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 1y1r_1_D DATA FIRST_RESID 3004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TXXXXXXXXX MKQTESHAVK IVVEAARRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3004 S HA 0.000 nan 4.470 nan 0.000 0.327 3004 S C 0.000 174.604 174.600 0.007 0.000 1.055 3004 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 3004 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 3005 D N 1.429 121.837 120.400 0.014 0.000 2.346 3005 D HA 0.144 4.784 4.640 -0.000 0.000 0.206 3005 D C 0.876 177.198 176.300 0.037 0.000 1.001 3005 D CA 1.125 55.138 54.000 0.023 0.000 0.871 3005 D CB 0.478 41.290 40.800 0.020 0.000 0.943 3005 D HN 0.548 nan 8.370 nan 0.000 0.518 3006 V N -1.611 118.325 119.914 0.037 0.000 2.604 3006 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 3006 V C 0.950 177.081 176.094 0.062 0.000 1.043 3006 V CA -1.016 61.321 62.300 0.062 0.000 0.888 3006 V CB 1.753 33.604 31.823 0.047 0.000 0.995 3006 V HN -0.181 nan 8.190 nan 0.000 0.429 3007 F N 2.654 122.556 119.950 -0.081 0.000 2.126 3007 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 3007 F C 1.933 177.547 175.800 -0.311 0.000 1.096 3007 F CA 2.707 60.584 58.000 -0.206 0.000 1.255 3007 F CB -0.195 38.645 39.000 -0.266 0.000 0.997 3007 F HN 0.855 nan 8.300 nan 0.000 0.479 3008 H N -1.276 117.693 119.070 -0.169 0.000 2.439 3008 H HA 0.174 4.730 4.556 -0.000 0.000 0.299 3008 H C 2.200 177.417 175.328 -0.184 0.000 1.033 3008 H CA 1.193 57.084 56.048 -0.262 0.000 1.348 3008 H CB -0.323 29.284 29.762 -0.258 0.000 1.449 3008 H HN 0.147 nan 8.280 nan 0.000 0.544 3009 L N -0.522 120.670 121.223 -0.052 0.000 2.141 3009 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 3009 L C 1.447 178.406 176.870 0.149 0.000 1.094 3009 L CA 0.978 55.840 54.840 0.037 0.000 0.763 3009 L CB -0.506 41.547 42.059 -0.009 0.000 0.908 3009 L HN 0.586 nan 8.230 nan 0.000 0.437 3010 G N 0.781 109.587 108.800 0.009 0.000 2.160 3010 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 3010 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 3010 G C -0.085 174.859 174.900 0.073 0.000 1.022 3010 G CA -0.029 45.079 45.100 0.014 0.000 0.741 3010 G HN 0.221 nan 8.290 nan 0.000 0.508 3011 L N 0.312 121.560 121.223 0.043 0.000 2.333 3011 L HA 0.827 5.167 4.340 -0.000 0.000 0.269 3011 L C 0.876 177.758 176.870 0.020 0.000 1.010 3011 L CA -0.491 54.369 54.840 0.033 0.000 0.818 3011 L CB 2.221 44.302 42.059 0.036 0.000 1.306 3011 L HN 0.360 nan 8.230 nan 0.000 0.430 3012 T N -3.083 111.479 114.554 0.013 0.000 2.950 3012 T HA 0.375 4.725 4.350 -0.000 0.000 0.288 3012 T C 0.744 175.449 174.700 0.009 0.000 1.035 3012 T CA -0.950 61.156 62.100 0.010 0.000 1.028 3012 T CB 1.932 70.803 68.868 0.005 0.000 1.109 3012 T HN 0.418 nan 8.240 nan 0.000 0.514 3013 K N 0.964 121.369 120.400 0.009 0.000 2.103 3013 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 3013 K C 1.950 178.551 176.600 0.002 0.000 1.048 3013 K CA 1.631 57.923 56.287 0.007 0.000 0.930 3013 K CB -0.674 31.831 32.500 0.008 0.000 0.716 3013 K HN 0.686 nan 8.250 nan 0.000 0.444 3014 N N 1.652 120.352 118.700 0.000 0.000 2.289 3014 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 3014 N C 1.158 176.664 175.510 -0.007 0.000 1.016 3014 N CA 1.264 54.311 53.050 -0.004 0.000 0.872 3014 N CB -0.018 38.466 38.487 -0.004 0.000 0.973 3014 N HN 0.076 nan 8.380 nan 0.000 0.433 3015 D N -0.277 120.119 120.400 -0.007 0.000 2.149 3015 D HA -0.113 4.527 4.640 -0.000 0.000 0.198 3015 D C 1.603 177.897 176.300 -0.010 0.000 0.990 3015 D CA 0.708 54.701 54.000 -0.012 0.000 0.839 3015 D CB -0.144 40.651 40.800 -0.009 0.000 0.948 3015 D HN 0.272 nan 8.370 nan 0.000 0.460 3016 L N 0.316 121.537 121.223 -0.004 0.000 2.291 3016 L HA -0.009 4.331 4.340 -0.000 0.000 0.214 3016 L C 0.778 177.643 176.870 -0.007 0.000 1.120 3016 L CA 0.705 55.542 54.840 -0.005 0.000 0.799 3016 L CB -0.490 41.564 42.059 -0.007 0.000 0.925 3016 L HN 0.048 nan 8.230 nan 0.000 0.446 3017 Q N -0.353 119.443 119.800 -0.007 0.000 2.451 3017 Q HA -0.284 4.056 4.340 -0.000 0.000 0.305 3017 Q C 1.144 177.139 176.000 -0.008 0.000 1.345 3017 Q CA 0.337 56.135 55.803 -0.007 0.000 0.854 3017 Q CB -1.873 26.861 28.738 -0.006 0.000 1.162 3017 Q HN 0.658 nan 8.270 nan 0.000 0.440 3018 G N -1.862 106.933 108.800 -0.009 0.000 2.184 3018 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 3018 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 3018 G C 0.331 175.219 174.900 -0.019 0.000 0.975 3018 G CA 0.297 45.390 45.100 -0.012 0.000 0.642 3018 G HN 1.205 nan 8.290 nan 0.000 0.536 3019 A N -0.359 122.448 122.820 -0.023 0.000 2.561 3019 A HA 0.523 4.843 4.320 -0.000 0.000 0.234 3019 A C 1.077 178.628 177.584 -0.056 0.000 1.055 3019 A CA 1.518 53.533 52.037 -0.036 0.000 0.756 3019 A CB 0.182 19.161 19.000 -0.035 0.000 0.986 3019 A HN 0.607 nan 8.150 nan 0.000 0.505 3020 Q N 0.631 120.388 119.800 -0.072 0.000 2.140 3020 Q HA 0.330 4.670 4.340 -0.000 0.000 0.227 3020 Q C -0.439 175.465 176.000 -0.159 0.000 0.798 3020 Q CA -0.024 55.722 55.803 -0.095 0.000 0.987 3020 Q CB 0.744 29.445 28.738 -0.061 0.000 1.161 3020 Q HN 0.735 nan 8.270 nan 0.000 0.480 3021 L N 0.397 121.526 121.223 -0.157 0.000 2.381 3021 L HA 0.855 5.195 4.340 -0.000 0.000 0.268 3021 L C -1.829 174.914 176.870 -0.210 0.000 0.997 3021 L CA -0.682 54.036 54.840 -0.202 0.000 0.818 3021 L CB 1.874 43.862 42.059 -0.118 0.000 1.310 3021 L HN -0.081 nan 8.230 nan 0.000 0.416 3022 A N 5.280 127.930 122.820 -0.284 0.000 2.422 3022 A HA 0.688 5.008 4.320 -0.000 0.000 0.302 3022 A C -1.180 176.362 177.584 -0.070 0.000 1.041 3022 A CA -0.498 51.432 52.037 -0.179 0.000 0.708 3022 A CB 1.203 20.058 19.000 -0.242 0.000 1.257 3022 A HN 0.645 nan 8.150 nan 0.000 0.414 3023 I N 2.698 123.264 120.570 -0.006 0.000 2.315 3023 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 3023 I C -0.239 175.917 176.117 0.065 0.000 1.006 3023 I CA -0.740 60.576 61.300 0.027 0.000 1.265 3023 I CB 1.736 39.743 38.000 0.012 0.000 1.387 3023 I HN 0.464 nan 8.210 nan 0.000 0.475 3024 V N 5.893 125.862 119.914 0.092 0.000 2.266 3024 V HA 0.513 4.633 4.120 -0.000 0.000 0.271 3024 V C -2.473 173.667 176.094 0.077 0.000 1.032 3024 V CA -1.829 60.538 62.300 0.111 0.000 0.806 3024 V CB 0.445 32.370 31.823 0.170 0.000 1.052 3024 V HN 0.479 nan 8.190 nan 0.000 0.449 3025 P HA 0.344 nan 4.420 nan 0.000 0.278 3025 P C 0.840 178.163 177.300 0.037 0.000 1.266 3025 P CA 0.097 63.217 63.100 0.034 0.000 0.807 3025 P CB 2.021 33.729 31.700 0.013 0.000 1.094 3026 G N -0.495 108.316 108.800 0.019 0.000 2.492 3026 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 3026 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 3026 G C 0.268 175.162 174.900 -0.010 0.000 1.147 3026 G CA 0.383 45.489 45.100 0.010 0.000 0.809 3026 G HN 0.499 nan 8.290 nan 0.000 0.533 3027 D N 0.586 120.977 120.400 -0.015 0.000 2.280 3027 D HA 0.247 4.887 4.640 -0.000 0.000 0.243 3027 D C -1.074 175.214 176.300 -0.021 0.000 1.129 3027 D CA -2.532 51.451 54.000 -0.029 0.000 0.848 3027 D CB 2.158 42.939 40.800 -0.033 0.000 1.107 3027 D HN 0.008 nan 8.370 nan 0.000 0.471 3028 P HA -0.128 nan 4.420 nan 0.000 0.222 3028 P C 0.490 177.787 177.300 -0.005 0.000 1.147 3028 P CA 0.919 64.020 63.100 0.002 0.000 0.790 3028 P CB 0.421 32.117 31.700 -0.007 0.000 0.780 3029 E N -0.623 119.561 120.200 -0.026 0.000 2.482 3029 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 3029 E C 1.736 178.294 176.600 -0.069 0.000 1.047 3029 E CA 0.234 56.611 56.400 -0.039 0.000 0.869 3029 E CB -0.073 29.605 29.700 -0.036 0.000 0.836 3029 E HN 0.079 nan 8.360 nan 0.000 0.520 3030 R N -0.207 120.254 120.500 -0.065 0.000 2.312 3030 R HA 0.059 4.399 4.340 -0.000 0.000 0.205 3030 R C 1.861 178.090 176.300 -0.118 0.000 0.904 3030 R CA 0.115 56.167 56.100 -0.081 0.000 1.052 3030 R CB 0.106 30.376 30.300 -0.050 0.000 1.014 3030 R HN -0.029 nan 8.270 nan 0.000 0.503 3031 V N 0.844 120.685 119.914 -0.120 0.000 2.237 3031 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 3031 V C 2.333 178.170 176.094 -0.429 0.000 1.046 3031 V CA 2.015 64.217 62.300 -0.164 0.000 1.007 3031 V CB -0.362 31.440 31.823 -0.036 0.000 0.638 3031 V HN 0.352 nan 8.190 nan 0.000 0.445 3032 E N 0.302 120.094 120.200 -0.679 0.000 2.110 3032 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 3032 E C 2.226 178.455 176.600 -0.618 0.000 0.988 3032 E CA 1.129 56.850 56.400 -1.132 0.000 0.804 3032 E CB -0.081 29.027 29.700 -0.986 0.000 0.745 3032 E HN 0.416 nan 8.360 nan 0.000 0.458 3033 K N 0.416 120.602 120.400 -0.357 0.000 2.097 3033 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 3033 K C 2.319 178.810 176.600 -0.182 0.000 1.049 3033 K CA 0.834 56.987 56.287 -0.222 0.000 0.933 3033 K CB -0.376 32.036 32.500 -0.146 0.000 0.717 3033 K HN 0.317 nan 8.250 nan 0.000 0.442 3034 I N 0.574 121.038 120.570 -0.178 0.000 2.406 3034 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 3034 I C 2.374 178.422 176.117 -0.114 0.000 1.122 3034 I CA 0.840 62.071 61.300 -0.115 0.000 1.431 3034 I CB -0.325 37.626 38.000 -0.081 0.000 1.087 3034 I HN -0.007 nan 8.210 nan 0.000 0.424 3035 A N 0.900 123.613 122.820 -0.178 0.000 1.930 3035 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 3035 A C 2.467 179.994 177.584 -0.094 0.000 1.175 3035 A CA 1.522 53.494 52.037 -0.109 0.000 0.627 3035 A CB -0.697 18.235 19.000 -0.115 0.000 0.815 3035 A HN 0.398 nan 8.150 nan 0.000 0.443 3036 A N -0.580 122.134 122.820 -0.176 0.000 2.178 3036 A HA 0.104 4.424 4.320 -0.000 0.000 0.218 3036 A C 1.850 179.398 177.584 -0.060 0.000 1.157 3036 A CA 1.013 52.984 52.037 -0.110 0.000 0.689 3036 A CB -0.511 18.401 19.000 -0.146 0.000 0.787 3036 A HN 0.481 nan 8.150 nan 0.000 0.465 3037 L N -1.408 119.779 121.223 -0.059 0.000 2.558 3037 L HA 0.145 4.485 4.340 -0.000 0.000 0.225 3037 L C 0.940 177.798 176.870 -0.020 0.000 1.128 3037 L CA 0.075 54.893 54.840 -0.037 0.000 0.868 3037 L CB -0.226 41.810 42.059 -0.038 0.000 1.006 3037 L HN 0.436 nan 8.230 nan 0.000 0.454 3038 M N -1.723 117.870 119.600 -0.012 0.000 2.861 3038 M HA 0.323 4.803 4.480 -0.000 0.000 0.294 3038 M C -0.710 175.599 176.300 0.015 0.000 1.185 3038 M CA -0.935 54.366 55.300 0.002 0.000 0.809 3038 M CB 1.169 33.773 32.600 0.007 0.000 1.722 3038 M HN -0.198 nan 8.290 nan 0.000 0.496 3039 D N 1.068 121.479 120.400 0.019 0.000 2.339 3039 D HA 0.146 4.786 4.640 -0.000 0.000 0.245 3039 D C -0.382 175.943 176.300 0.042 0.000 1.115 3039 D CA 0.027 54.042 54.000 0.025 0.000 0.917 3039 D CB 0.581 41.391 40.800 0.017 0.000 1.192 3039 D HN 0.445 nan 8.370 nan 0.000 0.428 3040 K N -0.270 120.157 120.400 0.045 0.000 3.311 3040 K HA -0.142 4.178 4.320 -0.000 0.000 0.270 3040 K C -2.274 174.384 176.600 0.096 0.000 0.927 3040 K CA 0.090 56.411 56.287 0.057 0.000 0.706 3040 K CB -1.282 31.241 32.500 0.038 0.000 1.418 3040 K HN 0.382 nan 8.250 nan 0.000 0.459 3041 P HA 0.115 nan 4.420 nan 0.000 0.271 3041 P C -0.361 177.132 177.300 0.322 0.000 1.220 3041 P CA -0.026 63.242 63.100 0.280 0.000 0.768 3041 P CB 1.244 33.106 31.700 0.270 0.000 0.848 3042 V N 3.821 123.885 119.914 0.250 0.000 2.668 3042 V HA 0.259 4.379 4.120 -0.000 0.000 0.304 3042 V C 0.351 176.073 176.094 -0.620 0.000 1.071 3042 V CA -0.903 61.318 62.300 -0.131 0.000 0.894 3042 V CB 2.059 33.824 31.823 -0.097 0.000 1.008 3042 V HN 0.506 nan 8.190 nan 0.000 0.425 3043 K N 3.502 123.035 120.400 -1.446 0.000 2.368 3043 K HA 0.404 4.724 4.320 -0.000 0.000 0.282 3043 K C 0.197 176.337 176.600 -0.768 0.000 1.035 3043 K CA -0.197 54.968 56.287 -1.870 0.000 0.973 3043 K CB 0.791 32.300 32.500 -1.652 0.000 0.957 3043 K HN 0.659 nan 8.250 nan 0.000 0.474 3044 L N 2.542 123.444 121.223 -0.535 0.000 2.349 3044 L HA 0.335 4.675 4.340 -0.000 0.000 0.200 3044 L C 0.550 177.315 176.870 -0.175 0.000 1.064 3044 L CA 0.154 54.846 54.840 -0.246 0.000 0.821 3044 L CB 0.293 42.282 42.059 -0.117 0.000 1.027 3044 L HN 0.772 nan 8.230 nan 0.000 0.476 3045 A N -1.141 121.587 122.820 -0.153 0.000 2.544 3045 A HA 0.616 4.936 4.320 -0.000 0.000 0.291 3045 A C -1.256 176.258 177.584 -0.117 0.000 1.055 3045 A CA -0.281 51.680 52.037 -0.127 0.000 0.651 3045 A CB 1.528 20.520 19.000 -0.013 0.000 1.296 3045 A HN -0.160 nan 8.150 nan 0.000 0.431 3046 S N 0.338 115.865 115.700 -0.289 0.000 2.680 3046 S HA 0.620 5.090 4.470 -0.000 0.000 0.262 3046 S C -1.883 172.464 174.600 -0.423 0.000 1.138 3046 S CA -0.450 57.630 58.200 -0.199 0.000 1.072 3046 S CB 0.291 63.425 63.200 -0.111 0.000 1.097 3046 S HN 0.727 nan 8.310 nan 0.000 0.468 3047 H N 3.472 122.609 119.070 0.112 0.000 2.782 3047 H HA 0.542 5.098 4.556 -0.000 0.000 0.347 3047 H C 0.608 176.014 175.328 0.130 0.000 1.038 3047 H CA -0.394 55.717 56.048 0.105 0.000 1.255 3047 H CB 1.575 31.400 29.762 0.105 0.000 1.623 3047 H HN 0.780 nan 8.280 nan 0.000 0.525 3048 R N 0.826 121.414 120.500 0.148 0.000 3.835 3048 R HA -0.290 4.050 4.340 -0.000 0.000 0.455 3048 R C 0.373 176.588 176.300 -0.143 0.000 0.241 3048 R CA 2.023 58.128 56.100 0.009 0.000 1.439 3048 R CB -0.718 29.609 30.300 0.045 0.000 0.987 3048 R HN 0.616 nan 8.270 nan 0.000 0.570 3049 E N 0.584 120.515 120.200 -0.447 0.000 2.476 3049 E HA 0.151 4.501 4.350 -0.000 0.000 0.191 3049 E C -0.442 175.840 176.600 -0.530 0.000 1.064 3049 E CA 0.326 56.428 56.400 -0.497 0.000 0.866 3049 E CB 0.106 29.465 29.700 -0.568 0.000 0.952 3049 E HN 0.198 nan 8.360 nan 0.000 0.492 3050 F N 0.855 120.844 119.950 0.065 0.000 2.334 3050 F HA 0.349 4.876 4.527 -0.000 0.000 0.367 3050 F C 0.221 176.067 175.800 0.077 0.000 1.115 3050 F CA -0.796 57.251 58.000 0.078 0.000 1.116 3050 F CB 1.342 40.404 39.000 0.103 0.000 1.230 3050 F HN -0.313 nan 8.300 nan 0.000 0.484 3051 T N 2.204 116.888 114.554 0.217 0.000 2.791 3051 T HA 0.438 4.788 4.350 -0.000 0.000 0.288 3051 T C -0.396 174.458 174.700 0.257 0.000 0.999 3051 T CA -0.809 61.409 62.100 0.196 0.000 0.952 3051 T CB 1.048 70.018 68.868 0.171 0.000 0.938 3051 T HN 0.548 nan 8.240 nan 0.000 0.444 3052 S N 2.482 118.322 115.700 0.234 0.000 2.482 3052 S HA 0.803 5.273 4.470 -0.000 0.000 0.303 3052 S C -1.439 173.295 174.600 0.223 0.000 1.091 3052 S CA -0.947 57.393 58.200 0.233 0.000 1.057 3052 S CB 1.310 64.596 63.200 0.144 0.000 1.031 3052 S HN 0.651 nan 8.310 nan 0.000 0.485 3053 W N 0.996 122.309 121.300 0.021 0.000 2.962 3053 W HA 0.657 5.317 4.660 -0.000 0.000 0.341 3053 W C 0.086 176.608 176.519 0.005 0.000 1.155 3053 W CA -0.804 56.547 57.345 0.009 0.000 1.165 3053 W CB 1.945 31.408 29.460 0.006 0.000 1.435 3053 W HN 0.751 nan 8.180 nan 0.000 0.546 3054 R N 1.599 122.214 120.500 0.192 0.000 2.637 3054 R HA 0.893 5.233 4.340 -0.000 0.000 0.291 3054 R C -0.807 175.582 176.300 0.148 0.000 0.963 3054 R CA -0.405 55.766 56.100 0.118 0.000 0.901 3054 R CB 1.565 31.888 30.300 0.038 0.000 1.160 3054 R HN 0.626 nan 8.270 nan 0.000 0.457 3055 A N 2.613 125.495 122.820 0.103 0.000 2.552 3055 A HA 0.536 4.856 4.320 -0.000 0.000 0.288 3055 A C -1.518 176.094 177.584 0.046 0.000 1.193 3055 A CA -0.710 51.380 52.037 0.088 0.000 0.713 3055 A CB 1.840 20.892 19.000 0.087 0.000 1.305 3055 A HN 0.720 nan 8.150 nan 0.000 0.424 3056 E N -0.612 119.609 120.200 0.035 0.000 2.248 3056 E HA 0.569 4.919 4.350 -0.000 0.000 0.267 3056 E C -2.115 174.491 176.600 0.010 0.000 0.877 3056 E CA -0.658 55.753 56.400 0.018 0.000 0.759 3056 E CB 2.251 31.961 29.700 0.016 0.000 1.182 3056 E HN 0.384 nan 8.360 nan 0.000 0.418 3057 L N 3.807 125.031 121.223 0.002 0.000 2.404 3057 L HA 0.292 4.632 4.340 -0.000 0.000 0.272 3057 L C -1.259 175.608 176.870 -0.005 0.000 0.980 3057 L CA -0.129 54.709 54.840 -0.003 0.000 0.836 3057 L CB 1.266 43.320 42.059 -0.008 0.000 1.238 3057 L HN 0.529 nan 8.230 nan 0.000 0.408 3058 D N 4.461 124.858 120.400 -0.005 0.000 2.697 3058 D HA -0.190 4.450 4.640 -0.000 0.000 0.238 3058 D C 1.191 177.489 176.300 -0.004 0.000 1.152 3058 D CA 1.544 55.541 54.000 -0.005 0.000 0.666 3058 D CB -0.953 39.842 40.800 -0.008 0.000 1.037 3058 D HN 1.156 nan 8.370 nan 0.000 0.423 3059 G N -0.587 108.212 108.800 -0.002 0.000 2.189 3059 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 3059 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 3059 G C 0.266 175.165 174.900 -0.003 0.000 0.975 3059 G CA 0.928 46.028 45.100 -0.001 0.000 0.644 3059 G HN 0.516 nan 8.290 nan 0.000 0.537 3060 K N 0.379 120.777 120.400 -0.004 0.000 2.221 3060 K HA 0.703 5.023 4.320 -0.000 0.000 0.258 3060 K C 0.390 176.987 176.600 -0.006 0.000 0.944 3060 K CA -0.182 56.101 56.287 -0.007 0.000 0.823 3060 K CB 2.007 34.500 32.500 -0.012 0.000 1.113 3060 K HN 0.449 nan 8.250 nan 0.000 0.431 3061 A N 2.229 125.045 122.820 -0.007 0.000 2.488 3061 A HA 0.354 4.674 4.320 -0.000 0.000 0.249 3061 A C 0.079 177.656 177.584 -0.011 0.000 1.083 3061 A CA -0.339 51.696 52.037 -0.004 0.000 0.768 3061 A CB -0.072 18.925 19.000 -0.005 0.000 1.017 3061 A HN 0.544 nan 8.150 nan 0.000 0.496 3062 V N 1.083 120.996 119.914 -0.002 0.000 2.962 3062 V HA 0.771 4.891 4.120 -0.000 0.000 0.313 3062 V C -0.632 175.467 176.094 0.008 0.000 1.099 3062 V CA -1.086 61.206 62.300 -0.012 0.000 0.971 3062 V CB 1.764 33.580 31.823 -0.011 0.000 1.028 3062 V HN 0.654 nan 8.190 nan 0.000 0.430 3063 I N 2.785 123.352 120.570 -0.006 0.000 2.562 3063 I HA 0.668 4.838 4.170 -0.000 0.000 0.301 3063 I C -0.441 175.702 176.117 0.043 0.000 1.003 3063 I CA -0.794 60.523 61.300 0.028 0.000 1.127 3063 I CB 2.066 40.069 38.000 0.005 0.000 1.304 3063 I HN 0.560 nan 8.210 nan 0.000 0.446 3064 V N 4.406 124.379 119.914 0.097 0.000 2.483 3064 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 3064 V C -0.653 175.526 176.094 0.143 0.000 1.027 3064 V CA -0.476 61.881 62.300 0.096 0.000 0.855 3064 V CB 2.119 33.988 31.823 0.076 0.000 0.995 3064 V HN 0.907 nan 8.190 nan 0.000 0.424 3065 C N 5.013 124.393 119.300 0.134 0.000 2.608 3065 C HA 0.723 5.183 4.460 -0.000 0.000 0.325 3065 C C 0.535 175.629 174.990 0.172 0.000 1.147 3065 C CA -0.339 58.783 59.018 0.173 0.000 1.359 3065 C CB 1.244 29.087 27.740 0.172 0.000 1.912 3065 C HN 1.046 nan 8.230 nan 0.000 0.466 3066 S N 3.292 119.100 115.700 0.180 0.000 2.593 3066 S HA 0.400 4.870 4.470 -0.000 0.000 0.269 3066 S C 0.896 175.630 174.600 0.224 0.000 1.334 3066 S CA 0.425 58.710 58.200 0.142 0.000 1.015 3066 S CB 1.264 64.511 63.200 0.078 0.000 0.912 3066 S HN 1.073 nan 8.310 nan 0.000 0.541 3067 T N -2.050 112.596 114.554 0.153 0.000 2.971 3067 T HA 0.548 4.898 4.350 -0.000 0.000 0.252 3067 T C 1.143 175.888 174.700 0.076 0.000 1.022 3067 T CA 0.329 62.553 62.100 0.205 0.000 0.980 3067 T CB -0.732 68.214 68.868 0.131 0.000 1.044 3067 T HN 1.955 nan 8.240 nan 0.000 0.501 3068 G N 1.505 110.279 108.800 -0.042 0.000 2.760 3068 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.246 3068 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.246 3068 G C -0.699 174.170 174.900 -0.051 0.000 1.359 3068 G CA -0.546 44.481 45.100 -0.121 0.000 0.861 3068 G HN 0.621 nan 8.290 nan 0.000 0.541 3069 I N 1.969 122.503 120.570 -0.059 0.000 2.395 3069 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 3069 I C 1.077 177.184 176.117 -0.015 0.000 1.023 3069 I CA 0.877 62.158 61.300 -0.031 0.000 1.350 3069 I CB 0.866 38.841 38.000 -0.042 0.000 1.409 3069 I HN 2.065 nan 8.210 nan 0.000 0.507 3070 G N 3.776 112.575 108.800 -0.001 0.000 2.663 3070 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.686 3070 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.686 3070 G C 0.515 175.420 174.900 0.007 0.000 1.246 3070 G CA -0.454 44.648 45.100 0.003 0.000 0.795 3070 G HN 0.945 nan 8.290 nan 0.000 0.627 3071 G N 0.478 109.279 108.800 0.002 0.000 2.418 3071 G HA2 0.092 4.052 3.960 -0.000 0.000 0.217 3071 G HA3 0.092 4.052 3.960 -0.000 0.000 0.217 3071 G C 0.126 175.032 174.900 0.010 0.000 1.158 3071 G CA 2.059 47.159 45.100 0.000 0.000 0.771 3071 G HN 0.684 nan 8.290 nan 0.000 0.545 3072 P HA -0.151 nan 4.420 nan 0.000 0.212 3072 P C 2.512 179.842 177.300 0.050 0.000 1.178 3072 P CA 2.571 65.679 63.100 0.013 0.000 0.915 3072 P CB -0.290 31.413 31.700 0.004 0.000 0.788 3073 S N -1.838 113.904 115.700 0.070 0.000 2.382 3073 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 3073 S C 1.973 176.700 174.600 0.212 0.000 1.027 3073 S CA 1.988 60.290 58.200 0.170 0.000 0.991 3073 S CB -2.045 61.203 63.200 0.079 0.000 0.823 3073 S HN 0.110 nan 8.310 nan 0.000 0.469 3074 T N 3.002 117.621 114.554 0.109 0.000 2.746 3074 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 3074 T C 2.346 177.052 174.700 0.009 0.000 1.039 3074 T CA 1.818 63.961 62.100 0.071 0.000 1.142 3074 T CB -0.740 68.137 68.868 0.015 0.000 0.866 3074 T HN 0.806 nan 8.240 nan 0.000 0.444 3075 S N 1.294 117.000 115.700 0.009 0.000 2.399 3075 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 3075 S C 2.056 176.652 174.600 -0.006 0.000 1.022 3075 S CA 0.832 59.034 58.200 0.003 0.000 0.983 3075 S CB -0.748 62.549 63.200 0.163 0.000 0.803 3075 S HN 0.504 nan 8.310 nan 0.000 0.480 3076 I N 2.200 122.754 120.570 -0.027 0.000 2.163 3076 I HA -0.102 4.068 4.170 -0.000 0.000 0.240 3076 I C 3.122 179.112 176.117 -0.212 0.000 1.081 3076 I CA 1.099 62.312 61.300 -0.145 0.000 1.353 3076 I CB -0.736 37.067 38.000 -0.327 0.000 1.054 3076 I HN 0.416 nan 8.210 nan 0.000 0.407 3077 A N 0.554 123.249 122.820 -0.209 0.000 1.883 3077 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 3077 A C 2.421 179.984 177.584 -0.035 0.000 1.186 3077 A CA 1.941 53.878 52.037 -0.167 0.000 0.624 3077 A CB -1.028 18.009 19.000 0.062 0.000 0.822 3077 A HN 0.245 nan 8.150 nan 0.000 0.444 3078 V N 0.183 120.044 119.914 -0.088 0.000 2.295 3078 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 3078 V C 2.624 178.634 176.094 -0.140 0.000 1.049 3078 V CA 2.471 64.619 62.300 -0.253 0.000 1.024 3078 V CB -0.836 30.648 31.823 -0.566 0.000 0.648 3078 V HN 0.754 nan 8.190 nan 0.000 0.447 3079 E N 0.985 121.126 120.200 -0.097 0.000 2.038 3079 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 3079 E C 2.089 178.712 176.600 0.039 0.000 1.000 3079 E CA 2.077 58.471 56.400 -0.011 0.000 0.803 3079 E CB -0.342 29.384 29.700 0.044 0.000 0.750 3079 E HN 0.677 nan 8.360 nan 0.000 0.448 3080 E N -0.242 119.973 120.200 0.024 0.000 2.150 3080 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 3080 E C 2.237 178.878 176.600 0.069 0.000 0.985 3080 E CA 0.834 57.258 56.400 0.040 0.000 0.814 3080 E CB -0.092 29.610 29.700 0.005 0.000 0.752 3080 E HN 0.308 nan 8.360 nan 0.000 0.466 3081 L N 0.445 121.737 121.223 0.114 0.000 2.056 3081 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 3081 L C 2.558 179.543 176.870 0.192 0.000 1.078 3081 L CA 0.873 55.814 54.840 0.168 0.000 0.749 3081 L CB -0.396 41.848 42.059 0.309 0.000 0.901 3081 L HN 0.153 nan 8.230 nan 0.000 0.433 3082 A N -0.517 122.467 122.820 0.273 0.000 1.902 3082 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 3082 A C 2.177 179.831 177.584 0.116 0.000 1.181 3082 A CA 1.488 53.666 52.037 0.234 0.000 0.623 3082 A CB -0.478 18.637 19.000 0.192 0.000 0.818 3082 A HN 0.459 nan 8.150 nan 0.000 0.443 3083 Q N -0.674 119.180 119.800 0.090 0.000 2.234 3083 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 3083 Q C 1.722 177.752 176.000 0.050 0.000 0.980 3083 Q CA 1.185 57.025 55.803 0.062 0.000 0.869 3083 Q CB -0.262 28.510 28.738 0.056 0.000 0.912 3083 Q HN 0.690 nan 8.270 nan 0.000 0.436 3084 L N -1.683 119.571 121.223 0.052 0.000 2.492 3084 L HA 0.095 4.435 4.340 -0.000 0.000 0.223 3084 L C 1.313 178.196 176.870 0.021 0.000 1.132 3084 L CA 0.636 55.496 54.840 0.033 0.000 0.850 3084 L CB 0.258 42.335 42.059 0.030 0.000 0.966 3084 L HN 0.432 nan 8.230 nan 0.000 0.454 3085 G N -0.622 108.195 108.800 0.028 0.000 2.296 3085 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.188 3085 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.188 3085 G C 0.272 175.162 174.900 -0.017 0.000 1.000 3085 G CA -0.683 44.423 45.100 0.010 0.000 0.672 3085 G HN 0.021 nan 8.290 nan 0.000 0.483 3086 I N 1.558 122.102 120.570 -0.044 0.000 2.683 3086 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 3086 I C 1.343 177.383 176.117 -0.129 0.000 1.175 3086 I CA 0.544 61.727 61.300 -0.196 0.000 1.429 3086 I CB 0.800 38.551 38.000 -0.414 0.000 1.371 3086 I HN 0.147 nan 8.210 nan 0.000 0.569 3087 R N 3.009 123.410 120.500 -0.165 0.000 2.469 3087 R HA 0.183 4.523 4.340 -0.000 0.000 0.250 3087 R C -0.170 176.130 176.300 -0.000 0.000 0.909 3087 R CA 0.213 56.315 56.100 0.003 0.000 1.050 3087 R CB 0.546 30.854 30.300 0.012 0.000 1.256 3087 R HN 0.532 nan 8.270 nan 0.000 0.550 3088 T N 1.564 115.982 114.554 -0.227 0.000 2.840 3088 T HA 0.570 4.919 4.350 -0.000 0.000 0.287 3088 T C -1.015 173.476 174.700 -0.348 0.000 0.991 3088 T CA -0.285 61.739 62.100 -0.127 0.000 0.964 3088 T CB 1.068 69.885 68.868 -0.085 0.000 0.954 3088 T HN -0.175 nan 8.240 nan 0.000 0.438 3089 F N 2.710 122.655 119.950 -0.009 0.000 2.493 3089 F HA 0.599 5.126 4.527 -0.000 0.000 0.329 3089 F C -0.210 175.584 175.800 -0.009 0.000 1.126 3089 F CA -1.179 56.816 58.000 -0.009 0.000 0.937 3089 F CB 1.349 40.340 39.000 -0.016 0.000 1.146 3089 F HN 0.230 nan 8.300 nan 0.000 0.442 3090 L N 4.165 125.464 121.223 0.128 0.000 2.342 3090 L HA 0.518 4.858 4.340 -0.000 0.000 0.276 3090 L C -0.164 176.751 176.870 0.075 0.000 0.997 3090 L CA -0.677 54.208 54.840 0.075 0.000 0.838 3090 L CB 1.833 43.907 42.059 0.025 0.000 1.224 3090 L HN 0.598 nan 8.230 nan 0.000 0.416 3091 R N 4.198 124.738 120.500 0.068 0.000 2.297 3091 R HA 0.517 4.857 4.340 -0.000 0.000 0.308 3091 R C -1.017 175.302 176.300 0.032 0.000 1.029 3091 R CA -0.472 55.660 56.100 0.053 0.000 0.929 3091 R CB 1.304 31.630 30.300 0.044 0.000 1.046 3091 R HN 0.489 nan 8.270 nan 0.000 0.461 3092 I N 4.024 124.611 120.570 0.028 0.000 2.465 3092 I HA 0.623 4.793 4.170 -0.000 0.000 0.291 3092 I C -0.736 175.391 176.117 0.017 0.000 1.014 3092 I CA -0.106 61.205 61.300 0.018 0.000 1.093 3092 I CB 1.362 39.369 38.000 0.011 0.000 1.267 3092 I HN 0.891 nan 8.210 nan 0.000 0.431 3093 G N 4.622 113.431 108.800 0.015 0.000 2.827 3093 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 3093 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 3093 G C -1.105 173.804 174.900 0.015 0.000 1.362 3093 G CA -0.336 44.773 45.100 0.015 0.000 0.809 3093 G HN 0.651 nan 8.290 nan 0.000 0.522 3094 T N -2.701 111.864 114.554 0.018 0.000 2.888 3094 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 3094 T C -0.340 174.377 174.700 0.028 0.000 1.017 3094 T CA -0.441 61.671 62.100 0.020 0.000 1.022 3094 T CB 2.080 70.959 68.868 0.019 0.000 1.013 3094 T HN 1.024 nan 8.240 nan 0.000 0.465 3095 T N -0.048 114.521 114.554 0.026 0.000 2.769 3095 T HA 0.677 5.027 4.350 -0.000 0.000 0.306 3095 T C -0.974 173.737 174.700 0.020 0.000 1.400 3095 T CA -0.365 61.750 62.100 0.026 0.000 1.007 3095 T CB 1.354 70.233 68.868 0.018 0.000 1.392 3095 T HN 1.216 nan 8.240 nan 0.000 0.500 3096 G N 1.254 110.065 108.800 0.018 0.000 2.502 3096 G HA2 0.681 4.641 3.960 -0.000 0.000 0.311 3096 G HA3 0.681 4.641 3.960 -0.000 0.000 0.311 3096 G C -0.021 174.884 174.900 0.009 0.000 1.270 3096 G CA -0.058 45.049 45.100 0.012 0.000 0.948 3096 G HN 0.966 nan 8.290 nan 0.000 0.487 3097 A N 2.032 124.840 122.820 -0.020 0.000 2.346 3097 A HA 0.580 4.900 4.320 -0.000 0.000 0.252 3097 A C 1.118 178.677 177.584 -0.041 0.000 1.089 3097 A CA -0.099 51.902 52.037 -0.060 0.000 0.797 3097 A CB 0.245 19.181 19.000 -0.106 0.000 1.047 3097 A HN 1.394 nan 8.150 nan 0.000 0.494 3098 I N -3.168 117.360 120.570 -0.071 0.000 4.338 3098 I HA 0.261 4.431 4.170 -0.000 0.000 0.329 3098 I C -0.300 175.801 176.117 -0.026 0.000 1.378 3098 I CA -0.322 60.960 61.300 -0.031 0.000 1.170 3098 I CB 0.266 38.228 38.000 -0.062 0.000 1.206 3098 I HN 0.291 nan 8.210 nan 0.000 0.432 3099 Q N 2.106 121.864 119.800 -0.070 0.000 2.271 3099 Q HA 0.393 4.733 4.340 -0.000 0.000 0.258 3099 Q C -1.926 174.053 176.000 -0.035 0.000 0.936 3099 Q CA -1.955 53.832 55.803 -0.027 0.000 0.909 3099 Q CB 1.920 30.612 28.738 -0.078 0.000 1.253 3099 Q HN -0.005 nan 8.270 nan 0.000 0.440 3100 P HA -0.185 nan 4.420 nan 0.000 0.216 3100 P C 0.908 178.244 177.300 0.060 0.000 1.150 3100 P CA 1.476 64.613 63.100 0.061 0.000 0.837 3100 P CB 0.137 31.885 31.700 0.080 0.000 0.786 3101 H N -1.584 117.459 119.070 -0.045 0.000 2.555 3101 H HA 0.105 4.661 4.556 -0.000 0.000 0.269 3101 H C 0.554 175.847 175.328 -0.059 0.000 0.988 3101 H CA 0.157 56.183 56.048 -0.037 0.000 1.178 3101 H CB -0.941 28.803 29.762 -0.030 0.000 1.373 3101 H HN 0.156 nan 8.280 nan 0.000 0.588 3102 I N 3.522 123.758 120.570 -0.556 0.000 2.322 3102 I HA 0.027 4.197 4.170 -0.000 0.000 0.292 3102 I C -0.123 175.909 176.117 -0.143 0.000 1.060 3102 I CA -0.287 60.742 61.300 -0.452 0.000 1.309 3102 I CB 0.382 38.046 38.000 -0.560 0.000 1.415 3102 I HN 0.110 nan 8.210 nan 0.000 0.492 3103 N N 5.328 124.013 118.700 -0.026 0.000 2.463 3103 N HA 0.293 5.032 4.740 -0.000 0.000 0.270 3103 N C -0.301 175.215 175.510 0.010 0.000 1.205 3103 N CA -0.569 52.483 53.050 0.003 0.000 0.974 3103 N CB 1.619 40.123 38.487 0.029 0.000 1.197 3103 N HN 0.150 nan 8.380 nan 0.000 0.504 3104 V N 0.475 120.392 119.914 0.004 0.000 2.673 3104 V HA 0.237 4.357 4.120 -0.000 0.000 0.303 3104 V C 1.528 177.623 176.094 0.002 0.000 1.046 3104 V CA 1.186 63.487 62.300 0.001 0.000 1.126 3104 V CB 0.221 32.042 31.823 -0.003 0.000 0.934 3104 V HN 1.058 nan 8.190 nan 0.000 0.487 3105 G N 3.390 112.189 108.800 -0.002 0.000 2.213 3105 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 3105 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 3105 G C -0.036 174.885 174.900 0.036 0.000 0.991 3105 G CA 0.065 45.157 45.100 -0.012 0.000 0.629 3105 G HN 0.678 nan 8.290 nan 0.000 0.517 3106 D N 0.093 120.526 120.400 0.054 0.000 2.357 3106 D HA 0.504 5.144 4.640 -0.000 0.000 0.242 3106 D C 0.543 176.890 176.300 0.080 0.000 1.153 3106 D CA 0.071 54.120 54.000 0.083 0.000 0.918 3106 D CB 1.637 42.531 40.800 0.158 0.000 1.181 3106 D HN 0.218 nan 8.370 nan 0.000 0.435 3107 V N 2.011 121.962 119.914 0.062 0.000 2.459 3107 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 3107 V C -0.025 176.102 176.094 0.055 0.000 1.029 3107 V CA -0.743 61.586 62.300 0.049 0.000 0.874 3107 V CB 1.299 33.136 31.823 0.024 0.000 0.985 3107 V HN 0.270 nan 8.190 nan 0.000 0.438 3108 L N 5.181 126.437 121.223 0.055 0.000 2.313 3108 L HA 0.647 4.987 4.340 -0.000 0.000 0.283 3108 L C -0.746 176.143 176.870 0.031 0.000 1.013 3108 L CA -0.766 54.110 54.840 0.060 0.000 0.816 3108 L CB 1.938 44.023 42.059 0.044 0.000 1.236 3108 L HN 0.328 nan 8.230 nan 0.000 0.419 3109 V N 1.859 121.790 119.914 0.028 0.000 2.384 3109 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 3109 V C 0.257 176.359 176.094 0.014 0.000 1.020 3109 V CA -0.405 61.902 62.300 0.011 0.000 0.850 3109 V CB 1.846 33.668 31.823 -0.002 0.000 0.987 3109 V HN 0.740 nan 8.190 nan 0.000 0.436 3110 T N 3.484 118.042 114.554 0.007 0.000 2.749 3110 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 3110 T C 1.349 176.055 174.700 0.010 0.000 0.936 3110 T CA 0.279 62.381 62.100 0.004 0.000 1.060 3110 T CB 1.147 70.013 68.868 -0.005 0.000 0.904 3110 T HN 0.966 nan 8.240 nan 0.000 0.500 3111 T N 0.634 115.197 114.554 0.015 0.000 2.937 3111 T HA 0.490 4.840 4.350 -0.000 0.000 0.260 3111 T C 0.703 175.416 174.700 0.022 0.000 1.051 3111 T CA 0.279 62.396 62.100 0.028 0.000 1.141 3111 T CB 0.180 69.069 68.868 0.036 0.000 0.879 3111 T HN 0.765 nan 8.240 nan 0.000 0.459 3112 A N -0.040 122.782 122.820 0.004 0.000 2.586 3112 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 3112 A C -1.096 176.472 177.584 -0.027 0.000 1.062 3112 A CA -0.853 51.182 52.037 -0.003 0.000 0.666 3112 A CB 1.212 20.209 19.000 -0.005 0.000 1.281 3112 A HN 0.225 nan 8.150 nan 0.000 0.421 3113 S N -0.429 115.252 115.700 -0.032 0.000 2.542 3113 S HA 0.608 5.078 4.470 -0.000 0.000 0.293 3113 S C -0.505 174.041 174.600 -0.090 0.000 1.089 3113 S CA -0.568 57.591 58.200 -0.067 0.000 0.961 3113 S CB 1.748 64.919 63.200 -0.049 0.000 1.062 3113 S HN 0.900 nan 8.310 nan 0.000 0.483 3114 V N 3.111 122.918 119.914 -0.179 0.000 2.470 3114 V HA 0.187 4.307 4.120 -0.000 0.000 0.276 3114 V C 0.566 176.572 176.094 -0.147 0.000 1.040 3114 V CA -0.059 62.095 62.300 -0.244 0.000 1.008 3114 V CB 0.061 31.524 31.823 -0.599 0.000 0.990 3114 V HN 0.690 nan 8.190 nan 0.000 0.477 3115 R N 5.606 126.073 120.500 -0.054 0.000 2.612 3115 R HA 0.291 4.631 4.340 -0.000 0.000 0.273 3115 R C 0.066 176.399 176.300 0.056 0.000 1.376 3115 R CA -0.085 56.022 56.100 0.013 0.000 1.171 3115 R CB 0.020 30.352 30.300 0.053 0.000 1.151 3115 R HN 0.662 nan 8.270 nan 0.000 0.560 3116 L N 2.253 123.514 121.223 0.064 0.000 2.848 3116 L HA 0.142 4.482 4.340 -0.000 0.000 0.240 3116 L C 0.227 177.182 176.870 0.142 0.000 1.232 3116 L CA -0.273 54.671 54.840 0.174 0.000 1.031 3116 L CB -0.605 41.599 42.059 0.241 0.000 1.338 3116 L HN 0.528 nan 8.230 nan 0.000 0.509 3117 D N -1.326 119.130 120.400 0.094 0.000 2.621 3117 D HA 0.339 4.979 4.640 -0.000 0.000 0.255 3117 D C 0.737 177.078 176.300 0.068 0.000 1.122 3117 D CA -0.331 53.708 54.000 0.064 0.000 1.096 3117 D CB 1.820 42.640 40.800 0.033 0.000 1.282 3117 D HN -0.078 nan 8.370 nan 0.000 0.619 3118 G N -1.307 107.510 108.800 0.029 0.000 2.747 3118 G HA2 0.259 4.219 3.960 -0.000 0.000 0.202 3118 G HA3 0.259 4.219 3.960 -0.000 0.000 0.202 3118 G C 1.282 176.132 174.900 -0.084 0.000 1.090 3118 G CA 0.601 45.713 45.100 0.020 0.000 0.779 3118 G HN 0.618 nan 8.290 nan 0.000 0.535 3119 A N 1.894 124.622 122.820 -0.153 0.000 1.933 3119 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 3119 A C 2.695 180.313 177.584 0.057 0.000 1.175 3119 A CA 2.569 54.465 52.037 -0.235 0.000 0.628 3119 A CB -0.788 18.164 19.000 -0.079 0.000 0.814 3119 A HN 0.805 nan 8.150 nan 0.000 0.444 3120 S N 0.226 115.997 115.700 0.118 0.000 2.402 3120 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 3120 S C 1.716 176.451 174.600 0.225 0.000 1.030 3120 S CA 1.612 59.929 58.200 0.196 0.000 1.003 3120 S CB -0.791 62.477 63.200 0.113 0.000 0.813 3120 S HN 0.452 nan 8.310 nan 0.000 0.477 3121 L N 0.669 122.002 121.223 0.184 0.000 2.456 3121 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 3121 L C 2.225 179.206 176.870 0.185 0.000 1.148 3121 L CA 1.027 55.976 54.840 0.182 0.000 0.825 3121 L CB -0.648 41.523 42.059 0.186 0.000 0.937 3121 L HN 0.504 nan 8.230 nan 0.000 0.450 3122 H N -1.901 117.118 119.070 -0.084 0.000 2.539 3122 H HA 0.044 4.600 4.556 -0.000 0.000 0.267 3122 H C 1.130 176.079 175.328 -0.632 0.000 0.982 3122 H CA 0.369 56.217 56.048 -0.335 0.000 1.146 3122 H CB 0.438 29.945 29.762 -0.425 0.000 1.382 3122 H HN 0.344 nan 8.280 nan 0.000 0.577 3123 F N -0.402 119.572 119.950 0.039 0.000 2.747 3123 F HA 0.437 4.964 4.527 -0.000 0.000 0.305 3123 F C 0.763 176.479 175.800 -0.140 0.000 1.065 3123 F CA -0.040 57.924 58.000 -0.061 0.000 1.230 3123 F CB 1.137 40.082 39.000 -0.092 0.000 1.027 3123 F HN -0.027 nan 8.300 nan 0.000 0.607 3124 A N 0.395 123.238 122.820 0.038 0.000 2.594 3124 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 3124 A C -2.821 174.792 177.584 0.048 0.000 1.061 3124 A CA -1.332 50.670 52.037 -0.059 0.000 0.689 3124 A CB 0.591 19.386 19.000 -0.341 0.000 1.280 3124 A HN -0.174 nan 8.150 nan 0.000 0.406 3125 P HA 0.123 nan 4.420 nan 0.000 0.271 3125 P C 0.827 178.210 177.300 0.139 0.000 1.233 3125 P CA -0.205 62.952 63.100 0.094 0.000 0.789 3125 P CB 0.466 32.217 31.700 0.085 0.000 0.951 3126 M N 1.361 121.029 119.600 0.114 0.000 2.260 3126 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 3126 M C 1.474 177.850 176.300 0.127 0.000 1.066 3126 M CA 1.934 57.305 55.300 0.118 0.000 1.082 3126 M CB -1.212 31.443 32.600 0.092 0.000 1.388 3126 M HN 0.302 nan 8.290 nan 0.000 0.419 3127 E N -0.852 119.421 120.200 0.122 0.000 2.204 3127 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 3127 E C 0.188 176.855 176.600 0.112 0.000 0.990 3127 E CA 0.579 57.038 56.400 0.099 0.000 0.821 3127 E CB -0.432 29.318 29.700 0.083 0.000 0.750 3127 E HN 0.483 nan 8.360 nan 0.000 0.477 3128 F N 2.446 122.417 119.950 0.035 0.000 2.456 3128 F HA 0.170 4.697 4.527 0.000 0.000 0.358 3128 F C -1.984 173.833 175.800 0.030 0.000 1.095 3128 F CA -2.918 55.102 58.000 0.034 0.000 1.216 3128 F CB 0.603 39.629 39.000 0.043 0.000 1.125 3128 F HN -0.129 nan 8.300 nan 0.000 0.549 3129 P HA 0.153 nan 4.420 nan 0.000 0.281 3129 P C -1.285 176.091 177.300 0.126 0.000 1.252 3129 P CA -0.385 62.684 63.100 -0.052 0.000 0.778 3129 P CB 1.262 32.852 31.700 -0.184 0.000 0.895 3130 A N 4.253 127.144 122.820 0.118 0.000 3.037 3130 A HA 0.270 4.590 4.320 -0.000 0.000 0.272 3130 A C 0.254 177.877 177.584 0.065 0.000 1.723 3130 A CA -0.377 51.729 52.037 0.116 0.000 1.413 3130 A CB -0.868 18.172 19.000 0.066 0.000 1.112 3130 A HN 0.480 nan 8.150 nan 0.000 0.606 3131 V N 1.891 121.850 119.914 0.075 0.000 2.532 3131 V HA 0.711 4.831 4.120 -0.000 0.000 0.295 3131 V C 0.658 176.790 176.094 0.062 0.000 1.041 3131 V CA -0.162 62.166 62.300 0.047 0.000 0.926 3131 V CB 1.396 33.228 31.823 0.016 0.000 0.992 3131 V HN 0.924 nan 8.190 nan 0.000 0.457 3132 A N 4.193 127.045 122.820 0.053 0.000 2.313 3132 A HA 0.416 4.736 4.320 -0.000 0.000 0.261 3132 A C 0.009 177.640 177.584 0.080 0.000 1.090 3132 A CA -0.188 51.882 52.037 0.055 0.000 0.807 3132 A CB 0.199 19.222 19.000 0.039 0.000 1.055 3132 A HN 1.033 nan 8.150 nan 0.000 0.492 3133 D N -0.472 119.974 120.400 0.077 0.000 2.350 3133 D HA 0.185 4.825 4.640 -0.000 0.000 0.249 3133 D C 0.663 177.029 176.300 0.110 0.000 1.119 3133 D CA -0.244 53.816 54.000 0.100 0.000 0.886 3133 D CB 0.219 41.068 40.800 0.082 0.000 1.195 3133 D HN 0.360 nan 8.370 nan 0.000 0.437 3134 F N 4.132 124.093 119.950 0.018 0.000 2.095 3134 F HA -0.126 4.401 4.527 0.000 0.000 0.298 3134 F C 2.006 177.813 175.800 0.011 0.000 1.104 3134 F CA 1.834 59.841 58.000 0.012 0.000 1.232 3134 F CB -0.504 38.501 39.000 0.009 0.000 0.987 3134 F HN 0.506 nan 8.300 nan 0.000 0.475 3135 A N -0.504 122.251 122.820 -0.108 0.000 1.877 3135 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 3135 A C 2.401 179.874 177.584 -0.185 0.000 1.186 3135 A CA 1.818 53.743 52.037 -0.188 0.000 0.620 3135 A CB -1.652 17.334 19.000 -0.023 0.000 0.822 3135 A HN 0.564 nan 8.150 nan 0.000 0.443 3136 C N -1.016 118.227 119.300 -0.094 0.000 2.432 3136 C HA -0.089 4.370 4.460 -0.000 0.000 0.277 3136 C C 3.044 177.972 174.990 -0.103 0.000 1.249 3136 C CA 1.548 60.525 59.018 -0.068 0.000 1.725 3136 C CB -1.592 26.141 27.740 -0.012 0.000 2.028 3136 C HN 0.651 nan 8.230 nan 0.000 0.477 3137 T N 0.513 114.993 114.554 -0.123 0.000 2.746 3137 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 3137 T C 1.789 176.372 174.700 -0.196 0.000 1.039 3137 T CA 2.161 64.187 62.100 -0.123 0.000 1.142 3137 T CB -0.528 68.291 68.868 -0.083 0.000 0.866 3137 T HN 0.599 nan 8.240 nan 0.000 0.444 3138 T N 1.977 116.312 114.554 -0.366 0.000 2.708 3138 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 3138 T C 2.433 177.011 174.700 -0.204 0.000 1.037 3138 T CA 1.190 63.069 62.100 -0.368 0.000 1.146 3138 T CB -0.607 67.903 68.868 -0.597 0.000 0.865 3138 T HN 0.437 nan 8.240 nan 0.000 0.435 3139 A N 1.160 123.876 122.820 -0.173 0.000 1.908 3139 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 3139 A C 2.309 179.842 177.584 -0.084 0.000 1.181 3139 A CA 1.343 53.316 52.037 -0.108 0.000 0.627 3139 A CB -0.872 18.076 19.000 -0.087 0.000 0.818 3139 A HN 0.483 nan 8.150 nan 0.000 0.445 3140 L N -0.819 120.356 121.223 -0.081 0.000 2.027 3140 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 3140 L C 2.545 179.378 176.870 -0.061 0.000 1.074 3140 L CA 1.025 55.829 54.840 -0.059 0.000 0.745 3140 L CB -0.575 41.456 42.059 -0.046 0.000 0.898 3140 L HN 0.243 nan 8.230 nan 0.000 0.433 3141 V N -0.092 119.779 119.914 -0.071 0.000 2.343 3141 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 3141 V C 2.346 178.402 176.094 -0.062 0.000 1.051 3141 V CA 1.821 64.083 62.300 -0.062 0.000 1.036 3141 V CB -0.470 31.316 31.823 -0.063 0.000 0.654 3141 V HN 0.453 nan 8.190 nan 0.000 0.451 3142 E N 0.043 120.201 120.200 -0.070 0.000 2.150 3142 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 3142 E C 2.270 178.835 176.600 -0.059 0.000 0.985 3142 E CA 1.162 57.525 56.400 -0.061 0.000 0.814 3142 E CB -0.259 29.402 29.700 -0.063 0.000 0.752 3142 E HN 0.614 nan 8.360 nan 0.000 0.466 3143 A N 1.296 124.080 122.820 -0.061 0.000 1.929 3143 A HA 0.016 4.335 4.320 -0.000 0.000 0.216 3143 A C 2.350 179.891 177.584 -0.071 0.000 1.176 3143 A CA 1.296 53.297 52.037 -0.060 0.000 0.628 3143 A CB -0.395 18.573 19.000 -0.055 0.000 0.816 3143 A HN 0.274 nan 8.150 nan 0.000 0.444 3144 A N -0.027 122.751 122.820 -0.070 0.000 1.902 3144 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 3144 A C 2.135 179.666 177.584 -0.088 0.000 1.181 3144 A CA 1.928 53.916 52.037 -0.081 0.000 0.623 3144 A CB -0.422 18.538 19.000 -0.066 0.000 0.818 3144 A HN 0.526 nan 8.150 nan 0.000 0.443 3145 K N -0.467 119.890 120.400 -0.072 0.000 2.057 3145 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 3145 K C 2.334 178.895 176.600 -0.065 0.000 1.050 3145 K CA 1.378 57.626 56.287 -0.064 0.000 0.935 3145 K CB -0.243 32.226 32.500 -0.051 0.000 0.715 3145 K HN 0.389 nan 8.250 nan 0.000 0.439 3146 S N 1.296 116.958 115.700 -0.064 0.000 2.365 3146 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 3146 S C 1.772 176.328 174.600 -0.074 0.000 1.039 3146 S CA 1.686 59.850 58.200 -0.061 0.000 1.033 3146 S CB -0.386 62.780 63.200 -0.057 0.000 0.887 3146 S HN 0.516 nan 8.310 nan 0.000 0.447 3147 I N -1.538 118.970 120.570 -0.104 0.000 3.735 3147 I HA 0.399 4.569 4.170 -0.000 0.000 0.310 3147 I C 0.952 176.978 176.117 -0.152 0.000 1.270 3147 I CA 0.347 61.563 61.300 -0.140 0.000 1.207 3147 I CB -0.824 37.049 38.000 -0.211 0.000 1.013 3147 I HN 0.341 nan 8.210 nan 0.000 0.452 3148 G N 2.051 110.785 108.800 -0.109 0.000 2.350 3148 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.298 3148 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.298 3148 G C 0.161 175.005 174.900 -0.094 0.000 1.037 3148 G CA 0.224 45.274 45.100 -0.085 0.000 1.074 3148 G HN 0.976 nan 8.290 nan 0.000 0.511 3149 A N 0.130 122.882 122.820 -0.114 0.000 2.312 3149 A HA 0.842 5.161 4.320 -0.000 0.000 0.328 3149 A C 0.723 178.269 177.584 -0.062 0.000 1.158 3149 A CA 0.184 52.172 52.037 -0.082 0.000 0.821 3149 A CB 0.885 19.819 19.000 -0.110 0.000 1.170 3149 A HN 0.823 nan 8.150 nan 0.000 0.490 3150 T N 2.930 117.460 114.554 -0.039 0.000 2.761 3150 T HA 0.351 4.701 4.350 -0.000 0.000 0.287 3150 T C 0.162 174.749 174.700 -0.188 0.000 0.931 3150 T CA 0.751 62.787 62.100 -0.106 0.000 1.164 3150 T CB -0.340 68.492 68.868 -0.060 0.000 0.876 3150 T HN 0.607 nan 8.240 nan 0.000 0.534 3151 T N 4.519 118.916 114.554 -0.262 0.000 2.856 3151 T HA 0.389 4.739 4.350 -0.000 0.000 0.283 3151 T C -0.523 173.929 174.700 -0.413 0.000 1.008 3151 T CA -0.770 61.178 62.100 -0.254 0.000 0.997 3151 T CB 0.899 69.696 68.868 -0.118 0.000 0.992 3151 T HN 0.513 nan 8.240 nan 0.000 0.454 3152 H N 1.099 120.171 119.070 0.004 0.000 2.529 3152 H HA 0.529 5.085 4.556 -0.000 0.000 0.348 3152 H C -0.989 174.343 175.328 0.007 0.000 1.079 3152 H CA -0.488 55.567 56.048 0.012 0.000 1.198 3152 H CB 1.750 31.509 29.762 -0.005 0.000 1.521 3152 H HN 0.262 nan 8.280 nan 0.000 0.514 3153 V N 2.808 122.793 119.914 0.118 0.000 2.409 3153 V HA 0.701 4.821 4.120 -0.000 0.000 0.291 3153 V C 0.542 176.678 176.094 0.069 0.000 1.020 3153 V CA -0.245 62.096 62.300 0.068 0.000 0.848 3153 V CB 1.328 33.177 31.823 0.043 0.000 0.990 3153 V HN 1.051 nan 8.190 nan 0.000 0.430 3154 G N 3.291 112.120 108.800 0.047 0.000 2.435 3154 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 3154 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 3154 G C -1.410 173.493 174.900 0.004 0.000 1.240 3154 G CA -0.457 44.662 45.100 0.031 0.000 0.872 3154 G HN 0.438 nan 8.290 nan 0.000 0.480 3155 V N 0.801 120.706 119.914 -0.014 0.000 2.607 3155 V HA 0.623 4.743 4.120 -0.000 0.000 0.289 3155 V C 0.197 176.238 176.094 -0.088 0.000 1.053 3155 V CA -0.032 62.240 62.300 -0.048 0.000 0.996 3155 V CB 1.321 33.112 31.823 -0.053 0.000 0.995 3155 V HN 0.737 nan 8.190 nan 0.000 0.476 3156 T N 3.568 118.057 114.554 -0.107 0.000 2.841 3156 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 3156 T C -0.113 174.463 174.700 -0.206 0.000 1.000 3156 T CA -0.304 61.712 62.100 -0.140 0.000 0.977 3156 T CB 1.645 70.465 68.868 -0.081 0.000 0.979 3156 T HN 0.901 nan 8.240 nan 0.000 0.446 3157 A N 2.267 124.908 122.820 -0.297 0.000 2.269 3157 A HA 0.607 4.927 4.320 -0.000 0.000 0.302 3157 A C 0.423 177.949 177.584 -0.097 0.000 1.266 3157 A CA -0.449 51.375 52.037 -0.355 0.000 0.894 3157 A CB 0.328 18.940 19.000 -0.646 0.000 1.147 3157 A HN 0.641 nan 8.150 nan 0.000 0.537 3158 S N 2.397 118.051 115.700 -0.077 0.000 2.461 3158 S HA 0.471 4.941 4.470 -0.000 0.000 0.322 3158 S C 0.013 174.619 174.600 0.011 0.000 1.063 3158 S CA -0.325 57.867 58.200 -0.014 0.000 1.120 3158 S CB 0.204 63.391 63.200 -0.021 0.000 0.968 3158 S HN 0.915 nan 8.310 nan 0.000 0.467 3159 S N 3.288 118.996 115.700 0.013 0.000 2.525 3159 S HA 0.325 4.795 4.470 -0.000 0.000 0.290 3159 S C 0.578 175.153 174.600 -0.041 0.000 1.152 3159 S CA -0.610 57.575 58.200 -0.025 0.000 1.072 3159 S CB 1.059 64.182 63.200 -0.129 0.000 1.027 3159 S HN 0.732 nan 8.310 nan 0.000 0.500 3160 D N 1.956 122.338 120.400 -0.030 0.000 2.371 3160 D HA 0.088 4.728 4.640 -0.000 0.000 0.221 3160 D C 0.737 177.015 176.300 -0.037 0.000 0.986 3160 D CA 0.832 54.821 54.000 -0.017 0.000 0.899 3160 D CB 0.169 40.975 40.800 0.010 0.000 0.902 3160 D HN 0.715 nan 8.370 nan 0.000 0.530 3161 T N -3.936 110.560 114.554 -0.096 0.000 2.906 3161 T HA 0.298 4.648 4.350 -0.000 0.000 0.295 3161 T C 0.381 175.008 174.700 -0.122 0.000 1.061 3161 T CA -0.886 61.167 62.100 -0.078 0.000 1.000 3161 T CB 1.270 70.074 68.868 -0.106 0.000 1.103 3161 T HN -0.125 nan 8.240 nan 0.000 0.486 3162 F N 0.220 120.025 119.950 -0.241 0.000 2.473 3162 F HA 0.254 4.781 4.527 -0.000 0.000 0.294 3162 F C 0.884 176.337 175.800 -0.578 0.000 1.103 3162 F CA 0.492 58.237 58.000 -0.425 0.000 1.442 3162 F CB 0.006 38.708 39.000 -0.497 0.000 1.097 3162 F HN 0.691 nan 8.300 nan 0.000 0.547 3163 Y N 0.814 121.097 120.300 -0.030 0.000 2.344 3163 Y HA 0.161 4.711 4.550 -0.000 0.000 0.261 3163 Y C -0.395 175.340 175.900 -0.274 0.000 1.080 3163 Y CA 0.467 58.495 58.100 -0.121 0.000 1.151 3163 Y CB -1.946 36.516 38.460 0.003 0.000 1.059 3163 Y HN -0.232 nan 8.280 nan 0.000 0.490 3164 P HA -0.159 nan 4.420 nan 0.000 0.215 3164 P C 1.555 178.554 177.300 -0.501 0.000 1.157 3164 P CA 2.377 65.334 63.100 -0.239 0.000 0.868 3164 P CB -0.288 31.324 31.700 -0.146 0.000 0.788 3165 G N -0.227 108.159 108.800 -0.691 0.000 2.479 3165 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 3165 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 3165 G C 1.428 175.915 174.900 -0.688 0.000 1.115 3165 G CA 0.374 44.819 45.100 -1.091 0.000 0.757 3165 G HN 0.398 nan 8.290 nan 0.000 0.560 3166 Q N -0.612 118.769 119.800 -0.698 0.000 2.188 3166 Q HA 0.206 4.546 4.340 -0.000 0.000 0.212 3166 Q C -0.021 175.654 176.000 -0.543 0.000 0.846 3166 Q CA -0.268 54.886 55.803 -1.080 0.000 0.989 3166 Q CB 0.428 28.415 28.738 -1.252 0.000 1.114 3166 Q HN 0.611 nan 8.270 nan 0.000 0.488 3167 E N 1.645 121.655 120.200 -0.317 0.000 2.210 3167 E HA -0.242 4.108 4.350 -0.000 0.000 0.201 3167 E C -1.000 175.436 176.600 -0.273 0.000 1.339 3167 E CA 0.156 56.416 56.400 -0.234 0.000 0.699 3167 E CB -0.298 29.410 29.700 0.015 0.000 1.126 3167 E HN 0.305 nan 8.360 nan 0.000 0.355 3168 R N 0.576 120.905 120.500 -0.284 0.000 2.265 3168 R HA 0.211 4.551 4.340 -0.000 0.000 0.319 3168 R C 0.146 176.350 176.300 -0.161 0.000 1.006 3168 R CA -0.283 55.754 56.100 -0.105 0.000 0.880 3168 R CB 0.555 30.870 30.300 0.024 0.000 1.077 3168 R HN 0.244 nan 8.270 nan 0.000 0.454 3169 Y N -0.509 119.832 120.300 0.068 0.000 2.481 3169 Y HA 0.018 4.568 4.550 -0.000 0.000 0.258 3169 Y C 0.975 176.902 175.900 0.044 0.000 1.103 3169 Y CA -0.032 58.098 58.100 0.050 0.000 1.287 3169 Y CB 0.532 39.012 38.460 0.034 0.000 1.108 3169 Y HN 0.472 nan 8.280 nan 0.000 0.529 3170 D N 1.738 122.255 120.400 0.196 0.000 2.767 3170 D HA 0.044 4.684 4.640 -0.000 0.000 0.231 3170 D C 0.090 176.436 176.300 0.077 0.000 1.105 3170 D CA 0.298 54.376 54.000 0.130 0.000 1.024 3170 D CB -0.207 40.673 40.800 0.134 0.000 1.123 3170 D HN 0.284 nan 8.370 nan 0.000 0.470 3171 T N -2.654 111.916 114.554 0.028 0.000 2.883 3171 T HA 0.171 4.521 4.350 -0.000 0.000 0.284 3171 T C 1.163 175.854 174.700 -0.014 0.000 1.041 3171 T CA -0.823 61.235 62.100 -0.069 0.000 1.007 3171 T CB 0.670 69.470 68.868 -0.114 0.000 1.220 3171 T HN 0.140 nan 8.240 nan 0.000 0.552 3172 Y N 1.250 121.471 120.300 -0.131 0.000 2.128 3172 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 3172 Y C 2.746 178.621 175.900 -0.041 0.000 1.154 3172 Y CA 2.643 60.694 58.100 -0.080 0.000 1.149 3172 Y CB -0.292 38.113 38.460 -0.092 0.000 0.976 3172 Y HN 0.733 nan 8.280 nan 0.000 0.505 3173 S N -1.110 114.527 115.700 -0.105 0.000 2.458 3173 S HA 0.174 4.644 4.470 -0.000 0.000 0.223 3173 S C 1.858 176.414 174.600 -0.073 0.000 1.019 3173 S CA 0.583 58.688 58.200 -0.158 0.000 0.937 3173 S CB -0.312 62.886 63.200 -0.003 0.000 0.788 3173 S HN 0.975 nan 8.310 nan 0.000 0.511 3174 G N 1.630 110.424 108.800 -0.010 0.000 2.175 3174 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.265 3174 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.265 3174 G C 0.089 175.082 174.900 0.154 0.000 0.979 3174 G CA 0.557 45.703 45.100 0.076 0.000 0.663 3174 G HN 0.847 nan 8.290 nan 0.000 0.533 3175 R N -0.397 120.153 120.500 0.083 0.000 2.428 3175 R HA 0.643 4.983 4.340 -0.000 0.000 0.294 3175 R C -0.861 175.466 176.300 0.046 0.000 1.000 3175 R CA -0.542 55.619 56.100 0.101 0.000 0.960 3175 R CB 1.433 31.770 30.300 0.062 0.000 1.076 3175 R HN 0.125 nan 8.270 nan 0.000 0.475 3176 V N 5.051 125.009 119.914 0.074 0.000 2.525 3176 V HA 0.178 4.298 4.120 -0.000 0.000 0.299 3176 V C -0.096 176.058 176.094 0.100 0.000 1.034 3176 V CA -0.889 61.408 62.300 -0.005 0.000 0.863 3176 V CB 1.638 33.331 31.823 -0.217 0.000 0.999 3176 V HN 0.672 nan 8.190 nan 0.000 0.423 3177 V N 6.169 126.156 119.914 0.122 0.000 2.901 3177 V HA 0.048 4.168 4.120 -0.000 0.000 0.307 3177 V C 1.901 178.070 176.094 0.125 0.000 1.084 3177 V CA 0.844 63.223 62.300 0.132 0.000 1.184 3177 V CB 0.894 32.811 31.823 0.156 0.000 0.941 3177 V HN 0.984 nan 8.190 nan 0.000 0.493 3178 R N 3.951 124.494 120.500 0.073 0.000 2.159 3178 R HA -0.271 4.069 4.340 -0.000 0.000 0.249 3178 R C 2.304 178.593 176.300 -0.017 0.000 1.136 3178 R CA 2.783 58.903 56.100 0.033 0.000 0.951 3178 R CB -0.436 29.872 30.300 0.012 0.000 0.876 3178 R HN 0.849 nan 8.270 nan 0.000 0.440 3179 R N -0.723 119.732 120.500 -0.075 0.000 2.133 3179 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 3179 R C 1.496 177.538 176.300 -0.431 0.000 1.151 3179 R CA 2.229 58.157 56.100 -0.286 0.000 0.971 3179 R CB -0.247 29.801 30.300 -0.419 0.000 0.866 3179 R HN 0.350 nan 8.270 nan 0.000 0.447 3180 F N 0.128 120.095 119.950 0.029 0.000 2.695 3180 F HA 0.265 4.792 4.527 -0.000 0.000 0.303 3180 F C 0.619 176.425 175.800 0.009 0.000 1.091 3180 F CA -0.341 57.675 58.000 0.027 0.000 1.300 3180 F CB 0.349 39.369 39.000 0.032 0.000 1.071 3180 F HN -0.190 nan 8.300 nan 0.000 0.578 3181 K N 0.806 121.292 120.400 0.144 0.000 2.412 3181 K HA 0.281 4.601 4.320 -0.000 0.000 0.284 3181 K C 1.169 177.820 176.600 0.084 0.000 1.046 3181 K CA 0.921 57.300 56.287 0.153 0.000 0.999 3181 K CB 0.154 32.733 32.500 0.132 0.000 0.941 3181 K HN 0.389 nan 8.250 nan 0.000 0.474 3182 G N 2.363 111.232 108.800 0.114 0.000 2.179 3182 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 3182 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 3182 G C 0.824 175.686 174.900 -0.064 0.000 0.977 3182 G CA 0.834 45.953 45.100 0.031 0.000 0.641 3182 G HN 0.750 nan 8.290 nan 0.000 0.533 3183 S N -0.421 115.241 115.700 -0.063 0.000 2.383 3183 S HA -0.031 4.439 4.470 -0.000 0.000 0.227 3183 S C 2.287 176.670 174.600 -0.362 0.000 1.026 3183 S CA 1.792 59.806 58.200 -0.308 0.000 0.981 3183 S CB -0.326 62.842 63.200 -0.053 0.000 0.818 3183 S HN 0.763 nan 8.310 nan 0.000 0.472 3184 M N 1.423 121.066 119.600 0.071 0.000 2.108 3184 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 3184 M C 2.460 178.808 176.300 0.080 0.000 1.066 3184 M CA 2.047 57.485 55.300 0.230 0.000 1.107 3184 M CB -0.265 32.528 32.600 0.322 0.000 1.356 3184 M HN 0.359 nan 8.290 nan 0.000 0.406 3185 E N 0.586 120.796 120.200 0.017 0.000 2.110 3185 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 3185 E C 1.592 178.161 176.600 -0.052 0.000 0.988 3185 E CA 1.680 58.080 56.400 -0.001 0.000 0.804 3185 E CB -0.176 29.521 29.700 -0.006 0.000 0.745 3185 E HN 0.686 nan 8.360 nan 0.000 0.458 3186 E N -0.395 119.697 120.200 -0.180 0.000 2.031 3186 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 3186 E C 2.112 178.645 176.600 -0.112 0.000 0.994 3186 E CA 1.497 57.739 56.400 -0.263 0.000 0.800 3186 E CB -0.403 28.955 29.700 -0.570 0.000 0.752 3186 E HN 0.433 nan 8.360 nan 0.000 0.447 3187 W N 1.439 122.742 121.300 0.004 0.000 2.338 3187 W HA -0.215 4.445 4.660 -0.000 0.000 0.304 3187 W C 2.570 179.056 176.519 -0.056 0.000 1.212 3187 W CA 0.365 57.684 57.345 -0.043 0.000 1.264 3187 W CB -0.191 29.203 29.460 -0.111 0.000 1.142 3187 W HN 0.144 nan 8.180 nan 0.000 0.512 3188 Q N 0.253 120.152 119.800 0.166 0.000 2.061 3188 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 3188 Q C 2.469 178.511 176.000 0.070 0.000 0.984 3188 Q CA 1.807 57.662 55.803 0.087 0.000 0.846 3188 Q CB -0.663 28.111 28.738 0.061 0.000 0.902 3188 Q HN 0.329 nan 8.270 nan 0.000 0.421 3189 A N 0.440 123.293 122.820 0.054 0.000 2.070 3189 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 3189 A C 1.795 179.410 177.584 0.053 0.000 1.159 3189 A CA 1.047 53.106 52.037 0.036 0.000 0.656 3189 A CB -0.313 18.694 19.000 0.012 0.000 0.800 3189 A HN 0.306 nan 8.150 nan 0.000 0.453 3190 M N -1.212 118.444 119.600 0.094 0.000 2.563 3190 M HA 0.175 4.655 4.480 -0.000 0.000 0.231 3190 M C 1.306 177.656 176.300 0.082 0.000 1.136 3190 M CA 0.686 56.050 55.300 0.108 0.000 1.026 3190 M CB 0.195 32.913 32.600 0.196 0.000 1.597 3190 M HN 0.594 nan 8.290 nan 0.000 0.495 3191 G N 0.800 109.640 108.800 0.067 0.000 2.159 3191 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.256 3191 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.256 3191 G C 0.102 175.021 174.900 0.032 0.000 0.977 3191 G CA -0.144 44.986 45.100 0.049 0.000 0.652 3191 G HN 0.332 nan 8.290 nan 0.000 0.531 3192 V N 1.687 121.618 119.914 0.029 0.000 2.599 3192 V HA 0.188 4.308 4.120 -0.000 0.000 0.300 3192 V C 1.863 177.912 176.094 -0.074 0.000 1.034 3192 V CA 1.127 63.398 62.300 -0.048 0.000 1.115 3192 V CB 1.171 32.937 31.823 -0.096 0.000 0.934 3192 V HN 0.402 nan 8.190 nan 0.000 0.485 3193 M N 3.166 122.707 119.600 -0.097 0.000 2.134 3193 M HA 0.073 4.553 4.480 -0.000 0.000 0.262 3193 M C 0.814 177.026 176.300 -0.147 0.000 1.076 3193 M CA 1.308 56.541 55.300 -0.111 0.000 1.143 3193 M CB -0.048 32.502 32.600 -0.084 0.000 1.346 3193 M HN 0.954 nan 8.290 nan 0.000 0.421 3194 N N -1.893 116.705 118.700 -0.171 0.000 3.243 3194 N HA 0.214 4.954 4.740 -0.000 0.000 0.280 3194 N C -1.856 173.521 175.510 -0.222 0.000 1.545 3194 N CA -0.650 52.302 53.050 -0.164 0.000 0.854 3194 N CB 1.270 39.714 38.487 -0.071 0.000 1.612 3194 N HN -0.067 nan 8.380 nan 0.000 0.577 3195 Y N -0.568 119.678 120.300 -0.091 0.000 2.429 3195 Y HA 0.494 5.044 4.550 0.000 0.000 0.342 3195 Y C 0.009 175.845 175.900 -0.106 0.000 1.004 3195 Y CA -0.239 57.790 58.100 -0.118 0.000 1.075 3195 Y CB 1.707 40.078 38.460 -0.148 0.000 1.214 3195 Y HN 0.803 nan 8.280 nan 0.000 0.455 3196 E N 0.083 120.340 120.200 0.095 0.000 2.449 3196 E HA 0.513 4.863 4.350 -0.000 0.000 0.278 3196 E C -1.294 175.318 176.600 0.020 0.000 1.059 3196 E CA -0.753 55.669 56.400 0.037 0.000 0.854 3196 E CB 1.166 30.880 29.700 0.023 0.000 1.465 3196 E HN 0.465 nan 8.360 nan 0.000 0.462 3197 M N -0.185 119.425 119.600 0.017 0.000 2.504 3197 M HA 0.359 4.839 4.480 -0.000 0.000 0.370 3197 M C -0.261 176.042 176.300 0.006 0.000 1.110 3197 M CA 0.137 55.442 55.300 0.009 0.000 0.938 3197 M CB 0.639 33.249 32.600 0.017 0.000 1.460 3197 M HN 0.532 nan 8.290 nan 0.000 0.535 3198 E N -0.613 119.590 120.200 0.004 0.000 2.505 3198 E HA 0.058 4.408 4.350 -0.000 0.000 0.212 3198 E C 1.852 178.445 176.600 -0.013 0.000 0.825 3198 E CA 0.697 57.096 56.400 -0.002 0.000 1.333 3198 E CB 0.270 29.973 29.700 0.004 0.000 1.319 3198 E HN 0.314 nan 8.360 nan 0.000 0.658 3199 S N 1.212 116.905 115.700 -0.011 0.000 2.370 3199 S HA -0.197 4.273 4.470 -0.000 0.000 0.226 3199 S C 2.233 176.821 174.600 -0.020 0.000 1.033 3199 S CA 1.191 59.381 58.200 -0.016 0.000 1.011 3199 S CB -0.445 62.747 63.200 -0.013 0.000 0.852 3199 S HN 0.247 nan 8.310 nan 0.000 0.457 3200 A N 1.758 124.569 122.820 -0.014 0.000 1.883 3200 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 3200 A C 2.480 180.061 177.584 -0.004 0.000 1.186 3200 A CA 2.265 54.301 52.037 -0.002 0.000 0.624 3200 A CB -1.731 17.273 19.000 0.006 0.000 0.822 3200 A HN 0.587 nan 8.150 nan 0.000 0.444 3201 T N -0.036 114.508 114.554 -0.017 0.000 2.701 3201 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 3201 T C 1.876 176.496 174.700 -0.133 0.000 1.040 3201 T CA 1.449 63.525 62.100 -0.039 0.000 1.147 3201 T CB -0.486 68.368 68.868 -0.024 0.000 0.865 3201 T HN 0.350 nan 8.240 nan 0.000 0.426 3202 L N 1.369 122.519 121.223 -0.122 0.000 1.956 3202 L HA -0.097 4.243 4.340 -0.000 0.000 0.216 3202 L C 2.254 179.023 176.870 -0.168 0.000 1.073 3202 L CA 1.813 56.549 54.840 -0.173 0.000 0.762 3202 L CB -0.887 41.111 42.059 -0.103 0.000 0.889 3202 L HN 0.257 nan 8.230 nan 0.000 0.433 3203 L N -1.190 119.984 121.223 -0.081 0.000 2.079 3203 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 3203 L C 2.361 179.219 176.870 -0.020 0.000 1.081 3203 L CA 1.861 56.681 54.840 -0.033 0.000 0.752 3203 L CB -1.250 40.814 42.059 0.008 0.000 0.896 3203 L HN 0.386 nan 8.230 nan 0.000 0.433 3204 T N 0.436 114.972 114.554 -0.031 0.000 2.770 3204 T HA -0.182 4.168 4.350 -0.000 0.000 0.263 3204 T C 1.856 176.447 174.700 -0.181 0.000 1.039 3204 T CA 1.768 63.861 62.100 -0.011 0.000 1.142 3204 T CB -0.224 68.669 68.868 0.041 0.000 0.868 3204 T HN 0.448 nan 8.240 nan 0.000 0.435 3205 M N 0.191 119.552 119.600 -0.398 0.000 2.296 3205 M HA -0.003 4.477 4.480 -0.000 0.000 0.265 3205 M C 2.196 178.213 176.300 -0.471 0.000 1.064 3205 M CA 1.409 56.235 55.300 -0.791 0.000 1.109 3205 M CB -1.069 30.535 32.600 -1.659 0.000 1.396 3205 M HN 0.176 nan 8.290 nan 0.000 0.430 3206 C N 1.286 120.395 119.300 -0.318 0.000 2.500 3206 C HA 0.187 4.647 4.460 -0.000 0.000 0.279 3206 C C 3.259 178.214 174.990 -0.057 0.000 1.288 3206 C CA 1.025 59.932 59.018 -0.185 0.000 1.710 3206 C CB -1.019 26.639 27.740 -0.137 0.000 2.052 3206 C HN 0.758 nan 8.230 nan 0.000 0.488 3207 A N 0.919 123.740 122.820 0.002 0.000 2.067 3207 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 3207 A C 2.132 179.785 177.584 0.116 0.000 1.158 3207 A CA 1.965 54.076 52.037 0.124 0.000 0.661 3207 A CB -0.539 18.614 19.000 0.257 0.000 0.801 3207 A HN 0.710 nan 8.150 nan 0.000 0.452 3208 S N -1.616 114.030 115.700 -0.090 0.000 2.575 3208 S HA 0.111 4.581 4.470 -0.000 0.000 0.215 3208 S C 0.948 175.493 174.600 -0.091 0.000 0.966 3208 S CA 0.278 58.335 58.200 -0.238 0.000 0.911 3208 S CB 0.007 62.888 63.200 -0.531 0.000 0.780 3208 S HN 0.645 nan 8.310 nan 0.000 0.514 3209 Q N 0.424 120.194 119.800 -0.049 0.000 2.084 3209 Q HA 0.371 4.711 4.340 -0.000 0.000 0.230 3209 Q C 0.599 176.610 176.000 0.017 0.000 0.806 3209 Q CA -0.017 55.778 55.803 -0.013 0.000 1.083 3209 Q CB 0.976 29.698 28.738 -0.028 0.000 1.208 3209 Q HN 0.595 nan 8.270 nan 0.000 0.462 3210 G N 1.526 110.347 108.800 0.036 0.000 2.198 3210 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 3210 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 3210 G C -0.134 174.805 174.900 0.065 0.000 1.025 3210 G CA 0.217 45.349 45.100 0.054 0.000 0.769 3210 G HN 0.287 nan 8.290 nan 0.000 0.507 3211 L N -0.387 120.874 121.223 0.063 0.000 2.334 3211 L HA 0.618 4.958 4.340 -0.000 0.000 0.276 3211 L C 0.919 177.860 176.870 0.119 0.000 1.014 3211 L CA -1.121 53.787 54.840 0.114 0.000 0.815 3211 L CB 1.434 43.563 42.059 0.117 0.000 1.268 3211 L HN 0.073 nan 8.230 nan 0.000 0.428 3212 R N 2.107 122.699 120.500 0.152 0.000 2.297 3212 R HA 0.767 5.107 4.340 -0.000 0.000 0.308 3212 R C -0.652 175.750 176.300 0.171 0.000 1.029 3212 R CA -0.469 55.706 56.100 0.126 0.000 0.929 3212 R CB 1.505 31.857 30.300 0.087 0.000 1.046 3212 R HN 0.705 nan 8.270 nan 0.000 0.461 3213 A N 1.437 124.328 122.820 0.117 0.000 2.486 3213 A HA 0.779 5.099 4.320 -0.000 0.000 0.300 3213 A C -0.755 176.870 177.584 0.068 0.000 1.048 3213 A CA -0.611 51.496 52.037 0.117 0.000 0.696 3213 A CB 2.197 21.239 19.000 0.070 0.000 1.278 3213 A HN 0.767 nan 8.150 nan 0.000 0.405 3214 G N -0.325 108.511 108.800 0.061 0.000 2.658 3214 G HA2 0.735 4.695 3.960 -0.000 0.000 0.292 3214 G HA3 0.735 4.695 3.960 -0.000 0.000 0.292 3214 G C -1.060 173.857 174.900 0.029 0.000 1.320 3214 G CA -0.465 44.653 45.100 0.030 0.000 0.933 3214 G HN 1.435 nan 8.290 nan 0.000 0.476 3215 M N 1.119 120.728 119.600 0.015 0.000 2.277 3215 M HA 0.670 5.150 4.480 -0.000 0.000 0.282 3215 M C -1.986 174.318 176.300 0.008 0.000 1.074 3215 M CA -0.680 54.629 55.300 0.014 0.000 0.954 3215 M CB 2.155 34.762 32.600 0.010 0.000 1.672 3215 M HN 0.771 nan 8.290 nan 0.000 0.471 3216 V N 4.181 124.100 119.914 0.009 0.000 2.789 3216 V HA 1.056 5.176 4.120 -0.000 0.000 0.311 3216 V C -1.629 174.473 176.094 0.013 0.000 1.073 3216 V CA 0.202 62.507 62.300 0.008 0.000 0.921 3216 V CB 1.928 33.752 31.823 0.002 0.000 1.009 3216 V HN 1.244 nan 8.190 nan 0.000 0.426 3217 A N 3.851 126.681 122.820 0.017 0.000 2.520 3217 A HA 0.882 5.202 4.320 -0.000 0.000 0.298 3217 A C -0.262 177.338 177.584 0.026 0.000 1.051 3217 A CA -0.125 51.924 52.037 0.019 0.000 0.690 3217 A CB 1.786 20.796 19.000 0.016 0.000 1.281 3217 A HN 1.634 nan 8.150 nan 0.000 0.402 3218 G N 0.227 109.043 108.800 0.026 0.000 2.348 3218 G HA2 0.524 4.484 3.960 -0.000 0.000 0.312 3218 G HA3 0.524 4.484 3.960 -0.000 0.000 0.312 3218 G C -0.439 174.474 174.900 0.021 0.000 1.126 3218 G CA -0.364 44.753 45.100 0.029 0.000 0.865 3218 G HN 0.948 nan 8.290 nan 0.000 0.474 3219 V N 4.117 124.044 119.914 0.022 0.000 2.439 3219 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 3219 V C 1.463 177.561 176.094 0.006 0.000 1.040 3219 V CA 0.026 62.333 62.300 0.013 0.000 1.002 3219 V CB 0.424 32.254 31.823 0.011 0.000 1.000 3219 V HN 0.753 nan 8.190 nan 0.000 0.477 3220 I N 3.614 124.189 120.570 0.008 0.000 2.927 3220 I HA 0.348 4.518 4.170 -0.000 0.000 0.268 3220 I C 0.625 176.747 176.117 0.009 0.000 1.153 3220 I CA 0.765 62.069 61.300 0.007 0.000 1.459 3220 I CB 0.580 38.589 38.000 0.014 0.000 1.149 3220 I HN 0.447 nan 8.210 nan 0.000 0.443 3221 V N 1.242 121.164 119.914 0.012 0.000 3.159 3221 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 3221 V C -1.804 174.293 176.094 0.006 0.000 1.190 3221 V CA -0.651 61.657 62.300 0.013 0.000 1.037 3221 V CB 2.329 34.166 31.823 0.024 0.000 1.060 3221 V HN 0.413 nan 8.190 nan 0.000 0.437 3222 N N 3.537 122.241 118.700 0.006 0.000 2.448 3222 N HA 0.408 5.148 4.740 -0.000 0.000 0.279 3222 N C 0.671 176.190 175.510 0.015 0.000 1.025 3222 N CA -0.608 52.443 53.050 0.001 0.000 0.898 3222 N CB 2.005 40.486 38.487 -0.011 0.000 1.303 3222 N HN 0.654 nan 8.380 nan 0.000 0.495 3223 R N 1.055 121.571 120.500 0.025 0.000 2.083 3223 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 3223 R C 0.614 176.938 176.300 0.040 0.000 1.137 3223 R CA 1.133 57.258 56.100 0.041 0.000 0.951 3223 R CB -1.055 29.288 30.300 0.071 0.000 0.851 3223 R HN 0.540 nan 8.270 nan 0.000 0.434 3235 K N 1.009 121.384 120.400 -0.041 0.000 2.054 3235 K HA -0.383 3.937 4.320 -0.000 0.000 0.227 3235 K C 2.068 178.630 176.600 -0.063 0.000 1.019 3235 K CA 3.321 59.582 56.287 -0.045 0.000 0.978 3235 K CB -0.519 31.958 32.500 -0.039 0.000 0.782 3235 K HN 0.628 nan 8.250 nan 0.000 0.454 3236 Q N -0.922 118.823 119.800 -0.091 0.000 2.119 3236 Q HA -0.114 4.226 4.340 -0.000 0.000 0.201 3236 Q C 1.799 177.644 176.000 -0.257 0.000 0.972 3236 Q CA 2.004 57.713 55.803 -0.155 0.000 0.847 3236 Q CB 0.092 28.726 28.738 -0.174 0.000 0.903 3236 Q HN 0.473 nan 8.270 nan 0.000 0.433 3237 T N 0.585 115.019 114.554 -0.199 0.000 2.701 3237 T HA -0.177 4.173 4.350 -0.000 0.000 0.263 3237 T C 1.518 176.189 174.700 -0.048 0.000 1.040 3237 T CA 1.436 63.437 62.100 -0.165 0.000 1.147 3237 T CB -0.248 68.569 68.868 -0.084 0.000 0.865 3237 T HN 0.427 nan 8.240 nan 0.000 0.426 3238 E N 0.650 120.830 120.200 -0.033 0.000 2.118 3238 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 3238 E C 2.362 178.969 176.600 0.012 0.000 0.992 3238 E CA 1.190 57.587 56.400 -0.006 0.000 0.804 3238 E CB -0.167 29.523 29.700 -0.016 0.000 0.741 3238 E HN 0.360 nan 8.360 nan 0.000 0.458 3239 S N -0.594 115.106 115.700 0.001 0.000 2.359 3239 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 3239 S C 1.768 176.437 174.600 0.115 0.000 1.035 3239 S CA 1.542 59.761 58.200 0.032 0.000 1.018 3239 S CB -0.418 62.792 63.200 0.017 0.000 0.876 3239 S HN 0.503 nan 8.310 nan 0.000 0.448 3240 H N 0.336 119.396 119.070 -0.018 0.000 2.267 3240 H HA -0.096 4.459 4.556 -0.000 0.000 0.297 3240 H C 2.562 177.879 175.328 -0.019 0.000 1.080 3240 H CA 1.100 57.137 56.048 -0.018 0.000 1.278 3240 H CB -0.343 29.409 29.762 -0.016 0.000 1.365 3240 H HN 0.565 nan 8.280 nan 0.000 0.489 3241 A N 0.638 123.533 122.820 0.126 0.000 1.892 3241 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 3241 A C 2.693 180.293 177.584 0.026 0.000 1.188 3241 A CA 1.961 54.031 52.037 0.054 0.000 0.631 3241 A CB -0.955 18.068 19.000 0.039 0.000 0.822 3241 A HN 0.226 nan 8.150 nan 0.000 0.447 3242 V N 0.078 120.007 119.914 0.024 0.000 2.343 3242 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 3242 V C 2.432 178.525 176.094 -0.002 0.000 1.051 3242 V CA 2.420 64.722 62.300 0.004 0.000 1.036 3242 V CB -0.765 31.054 31.823 -0.005 0.000 0.654 3242 V HN 0.567 nan 8.190 nan 0.000 0.451 3243 K N -0.123 120.281 120.400 0.007 0.000 2.057 3243 K HA -0.087 4.232 4.320 -0.000 0.000 0.207 3243 K C 2.071 178.656 176.600 -0.026 0.000 1.049 3243 K CA 1.567 57.848 56.287 -0.011 0.000 0.931 3243 K CB -0.315 32.178 32.500 -0.012 0.000 0.714 3243 K HN 0.386 nan 8.250 nan 0.000 0.440 3244 I N 0.453 121.007 120.570 -0.027 0.000 2.179 3244 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 3244 I C 2.380 178.481 176.117 -0.028 0.000 1.088 3244 I CA 0.929 62.207 61.300 -0.036 0.000 1.357 3244 I CB -0.259 37.721 38.000 -0.034 0.000 1.051 3244 I HN -0.003 nan 8.210 nan 0.000 0.409 3245 V N 0.446 120.350 119.914 -0.017 0.000 2.427 3245 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 3245 V C 2.351 178.434 176.094 -0.019 0.000 1.051 3245 V CA 1.633 63.924 62.300 -0.015 0.000 1.048 3245 V CB 0.139 31.959 31.823 -0.005 0.000 0.666 3245 V HN 0.217 nan 8.190 nan 0.000 0.456 3246 V N -0.216 119.686 119.914 -0.020 0.000 2.358 3246 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 3246 V C 2.631 178.711 176.094 -0.025 0.000 1.047 3246 V CA 1.974 64.262 62.300 -0.021 0.000 1.035 3246 V CB -0.649 31.162 31.823 -0.021 0.000 0.658 3246 V HN 0.530 nan 8.190 nan 0.000 0.452 3247 E N 0.299 120.482 120.200 -0.029 0.000 2.106 3247 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 3247 E C 2.346 178.925 176.600 -0.035 0.000 0.984 3247 E CA 1.378 57.758 56.400 -0.033 0.000 0.806 3247 E CB -0.419 29.258 29.700 -0.039 0.000 0.750 3247 E HN 0.557 nan 8.360 nan 0.000 0.458 3248 A N 1.499 124.297 122.820 -0.036 0.000 1.877 3248 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 3248 A C 2.442 180.004 177.584 -0.037 0.000 1.186 3248 A CA 2.037 54.050 52.037 -0.040 0.000 0.620 3248 A CB -0.649 18.328 19.000 -0.040 0.000 0.822 3248 A HN 0.262 nan 8.150 nan 0.000 0.443 3249 A N -0.382 122.420 122.820 -0.031 0.000 1.940 3249 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 3249 A C 2.243 179.809 177.584 -0.030 0.000 1.176 3249 A CA 1.876 53.895 52.037 -0.031 0.000 0.631 3249 A CB -0.538 18.445 19.000 -0.027 0.000 0.814 3249 A HN 0.550 nan 8.150 nan 0.000 0.446 3250 R N -0.339 120.144 120.500 -0.028 0.000 2.127 3250 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 3250 R C 1.865 178.150 176.300 -0.026 0.000 1.134 3250 R CA 1.505 57.590 56.100 -0.025 0.000 0.975 3250 R CB -0.147 30.139 30.300 -0.023 0.000 0.865 3250 R HN 0.554 nan 8.270 nan 0.000 0.447 3251 R N -0.244 120.238 120.500 -0.030 0.000 2.310 3251 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 3251 R C 1.095 177.376 176.300 -0.031 0.000 0.933 3251 R CA 0.298 56.379 56.100 -0.031 0.000 1.054 3251 R CB 0.333 30.610 30.300 -0.039 0.000 0.985 3251 R HN 0.246 nan 8.270 nan 0.000 0.489 3252 L N 0.430 121.634 121.223 -0.031 0.000 2.906 3252 L HA 0.258 4.597 4.340 -0.000 0.000 0.255 3252 L C 0.330 177.184 176.870 -0.027 0.000 1.166 3252 L CA -0.195 54.628 54.840 -0.029 0.000 0.977 3252 L CB 0.270 42.309 42.059 -0.033 0.000 1.313 3252 L HN 0.024 nan 8.230 nan 0.000 0.549 3253 L N 0.000 121.208 121.223 -0.026 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 -0.024 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