nan 8.150 nan 0.000 0.448 3120 S N 0.381 116.173 115.700 0.153 0.000 2.383 3120 S HA -0.133 4.338 4.470 0.000 0.000 0.229 3120 S C 1.699 176.449 174.600 0.250 0.000 1.030 3120 S CA 1.500 59.836 58.200 0.226 0.000 1.002 3120 S CB -0.784 62.494 63.200 0.130 0.000 0.829 3120 S HN 0.457 nan 8.310 nan 0.000 0.467 3121 L N 0.825 122.171 121.223 0.205 0.000 2.456 3121 L HA -0.003 4.337 4.340 0.000 0.000 0.224 3121 L C 2.281 179.245 176.870 0.157 0.000 1.148 3121 L CA 1.021 55.968 54.840 0.178 0.000 0.825 3121 L CB -0.717 41.444 42.059 0.169 0.000 0.937 3121 L HN 0.504 nan 8.230 nan 0.000 0.450 3122 H N -1.825 117.186 119.070 -0.098 0.000 2.547 3122 H HA 0.024 4.581 4.556 0.001 0.000 0.266 3122 H C 1.223 176.170 175.328 -0.635 0.000 0.988 3122 H CA 0.517 56.349 56.048 -0.361 0.000 1.147 3122 H CB 0.435 29.914 29.762 -0.471 0.000 1.365 3122 H HN 0.345 nan 8.280 nan 0.000 0.589 3123 F N -0.329 119.646 119.950 0.041 0.000 2.699 3123 F HA 0.431 4.958 4.527 0.001 0.000 0.295 3123 F C 0.832 176.543 175.800 -0.149 0.000 1.052 3123 F CA 0.008 57.973 58.000 -0.059 0.000 1.239 3123 F CB 1.014 39.964 39.000 -0.083 0.000 1.018 3123 F HN -0.043 nan 8.300 nan 0.000 0.627 3124 A N 0.406 123.244 122.820 0.031 0.000 2.589 3124 A HA 0.637 4.957 4.320 0.000 0.000 0.296 3124 A C -2.799 174.801 177.584 0.026 0.000 1.062 3124 A CA -1.386 50.594 52.037 -0.095 0.000 0.686 3124 A CB 0.710 19.450 19.000 -0.433 0.000 1.282 3124 A HN -0.172 nan 8.150 nan 0.000 0.404 3125 P HA 0.154 nan 4.420 nan 0.000 0.273 3125 P C 0.813 178.191 177.300 0.131 0.000 1.250 3125 P CA -0.276 62.872 63.100 0.081 0.000 0.793 3125 P CB 0.489 32.232 31.700 0.073 0.000 1.011 3126 M N 1.015 120.680 119.600 0.109 0.000 2.267 3126 M HA -0.172 4.308 4.480 0.000 0.000 0.263 3126 M C 1.451 177.827 176.300 0.126 0.000 1.063 3126 M CA 1.915 57.284 55.300 0.115 0.000 1.090 3126 M CB -1.234 31.419 32.600 0.089 0.000 1.392 3126 M HN 0.291 nan 8.290 nan 0.000 0.422 3127 E N -0.895 119.379 120.200 0.123 0.000 2.265 3127 E HA -0.070 4.280 4.350 0.000 0.000 0.196 3127 E C 0.205 176.880 176.600 0.124 0.000 0.996 3127 E CA 0.517 56.979 56.400 0.104 0.000 0.832 3127 E CB -0.419 29.334 29.700 0.088 0.000 0.756 3127 E HN 0.513 nan 8.360 nan 0.000 0.491 3128 F N 2.286 122.257 119.950 0.035 0.000 2.443 3128 F HA 0.199 4.727 4.527 0.001 0.000 0.353 3128 F C -2.017 173.801 175.800 0.030 0.000 1.101 3128 F CA -2.839 55.181 58.000 0.034 0.000 1.226 3128 F CB 0.686 39.712 39.000 0.044 0.000 1.140 3128 F HN -0.133 nan 8.300 nan 0.000 0.557 3129 P HA 0.160 nan 4.420 nan 0.000 0.280 3129 P C -1.277 176.062 177.300 0.065 0.000 1.244 3129 P CA -0.427 62.609 63.100 -0.107 0.000 0.784 3129 P CB 1.340 32.906 31.700 -0.224 0.000 0.913 3130 A N 3.892 126.768 122.820 0.093 0.000 3.037 3130 A HA 0.272 4.592 4.320 0.000 0.000 0.272 3130 A C 0.238 177.851 177.584 0.048 0.000 1.723 3130 A CA -0.325 51.773 52.037 0.101 0.000 1.413 3130 A CB -0.936 18.099 19.000 0.059 0.000 1.112 3130 A HN 0.465 nan 8.150 nan 0.000 0.606 3131 V N 1.875 121.820 119.914 0.052 0.000 2.472 3131 V HA 0.709 4.829 4.120 0.000 0.000 0.290 3131 V C 0.608 176.730 176.094 0.046 0.000 1.037 3131 V CA -0.237 62.078 62.300 0.025 0.000 0.908 3131 V CB 1.388 33.202 31.823 -0.014 0.000 0.985 3131 V HN 0.913 nan 8.190 nan 0.000 0.454 3132 A N 4.290 127.134 122.820 0.040 0.000 2.351 3132 A HA 0.397 4.717 4.320 0.000 0.000 0.257 3132 A C 0.058 177.683 177.584 0.070 0.000 1.087 3132 A CA -0.189 51.876 52.037 0.046 0.000 0.798 3132 A CB 0.174 19.193 19.000 0.030 0.000 1.033 3132 A HN 1.038 nan 8.150 nan 0.000 0.488 3133 D N 0.112 120.556 120.400 0.073 0.000 2.424 3133 D HA 0.115 4.756 4.640 0.000 0.000 0.244 3133 D C 0.661 177.026 176.300 0.107 0.000 1.134 3133 D CA -0.011 54.048 54.000 0.098 0.000 0.881 3133 D CB 0.175 41.026 40.800 0.084 0.000 1.191 3133 D HN 0.386 nan 8.370 nan 0.000 0.445 3134 F N 4.029 123.987 119.950 0.014 0.000 2.146 3134 F HA -0.069 4.458 4.527 0.000 0.000 0.298 3134 F C 2.001 177.807 175.800 0.009 0.000 1.096 3134 F CA 1.645 59.651 58.000 0.009 0.000 1.275 3134 F CB -0.321 38.682 39.000 0.005 0.000 1.008 3134 F HN 0.482 nan 8.300 nan 0.000 0.480 3135 A N -0.530 122.282 122.820 -0.013 0.000 1.902 3135 A HA -0.193 4.127 4.320 0.000 0.000 0.217 3135 A C 2.340 179.835 177.584 -0.148 0.000 1.181 3135 A CA 1.747 53.718 52.037 -0.111 0.000 0.623 3135 A CB -1.654 17.361 19.000 0.025 0.000 0.818 3135 A HN 0.567 nan 8.150 nan 0.000 0.443 3136 C N -1.203 118.051 119.300 -0.077 0.000 2.453 3136 C HA -0.065 4.395 4.460 0.000 0.000 0.277 3136 C C 3.044 177.974 174.990 -0.100 0.000 1.262 3136 C CA 1.509 60.491 59.018 -0.060 0.000 1.718 3136 C CB -1.466 26.270 27.740 -0.007 0.000 2.031 3136 C HN 0.641 nan 8.230 nan 0.000 0.480 3137 T N 0.501 114.979 114.554 -0.127 0.000 2.746 3137 T HA -0.165 4.185 4.350 0.000 0.000 0.267 3137 T C 1.804 176.379 174.700 -0.209 0.000 1.039 3137 T CA 2.140 64.159 62.100 -0.136 0.000 1.142 3137 T CB -0.510 68.292 68.868 -0.110 0.000 0.866 3137 T HN 0.584 nan 8.240 nan 0.000 0.444 3138 T N 1.959 116.286 114.554 -0.378 0.000 2.708 3138 T HA -0.050 4.300 4.350 0.000 0.000 0.266 3138 T C 2.405 176.983 174.700 -0.203 0.000 1.037 3138 T CA 1.238 63.109 62.100 -0.383 0.000 1.146 3138 T CB -0.584 67.919 68.868 -0.609 0.000 0.865 3138 T HN 0.439 nan 8.240 nan 0.000 0.435 3139 A N 1.049 123.770 122.820 -0.165 0.000 1.908 3139 A HA -0.020 4.300 4.320 0.000 0.000 0.218 3139 A C 2.296 179.835 177.584 -0.076 0.000 1.181 3139 A CA 1.304 53.281 52.037 -0.099 0.000 0.627 3139 A CB -0.830 18.124 19.000 -0.076 0.000 0.818 3139 A HN 0.486 nan 8.150 nan 0.000 0.445 3140 L N -0.772 120.406 121.223 -0.075 0.000 2.056 3140 L HA -0.132 4.208 4.340 0.000 0.000 0.207 3140 L C 2.507 179.346 176.870 -0.051 0.000 1.078 3140 L CA 0.952 55.761 54.840 -0.051 0.000 0.749 3140 L CB -0.525 41.510 42.059 -0.040 0.000 0.901 3140 L HN 0.235 nan 8.230 nan 0.000 0.433 3141 V N -0.179 119.695 119.914 -0.067 0.000 2.358 3141 V HA -0.247 3.873 4.120 0.000 0.000 0.246 3141 V C 2.328 178.391 176.094 -0.052 0.000 1.047 3141 V CA 1.741 64.007 62.300 -0.057 0.000 1.035 3141 V CB -0.465 31.319 31.823 -0.066 0.000 0.658 3141 V HN 0.458 nan 8.190 nan 0.000 0.452 3142 E N 0.219 120.383 120.200 -0.061 0.000 2.152 3142 E HA -0.111 4.239 4.350 0.000 0.000 0.192 3142 E C 2.318 178.894 176.600 -0.040 0.000 0.983 3142 E CA 1.095 57.466 56.400 -0.049 0.000 0.818 3142 E CB -0.264 29.404 29.700 -0.053 0.000 0.758 3142 E HN 0.605 nan 8.360 nan 0.000 0.467 3143 A N 1.720 124.516 122.820 -0.041 0.000 1.873 3143 A HA -0.092 4.228 4.320 0.000 0.000 0.215 3143 A C 2.435 180.002 177.584 -0.029 0.000 1.186 3143 A CA 1.592 53.608 52.037 -0.035 0.000 0.616 3143 A CB -0.650 18.329 19.000 -0.034 0.000 0.823 3143 A HN 0.282 nan 8.150 nan 0.000 0.442 3144 A N 0.134 122.938 122.820 -0.026 0.000 1.908 3144 A HA -0.213 4.107 4.320 0.000 0.000 0.218 3144 A C 2.174 179.746 177.584 -0.019 0.000 1.181 3144 A CA 2.100 54.127 52.037 -0.017 0.000 0.627 3144 A CB -0.469 18.520 19.000 -0.018 0.000 0.818 3144 A HN 0.549 nan 8.150 nan 0.000 0.445 3145 K N 0.567 120.951 120.400 -0.026 0.000 2.148 3145 K HA -0.128 4.192 4.320 0.000 0.000 0.204 3145 K C 2.077 178.665 176.600 -0.021 0.000 1.050 3145 K CA 1.879 58.151 56.287 -0.025 0.000 0.942 3145 K CB -0.278 32.205 32.500 -0.028 0.000 0.724 3145 K HN 0.561 nan 8.250 nan 0.000 0.446 3146 S N 1.184 116.870 115.700 -0.023 0.000 2.423 3146 S HA -0.121 4.350 4.470 0.000 0.000 0.231 3146 S C 1.926 176.512 174.600 -0.022 0.000 1.014 3146 S CA 0.943 59.129 58.200 -0.023 0.000 0.965 3146 S CB -0.612 62.573 63.200 -0.026 0.000 0.785 3146 S HN 0.564 nan 8.310 nan 0.000 0.495 3147 I N -2.881 117.676 120.570 -0.021 0.000 3.976 3147 I HA 0.603 4.773 4.170 0.000 0.000 0.337 3147 I C 1.161 177.281 176.117 0.006 0.000 1.359 3147 I CA 0.054 61.342 61.300 -0.020 0.000 1.098 3147 I CB -0.127 37.846 38.000 -0.045 0.000 1.027 3147 I HN 0.288 nan 8.210 nan 0.000 0.394 3148 G N 1.795 110.596 108.800 0.003 0.000 2.176 3148 G HA2 -0.222 3.739 3.960 0.000 0.000 0.252 3148 G HA3 -0.222 3.739 3.960 0.000 0.000 0.252 3148 G C 0.401 175.312 174.900 0.018 0.000 1.024 3148 G CA 0.090 45.195 45.100 0.007 0.000 0.755 3148 G HN 0.973 nan 8.290 nan 0.000 0.507 3149 A N -0.243 122.591 122.820 0.023 0.000 2.407 3149 A HA 0.661 4.981 4.320 0.000 0.000 0.248 3149 A C 0.879 178.450 177.584 -0.023 0.000 1.082 3149 A CA 0.928 52.981 52.037 0.027 0.000 0.785 3149 A CB 0.401 19.427 19.000 0.044 0.000 1.020 3149 A HN 0.821 nan 8.150 nan 0.000 0.489 3150 T N 2.898 117.430 114.554 -0.036 0.000 2.738 3150 T HA 0.411 4.761 4.350 0.000 0.000 0.294 3150 T C 0.042 174.633 174.700 -0.181 0.000 0.914 3150 T CA 0.406 62.446 62.100 -0.101 0.000 1.052 3150 T CB -0.126 68.704 68.868 -0.064 0.000 0.897 3150 T HN 0.634 nan 8.240 nan 0.000 0.522 3151 T N 4.615 119.013 114.554 -0.261 0.000 2.823 3151 T HA 0.395 4.745 4.350 0.000 0.000 0.279 3151 T C -0.458 173.984 174.700 -0.430 0.000 0.998 3151 T CA -0.808 61.152 62.100 -0.233 0.000 0.994 3151 T CB 0.872 69.676 68.868 -0.106 0.000 0.960 3151 T HN 0.517 nan 8.240 nan 0.000 0.448 3152 H N 1.008 120.080 119.070 0.003 0.000 2.495 3152 H HA 0.569 5.126 4.556 0.000 0.000 0.348 3152 H C -0.960 174.367 175.328 -0.002 0.000 1.113 3152 H CA -0.587 55.463 56.048 0.003 0.000 1.195 3152 H CB 1.848 31.614 29.762 0.005 0.000 1.521 3152 H HN 0.271 nan 8.280 nan 0.000 0.509 3153 V N 2.359 122.331 119.914 0.097 0.000 2.444 3153 V HA 0.677 4.797 4.120 0.000 0.000 0.294 3153 V C 0.494 176.618 176.094 0.049 0.000 1.022 3153 V CA -0.246 62.084 62.300 0.051 0.000 0.850 3153 V CB 1.282 33.119 31.823 0.024 0.000 0.992 3153 V HN 1.104 nan 8.190 nan 0.000 0.426 3154 G N 3.384 112.204 108.800 0.033 0.000 2.441 3154 G HA2 0.408 4.368 3.960 0.000 0.000 0.225 3154 G HA3 0.408 4.368 3.960 0.000 0.000 0.225 3154 G C -1.416 173.482 174.900 -0.004 0.000 1.200 3154 G CA -0.350 44.761 45.100 0.018 0.000 0.947 3154 G HN 0.489 nan 8.290 nan 0.000 0.484 3155 V N 0.862 120.763 119.914 -0.021 0.000 2.567 3155 V HA 0.671 4.791 4.120 0.000 0.000 0.289 3155 V C 0.219 176.260 176.094 -0.088 0.000 1.049 3155 V CA -0.122 62.147 62.300 -0.051 0.000 0.969 3155 V CB 1.370 33.160 31.823 -0.055 0.000 0.995 3155 V HN 0.760 nan 8.190 nan 0.000 0.471 3156 T N 3.315 117.803 114.554 -0.109 0.000 2.863 3156 T HA 0.670 5.020 4.350 0.000 0.000 0.285 3156 T C -0.135 174.437 174.700 -0.213 0.000 1.009 3156 T CA -0.301 61.714 62.100 -0.142 0.000 0.989 3156 T CB 1.683 70.500 68.868 -0.084 0.000 1.004 3156 T HN 0.919 nan 8.240 nan 0.000 0.455 3157 A N 2.061 124.698 122.820 -0.305 0.000 2.289 3157 A HA 0.651 4.971 4.320 0.000 0.000 0.298 3157 A C 0.268 177.776 177.584 -0.126 0.000 1.208 3157 A CA -0.481 51.332 52.037 -0.373 0.000 0.845 3157 A CB 0.504 19.092 19.000 -0.686 0.000 1.125 3157 A HN 0.630 nan 8.150 nan 0.000 0.517 3158 S N 1.981 117.625 115.700 -0.094 0.000 2.594 3158 S HA 0.528 4.998 4.470 0.000 0.000 0.322 3158 S C -0.229 174.375 174.600 0.006 0.000 1.085 3158 S CA -0.344 57.843 58.200 -0.021 0.000 1.116 3158 S CB 0.456 63.639 63.200 -0.029 0.000 0.979 3158 S HN 0.945 nan 8.310 nan 0.000 0.465 3159 S N 3.196 118.904 115.700 0.014 0.000 2.509 3159 S HA 0.357 4.828 4.470 0.000 0.000 0.297 3159 S C 0.426 175.007 174.600 -0.033 0.000 1.118 3159 S CA -0.608 57.577 58.200 -0.024 0.000 1.074 3159 S CB 1.132 64.257 63.200 -0.125 0.000 1.038 3159 S HN 0.725 nan 8.310 nan 0.000 0.498 3160 D N 1.990 122.378 120.400 -0.020 0.000 2.371 3160 D HA 0.094 4.734 4.640 0.000 0.000 0.221 3160 D C 0.734 177.019 176.300 -0.025 0.000 0.986 3160 D CA 0.835 54.830 54.000 -0.009 0.000 0.899 3160 D CB 0.171 40.983 40.800 0.021 0.000 0.902 3160 D HN 0.706 nan 8.370 nan 0.000 0.530 3161 T N -4.036 110.469 114.554 -0.081 0.000 2.906 3161 T HA 0.288 4.638 4.350 0.000 0.000 0.295 3161 T C 0.454 175.091 174.700 -0.105 0.000 1.061 3161 T CA -0.883 61.182 62.100 -0.059 0.000 1.000 3161 T CB 1.210 70.036 68.868 -0.071 0.000 1.103 3161 T HN -0.135 nan 8.240 nan 0.000 0.486 3162 F N 0.197 120.013 119.950 -0.224 0.000 2.416 3162 F HA 0.208 4.735 4.527 0.000 0.000 0.296 3162 F C 0.871 176.341 175.800 -0.551 0.000 1.099 3162 F CA 0.729 58.480 58.000 -0.415 0.000 1.427 3162 F CB -0.053 38.635 39.000 -0.519 0.000 1.079 3162 F HN 0.674 nan 8.300 nan 0.000 0.536 3163 Y N 0.540 120.792 120.300 -0.080 0.000 2.435 3163 Y HA 0.183 4.734 4.550 0.000 0.000 0.251 3163 Y C -0.503 175.219 175.900 -0.297 0.000 1.077 3163 Y CA 0.296 58.303 58.100 -0.155 0.000 1.243 3163 Y CB -1.914 36.543 38.460 -0.005 0.000 1.107 3163 Y HN -0.243 nan 8.280 nan 0.000 0.496 3164 P HA -0.075 nan 4.420 nan 0.000 0.219 3164 P C 1.455 178.462 177.300 -0.489 0.000 1.150 3164 P CA 2.131 65.090 63.100 -0.234 0.000 0.814 3164 P CB -0.157 31.472 31.700 -0.119 0.000 0.787 3165 G N 0.100 108.489 108.800 -0.685 0.000 2.509 3165 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 3165 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 3165 G C 1.347 175.774 174.900 -0.789 0.000 1.124 3165 G CA 0.258 44.653 45.100 -1.174 0.000 0.776 3165 G HN 0.377 nan 8.290 nan 0.000 0.547 3166 Q N -0.480 118.866 119.800 -0.757 0.000 2.204 3166 Q HA 0.204 4.544 4.340 0.000 0.000 0.209 3166 Q C 0.023 175.690 176.000 -0.555 0.000 0.861 3166 Q CA -0.268 54.869 55.803 -1.110 0.000 0.971 3166 Q CB 0.432 28.412 28.738 -1.264 0.000 1.095 3166 Q HN 0.585 nan 8.270 nan 0.000 0.486 3167 E N 1.707 121.699 120.200 -0.347 0.000 2.269 3167 E HA -0.233 4.118 4.350 0.000 0.000 0.223 3167 E C -0.942 175.478 176.600 -0.300 0.000 1.244 3167 E CA 0.154 56.405 56.400 -0.249 0.000 0.713 3167 E CB -0.340 29.363 29.700 0.005 0.000 1.178 3167 E HN 0.353 nan 8.360 nan 0.000 0.370 3168 R N 0.130 120.439 120.500 -0.318 0.000 2.297 3168 R HA 0.203 4.543 4.340 0.000 0.000 0.308 3168 R C 0.208 176.365 176.300 -0.238 0.000 1.029 3168 R CA -0.181 55.822 56.100 -0.161 0.000 0.929 3168 R CB 0.488 30.766 30.300 -0.036 0.000 1.046 3168 R HN 0.199 nan 8.270 nan 0.000 0.461 3169 Y N 0.139 120.467 120.300 0.047 0.000 2.444 3169 Y HA 0.002 4.552 4.550 0.001 0.000 0.249 3169 Y C 0.616 176.536 175.900 0.033 0.000 1.134 3169 Y CA -0.325 57.796 58.100 0.034 0.000 1.261 3169 Y CB 0.482 38.954 38.460 0.020 0.000 1.143 3169 Y HN 0.543 nan 8.280 nan 0.000 0.523 3170 D N 1.209 121.714 120.400 0.175 0.000 2.688 3170 D HA 0.073 4.714 4.640 0.000 0.000 0.228 3170 D C 0.140 176.484 176.300 0.074 0.000 1.116 3170 D CA 0.195 54.271 54.000 0.127 0.000 1.023 3170 D CB -0.380 40.502 40.800 0.137 0.000 1.100 3170 D HN 0.230 nan 8.370 nan 0.000 0.487 3171 T N -3.519 111.050 114.554 0.025 0.000 2.838 3171 T HA 0.197 4.547 4.350 0.000 0.000 0.292 3171 T C 0.763 175.461 174.700 -0.003 0.000 1.113 3171 T CA -0.907 61.157 62.100 -0.060 0.000 1.008 3171 T CB 1.027 69.836 68.868 -0.098 0.000 1.259 3171 T HN 0.013 nan 8.240 nan 0.000 0.520 3172 Y N 1.927 122.154 120.300 -0.122 0.000 2.069 3172 Y HA -0.184 4.367 4.550 0.000 0.000 0.278 3172 Y C 2.747 178.624 175.900 -0.038 0.000 1.175 3172 Y CA 2.973 61.028 58.100 -0.075 0.000 1.134 3172 Y CB -0.666 37.742 38.460 -0.087 0.000 0.965 3172 Y HN 0.776 nan 8.280 nan 0.000 0.498 3173 S N -1.340 114.273 115.700 -0.145 0.000 2.458 3173 S HA 0.169 4.639 4.470 0.000 0.000 0.223 3173 S C 1.934 176.475 174.600 -0.099 0.000 1.019 3173 S CA 0.627 58.708 58.200 -0.199 0.000 0.937 3173 S CB -0.576 62.598 63.200 -0.044 0.000 0.788 3173 S HN 1.027 nan 8.310 nan 0.000 0.511 3174 G N 2.113 110.898 108.800 -0.024 0.000 2.166 3174 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 3174 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 3174 G C 0.049 175.041 174.900 0.153 0.000 0.986 3174 G CA 0.543 45.684 45.100 0.068 0.000 0.683 3174 G HN 1.027 nan 8.290 nan 0.000 0.527 3175 R N -1.259 119.291 120.500 0.082 0.000 2.732 3175 R HA 0.803 5.144 4.340 0.000 0.000 0.278 3175 R C -1.002 175.317 176.300 0.032 0.000 0.976 3175 R CA -0.991 55.175 56.100 0.109 0.000 0.963 3175 R CB 2.269 32.609 30.300 0.067 0.000 1.150 3175 R HN 0.224 nan 8.270 nan 0.000 0.478 3176 V N 3.189 123.135 119.914 0.054 0.000 2.531 3176 V HA 0.239 4.360 4.120 0.000 0.000 0.301 3176 V C -0.028 176.121 176.094 0.091 0.000 1.034 3176 V CA -1.053 61.237 62.300 -0.017 0.000 0.865 3176 V CB 1.763 33.461 31.823 -0.208 0.000 0.995 3176 V HN 0.711 nan 8.190 nan 0.000 0.424 3177 V N 5.935 125.920 119.914 0.118 0.000 2.901 3177 V HA 0.044 4.164 4.120 0.000 0.000 0.307 3177 V C 1.883 178.040 176.094 0.105 0.000 1.084 3177 V CA 0.797 63.169 62.300 0.120 0.000 1.184 3177 V CB 0.881 32.791 31.823 0.145 0.000 0.941 3177 V HN 0.983 nan 8.190 nan 0.000 0.493 3178 R N 3.740 124.273 120.500 0.054 0.000 2.134 3178 R HA -0.240 4.100 4.340 0.000 0.000 0.248 3178 R C 2.292 178.572 176.300 -0.034 0.000 1.143 3178 R CA 2.613 58.724 56.100 0.019 0.000 0.957 3178 R CB -0.390 29.911 30.300 0.002 0.000 0.867 3178 R HN 0.844 nan 8.270 nan 0.000 0.441 3179 R N -0.720 119.718 120.500 -0.104 0.000 2.117 3179 R HA -0.175 4.165 4.340 0.000 0.000 0.243 3179 R C 1.269 177.319 176.300 -0.418 0.000 1.143 3179 R CA 1.995 57.910 56.100 -0.309 0.000 0.968 3179 R CB -0.177 29.838 30.300 -0.475 0.000 0.863 3179 R HN 0.286 nan 8.270 nan 0.000 0.444 3180 F N 0.200 120.168 119.950 0.031 0.000 2.695 3180 F HA 0.284 4.811 4.527 0.000 0.000 0.303 3180 F C 0.541 176.347 175.800 0.011 0.000 1.091 3180 F CA -0.193 57.825 58.000 0.030 0.000 1.300 3180 F CB 0.232 39.252 39.000 0.032 0.000 1.071 3180 F HN -0.203 nan 8.300 nan 0.000 0.578 3181 K N 0.494 120.979 120.400 0.141 0.000 2.412 3181 K HA 0.341 4.661 4.320 0.000 0.000 0.284 3181 K C 1.192 177.838 176.600 0.075 0.000 1.046 3181 K CA 0.943 57.317 56.287 0.144 0.000 0.999 3181 K CB 0.003 32.577 32.500 0.124 0.000 0.941 3181 K HN 0.368 nan 8.250 nan 0.000 0.474 3182 G N 2.312 111.170 108.800 0.097 0.000 2.159 3182 G HA2 -0.340 3.620 3.960 0.000 0.000 0.256 3182 G HA3 -0.340 3.620 3.960 0.000 0.000 0.256 3182 G C 0.789 175.646 174.900 -0.071 0.000 0.977 3182 G CA 0.789 45.900 45.100 0.017 0.000 0.652 3182 G HN 0.741 nan 8.290 nan 0.000 0.531 3183 S N -0.618 115.050 115.700 -0.055 0.000 2.387 3183 S HA 0.065 4.535 4.470 0.000 0.000 0.226 3183 S C 2.278 176.681 174.600 -0.328 0.000 1.026 3183 S CA 1.597 59.630 58.200 -0.277 0.000 0.972 3183 S CB -0.267 62.938 63.200 0.009 0.000 0.814 3183 S HN 0.722 nan 8.310 nan 0.000 0.477 3184 M N 1.676 121.312 119.600 0.061 0.000 2.117 3184 M HA -0.118 4.362 4.480 0.000 0.000 0.262 3184 M C 2.376 178.709 176.300 0.054 0.000 1.065 3184 M CA 2.150 57.575 55.300 0.209 0.000 1.114 3184 M CB -0.290 32.488 32.600 0.296 0.000 1.361 3184 M HN 0.536 nan 8.290 nan 0.000 0.408 3185 E N 0.042 120.240 120.200 -0.003 0.000 2.110 3185 E HA -0.243 4.108 4.350 0.000 0.000 0.193 3185 E C 1.646 178.202 176.600 -0.072 0.000 0.988 3185 E CA 1.651 58.038 56.400 -0.021 0.000 0.804 3185 E CB -0.060 29.628 29.700 -0.020 0.000 0.745 3185 E HN 0.663 nan 8.360 nan 0.000 0.458 3186 E N -0.198 119.883 120.200 -0.198 0.000 2.051 3186 E HA -0.192 4.158 4.350 0.000 0.000 0.192 3186 E C 1.820 178.333 176.600 -0.145 0.000 0.991 3186 E CA 1.605 57.842 56.400 -0.272 0.000 0.799 3186 E CB -0.253 29.135 29.700 -0.520 0.000 0.748 3186 E HN 0.479 nan 8.360 nan 0.000 0.449 3187 W N 1.236 122.540 121.300 0.007 0.000 2.363 3187 W HA -0.160 4.500 4.660 0.000 0.000 0.296 3187 W C 2.575 179.059 176.519 -0.059 0.000 1.212 3187 W CA 0.330 57.652 57.345 -0.039 0.000 1.260 3187 W CB -0.126 29.274 29.460 -0.099 0.000 1.131 3187 W HN 0.171 nan 8.180 nan 0.000 0.530 3188 Q N 0.897 120.784 119.800 0.145 0.000 2.061 3188 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 3188 Q C 2.385 178.415 176.000 0.049 0.000 0.984 3188 Q CA 2.069 57.911 55.803 0.064 0.000 0.846 3188 Q CB -0.403 28.355 28.738 0.034 0.000 0.902 3188 Q HN 0.244 nan 8.270 nan 0.000 0.421 3189 A N 0.194 123.037 122.820 0.038 0.000 2.019 3189 A HA -0.110 4.210 4.320 0.000 0.000 0.219 3189 A C 1.778 179.390 177.584 0.047 0.000 1.164 3189 A CA 1.212 53.266 52.037 0.028 0.000 0.644 3189 A CB -0.314 18.689 19.000 0.004 0.000 0.805 3189 A HN 0.460 nan 8.150 nan 0.000 0.449 3190 M N -1.292 118.358 119.600 0.084 0.000 2.494 3190 M HA 0.195 4.675 4.480 0.000 0.000 0.232 3190 M C 1.271 177.619 176.300 0.080 0.000 1.137 3190 M CA 0.708 56.069 55.300 0.101 0.000 1.012 3190 M CB 0.327 33.035 32.600 0.181 0.000 1.567 3190 M HN 0.589 nan 8.290 nan 0.000 0.486 3191 G N 0.628 109.464 108.800 0.060 0.000 2.157 3191 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 3191 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 3191 G C 0.083 174.989 174.900 0.011 0.000 0.979 3191 G CA -0.208 44.911 45.100 0.033 0.000 0.650 3191 G HN 0.311 nan 8.290 nan 0.000 0.529 3192 V N 1.803 121.727 119.914 0.017 0.000 2.599 3192 V HA 0.186 4.306 4.120 0.000 0.000 0.300 3192 V C 1.878 177.918 176.094 -0.089 0.000 1.034 3192 V CA 1.106 63.374 62.300 -0.054 0.000 1.115 3192 V CB 1.213 32.983 31.823 -0.089 0.000 0.934 3192 V HN 0.396 nan 8.190 nan 0.000 0.485 3193 M N 3.149 122.685 119.600 -0.108 0.000 2.287 3193 M HA 0.089 4.569 4.480 0.000 0.000 0.266 3193 M C 0.661 176.879 176.300 -0.137 0.000 1.079 3193 M CA 1.101 56.335 55.300 -0.109 0.000 1.146 3193 M CB 0.007 32.561 32.600 -0.077 0.000 1.374 3193 M HN 0.970 nan 8.290 nan 0.000 0.435 3194 N N -1.806 116.785 118.700 -0.183 0.000 3.185 3194 N HA 0.132 4.873 4.740 0.000 0.000 0.238 3194 N C -2.009 173.348 175.510 -0.254 0.000 1.451 3194 N CA -0.661 52.287 53.050 -0.170 0.000 0.888 3194 N CB 1.069 39.513 38.487 -0.072 0.000 1.413 3194 N HN -0.094 nan 8.380 nan 0.000 0.511 3195 Y N -0.082 120.169 120.300 -0.082 0.000 2.361 3195 Y HA 0.483 5.033 4.550 0.000 0.000 0.332 3195 Y C 0.534 176.378 175.900 -0.093 0.000 1.101 3195 Y CA -0.033 58.002 58.100 -0.108 0.000 1.137 3195 Y CB 1.471 39.850 38.460 -0.136 0.000 1.207 3195 Y HN 0.788 nan 8.280 nan 0.000 0.463 3196 E N -0.121 120.135 120.200 0.094 0.000 2.391 3196 E HA 0.521 4.871 4.350 0.000 0.000 0.256 3196 E C -0.953 175.664 176.600 0.029 0.000 0.975 3196 E CA -0.732 55.696 56.400 0.047 0.000 0.881 3196 E CB 1.110 30.827 29.700 0.027 0.000 1.728 3196 E HN 0.469 nan 8.360 nan 0.000 0.446 3197 M N -0.676 118.936 119.600 0.020 0.000 2.289 3197 M HA 0.328 4.808 4.480 0.000 0.000 0.335 3197 M C -0.043 176.261 176.300 0.006 0.000 0.961 3197 M CA 0.207 55.514 55.300 0.011 0.000 1.018 3197 M CB 0.719 33.331 32.600 0.019 0.000 1.678 3197 M HN 0.480 nan 8.290 nan 0.000 0.589 3198 E N -0.415 119.787 120.200 0.004 0.000 2.508 3198 E HA 0.073 4.424 4.350 0.000 0.000 0.217 3198 E C 1.821 178.413 176.600 -0.014 0.000 0.896 3198 E CA 0.545 56.943 56.400 -0.003 0.000 1.118 3198 E CB 0.426 30.127 29.700 0.003 0.000 1.133 3198 E HN 0.313 nan 8.360 nan 0.000 0.526 3199 S N 0.534 116.226 115.700 -0.013 0.000 2.406 3199 S HA 0.012 4.482 4.470 0.000 0.000 0.228 3199 S C 2.193 176.779 174.600 -0.022 0.000 1.020 3199 S CA 0.730 58.919 58.200 -0.019 0.000 0.965 3199 S CB -0.119 63.071 63.200 -0.016 0.000 0.798 3199 S HN 0.209 nan 8.310 nan 0.000 0.488 3200 A N 1.905 124.716 122.820 -0.015 0.000 1.902 3200 A HA -0.040 4.280 4.320 0.000 0.000 0.217 3200 A C 2.419 180.000 177.584 -0.004 0.000 1.181 3200 A CA 2.159 54.195 52.037 -0.002 0.000 0.623 3200 A CB -1.669 17.335 19.000 0.008 0.000 0.818 3200 A HN 0.566 nan 8.150 nan 0.000 0.443 3201 T N 0.014 114.558 114.554 -0.016 0.000 2.701 3201 T HA -0.114 4.236 4.350 0.000 0.000 0.263 3201 T C 1.874 176.491 174.700 -0.139 0.000 1.040 3201 T CA 1.461 63.535 62.100 -0.043 0.000 1.147 3201 T CB -0.427 68.425 68.868 -0.025 0.000 0.865 3201 T HN 0.342 nan 8.240 nan 0.000 0.426 3202 L N 1.085 122.234 121.223 -0.124 0.000 1.989 3202 L HA -0.029 4.312 4.340 0.000 0.000 0.211 3202 L C 2.171 178.942 176.870 -0.165 0.000 1.071 3202 L CA 1.750 56.483 54.840 -0.178 0.000 0.749 3202 L CB -0.723 41.268 42.059 -0.114 0.000 0.890 3202 L HN 0.248 nan 8.230 nan 0.000 0.431 3203 L N -1.416 119.760 121.223 -0.079 0.000 2.109 3203 L HA -0.151 4.189 4.340 0.000 0.000 0.207 3203 L C 2.338 179.203 176.870 -0.007 0.000 1.086 3203 L CA 1.537 56.360 54.840 -0.029 0.000 0.760 3203 L CB -1.064 40.999 42.059 0.008 0.000 0.910 3203 L HN 0.298 nan 8.230 nan 0.000 0.437 3204 T N 0.666 115.214 114.554 -0.010 0.000 2.737 3204 T HA -0.205 4.146 4.350 0.000 0.000 0.265 3204 T C 1.862 176.478 174.700 -0.139 0.000 1.038 3204 T CA 1.864 63.981 62.100 0.029 0.000 1.144 3204 T CB -0.225 68.682 68.868 0.064 0.000 0.866 3204 T HN 0.436 nan 8.240 nan 0.000 0.434 3205 M N 0.157 119.545 119.600 -0.354 0.000 2.229 3205 M HA 0.015 4.495 4.480 0.000 0.000 0.264 3205 M C 2.184 178.242 176.300 -0.403 0.000 1.063 3205 M CA 1.397 56.277 55.300 -0.700 0.000 1.114 3205 M CB -1.040 30.712 32.600 -1.413 0.000 1.387 3205 M HN 0.173 nan 8.290 nan 0.000 0.420 3206 C N 1.390 120.531 119.300 -0.266 0.000 2.500 3206 C HA 0.192 4.652 4.460 0.000 0.000 0.279 3206 C C 3.269 178.250 174.990 -0.016 0.000 1.288 3206 C CA 0.948 59.884 59.018 -0.136 0.000 1.710 3206 C CB -1.078 26.605 27.740 -0.094 0.000 2.052 3206 C HN 0.756 nan 8.230 nan 0.000 0.488 3207 A N 0.987 123.837 122.820 0.050 0.000 2.070 3207 A HA -0.124 4.197 4.320 0.000 0.000 0.220 3207 A C 2.111 179.826 177.584 0.217 0.000 1.159 3207 A CA 2.099 54.244 52.037 0.180 0.000 0.656 3207 A CB -0.543 18.641 19.000 0.306 0.000 0.800 3207 A HN 0.716 nan 8.150 nan 0.000 0.453 3208 S N -2.056 113.647 115.700 0.005 0.000 2.557 3208 S HA 0.208 4.678 4.470 0.000 0.000 0.223 3208 S C 0.803 175.366 174.600 -0.062 0.000 0.969 3208 S CA 0.091 58.194 58.200 -0.161 0.000 0.927 3208 S CB 0.099 62.950 63.200 -0.581 0.000 0.806 3208 S HN 0.616 nan 8.310 nan 0.000 0.489 3209 Q N 0.380 120.168 119.800 -0.021 0.000 2.084 3209 Q HA 0.353 4.693 4.340 0.000 0.000 0.230 3209 Q C 0.590 176.609 176.000 0.031 0.000 0.806 3209 Q CA 0.017 55.822 55.803 0.004 0.000 1.083 3209 Q CB 1.067 29.797 28.738 -0.014 0.000 1.208 3209 Q HN 0.615 nan 8.270 nan 0.000 0.462 3210 G N 1.446 110.276 108.800 0.050 0.000 2.176 3210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 3210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 3210 G C -0.130 174.814 174.900 0.073 0.000 1.024 3210 G CA 0.228 45.365 45.100 0.062 0.000 0.755 3210 G HN 0.264 nan 8.290 nan 0.000 0.507 3211 L N -0.690 120.581 121.223 0.081 0.000 2.330 3211 L HA 0.675 5.015 4.340 0.000 0.000 0.271 3211 L C 0.914 177.863 176.870 0.133 0.000 1.013 3211 L CA -1.190 53.730 54.840 0.133 0.000 0.816 3211 L CB 1.420 43.587 42.059 0.180 0.000 1.287 3211 L HN 0.047 nan 8.230 nan 0.000 0.435 3212 R N 1.530 122.124 120.500 0.157 0.000 2.312 3212 R HA 0.786 5.127 4.340 0.000 0.000 0.311 3212 R C -0.775 175.630 176.300 0.176 0.000 1.004 3212 R CA -0.512 55.666 56.100 0.129 0.000 0.902 3212 R CB 1.696 32.047 30.300 0.086 0.000 1.073 3212 R HN 0.724 nan 8.270 nan 0.000 0.457 3213 A N 1.360 124.255 122.820 0.125 0.000 2.539 3213 A HA 0.839 5.159 4.320 0.000 0.000 0.296 3213 A C -0.803 176.823 177.584 0.071 0.000 1.073 3213 A CA -0.612 51.499 52.037 0.124 0.000 0.700 3213 A CB 2.281 21.331 19.000 0.084 0.000 1.296 3213 A HN 0.768 nan 8.150 nan 0.000 0.405 3214 G N -0.402 108.436 108.800 0.063 0.000 2.725 3214 G HA2 0.691 4.651 3.960 0.000 0.000 0.288 3214 G HA3 0.691 4.651 3.960 0.000 0.000 0.288 3214 G C -1.194 173.724 174.900 0.029 0.000 1.399 3214 G CA -0.400 44.719 45.100 0.031 0.000 0.859 3214 G HN 1.175 nan 8.290 nan 0.000 0.479 3215 M N 0.873 120.482 119.600 0.015 0.000 2.371 3215 M HA 0.671 5.151 4.480 0.000 0.000 0.287 3215 M C -1.984 174.322 176.300 0.009 0.000 1.149 3215 M CA -0.809 54.500 55.300 0.015 0.000 0.929 3215 M CB 2.302 34.909 32.600 0.011 0.000 1.683 3215 M HN 0.690 nan 8.290 nan 0.000 0.470 3216 V N 3.820 123.741 119.914 0.012 0.000 2.876 3216 V HA 1.048 5.168 4.120 0.000 0.000 0.312 3216 V C -1.554 174.550 176.094 0.018 0.000 1.085 3216 V CA -0.015 62.292 62.300 0.013 0.000 0.945 3216 V CB 2.026 33.854 31.823 0.008 0.000 1.017 3216 V HN 1.087 nan 8.190 nan 0.000 0.428 3217 A N 3.555 126.389 122.820 0.023 0.000 2.549 3217 A HA 0.890 5.210 4.320 0.000 0.000 0.297 3217 A C -0.276 177.328 177.584 0.032 0.000 1.061 3217 A CA -0.136 51.916 52.037 0.025 0.000 0.690 3217 A CB 1.781 20.794 19.000 0.021 0.000 1.287 3217 A HN 1.605 nan 8.150 nan 0.000 0.402 3218 G N 0.033 108.851 108.800 0.031 0.000 2.348 3218 G HA2 0.528 4.488 3.960 0.000 0.000 0.312 3218 G HA3 0.528 4.488 3.960 0.000 0.000 0.312 3218 G C -0.570 174.346 174.900 0.027 0.000 1.126 3218 G CA -0.357 44.763 45.100 0.033 0.000 0.865 3218 G HN 0.930 nan 8.290 nan 0.000 0.474 3219 V N 3.754 123.685 119.914 0.028 0.000 2.408 3219 V HA 0.133 4.254 4.120 0.000 0.000 0.267 3219 V C 1.291 177.392 176.094 0.012 0.000 1.047 3219 V CA -0.120 62.193 62.300 0.021 0.000 0.937 3219 V CB 0.727 32.565 31.823 0.025 0.000 0.999 3219 V HN 0.769 nan 8.190 nan 0.000 0.472 3220 I N 3.193 123.770 120.570 0.013 0.000 4.057 3220 I HA 0.513 4.683 4.170 0.000 0.000 0.334 3220 I C 0.284 176.407 176.117 0.011 0.000 1.308 3220 I CA 0.317 61.623 61.300 0.010 0.000 1.125 3220 I CB 0.960 38.968 38.000 0.013 0.000 1.034 3220 I HN 0.434 nan 8.210 nan 0.000 0.401 3221 V N 1.046 120.968 119.914 0.012 0.000 3.264 3221 V HA 0.493 4.613 4.120 0.000 0.000 0.294 3221 V C -2.000 174.097 176.094 0.006 0.000 1.429 3221 V CA -0.600 61.707 62.300 0.011 0.000 1.053 3221 V CB 2.434 34.268 31.823 0.019 0.000 1.128 3221 V HN 0.384 nan 8.190 nan 0.000 0.452 3222 N N 3.336 122.037 118.700 0.002 0.000 2.558 3222 N HA 0.402 5.142 4.740 0.000 0.000 0.285 3222 N C 0.526 176.036 175.510 -0.001 0.000 1.112 3222 N CA -0.555 52.492 53.050 -0.005 0.000 0.857 3222 N CB 1.791 40.267 38.487 -0.017 0.000 1.376 3222 N HN 0.589 nan 8.380 nan 0.000 0.526 3223 R N 0.730 121.234 120.500 0.007 0.000 2.091 3223 R HA -0.075 4.265 4.340 0.000 0.000 0.238 3223 R C 1.440 177.745 176.300 0.008 0.000 1.136 3223 R CA 1.371 57.479 56.100 0.013 0.000 0.959 3223 R CB -0.987 29.327 30.300 0.023 0.000 0.856 3223 R HN 0.589 nan 8.270 nan 0.000 0.437 3224 T N 0.633 115.187 114.554 0.001 0.000 2.929 3224 T HA -0.102 4.249 4.350 0.000 0.000 0.271 3224 T C 1.530 176.213 174.700 -0.028 0.000 1.085 3224 T CA 1.159 63.252 62.100 -0.012 0.000 1.125 3224 T CB 0.123 68.975 68.868 -0.025 0.000 0.874 3224 T HN 0.328 nan 8.240 nan 0.000 0.494 3225 Q N 0.122 119.905 119.800 -0.028 0.000 2.396 3225 Q HA 0.113 4.453 4.340 0.000 0.000 0.209 3225 Q C 0.698 176.690 176.000 -0.013 0.000 0.906 3225 Q CA -0.167 55.618 55.803 -0.030 0.000 0.927 3225 Q CB 0.190 28.909 28.738 -0.032 0.000 1.069 3225 Q HN 0.776 nan 8.270 nan 0.000 0.523 3231 A N 1.924 124.745 122.820 0.002 0.000 2.021 3231 A HA -0.045 4.276 4.320 0.000 0.000 0.216 3231 A C 1.669 179.252 177.584 -0.001 0.000 1.163 3231 A CA 1.280 53.318 52.037 0.001 0.000 0.676 3231 A CB -0.203 18.798 19.000 0.001 0.000 0.818 3231 A HN 0.767 nan 8.150 nan 0.000 0.453 3232 E N 0.376 120.575 120.200 -0.002 0.000 2.028 3232 E HA -0.133 4.217 4.350 0.000 0.000 0.190 3232 E C 2.182 178.777 176.600 -0.008 0.000 0.984 3232 E CA 2.243 58.641 56.400 -0.003 0.000 0.800 3232 E CB -0.582 29.116 29.700 -0.003 0.000 0.758 3232 E HN 0.591 nan 8.360 nan 0.000 0.448 3233 T N -1.171 113.375 114.554 -0.013 0.000 2.833 3233 T HA -0.214 4.136 4.350 0.000 0.000 0.269 3233 T C 2.037 176.724 174.700 -0.021 0.000 1.054 3233 T CA 1.554 63.639 62.100 -0.025 0.000 1.135 3233 T CB -0.352 68.501 68.868 -0.025 0.000 0.869 3233 T HN 0.192 nan 8.240 nan 0.000 0.466 3234 M N 1.669 121.263 119.600 -0.009 0.000 2.086 3234 M HA -0.083 4.398 4.480 0.000 0.000 0.261 3234 M C 2.379 178.679 176.300 -0.001 0.000 1.067 3234 M CA 1.858 57.156 55.300 -0.003 0.000 1.116 3234 M CB -0.157 32.444 32.600 0.001 0.000 1.348 3234 M HN 0.377 nan 8.290 nan 0.000 0.407 3235 K N -1.241 119.160 120.400 0.001 0.000 2.228 3235 K HA -0.088 4.232 4.320 0.000 0.000 0.202 3235 K C 1.737 178.349 176.600 0.020 0.000 1.051 3235 K CA 0.655 56.946 56.287 0.007 0.000 0.960 3235 K CB -0.336 32.166 32.500 0.003 0.000 0.743 3235 K HN 0.397 nan 8.250 nan 0.000 0.458 3236 Q N 1.126 120.932 119.800 0.010 0.000 2.083 3236 Q HA -0.038 4.303 4.340 0.000 0.000 0.198 3236 Q C 2.122 178.126 176.000 0.006 0.000 0.969 3236 Q CA 1.754 57.568 55.803 0.019 0.000 0.838 3236 Q CB -0.399 28.321 28.738 -0.030 0.000 0.900 3236 Q HN 0.399 nan 8.270 nan 0.000 0.436 3237 T N 1.588 116.117 114.554 -0.042 0.000 2.684 3237 T HA -0.165 4.185 4.350 0.000 0.000 0.267 3237 T C 1.685 176.411 174.700 0.044 0.000 1.036 3237 T CA 1.286 63.364 62.100 -0.037 0.000 1.148 3237 T CB -0.135 68.717 68.868 -0.028 0.000 0.863 3237 T HN 0.325 nan 8.240 nan 0.000 0.436 3238 E N 1.024 121.246 120.200 0.037 0.000 2.033 3238 E HA -0.197 4.153 4.350 0.000 0.000 0.199 3238 E C 2.646 179.284 176.600 0.062 0.000 1.011 3238 E CA 1.780 58.203 56.400 0.039 0.000 0.815 3238 E CB -0.230 29.480 29.700 0.018 0.000 0.755 3238 E HN 0.621 nan 8.360 nan 0.000 0.451 3239 S N 0.102 115.853 115.700 0.085 0.000 2.402 3239 S HA -0.236 4.235 4.470 0.000 0.000 0.233 3239 S C 1.755 176.402 174.600 0.078 0.000 1.030 3239 S CA 1.652 59.897 58.200 0.075 0.000 1.003 3239 S CB -0.496 62.755 63.200 0.085 0.000 0.813 3239 S HN 0.301 nan 8.310 nan 0.000 0.477 3240 H N 1.933 120.996 119.070 -0.012 0.000 2.333 3240 H HA 0.374 4.930 4.556 0.000 0.000 0.302 3240 H C 2.610 177.932 175.328 -0.011 0.000 1.075 3240 H CA 1.300 57.342 56.048 -0.011 0.000 1.348 3240 H CB -0.891 28.867 29.762 -0.007 0.000 1.393 3240 H HN 0.550 nan 8.280 nan 0.000 0.509 3241 A N 0.319 123.210 122.820 0.118 0.000 1.933 3241 A HA -0.141 4.179 4.320 0.000 0.000 0.218 3241 A C 2.558 180.155 177.584 0.022 0.000 1.175 3241 A CA 1.721 53.791 52.037 0.056 0.000 0.628 3241 A CB -0.861 18.165 19.000 0.045 0.000 0.814 3241 A HN 0.249 nan 8.150 nan 0.000 0.444 3242 V N 1.320 121.243 119.914 0.014 0.000 2.358 3242 V HA -0.300 3.820 4.120 0.000 0.000 0.246 3242 V C 2.602 178.679 176.094 -0.027 0.000 1.047 3242 V CA 2.376 64.670 62.300 -0.011 0.000 1.035 3242 V CB -0.790 31.021 31.823 -0.020 0.000 0.658 3242 V HN 0.877 nan 8.190 nan 0.000 0.452 3243 K N 0.508 120.882 120.400 -0.043 0.000 2.147 3243 K HA -0.131 4.189 4.320 0.000 0.000 0.205 3243 K C 2.043 178.614 176.600 -0.049 0.000 1.049 3243 K CA 1.948 58.196 56.287 -0.065 0.000 0.936 3243 K CB -0.473 31.956 32.500 -0.118 0.000 0.722 3243 K HN 0.403 nan 8.250 nan 0.000 0.446 3244 I N 1.316 121.866 120.570 -0.033 0.000 2.202 3244 I HA -0.230 3.940 4.170 0.000 0.000 0.242 3244 I C 2.486 178.590 176.117 -0.022 0.000 1.091 3244 I CA 0.813 62.099 61.300 -0.024 0.000 1.368 3244 I CB -0.203 37.793 38.000 -0.007 0.000 1.058 3244 I HN 0.065 nan 8.210 nan 0.000 0.410 3245 V N 0.393 120.298 119.914 -0.015 0.000 2.515 3245 V HA -0.191 3.929 4.120 0.000 0.000 0.250 3245 V C 2.327 178.410 176.094 -0.019 0.000 1.058 3245 V CA 1.584 63.877 62.300 -0.013 0.000 1.064 3245 V CB 0.171 31.991 31.823 -0.005 0.000 0.675 3245 V HN 0.210 nan 8.190 nan 0.000 0.461 3246 V N 0.001 119.901 119.914 -0.024 0.000 2.379 3246 V HA -0.172 3.949 4.120 0.000 0.000 0.245 3246 V C 2.503 178.581 176.094 -0.027 0.000 1.044 3246 V CA 2.129 64.413 62.300 -0.026 0.000 1.036 3246 V CB -0.589 31.216 31.823 -0.030 0.000 0.664 3246 V HN 0.667 nan 8.190 nan 0.000 0.453 3247 E N 0.997 121.178 120.200 -0.031 0.000 2.110 3247 E HA -0.180 4.170 4.350 0.000 0.000 0.193 3247 E C 2.079 178.661 176.600 -0.031 0.000 0.988 3247 E CA 1.688 58.069 56.400 -0.032 0.000 0.804 3247 E CB -0.430 29.249 29.700 -0.036 0.000 0.745 3247 E HN 0.513 nan 8.360 nan 0.000 0.458 3248 A N 0.780 123.581 122.820 -0.031 0.000 1.898 3248 A HA 0.005 4.325 4.320 0.000 0.000 0.216 3248 A C 2.467 180.032 177.584 -0.032 0.000 1.181 3248 A CA 1.918 53.935 52.037 -0.034 0.000 0.620 3248 A CB -1.050 17.930 19.000 -0.033 0.000 0.819 3248 A HN 0.389 nan 8.150 nan 0.000 0.442 3249 A N 0.054 122.858 122.820 -0.028 0.000 1.917 3249 A HA -0.232 4.088 4.320 0.000 0.000 0.219 3249 A C 2.218 179.785 177.584 -0.028 0.000 1.182 3249 A CA 1.710 53.730 52.037 -0.028 0.000 0.633 3249 A CB -0.539 18.445 19.000 -0.026 0.000 0.819 3249 A HN 0.570 nan 8.150 nan 0.000 0.448 3250 R N -0.808 119.677 120.500 -0.026 0.000 2.105 3250 R HA -0.128 4.213 4.340 0.000 0.000 0.239 3250 R C 2.196 178.482 176.300 -0.023 0.000 1.135 3250 R CA 1.678 57.764 56.100 -0.023 0.000 0.967 3250 R CB -0.267 30.020 30.300 -0.022 0.000 0.861 3250 R HN 0.519 nan 8.270 nan 0.000 0.442 3251 R N 0.116 120.600 120.500 -0.026 0.000 2.276 3251 R HA 0.053 4.393 4.340 0.000 0.000 0.203 3251 R C 1.468 177.753 176.300 -0.025 0.000 1.017 3251 R CA 0.562 56.647 56.100 -0.026 0.000 1.010 3251 R CB 0.170 30.450 30.300 -0.033 0.000 0.900 3251 R HN 0.189 nan 8.270 nan 0.000 0.469 3252 L N 0.367 121.574 121.223 -0.027 0.000 2.693 3252 L HA 0.222 4.562 4.340 0.000 0.000 0.235 3252 L C 0.446 177.301 176.870 -0.025 0.000 1.127 3252 L CA -0.230 54.594 54.840 -0.026 0.000 0.914 3252 L CB 0.182 42.224 42.059 -0.030 0.000 1.193 3252 L HN 0.048 nan 8.230 nan 0.000 0.502 3253 L N 0.000 121.208 121.223 -0.024 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