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 1hb7_1_I DATA FIRST_RESID 14 DATA SEQUENCE ALRNQQAMAA NLQARQIVLQ QSYPVIQQVE TQTFDPANRS VFDVTPANVG DATA SEQUENCE IVKGFLVKVT AAITNNHATE AVALTDFGPA NLVQRVIYYD PDNQRHTETS DATA SEQUENCE GWHLHFVNTA KQGAPFLSSM VTDSPIKYGD VMNVIDAPAT IAAGATGELT DATA SEQUENCE MYYWVPLAYS ETDLTGAVLA NVPQSKQRLK LEFANNNTAF AAVGANPLEA DATA SEQUENCE IYQGAGAADC EFEEISYTVY QSYLDQLPVG QNGYILPLID LSTLYNLENS DATA SEQUENCE AQAGLTPNVD FVVQYANLYR YLSTIAVFDN GGSFNAGTDI NYLSQRTANF DATA SEQUENCE SDTRKLDPKT WAAQTRRRIA TDFPKGVYYC DNRDKPIYTL QYGNVGFVVN DATA SEQUENCE PKTVNQNARL LMGYEYFTSR TE 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.584 177.584 0.000 0.000 1.274 14 A CA 0.000 52.038 52.037 0.001 0.000 0.836 14 A CB 0.000 19.001 19.000 0.001 0.000 0.831 15 L N 0.726 121.949 121.223 -0.000 0.000 2.718 15 L HA 0.607 4.947 4.340 0.000 0.000 0.242 15 L C 2.171 179.040 176.870 -0.002 0.000 1.203 15 L CA 1.797 56.636 54.840 -0.001 0.000 1.011 15 L CB -2.769 39.289 42.059 -0.001 0.000 1.250 15 L HN 1.250 nan 8.230 nan 0.000 0.437 16 R N 0.647 121.146 120.500 -0.001 0.000 2.115 16 R HA -0.115 4.225 4.340 0.000 0.000 0.226 16 R C 1.982 178.280 176.300 -0.004 0.000 1.100 16 R CA 1.601 57.700 56.100 -0.002 0.000 0.980 16 R CB -1.212 29.087 30.300 -0.000 0.000 0.875 16 R HN 1.012 nan 8.270 nan 0.000 0.445 17 N N -0.659 118.038 118.700 -0.005 0.000 2.333 17 N HA -0.120 4.620 4.740 0.000 0.000 0.178 17 N C 1.810 177.313 175.510 -0.011 0.000 1.018 17 N CA 1.197 54.242 53.050 -0.009 0.000 0.882 17 N CB -0.252 38.230 38.487 -0.009 0.000 0.984 17 N HN 0.595 nan 8.380 nan 0.000 0.434 18 Q N -0.040 119.755 119.800 -0.009 0.000 2.124 18 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 18 Q C 1.736 177.731 176.000 -0.009 0.000 0.977 18 Q CA 1.501 57.299 55.803 -0.009 0.000 0.850 18 Q CB -0.010 28.725 28.738 -0.006 0.000 0.901 18 Q HN 0.620 nan 8.270 nan 0.000 0.429 19 Q N -0.938 118.858 119.800 -0.007 0.000 2.187 19 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 19 Q C 1.940 177.936 176.000 -0.007 0.000 0.957 19 Q CA 0.911 56.711 55.803 -0.006 0.000 0.857 19 Q CB 0.041 28.778 28.738 -0.003 0.000 0.929 19 Q HN 0.372 nan 8.270 nan 0.000 0.453 20 A N 0.828 123.643 122.820 -0.009 0.000 1.898 20 A HA -0.152 4.168 4.320 0.000 0.000 0.216 20 A C 2.053 179.626 177.584 -0.018 0.000 1.181 20 A CA 1.086 53.116 52.037 -0.012 0.000 0.620 20 A CB -0.294 18.698 19.000 -0.013 0.000 0.819 20 A HN 0.209 nan 8.150 nan 0.000 0.442 21 M N -0.307 119.280 119.600 -0.022 0.000 2.086 21 M HA -0.124 4.356 4.480 0.000 0.000 0.261 21 M C 2.530 178.816 176.300 -0.023 0.000 1.067 21 M CA 1.679 56.962 55.300 -0.029 0.000 1.116 21 M CB -1.462 31.121 32.600 -0.029 0.000 1.348 21 M HN 0.490 nan 8.290 nan 0.000 0.407 22 A N 0.083 122.893 122.820 -0.016 0.000 1.902 22 A HA 0.007 4.327 4.320 0.000 0.000 0.217 22 A C 2.418 179.996 177.584 -0.010 0.000 1.181 22 A CA 2.068 54.098 52.037 -0.012 0.000 0.623 22 A CB -0.888 18.107 19.000 -0.008 0.000 0.818 22 A HN 0.482 nan 8.150 nan 0.000 0.443 23 A N 0.290 123.105 122.820 -0.008 0.000 1.902 23 A HA -0.220 4.100 4.320 0.000 0.000 0.217 23 A C 1.963 179.543 177.584 -0.007 0.000 1.181 23 A CA 2.135 54.170 52.037 -0.004 0.000 0.623 23 A CB -0.795 18.203 19.000 -0.002 0.000 0.818 23 A HN 0.651 nan 8.150 nan 0.000 0.443 24 N N -0.287 118.404 118.700 -0.014 0.000 2.025 24 N HA -0.169 4.571 4.740 0.000 0.000 0.194 24 N C 1.602 177.099 175.510 -0.020 0.000 1.044 24 N CA 1.763 54.801 53.050 -0.020 0.000 0.851 24 N CB -0.367 38.099 38.487 -0.035 0.000 1.036 24 N HN 0.283 nan 8.380 nan 0.000 0.422 25 L N 1.248 122.458 121.223 -0.023 0.000 2.042 25 L HA -0.175 4.165 4.340 0.000 0.000 0.210 25 L C 2.347 179.210 176.870 -0.011 0.000 1.076 25 L CA 1.858 56.686 54.840 -0.020 0.000 0.749 25 L CB -1.204 40.843 42.059 -0.019 0.000 0.893 25 L HN 0.433 nan 8.230 nan 0.000 0.432 26 Q N -0.938 118.857 119.800 -0.007 0.000 2.084 26 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 26 Q C 2.121 178.122 176.000 0.001 0.000 0.978 26 Q CA 1.856 57.658 55.803 -0.002 0.000 0.844 26 Q CB -0.210 28.528 28.738 0.001 0.000 0.898 26 Q HN 0.648 nan 8.270 nan 0.000 0.426 27 A N 1.338 124.159 122.820 0.002 0.000 1.902 27 A HA -0.223 4.097 4.320 0.000 0.000 0.217 27 A C 2.140 179.725 177.584 0.002 0.000 1.181 27 A CA 1.536 53.577 52.037 0.007 0.000 0.623 27 A CB -0.702 18.303 19.000 0.010 0.000 0.818 27 A HN 0.437 nan 8.150 nan 0.000 0.443 28 R N -0.317 120.179 120.500 -0.006 0.000 2.073 28 R HA -0.199 4.141 4.340 0.000 0.000 0.234 28 R C 2.347 178.643 176.300 -0.007 0.000 1.134 28 R CA 1.955 58.049 56.100 -0.009 0.000 0.952 28 R CB -0.393 29.897 30.300 -0.016 0.000 0.850 28 R HN 0.709 nan 8.270 nan 0.000 0.433 29 Q N 0.084 119.880 119.800 -0.006 0.000 2.096 29 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 29 Q C 2.234 178.234 176.000 -0.001 0.000 0.982 29 Q CA 1.804 57.605 55.803 -0.004 0.000 0.850 29 Q CB -0.131 28.605 28.738 -0.003 0.000 0.901 29 Q HN 0.456 nan 8.270 nan 0.000 0.422 30 I N -0.181 120.391 120.570 0.003 0.000 2.252 30 I HA -0.234 3.936 4.170 0.000 0.000 0.245 30 I C 2.210 178.332 176.117 0.007 0.000 1.102 30 I CA 0.686 61.991 61.300 0.009 0.000 1.385 30 I CB -0.180 37.830 38.000 0.015 0.000 1.064 30 I HN 0.041 nan 8.210 nan 0.000 0.414 31 V N 1.195 121.110 119.914 0.002 0.000 2.287 31 V HA -0.288 3.832 4.120 0.000 0.000 0.248 31 V C 2.392 178.481 176.094 -0.008 0.000 1.053 31 V CA 1.797 64.093 62.300 -0.007 0.000 1.027 31 V CB -0.439 31.375 31.823 -0.015 0.000 0.646 31 V HN 0.362 nan 8.190 nan 0.000 0.447 32 L N -0.587 120.630 121.223 -0.012 0.000 2.083 32 L HA -0.230 4.110 4.340 0.000 0.000 0.209 32 L C 2.661 179.523 176.870 -0.013 0.000 1.083 32 L CA 1.641 56.469 54.840 -0.020 0.000 0.752 32 L CB -0.578 41.468 42.059 -0.022 0.000 0.899 32 L HN 0.415 nan 8.230 nan 0.000 0.433 33 Q N -0.896 118.903 119.800 -0.001 0.000 2.187 33 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 33 Q C 2.160 178.175 176.000 0.025 0.000 0.957 33 Q CA 0.800 56.609 55.803 0.009 0.000 0.857 33 Q CB 0.060 28.804 28.738 0.009 0.000 0.929 33 Q HN 0.507 nan 8.270 nan 0.000 0.453 34 Q N 0.458 120.274 119.800 0.025 0.000 2.204 34 Q HA 0.038 4.378 4.340 0.000 0.000 0.198 34 Q C 1.308 177.340 176.000 0.053 0.000 0.946 34 Q CA 0.560 56.385 55.803 0.038 0.000 0.859 34 Q CB 0.206 28.963 28.738 0.032 0.000 0.946 34 Q HN 0.258 nan 8.270 nan 0.000 0.474 35 S N -0.502 115.222 115.700 0.040 0.000 2.645 35 S HA 0.341 4.811 4.470 0.000 0.000 0.266 35 S C -0.644 174.019 174.600 0.104 0.000 1.258 35 S CA -0.653 57.581 58.200 0.056 0.000 0.990 35 S CB 0.885 64.093 63.200 0.014 0.000 0.967 35 S HN 0.196 nan 8.310 nan 0.000 0.556 36 Y N 1.847 122.130 120.300 -0.029 0.000 2.350 36 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 36 Y C -2.558 173.292 175.900 -0.083 0.000 0.961 36 Y CA -2.270 55.802 58.100 -0.046 0.000 1.100 36 Y CB 1.949 40.387 38.460 -0.037 0.000 1.179 36 Y HN 0.566 nan 8.280 nan 0.000 0.454 37 P HA 0.195 nan 4.420 nan 0.000 0.271 37 P C -1.266 175.806 177.300 -0.381 0.000 1.216 37 P CA 0.131 62.981 63.100 -0.418 0.000 0.776 37 P CB 1.946 33.397 31.700 -0.416 0.000 0.881 38 V N 4.372 124.027 119.914 -0.431 0.000 2.841 38 V HA 0.477 4.597 4.120 0.000 0.000 0.310 38 V C -0.042 175.811 176.094 -0.402 0.000 1.090 38 V CA -0.736 61.306 62.300 -0.430 0.000 0.930 38 V CB 2.470 33.873 31.823 -0.701 0.000 1.014 38 V HN 0.534 nan 8.190 nan 0.000 0.425 39 I N 4.207 124.690 120.570 -0.144 0.000 2.478 39 I HA 0.638 4.808 4.170 0.000 0.000 0.287 39 I C -0.839 175.379 176.117 0.168 0.000 1.042 39 I CA -0.096 61.221 61.300 0.029 0.000 1.067 39 I CB 1.584 39.604 38.000 0.033 0.000 1.233 39 I HN 0.933 nan 8.210 nan 0.000 0.431 40 Q N 5.769 125.759 119.800 0.318 0.000 2.379 40 Q HA 0.386 4.726 4.340 0.000 0.000 0.278 40 Q C -1.368 174.858 176.000 0.376 0.000 1.068 40 Q CA -0.939 55.082 55.803 0.363 0.000 0.816 40 Q CB 1.933 30.853 28.738 0.304 0.000 1.387 40 Q HN 0.672 nan 8.270 nan 0.000 0.413 41 Q N 1.204 121.152 119.800 0.245 0.000 2.330 41 Q HA 0.104 4.444 4.340 0.000 0.000 0.279 41 Q C -0.555 175.449 176.000 0.006 0.000 1.024 41 Q CA 0.133 55.852 55.803 -0.140 0.000 0.900 41 Q CB 1.084 29.669 28.738 -0.255 0.000 1.221 41 Q HN 0.708 nan 8.270 nan 0.000 0.396 42 V N 2.967 122.879 119.914 -0.004 0.000 2.908 42 V HA 0.190 4.310 4.120 0.000 0.000 0.240 42 V C 0.188 176.301 176.094 0.032 0.000 1.117 42 V CA 0.963 63.301 62.300 0.064 0.000 1.133 42 V CB 0.420 32.322 31.823 0.130 0.000 0.857 42 V HN 0.926 nan 8.190 nan 0.000 0.478 43 E N -1.072 119.134 120.200 0.009 0.000 2.388 43 E HA 0.407 4.757 4.350 0.000 0.000 0.282 43 E C -1.654 174.924 176.600 -0.037 0.000 1.026 43 E CA -0.345 56.066 56.400 0.019 0.000 0.820 43 E CB 2.219 31.984 29.700 0.109 0.000 1.226 43 E HN 0.158 nan 8.360 nan 0.000 0.432 44 T N 2.562 117.025 114.554 -0.150 0.000 2.912 44 T HA 0.495 4.845 4.350 0.000 0.000 0.299 44 T C -1.296 173.124 174.700 -0.467 0.000 1.052 44 T CA -0.626 61.282 62.100 -0.319 0.000 0.996 44 T CB 1.747 70.492 68.868 -0.206 0.000 1.070 44 T HN 0.458 nan 8.240 nan 0.000 0.465 45 Q N 0.788 120.095 119.800 -0.821 0.000 2.353 45 Q HA 0.581 4.921 4.340 0.000 0.000 0.275 45 Q C -1.662 174.061 176.000 -0.462 0.000 1.029 45 Q CA -0.603 54.835 55.803 -0.607 0.000 0.848 45 Q CB 2.140 30.471 28.738 -0.678 0.000 1.390 45 Q HN 0.646 nan 8.270 nan 0.000 0.401 46 T N 3.615 118.050 114.554 -0.199 0.000 2.824 46 T HA 0.772 5.122 4.350 0.000 0.000 0.282 46 T C -1.219 173.481 174.700 -0.000 0.000 0.993 46 T CA -0.371 61.624 62.100 -0.175 0.000 0.967 46 T CB 0.358 69.131 68.868 -0.157 0.000 0.960 46 T HN 0.458 nan 8.240 nan 0.000 0.441 47 F N -0.206 119.635 119.950 -0.181 0.000 2.779 47 F HA 0.732 5.259 4.527 0.000 0.000 0.316 47 F C -1.594 174.172 175.800 -0.057 0.000 1.164 47 F CA -1.319 56.641 58.000 -0.068 0.000 0.924 47 F CB 1.146 40.170 39.000 0.039 0.000 1.348 47 F HN 0.300 nan 8.300 nan 0.000 0.467 48 D N 2.288 122.769 120.400 0.135 0.000 2.349 48 D HA 0.366 5.006 4.640 0.000 0.000 0.232 48 D C -1.890 174.563 176.300 0.256 0.000 1.071 48 D CA -2.615 51.420 54.000 0.059 0.000 0.832 48 D CB 2.241 43.096 40.800 0.090 0.000 1.086 48 D HN 0.323 nan 8.370 nan 0.000 0.504 49 P HA -0.078 nan 4.420 nan 0.000 0.228 49 P C 0.882 178.303 177.300 0.203 0.000 1.151 49 P CA 0.417 63.682 63.100 0.275 0.000 0.770 49 P CB 0.262 31.981 31.700 0.031 0.000 0.786 50 A N -0.095 122.832 122.820 0.179 0.000 2.066 50 A HA -0.111 4.209 4.320 0.000 0.000 0.218 50 A C 2.067 179.724 177.584 0.121 0.000 1.157 50 A CA 1.139 53.267 52.037 0.151 0.000 0.670 50 A CB -0.738 18.347 19.000 0.142 0.000 0.804 50 A HN 0.144 nan 8.150 nan 0.000 0.453 51 N N -1.019 117.763 118.700 0.138 0.000 2.349 51 N HA 0.081 4.821 4.740 0.000 0.000 0.180 51 N C 0.753 176.303 175.510 0.066 0.000 1.024 51 N CA 0.655 53.766 53.050 0.102 0.000 0.869 51 N CB 0.114 38.673 38.487 0.119 0.000 1.022 51 N HN 0.517 nan 8.380 nan 0.000 0.433 52 R N -0.175 120.386 120.500 0.101 0.000 2.561 52 R HA 0.231 4.571 4.340 0.000 0.000 0.266 52 R C -0.682 175.617 176.300 -0.001 0.000 1.091 52 R CA -0.044 56.021 56.100 -0.058 0.000 0.927 52 R CB 0.888 31.046 30.300 -0.236 0.000 1.240 52 R HN 0.098 nan 8.270 nan 0.000 0.449 53 S N 1.073 116.745 115.700 -0.048 0.000 2.733 53 S HA 0.209 4.679 4.470 0.000 0.000 0.247 53 S C -0.230 174.458 174.600 0.148 0.000 1.043 53 S CA -0.233 58.068 58.200 0.169 0.000 1.066 53 S CB 0.826 64.150 63.200 0.207 0.000 1.045 53 S HN 0.164 nan 8.310 nan 0.000 0.586 54 V N 2.710 122.496 119.914 -0.212 0.000 2.417 54 V HA 0.644 4.764 4.120 0.000 0.000 0.291 54 V C -1.338 174.451 176.094 -0.508 0.000 1.024 54 V CA -0.552 61.636 62.300 -0.186 0.000 0.861 54 V CB 0.963 32.686 31.823 -0.167 0.000 0.985 54 V HN 0.405 nan 8.190 nan 0.000 0.436 55 F N 2.084 121.972 119.950 -0.103 0.000 2.556 55 F HA 0.473 5.000 4.527 0.000 0.000 0.314 55 F C -0.071 175.650 175.800 -0.133 0.000 1.106 55 F CA -0.836 57.101 58.000 -0.104 0.000 0.911 55 F CB 1.919 40.883 39.000 -0.060 0.000 1.190 55 F HN 0.386 nan 8.300 nan 0.000 0.448 56 D N 3.171 123.592 120.400 0.034 0.000 2.427 56 D HA 0.360 5.000 4.640 0.000 0.000 0.226 56 D C -0.966 175.335 176.300 0.002 0.000 1.076 56 D CA -0.069 53.915 54.000 -0.027 0.000 0.849 56 D CB 1.428 42.189 40.800 -0.065 0.000 1.052 56 D HN 0.198 nan 8.370 nan 0.000 0.515 57 V N 3.308 123.197 119.914 -0.042 0.000 2.546 57 V HA 0.293 4.413 4.120 0.000 0.000 0.284 57 V C 0.796 176.850 176.094 -0.067 0.000 1.050 57 V CA -0.331 61.950 62.300 -0.032 0.000 0.981 57 V CB 1.665 33.432 31.823 -0.093 0.000 0.990 57 V HN 0.503 nan 8.190 nan 0.000 0.474 58 T N 6.750 121.288 114.554 -0.025 0.000 2.929 58 T HA 0.359 4.709 4.350 0.000 0.000 0.331 58 T C -2.367 172.336 174.700 0.006 0.000 1.120 58 T CA -0.901 61.184 62.100 -0.026 0.000 0.973 58 T CB 0.987 69.847 68.868 -0.013 0.000 1.036 58 T HN 0.481 nan 8.240 nan 0.000 0.502 59 P HA 0.310 nan 4.420 nan 0.000 0.269 59 P C -0.535 176.822 177.300 0.095 0.000 1.215 59 P CA -0.435 62.743 63.100 0.129 0.000 0.780 59 P CB 0.459 32.330 31.700 0.285 0.000 0.898 60 A N 2.293 125.164 122.820 0.085 0.000 2.388 60 A HA 0.221 4.541 4.320 0.000 0.000 0.257 60 A C 0.143 177.708 177.584 -0.032 0.000 1.095 60 A CA -0.275 51.767 52.037 0.009 0.000 0.791 60 A CB -0.289 18.697 19.000 -0.025 0.000 1.029 60 A HN 0.464 nan 8.150 nan 0.000 0.489 61 N N 1.207 119.885 118.700 -0.036 0.000 2.602 61 N HA 0.427 5.167 4.740 0.000 0.000 0.238 61 N C -1.246 174.206 175.510 -0.097 0.000 1.084 61 N CA 0.172 53.197 53.050 -0.041 0.000 0.952 61 N CB 0.899 39.382 38.487 -0.007 0.000 1.244 61 N HN 0.307 nan 8.380 nan 0.000 0.512 62 V N 0.319 120.114 119.914 -0.198 0.000 2.711 62 V HA 0.624 4.744 4.120 0.000 0.000 0.304 62 V C 0.829 176.783 176.094 -0.234 0.000 1.097 62 V CA -0.657 61.487 62.300 -0.260 0.000 0.906 62 V CB 1.329 32.865 31.823 -0.479 0.000 1.015 62 V HN 0.783 nan 8.190 nan 0.000 0.427 63 G N 4.905 113.656 108.800 -0.083 0.000 2.582 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 63 G C -0.121 174.770 174.900 -0.015 0.000 1.300 63 G CA 0.481 45.563 45.100 -0.030 0.000 0.959 63 G HN 0.842 nan 8.290 nan 0.000 0.548 64 I N 0.653 121.237 120.570 0.023 0.000 2.325 64 I HA 0.354 4.524 4.170 0.000 0.000 0.291 64 I C 0.457 176.609 176.117 0.059 0.000 1.019 64 I CA -0.637 60.677 61.300 0.024 0.000 1.302 64 I CB 1.459 39.464 38.000 0.007 0.000 1.401 64 I HN 0.302 nan 8.210 nan 0.000 0.485 65 V N 7.597 127.519 119.914 0.013 0.000 2.432 65 V HA 0.171 4.291 4.120 0.000 0.000 0.275 65 V C 0.809 176.840 176.094 -0.104 0.000 1.043 65 V CA -0.304 61.967 62.300 -0.047 0.000 0.925 65 V CB 1.230 32.987 31.823 -0.110 0.000 0.985 65 V HN 0.743 nan 8.190 nan 0.000 0.466 66 K N 2.789 123.127 120.400 -0.104 0.000 2.308 66 K HA 0.484 4.804 4.320 0.000 0.000 0.197 66 K C 0.801 177.299 176.600 -0.169 0.000 1.049 66 K CA 0.705 56.970 56.287 -0.037 0.000 0.991 66 K CB 0.670 33.236 32.500 0.109 0.000 0.836 66 K HN 0.934 nan 8.250 nan 0.000 0.500 67 G N -0.167 108.304 108.800 -0.549 0.000 2.315 67 G HA2 0.342 4.302 3.960 0.000 0.000 0.294 67 G HA3 0.342 4.302 3.960 0.000 0.000 0.294 67 G C -1.952 172.068 174.900 -1.467 0.000 1.300 67 G CA -1.062 43.357 45.100 -1.136 0.000 0.843 67 G HN -0.013 nan 8.290 nan 0.000 0.527 68 F N -0.514 118.848 119.950 -0.979 0.000 2.547 68 F HA 0.673 5.200 4.527 0.000 0.000 0.316 68 F C -0.220 175.470 175.800 -0.183 0.000 1.121 68 F CA -0.848 56.922 58.000 -0.383 0.000 0.911 68 F CB 2.353 41.227 39.000 -0.210 0.000 1.179 68 F HN 0.423 nan 8.300 nan 0.000 0.443 69 L N 4.372 125.867 121.223 0.453 0.000 2.272 69 L HA 0.719 5.059 4.340 0.000 0.000 0.289 69 L C -1.049 176.159 176.870 0.563 0.000 1.032 69 L CA -0.516 54.716 54.840 0.653 0.000 0.810 69 L CB 1.146 43.626 42.059 0.700 0.000 1.205 69 L HN 0.409 nan 8.230 nan 0.000 0.422 70 V N 5.642 125.848 119.914 0.488 0.000 2.357 70 V HA 0.391 4.511 4.120 0.000 0.000 0.284 70 V C 0.057 176.313 176.094 0.270 0.000 1.018 70 V CA -0.822 61.698 62.300 0.366 0.000 0.841 70 V CB 1.170 33.144 31.823 0.252 0.000 0.991 70 V HN 0.722 nan 8.190 nan 0.000 0.437 71 K N 4.286 124.756 120.400 0.117 0.000 2.201 71 K HA 0.676 4.996 4.320 0.000 0.000 0.278 71 K C -1.326 175.241 176.600 -0.054 0.000 1.027 71 K CA -0.343 55.726 56.287 -0.364 0.000 0.909 71 K CB 1.484 33.838 32.500 -0.244 0.000 1.062 71 K HN 0.498 nan 8.250 nan 0.000 0.465 72 V N 3.667 123.533 119.914 -0.080 0.000 2.577 72 V HA 0.334 4.454 4.120 0.000 0.000 0.303 72 V C -0.286 175.824 176.094 0.027 0.000 1.042 72 V CA -0.827 61.538 62.300 0.108 0.000 0.872 72 V CB 1.642 33.659 31.823 0.323 0.000 0.998 72 V HN 1.022 nan 8.190 nan 0.000 0.423 73 T N 1.374 115.930 114.554 0.003 0.000 2.924 73 T HA 0.977 5.327 4.350 0.000 0.000 0.291 73 T C -0.465 174.234 174.700 -0.002 0.000 1.045 73 T CA -0.447 61.657 62.100 0.007 0.000 1.015 73 T CB 2.365 71.227 68.868 -0.010 0.000 1.103 73 T HN 1.450 nan 8.240 nan 0.000 0.496 74 A N 0.362 123.217 122.820 0.057 0.000 2.612 74 A HA 0.897 5.217 4.320 0.000 0.000 0.293 74 A C -1.110 176.552 177.584 0.130 0.000 1.075 74 A CA -0.731 51.368 52.037 0.103 0.000 0.680 74 A CB 1.095 20.261 19.000 0.277 0.000 1.279 74 A HN 1.732 nan 8.150 nan 0.000 0.411 75 A N 0.991 123.897 122.820 0.142 0.000 2.330 75 A HA 0.798 5.118 4.320 0.000 0.000 0.313 75 A C -0.908 176.751 177.584 0.124 0.000 1.124 75 A CA -0.293 51.802 52.037 0.097 0.000 0.774 75 A CB 0.517 19.544 19.000 0.045 0.000 1.198 75 A HN 0.797 nan 8.150 nan 0.000 0.465 76 I N 1.592 122.184 120.570 0.037 0.000 2.545 76 I HA 0.427 4.597 4.170 0.000 0.000 0.292 76 I C -0.327 175.711 176.117 -0.131 0.000 1.040 76 I CA -0.291 60.973 61.300 -0.059 0.000 1.068 76 I CB 2.732 40.669 38.000 -0.104 0.000 1.251 76 I HN 0.578 nan 8.210 nan 0.000 0.424 77 T N 4.003 118.458 114.554 -0.165 0.000 2.807 77 T HA 0.274 4.624 4.350 0.000 0.000 0.279 77 T C -0.396 174.150 174.700 -0.257 0.000 0.993 77 T CA -0.602 61.396 62.100 -0.171 0.000 0.970 77 T CB 1.150 69.957 68.868 -0.101 0.000 0.950 77 T HN 0.416 nan 8.240 nan 0.000 0.441 78 N N 2.758 121.318 118.700 -0.234 0.000 2.485 78 N HA 0.189 4.929 4.740 0.000 0.000 0.243 78 N C -0.015 175.414 175.510 -0.135 0.000 0.987 78 N CA -0.518 52.390 53.050 -0.237 0.000 0.940 78 N CB 0.407 38.760 38.487 -0.224 0.000 1.122 78 N HN 0.368 nan 8.380 nan 0.000 0.509 79 N N 1.505 120.133 118.700 -0.119 0.000 2.276 79 N HA -0.039 4.701 4.740 0.000 0.000 0.212 79 N C -0.317 175.163 175.510 -0.050 0.000 1.127 79 N CA -0.111 52.893 53.050 -0.076 0.000 0.834 79 N CB -0.188 38.252 38.487 -0.079 0.000 1.014 79 N HN 0.654 nan 8.380 nan 0.000 0.491 80 H N 0.320 119.324 119.070 -0.109 0.000 2.871 80 H HA 0.195 4.751 4.556 0.000 0.000 0.355 80 H C 1.325 176.615 175.328 -0.063 0.000 1.092 80 H CA 0.390 56.389 56.048 -0.082 0.000 1.420 80 H CB 1.093 30.805 29.762 -0.084 0.000 1.400 80 H HN 0.131 nan 8.280 nan 0.000 0.604 81 A N 2.573 125.185 122.820 -0.346 0.000 1.969 81 A HA -0.125 4.195 4.320 0.000 0.000 0.218 81 A C 1.866 179.464 177.584 0.024 0.000 1.169 81 A CA 2.165 54.114 52.037 -0.146 0.000 0.635 81 A CB -0.452 18.425 19.000 -0.203 0.000 0.810 81 A HN 0.889 nan 8.150 nan 0.000 0.445 82 T N -5.197 109.500 114.554 0.237 0.000 3.074 82 T HA 0.178 4.528 4.350 0.000 0.000 0.258 82 T C 0.158 174.938 174.700 0.134 0.000 0.891 82 T CA -0.262 61.939 62.100 0.169 0.000 0.867 82 T CB 0.119 69.056 68.868 0.116 0.000 1.261 82 T HN 0.199 nan 8.240 nan 0.000 0.537 83 E N 1.739 122.025 120.200 0.143 0.000 2.242 83 E HA 0.744 5.094 4.350 0.000 0.000 0.275 83 E C -0.187 176.326 176.600 -0.146 0.000 1.002 83 E CA -0.421 55.889 56.400 -0.150 0.000 0.841 83 E CB 1.937 31.365 29.700 -0.453 0.000 1.109 83 E HN 0.538 nan 8.360 nan 0.000 0.394 84 A N 1.680 124.436 122.820 -0.107 0.000 2.247 84 A HA 0.685 5.005 4.320 0.000 0.000 0.313 84 A C -0.114 177.417 177.584 -0.089 0.000 1.109 84 A CA -0.546 51.439 52.037 -0.087 0.000 0.890 84 A CB 0.745 19.716 19.000 -0.047 0.000 1.239 84 A HN 0.400 nan 8.150 nan 0.000 0.506 85 V N -4.012 115.867 119.914 -0.059 0.000 3.007 85 V HA 0.936 5.056 4.120 0.000 0.000 0.311 85 V C -0.224 175.955 176.094 0.142 0.000 1.120 85 V CA -0.332 61.982 62.300 0.024 0.000 0.980 85 V CB 1.098 32.933 31.823 0.019 0.000 1.033 85 V HN 1.856 nan 8.190 nan 0.000 0.429 86 A N 2.770 125.727 122.820 0.228 0.000 2.413 86 A HA 0.856 5.176 4.320 0.000 0.000 0.307 86 A C -0.549 177.159 177.584 0.207 0.000 1.087 86 A CA -0.979 51.203 52.037 0.240 0.000 0.750 86 A CB 1.456 20.516 19.000 0.099 0.000 1.296 86 A HN 1.082 nan 8.150 nan 0.000 0.423 87 L N 1.833 123.075 121.223 0.031 0.000 2.514 87 L HA 0.151 4.491 4.340 0.000 0.000 0.280 87 L C 1.488 178.262 176.870 -0.160 0.000 1.223 87 L CA 0.104 54.764 54.840 -0.301 0.000 0.864 87 L CB 0.508 42.420 42.059 -0.243 0.000 1.118 87 L HN 0.997 nan 8.230 nan 0.000 0.494 88 T N -2.003 112.428 114.554 -0.206 0.000 2.770 88 T HA 0.091 4.441 4.350 0.000 0.000 0.281 88 T C 0.741 175.359 174.700 -0.137 0.000 0.981 88 T CA -0.792 61.203 62.100 -0.174 0.000 0.955 88 T CB 0.793 69.523 68.868 -0.230 0.000 1.060 88 T HN 0.503 nan 8.240 nan 0.000 0.531 89 D N -0.242 120.050 120.400 -0.180 0.000 2.178 89 D HA -0.011 4.629 4.640 0.000 0.000 0.201 89 D C 1.520 177.976 176.300 0.261 0.000 0.980 89 D CA 1.042 55.031 54.000 -0.017 0.000 0.842 89 D CB -0.221 40.523 40.800 -0.093 0.000 0.948 89 D HN 0.468 nan 8.370 nan 0.000 0.472 90 F N 0.195 120.082 119.950 -0.104 0.000 2.473 90 F HA 0.242 4.769 4.527 0.000 0.000 0.294 90 F C 2.200 177.953 175.800 -0.079 0.000 1.103 90 F CA 0.430 58.405 58.000 -0.041 0.000 1.442 90 F CB -0.944 38.008 39.000 -0.080 0.000 1.097 90 F HN -0.020 nan 8.300 nan 0.000 0.547 91 G N 2.642 111.468 108.800 0.043 0.000 2.685 91 G HA2 -0.341 3.619 3.960 0.000 0.000 0.329 91 G HA3 -0.341 3.619 3.960 0.000 0.000 0.329 91 G C -1.111 173.763 174.900 -0.045 0.000 1.271 91 G CA 0.577 45.618 45.100 -0.098 0.000 1.003 91 G HN 0.210 nan 8.290 nan 0.000 0.549 92 P HA 0.044 nan 4.420 nan 0.000 0.225 92 P C 1.660 178.971 177.300 0.018 0.000 1.148 92 P CA 2.315 65.422 63.100 0.010 0.000 0.779 92 P CB -0.379 31.320 31.700 -0.002 0.000 0.780 93 A N 0.181 122.970 122.820 -0.052 0.000 2.121 93 A HA -0.115 4.205 4.320 0.000 0.000 0.218 93 A C 1.878 179.594 177.584 0.221 0.000 1.154 93 A CA 1.107 53.111 52.037 -0.055 0.000 0.679 93 A CB -1.032 17.830 19.000 -0.229 0.000 0.795 93 A HN 0.127 nan 8.150 nan 0.000 0.458 94 N N -0.361 118.467 118.700 0.213 0.000 2.314 94 N HA 0.174 4.914 4.740 0.000 0.000 0.200 94 N C 1.103 176.754 175.510 0.235 0.000 1.135 94 N CA 0.099 53.296 53.050 0.246 0.000 0.835 94 N CB 0.030 38.646 38.487 0.214 0.000 0.989 94 N HN 0.482 nan 8.380 nan 0.000 0.478 95 L N -0.296 121.098 121.223 0.285 0.000 2.141 95 L HA -0.012 4.328 4.340 0.000 0.000 0.209 95 L C 0.327 177.374 176.870 0.295 0.000 1.094 95 L CA 0.805 55.844 54.840 0.331 0.000 0.763 95 L CB 0.193 42.469 42.059 0.363 0.000 0.908 95 L HN -0.116 nan 8.230 nan 0.000 0.437 96 V N 0.001 120.011 119.914 0.161 0.000 2.370 96 V HA 0.121 4.241 4.120 0.000 0.000 0.283 96 V C 0.557 176.557 176.094 -0.157 0.000 1.023 96 V CA -0.525 61.645 62.300 -0.216 0.000 0.857 96 V CB 1.677 33.067 31.823 -0.722 0.000 0.985 96 V HN 0.183 nan 8.190 nan 0.000 0.443 97 Q N 3.570 123.290 119.800 -0.134 0.000 2.123 97 Q HA 0.200 4.540 4.340 0.000 0.000 0.196 97 Q C 0.453 176.361 176.000 -0.153 0.000 0.958 97 Q CA 1.020 56.786 55.803 -0.061 0.000 0.841 97 Q CB 0.440 29.178 28.738 0.000 0.000 0.915 97 Q HN 0.613 nan 8.270 nan 0.000 0.455 98 R N -0.758 119.601 120.500 -0.235 0.000 2.707 98 R HA 0.617 4.957 4.340 0.000 0.000 0.272 98 R C -1.398 174.710 176.300 -0.320 0.000 1.011 98 R CA -0.484 55.467 56.100 -0.248 0.000 0.893 98 R CB 2.376 32.580 30.300 -0.160 0.000 1.233 98 R HN -0.181 nan 8.270 nan 0.000 0.464 99 V N 3.217 122.951 119.914 -0.301 0.000 2.686 99 V HA 0.577 4.697 4.120 0.000 0.000 0.306 99 V C -1.029 174.932 176.094 -0.221 0.000 1.065 99 V CA -0.742 61.376 62.300 -0.303 0.000 0.894 99 V CB 2.083 33.694 31.823 -0.354 0.000 1.004 99 V HN 0.534 nan 8.190 nan 0.000 0.424 100 I N 4.685 125.145 120.570 -0.184 0.000 2.569 100 I HA 0.491 4.661 4.170 0.000 0.000 0.290 100 I C -1.162 174.872 176.117 -0.139 0.000 1.088 100 I CA -0.524 60.672 61.300 -0.174 0.000 1.047 100 I CB 1.972 39.884 38.000 -0.148 0.000 1.237 100 I HN 0.638 nan 8.210 nan 0.000 0.421 101 Y N 6.101 126.217 120.300 -0.307 0.000 2.393 101 Y HA 0.715 5.265 4.550 0.000 0.000 0.341 101 Y C -1.732 173.996 175.900 -0.287 0.000 0.988 101 Y CA -0.849 57.108 58.100 -0.238 0.000 1.078 101 Y CB 1.348 39.678 38.460 -0.217 0.000 1.203 101 Y HN 0.464 nan 8.280 nan 0.000 0.453 102 Y N 4.126 123.870 120.300 -0.928 0.000 2.425 102 Y HA 0.305 4.855 4.550 0.000 0.000 0.344 102 Y C -0.247 175.086 175.900 -0.945 0.000 0.969 102 Y CA -1.179 56.559 58.100 -0.603 0.000 1.052 102 Y CB 1.310 39.578 38.460 -0.320 0.000 1.215 102 Y HN 0.715 nan 8.280 nan 0.000 0.451 103 D N 2.271 122.522 120.400 -0.249 0.000 2.478 103 D HA 0.252 4.892 4.640 0.000 0.000 0.269 103 D C -2.194 174.098 176.300 -0.013 0.000 1.232 103 D CA -2.227 51.724 54.000 -0.082 0.000 1.059 103 D CB 0.241 41.178 40.800 0.228 0.000 1.104 103 D HN 0.164 nan 8.370 nan 0.000 0.566 104 P HA -0.069 nan 4.420 nan 0.000 0.221 104 P C 0.075 177.392 177.300 0.029 0.000 1.145 104 P CA 1.061 64.176 63.100 0.026 0.000 0.795 104 P CB 0.098 31.826 31.700 0.046 0.000 0.775 105 D N -1.993 118.442 120.400 0.059 0.000 2.328 105 D HA 0.034 4.674 4.640 0.000 0.000 0.221 105 D C 0.386 176.718 176.300 0.055 0.000 1.072 105 D CA 0.100 54.132 54.000 0.054 0.000 0.850 105 D CB -0.659 40.183 40.800 0.070 0.000 0.922 105 D HN 0.005 nan 8.370 nan 0.000 0.516 106 N N 1.099 119.831 118.700 0.054 0.000 2.741 106 N HA -0.228 4.512 4.740 0.000 0.000 0.250 106 N C -0.324 175.302 175.510 0.194 0.000 1.115 106 N CA 0.454 53.549 53.050 0.076 0.000 0.724 106 N CB -0.911 37.569 38.487 -0.011 0.000 1.090 106 N HN 0.165 nan 8.380 nan 0.000 0.558 107 Q N 1.047 120.958 119.800 0.184 0.000 2.279 107 Q HA 0.301 4.641 4.340 0.000 0.000 0.256 107 Q C -0.124 176.005 176.000 0.215 0.000 0.937 107 Q CA -0.288 55.618 55.803 0.172 0.000 0.933 107 Q CB 0.752 29.566 28.738 0.127 0.000 1.189 107 Q HN 0.300 nan 8.270 nan 0.000 0.417 108 R N 3.953 124.503 120.500 0.083 0.000 2.438 108 R HA 0.191 4.531 4.340 0.000 0.000 0.287 108 R C -0.088 176.216 176.300 0.007 0.000 1.077 108 R CA 0.069 56.076 56.100 -0.154 0.000 1.034 108 R CB 0.423 30.537 30.300 -0.309 0.000 0.993 108 R HN 0.885 nan 8.270 nan 0.000 0.459 109 H N 0.905 119.915 119.070 -0.100 0.000 4.661 109 H HA 0.147 4.703 4.556 0.000 0.000 0.141 109 H C 0.059 175.294 175.328 -0.156 0.000 1.436 109 H CA -0.458 55.559 56.048 -0.052 0.000 1.052 109 H CB 0.142 29.950 29.762 0.076 0.000 1.383 109 H HN 0.434 nan 8.280 nan 0.000 0.422 110 T N 1.378 115.923 114.554 -0.014 0.000 2.940 110 T HA 0.087 4.437 4.350 0.000 0.000 0.309 110 T C 0.085 174.698 174.700 -0.144 0.000 1.056 110 T CA 0.522 62.531 62.100 -0.152 0.000 1.137 110 T CB 0.316 69.054 68.868 -0.217 0.000 0.976 110 T HN 0.419 nan 8.240 nan 0.000 0.547 111 E N 1.773 121.892 120.200 -0.135 0.000 2.448 111 E HA 0.440 4.790 4.350 0.000 0.000 0.288 111 E C -0.870 175.670 176.600 -0.101 0.000 0.936 111 E CA -0.493 55.829 56.400 -0.129 0.000 0.809 111 E CB 1.036 30.670 29.700 -0.110 0.000 1.408 111 E HN 0.584 nan 8.360 nan 0.000 0.393 112 T N 1.165 115.630 114.554 -0.147 0.000 2.665 112 T HA 0.469 4.819 4.350 0.000 0.000 0.303 112 T C -0.993 173.550 174.700 -0.261 0.000 1.334 112 T CA -0.159 61.847 62.100 -0.157 0.000 1.011 112 T CB 1.010 69.840 68.868 -0.063 0.000 1.573 112 T HN 0.459 nan 8.240 nan 0.000 0.492 113 S N 0.014 115.476 115.700 -0.396 0.000 2.617 113 S HA 0.486 4.956 4.470 0.000 0.000 0.269 113 S C 1.638 175.943 174.600 -0.491 0.000 1.292 113 S CA 0.046 57.939 58.200 -0.512 0.000 1.010 113 S CB 0.880 63.516 63.200 -0.939 0.000 0.944 113 S HN 1.079 nan 8.310 nan 0.000 0.536 114 G N 1.218 109.807 108.800 -0.353 0.000 2.440 114 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 114 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 114 G C 1.326 176.208 174.900 -0.029 0.000 1.154 114 G CA 0.807 45.766 45.100 -0.234 0.000 0.767 114 G HN 0.961 nan 8.290 nan 0.000 0.552 115 W N 0.203 121.460 121.300 -0.072 0.000 2.363 115 W HA -0.048 4.612 4.660 0.000 0.000 0.296 115 W C 1.801 178.014 176.519 -0.509 0.000 1.212 115 W CA 0.887 57.995 57.345 -0.396 0.000 1.260 115 W CB -1.087 28.101 29.460 -0.453 0.000 1.131 115 W HN 0.425 nan 8.180 nan 0.000 0.530 116 H N 1.164 119.804 119.070 -0.717 0.000 2.357 116 H HA -0.172 4.384 4.556 0.000 0.000 0.301 116 H C 2.359 177.557 175.328 -0.216 0.000 1.082 116 H CA 1.738 57.515 56.048 -0.452 0.000 1.342 116 H CB -0.068 29.227 29.762 -0.778 0.000 1.389 116 H HN 0.118 nan 8.280 nan 0.000 0.511 117 L N 0.964 121.952 121.223 -0.391 0.000 2.042 117 L HA -0.195 4.145 4.340 0.000 0.000 0.210 117 L C 2.554 179.321 176.870 -0.171 0.000 1.076 117 L CA 2.366 57.016 54.840 -0.318 0.000 0.749 117 L CB -1.066 40.871 42.059 -0.203 0.000 0.893 117 L HN 0.358 nan 8.230 nan 0.000 0.432 118 H N -1.004 117.979 119.070 -0.144 0.000 2.353 118 H HA -0.187 4.369 4.556 0.000 0.000 0.300 118 H C 1.915 177.216 175.328 -0.046 0.000 1.090 118 H CA 2.227 58.185 56.048 -0.151 0.000 1.327 118 H CB -0.564 29.080 29.762 -0.197 0.000 1.383 118 H HN 0.470 nan 8.280 nan 0.000 0.508 119 F N -0.762 119.069 119.950 -0.198 0.000 2.216 119 F HA -0.157 4.370 4.527 0.000 0.000 0.300 119 F C 2.524 178.251 175.800 -0.121 0.000 1.085 119 F CA 0.552 58.482 58.000 -0.116 0.000 1.326 119 F CB -0.036 38.938 39.000 -0.043 0.000 1.027 119 F HN 0.085 nan 8.300 nan 0.000 0.497 120 V N 0.259 120.163 119.914 -0.018 0.000 2.453 120 V HA -0.284 3.836 4.120 0.000 0.000 0.247 120 V C 1.645 177.679 176.094 -0.100 0.000 1.048 120 V CA 1.960 64.233 62.300 -0.044 0.000 1.049 120 V CB -0.780 30.956 31.823 -0.145 0.000 0.672 120 V HN 0.376 nan 8.190 nan 0.000 0.457 121 N N -0.266 118.283 118.700 -0.252 0.000 2.104 121 N HA -0.188 4.552 4.740 0.000 0.000 0.190 121 N C 1.833 177.202 175.510 -0.236 0.000 1.024 121 N CA 1.815 54.590 53.050 -0.459 0.000 0.853 121 N CB -0.212 37.572 38.487 -1.173 0.000 1.008 121 N HN 0.414 nan 8.380 nan 0.000 0.424 122 T N 0.567 115.019 114.554 -0.171 0.000 2.708 122 T HA -0.091 4.259 4.350 0.000 0.000 0.266 122 T C 2.062 176.733 174.700 -0.048 0.000 1.037 122 T CA 1.192 63.270 62.100 -0.037 0.000 1.146 122 T CB -0.326 68.500 68.868 -0.069 0.000 0.865 122 T HN 0.333 nan 8.240 nan 0.000 0.435 123 A N 1.913 124.712 122.820 -0.035 0.000 1.908 123 A HA -0.145 4.175 4.320 0.000 0.000 0.218 123 A C 2.264 179.841 177.584 -0.013 0.000 1.181 123 A CA 1.365 53.346 52.037 -0.093 0.000 0.627 123 A CB -0.323 18.564 19.000 -0.188 0.000 0.818 123 A HN 0.303 nan 8.150 nan 0.000 0.445 124 K N -0.583 119.814 120.400 -0.005 0.000 2.217 124 K HA -0.139 4.181 4.320 0.000 0.000 0.202 124 K C 2.120 178.704 176.600 -0.027 0.000 1.051 124 K CA 1.407 57.681 56.287 -0.023 0.000 0.952 124 K CB -0.200 32.259 32.500 -0.068 0.000 0.736 124 K HN 0.772 nan 8.250 nan 0.000 0.453 125 Q N -0.005 119.797 119.800 0.004 0.000 2.187 125 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 125 Q C 0.677 176.665 176.000 -0.019 0.000 0.957 125 Q CA 1.303 57.115 55.803 0.014 0.000 0.857 125 Q CB 0.270 29.069 28.738 0.102 0.000 0.929 125 Q HN 0.421 nan 8.270 nan 0.000 0.453 126 G N -0.564 108.219 108.800 -0.029 0.000 2.141 126 G HA2 -0.150 3.810 3.960 0.000 0.000 0.231 126 G HA3 -0.150 3.810 3.960 0.000 0.000 0.231 126 G C -0.058 174.802 174.900 -0.068 0.000 0.984 126 G CA 0.173 45.247 45.100 -0.043 0.000 0.660 126 G HN 0.840 nan 8.290 nan 0.000 0.525 127 A N -1.277 121.500 122.820 -0.072 0.000 2.586 127 A HA 0.790 5.110 4.320 0.000 0.000 0.291 127 A C -3.157 174.394 177.584 -0.056 0.000 1.062 127 A CA -0.746 51.241 52.037 -0.084 0.000 0.666 127 A CB 0.711 19.672 19.000 -0.066 0.000 1.281 127 A HN 0.156 nan 8.150 nan 0.000 0.421 128 P HA 0.131 nan 4.420 nan 0.000 0.258 128 P C -0.351 177.013 177.300 0.107 0.000 1.172 128 P CA 0.517 63.633 63.100 0.026 0.000 0.762 128 P CB -0.146 31.570 31.700 0.027 0.000 0.764 129 F N 5.764 125.720 119.950 0.010 0.000 2.580 129 F HA -0.069 4.458 4.527 0.000 0.000 0.398 129 F C 1.172 176.993 175.800 0.035 0.000 1.023 129 F CA 0.374 58.389 58.000 0.025 0.000 1.188 129 F CB -0.425 38.614 39.000 0.066 0.000 1.005 129 F HN 0.274 nan 8.300 nan 0.000 0.546 130 L N 3.576 124.441 121.223 -0.595 0.000 3.976 130 L HA -0.328 4.012 4.340 0.000 0.000 0.418 130 L C 0.655 177.375 176.870 -0.250 0.000 1.177 130 L CA 0.549 55.055 54.840 -0.557 0.000 0.968 130 L CB -2.382 39.195 42.059 -0.803 0.000 1.933 130 L HN 0.726 nan 8.230 nan 0.000 0.976 131 S N -1.843 113.775 115.700 -0.137 0.000 2.645 131 S HA 0.516 4.986 4.470 0.000 0.000 0.266 131 S C 0.323 174.875 174.600 -0.080 0.000 1.258 131 S CA -0.050 58.108 58.200 -0.070 0.000 0.990 131 S CB 2.185 65.370 63.200 -0.025 0.000 0.967 131 S HN 0.273 nan 8.310 nan 0.000 0.556 132 S N 1.430 117.099 115.700 -0.051 0.000 2.474 132 S HA 0.406 4.876 4.470 0.000 0.000 0.321 132 S C -0.357 174.222 174.600 -0.035 0.000 1.080 132 S CA -0.830 57.343 58.200 -0.045 0.000 1.106 132 S CB 0.004 63.190 63.200 -0.024 0.000 0.984 132 S HN 0.774 nan 8.310 nan 0.000 0.464 133 M N 5.882 125.454 119.600 -0.047 0.000 2.238 133 M HA 0.369 4.849 4.480 0.000 0.000 0.347 133 M C -1.063 175.218 176.300 -0.032 0.000 1.173 133 M CA -0.255 55.019 55.300 -0.044 0.000 1.147 133 M CB 0.639 33.203 32.600 -0.061 0.000 1.547 133 M HN 0.423 nan 8.290 nan 0.000 0.455 134 V N 4.719 124.619 119.914 -0.023 0.000 2.498 134 V HA 0.467 4.587 4.120 0.000 0.000 0.279 134 V C 0.441 176.525 176.094 -0.017 0.000 1.048 134 V CA -0.219 62.074 62.300 -0.011 0.000 0.967 134 V CB 0.995 32.816 31.823 -0.004 0.000 0.988 134 V HN 1.022 nan 8.190 nan 0.000 0.473 135 T N -0.083 114.464 114.554 -0.011 0.000 2.838 135 T HA 0.353 4.703 4.350 0.000 0.000 0.292 135 T C 0.274 174.976 174.700 0.003 0.000 1.113 135 T CA -0.260 61.830 62.100 -0.016 0.000 1.008 135 T CB 1.908 70.752 68.868 -0.041 0.000 1.259 135 T HN 0.619 nan 8.240 nan 0.000 0.520 136 D N -0.131 120.270 120.400 0.002 0.000 2.328 136 D HA 0.083 4.723 4.640 0.000 0.000 0.226 136 D C 0.655 176.971 176.300 0.026 0.000 1.066 136 D CA -0.191 53.816 54.000 0.011 0.000 0.861 136 D CB -0.356 40.447 40.800 0.005 0.000 0.912 136 D HN 0.388 nan 8.370 nan 0.000 0.521 137 S N 1.820 117.544 115.700 0.041 0.000 2.525 137 S HA 0.091 4.561 4.470 0.000 0.000 0.285 137 S C -1.045 173.609 174.600 0.090 0.000 1.283 137 S CA -0.924 57.325 58.200 0.082 0.000 1.072 137 S CB 0.998 64.289 63.200 0.151 0.000 0.867 137 S HN 0.098 nan 8.310 nan 0.000 0.492 138 P HA 0.081 nan 4.420 nan 0.000 0.227 138 P C 0.123 177.441 177.300 0.030 0.000 1.161 138 P CA 0.269 63.393 63.100 0.040 0.000 0.788 138 P CB -0.018 31.697 31.700 0.025 0.000 0.822 139 I N 1.177 121.779 120.570 0.054 0.000 2.648 139 I HA -0.022 4.148 4.170 0.000 0.000 0.284 139 I C 1.331 177.394 176.117 -0.089 0.000 1.153 139 I CA 0.277 61.550 61.300 -0.046 0.000 1.426 139 I CB 0.231 38.201 38.000 -0.050 0.000 1.381 139 I HN -0.271 nan 8.210 nan 0.000 0.571 140 K N 6.668 126.962 120.400 -0.177 0.000 3.000 140 K HA 0.097 4.417 4.320 0.000 0.000 0.265 140 K C -0.733 175.774 176.600 -0.154 0.000 1.260 140 K CA -0.018 56.195 56.287 -0.124 0.000 1.209 140 K CB -0.525 31.921 32.500 -0.090 0.000 1.484 140 K HN 0.388 nan 8.250 nan 0.000 0.283 141 Y N 0.440 120.729 120.300 -0.019 0.000 2.281 141 Y HA 0.319 4.869 4.550 0.000 0.000 0.337 141 Y C 1.545 177.432 175.900 -0.023 0.000 1.304 141 Y CA 0.584 58.669 58.100 -0.024 0.000 1.465 141 Y CB 0.935 39.378 38.460 -0.027 0.000 1.350 141 Y HN 0.470 nan 8.280 nan 0.000 0.575 142 G N 0.158 109.052 108.800 0.157 0.000 2.302 142 G HA2 -0.070 3.890 3.960 0.000 0.000 0.264 142 G HA3 -0.070 3.890 3.960 0.000 0.000 0.264 142 G C -1.768 173.155 174.900 0.039 0.000 1.335 142 G CA -0.865 44.279 45.100 0.074 0.000 0.982 142 G HN 0.540 nan 8.290 nan 0.000 0.473 143 D N 0.502 120.916 120.400 0.022 0.000 2.470 143 D HA 0.437 5.077 4.640 0.000 0.000 0.226 143 D C 1.355 177.661 176.300 0.011 0.000 1.196 143 D CA 0.193 54.200 54.000 0.012 0.000 0.979 143 D CB 0.739 41.546 40.800 0.012 0.000 1.059 143 D HN 0.268 nan 8.370 nan 0.000 0.515 144 V N 3.147 123.066 119.914 0.008 0.000 2.672 144 V HA -0.023 4.097 4.120 0.000 0.000 0.242 144 V C 1.877 177.973 176.094 0.003 0.000 1.059 144 V CA 0.717 63.018 62.300 0.002 0.000 1.081 144 V CB -0.093 31.727 31.823 -0.005 0.000 0.752 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 M N -0.424 119.176 119.600 0.001 0.000 2.371 145 M HA 0.286 4.766 4.480 0.000 0.000 0.246 145 M C 0.382 176.695 176.300 0.022 0.000 1.103 145 M CA 0.107 55.411 55.300 0.007 0.000 1.010 145 M CB -0.646 31.950 32.600 -0.007 0.000 1.457 145 M HN 0.379 nan 8.290 nan 0.000 0.486 146 N N 1.205 119.918 118.700 0.021 0.000 2.705 146 N HA -0.142 4.598 4.740 0.000 0.000 0.255 146 N C 1.008 176.556 175.510 0.064 0.000 1.008 146 N CA 0.251 53.323 53.050 0.037 0.000 0.742 146 N CB -1.122 37.392 38.487 0.045 0.000 0.906 146 N HN 0.148 nan 8.380 nan 0.000 0.541 147 V N -0.220 119.715 119.914 0.035 0.000 2.261 147 V HA -0.106 4.014 4.120 0.000 0.000 0.246 147 V C 1.405 177.601 176.094 0.170 0.000 1.047 147 V CA 1.567 63.900 62.300 0.056 0.000 1.015 147 V CB 0.025 31.764 31.823 -0.141 0.000 0.642 147 V HN 0.404 nan 8.190 nan 0.000 0.446 148 I N 0.404 121.023 120.570 0.081 0.000 2.447 148 I HA 0.504 4.674 4.170 0.000 0.000 0.287 148 I C -1.139 175.011 176.117 0.056 0.000 1.023 148 I CA -0.318 61.039 61.300 0.094 0.000 1.083 148 I CB 1.796 39.832 38.000 0.060 0.000 1.245 148 I HN 0.257 nan 8.210 nan 0.000 0.434 149 D N 5.463 125.900 120.400 0.062 0.000 2.717 149 D HA 0.786 5.426 4.640 0.000 0.000 0.223 149 D C -1.670 174.671 176.300 0.068 0.000 1.240 149 D CA -0.310 53.724 54.000 0.056 0.000 0.801 149 D CB 2.255 43.090 40.800 0.059 0.000 1.556 149 D HN 0.698 nan 8.370 nan 0.000 0.462 150 A N 2.438 125.301 122.820 0.072 0.000 2.532 150 A HA 0.641 4.961 4.320 0.000 0.000 0.296 150 A C -2.819 174.842 177.584 0.128 0.000 1.058 150 A CA -1.153 50.951 52.037 0.112 0.000 0.729 150 A CB 1.409 20.459 19.000 0.083 0.000 1.285 150 A HN 0.438 nan 8.150 nan 0.000 0.396 151 P HA 0.276 nan 4.420 nan 0.000 0.268 151 P C 0.990 178.413 177.300 0.204 0.000 1.204 151 P CA 0.511 63.703 63.100 0.153 0.000 0.768 151 P CB 1.225 32.998 31.700 0.121 0.000 0.842 152 A N 3.489 126.387 122.820 0.131 0.000 1.978 152 A HA -0.031 4.289 4.320 0.000 0.000 0.220 152 A C 1.118 178.815 177.584 0.190 0.000 1.170 152 A CA 1.892 54.001 52.037 0.120 0.000 0.636 152 A CB -0.926 18.116 19.000 0.071 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.448 153 T N -3.748 110.911 114.554 0.175 0.000 2.883 153 T HA 0.676 5.026 4.350 0.000 0.000 0.301 153 T C -0.864 173.858 174.700 0.037 0.000 1.158 153 T CA -0.627 61.560 62.100 0.145 0.000 1.007 153 T CB 1.505 70.413 68.868 0.066 0.000 1.186 153 T HN 0.174 nan 8.240 nan 0.000 0.499 154 I N 1.766 122.280 120.570 -0.093 0.000 2.439 154 I HA 0.567 4.737 4.170 0.000 0.000 0.283 154 I C 0.638 176.672 176.117 -0.138 0.000 1.023 154 I CA -1.125 60.062 61.300 -0.188 0.000 1.100 154 I CB 1.410 39.161 38.000 -0.415 0.000 1.238 154 I HN 1.025 nan 8.210 nan 0.000 0.445 155 A N 4.693 127.462 122.820 -0.085 0.000 2.346 155 A HA 0.699 5.019 4.320 0.000 0.000 0.252 155 A C 0.656 178.200 177.584 -0.067 0.000 1.089 155 A CA -0.247 51.753 52.037 -0.061 0.000 0.797 155 A CB 0.437 19.416 19.000 -0.036 0.000 1.047 155 A HN 0.838 nan 8.150 nan 0.000 0.494 156 A N -0.057 122.739 122.820 -0.040 0.000 2.566 156 A HA 0.457 4.777 4.320 0.000 0.000 0.245 156 A C 1.620 179.186 177.584 -0.030 0.000 1.056 156 A CA 0.924 52.952 52.037 -0.016 0.000 0.757 156 A CB -1.019 18.001 19.000 0.034 0.000 0.979 156 A HN 2.755 nan 8.150 nan 0.000 0.508 157 G N 0.706 109.480 108.800 -0.043 0.000 2.176 157 G HA2 0.149 4.109 3.960 0.000 0.000 0.253 157 G HA3 0.149 4.109 3.960 0.000 0.000 0.253 157 G C 0.519 175.386 174.900 -0.054 0.000 0.979 157 G CA 0.610 45.682 45.100 -0.046 0.000 0.641 157 G HN 2.196 nan 8.290 nan 0.000 0.530 158 A N -0.579 122.199 122.820 -0.069 0.000 2.281 158 A HA 0.881 5.201 4.320 0.000 0.000 0.329 158 A C 0.175 177.704 177.584 -0.092 0.000 1.122 158 A CA 0.535 52.530 52.037 -0.070 0.000 0.850 158 A CB 1.230 20.191 19.000 -0.066 0.000 1.207 158 A HN 0.702 nan 8.150 nan 0.000 0.495 159 T N 0.570 115.081 114.554 -0.072 0.000 2.812 159 T HA 0.625 4.975 4.350 0.000 0.000 0.282 159 T C 0.158 174.824 174.700 -0.056 0.000 0.990 159 T CA 0.021 62.078 62.100 -0.071 0.000 0.960 159 T CB 1.535 70.377 68.868 -0.043 0.000 0.948 159 T HN 1.054 nan 8.240 nan 0.000 0.438 160 G N 1.859 110.619 108.800 -0.066 0.000 2.432 160 G HA2 0.661 4.621 3.960 0.000 0.000 0.331 160 G HA3 0.661 4.621 3.960 0.000 0.000 0.331 160 G C -0.973 173.943 174.900 0.027 0.000 1.170 160 G CA -0.607 44.480 45.100 -0.021 0.000 0.943 160 G HN 0.490 nan 8.290 nan 0.000 0.483 161 E N 0.663 120.894 120.200 0.052 0.000 2.183 161 E HA 0.488 4.838 4.350 0.000 0.000 0.271 161 E C -0.445 176.214 176.600 0.097 0.000 0.919 161 E CA -0.422 56.019 56.400 0.068 0.000 0.781 161 E CB 2.452 32.181 29.700 0.047 0.000 1.140 161 E HN 0.307 nan 8.360 nan 0.000 0.402 162 L N 0.867 122.158 121.223 0.114 0.000 2.354 162 L HA 0.653 4.993 4.340 0.000 0.000 0.264 162 L C -0.121 176.807 176.870 0.097 0.000 1.008 162 L CA -0.888 54.026 54.840 0.123 0.000 0.819 162 L CB 2.143 44.304 42.059 0.171 0.000 1.339 162 L HN 0.333 nan 8.230 nan 0.000 0.420 163 T N 2.153 116.760 114.554 0.087 0.000 2.916 163 T HA 0.702 5.052 4.350 0.000 0.000 0.298 163 T C -0.855 173.887 174.700 0.069 0.000 1.031 163 T CA -0.438 61.707 62.100 0.074 0.000 0.993 163 T CB 2.280 71.212 68.868 0.107 0.000 1.045 163 T HN 0.504 nan 8.240 nan 0.000 0.454 164 M N 2.933 122.542 119.600 0.016 0.000 2.484 164 M HA 0.672 5.152 4.480 0.000 0.000 0.289 164 M C -2.433 173.808 176.300 -0.097 0.000 1.206 164 M CA -0.710 54.576 55.300 -0.023 0.000 0.892 164 M CB 1.763 34.324 32.600 -0.064 0.000 1.712 164 M HN 0.631 nan 8.290 nan 0.000 0.462 165 Y N 2.573 122.832 120.300 -0.068 0.000 2.462 165 Y HA 0.704 5.254 4.550 0.000 0.000 0.346 165 Y C -1.565 174.370 175.900 0.057 0.000 0.976 165 Y CA -0.328 57.841 58.100 0.116 0.000 1.044 165 Y CB 2.088 40.671 38.460 0.204 0.000 1.230 165 Y HN 0.621 nan 8.280 nan 0.000 0.455 166 Y N 1.423 122.007 120.300 0.473 0.000 2.477 166 Y HA 0.269 4.819 4.550 0.000 0.000 0.347 166 Y C -0.946 175.171 175.900 0.363 0.000 0.981 166 Y CA -1.522 56.759 58.100 0.302 0.000 1.033 166 Y CB 1.938 40.457 38.460 0.098 0.000 1.245 166 Y HN 0.646 nan 8.280 nan 0.000 0.455 167 W N 5.219 126.608 121.300 0.148 0.000 2.329 167 W HA 0.658 5.318 4.660 0.000 0.000 0.312 167 W C -1.860 174.683 176.519 0.040 0.000 1.054 167 W CA -1.016 56.404 57.345 0.126 0.000 1.245 167 W CB 1.409 30.901 29.460 0.052 0.000 1.255 167 W HN 0.306 nan 8.180 nan 0.000 0.436 168 V N 9.460 129.095 119.914 -0.466 0.000 2.334 168 V HA 0.185 4.305 4.120 0.000 0.000 0.267 168 V C -1.592 174.002 176.094 -0.834 0.000 1.040 168 V CA -1.554 60.472 62.300 -0.457 0.000 0.866 168 V CB 0.888 32.573 31.823 -0.230 0.000 1.019 168 V HN 0.367 nan 8.190 nan 0.000 0.468 169 P HA 0.392 nan 4.420 nan 0.000 0.282 169 P C 0.047 177.217 177.300 -0.216 0.000 1.249 169 P CA -0.298 62.594 63.100 -0.346 0.000 0.806 169 P CB 2.507 34.327 31.700 0.201 0.000 0.984 170 L N 1.251 122.399 121.223 -0.125 0.000 2.675 170 L HA 0.327 4.667 4.340 0.000 0.000 0.178 170 L C 1.364 178.361 176.870 0.212 0.000 1.135 170 L CA 0.097 54.891 54.840 -0.076 0.000 0.855 170 L CB -0.782 41.107 42.059 -0.284 0.000 1.235 170 L HN 0.324 nan 8.230 nan 0.000 0.499 171 A N -0.919 121.999 122.820 0.163 0.000 2.407 171 A HA -0.006 4.314 4.320 0.000 0.000 0.248 171 A C 0.512 178.265 177.584 0.280 0.000 1.082 171 A CA 0.015 52.173 52.037 0.201 0.000 0.785 171 A CB -0.003 19.077 19.000 0.133 0.000 1.020 171 A HN 0.356 nan 8.150 nan 0.000 0.489 172 Y N 2.229 122.532 120.300 0.005 0.000 2.181 172 Y HA -0.011 4.539 4.550 0.000 0.000 0.288 172 Y C 1.263 177.134 175.900 -0.049 0.000 1.146 172 Y CA 1.718 59.658 58.100 -0.268 0.000 1.164 172 Y CB 0.012 38.332 38.460 -0.232 0.000 0.982 172 Y HN 0.884 nan 8.280 nan 0.000 0.515 173 S N -2.431 113.248 115.700 -0.035 0.000 2.757 173 S HA 0.263 4.733 4.470 0.000 0.000 0.285 173 S C 0.368 174.952 174.600 -0.026 0.000 1.196 173 S CA -0.625 57.509 58.200 -0.111 0.000 0.856 173 S CB 1.065 64.175 63.200 -0.150 0.000 1.212 173 S HN 0.076 nan 8.310 nan 0.000 0.516 174 E N 1.074 121.229 120.200 -0.076 0.000 2.204 174 E HA -0.018 4.332 4.350 0.000 0.000 0.194 174 E C 1.717 178.292 176.600 -0.041 0.000 0.989 174 E CA 1.904 58.261 56.400 -0.071 0.000 0.824 174 E CB -0.366 29.263 29.700 -0.119 0.000 0.756 174 E HN 0.847 nan 8.360 nan 0.000 0.477 175 T N -2.441 112.101 114.554 -0.021 0.000 2.990 175 T HA 0.051 4.401 4.350 0.000 0.000 0.250 175 T C 0.472 175.184 174.700 0.020 0.000 1.041 175 T CA -0.292 61.804 62.100 -0.006 0.000 1.010 175 T CB 0.425 69.289 68.868 -0.007 0.000 1.003 175 T HN -0.201 nan 8.240 nan 0.000 0.499 176 D N 1.217 121.652 120.400 0.057 0.000 2.441 176 D HA 0.308 4.948 4.640 0.000 0.000 0.231 176 D C 0.618 176.960 176.300 0.070 0.000 1.073 176 D CA -0.719 53.328 54.000 0.078 0.000 0.850 176 D CB 0.954 41.865 40.800 0.185 0.000 1.062 176 D HN 0.210 nan 8.370 nan 0.000 0.524 177 L N 2.588 123.824 121.223 0.021 0.000 2.645 177 L HA 0.084 4.424 4.340 0.000 0.000 0.235 177 L C 0.756 177.624 176.870 -0.004 0.000 1.150 177 L CA 0.169 55.021 54.840 0.019 0.000 0.911 177 L CB -0.375 41.687 42.059 0.004 0.000 1.077 177 L HN 0.262 nan 8.230 nan 0.000 0.438 178 T N 0.760 115.278 114.554 -0.061 0.000 2.871 178 T HA 0.248 4.598 4.350 0.000 0.000 0.296 178 T C 1.246 175.922 174.700 -0.041 0.000 0.998 178 T CA 1.009 62.992 62.100 -0.195 0.000 1.162 178 T CB 0.910 69.439 68.868 -0.567 0.000 0.947 178 T HN 0.623 nan 8.240 nan 0.000 0.536 179 G N 2.075 110.878 108.800 0.006 0.000 2.194 179 G HA2 -0.092 3.868 3.960 0.000 0.000 0.236 179 G HA3 -0.092 3.868 3.960 0.000 0.000 0.236 179 G C 0.371 175.377 174.900 0.177 0.000 0.987 179 G CA -0.041 45.165 45.100 0.177 0.000 0.635 179 G HN 1.149 nan 8.290 nan 0.000 0.520 180 A N -0.497 122.383 122.820 0.099 0.000 2.429 180 A HA 0.646 4.966 4.320 0.000 0.000 0.242 180 A C 0.407 178.035 177.584 0.073 0.000 1.088 180 A CA 0.807 52.880 52.037 0.060 0.000 0.784 180 A CB 0.837 19.858 19.000 0.037 0.000 1.038 180 A HN 1.212 nan 8.150 nan 0.000 0.501 181 V N 1.623 121.559 119.914 0.036 0.000 2.487 181 V HA 0.322 4.442 4.120 0.000 0.000 0.298 181 V C -0.567 175.561 176.094 0.056 0.000 1.028 181 V CA -0.506 61.837 62.300 0.072 0.000 0.860 181 V CB 1.402 33.270 31.823 0.075 0.000 0.991 181 V HN 0.775 nan 8.190 nan 0.000 0.427 182 L N 5.318 126.582 121.223 0.068 0.000 2.283 182 L HA 0.715 5.055 4.340 0.000 0.000 0.287 182 L C 0.486 177.391 176.870 0.059 0.000 1.073 182 L CA 0.156 55.026 54.840 0.051 0.000 0.822 182 L CB 0.770 42.864 42.059 0.059 0.000 1.186 182 L HN 0.746 nan 8.230 nan 0.000 0.436 183 A N 4.310 127.154 122.820 0.039 0.000 2.938 183 A HA 0.495 4.815 4.320 0.000 0.000 0.344 183 A C -0.065 177.532 177.584 0.021 0.000 1.142 183 A CA -0.444 51.616 52.037 0.038 0.000 0.841 183 A CB -0.626 18.398 19.000 0.039 0.000 1.083 183 A HN 0.811 nan 8.150 nan 0.000 0.479 184 N N -0.088 118.640 118.700 0.047 0.000 2.299 184 N HA 0.183 4.923 4.740 0.000 0.000 0.246 184 N C -0.991 174.556 175.510 0.061 0.000 1.254 184 N CA -0.169 52.917 53.050 0.060 0.000 0.879 184 N CB 0.585 39.142 38.487 0.116 0.000 1.214 184 N HN 0.063 nan 8.380 nan 0.000 0.510 185 V N 1.767 121.708 119.914 0.046 0.000 2.277 185 V HA 0.424 4.544 4.120 0.000 0.000 0.269 185 V C -2.163 173.946 176.094 0.025 0.000 1.036 185 V CA -1.611 60.711 62.300 0.037 0.000 0.821 185 V CB 0.809 32.654 31.823 0.037 0.000 1.052 185 V HN 0.082 nan 8.190 nan 0.000 0.462 186 P HA 0.327 nan 4.420 nan 0.000 0.266 186 P C 0.630 177.935 177.300 0.009 0.000 1.195 186 P CA 1.299 64.407 63.100 0.014 0.000 0.768 186 P CB 0.516 32.225 31.700 0.014 0.000 0.838 187 Q N -0.409 119.393 119.800 0.003 0.000 2.360 187 Q HA -0.208 4.132 4.340 0.000 0.000 0.192 187 Q C 0.452 176.448 176.000 -0.006 0.000 0.615 187 Q CA 1.419 57.221 55.803 -0.002 0.000 1.355 187 Q CB -2.734 26.003 28.738 -0.001 0.000 1.324 187 Q HN 0.513 nan 8.270 nan 0.000 0.885 188 S N 0.368 116.066 115.700 -0.002 0.000 2.653 188 S HA 0.546 5.016 4.470 0.000 0.000 0.272 188 S C -0.212 174.384 174.600 -0.007 0.000 1.221 188 S CA 0.145 58.342 58.200 -0.005 0.000 1.149 188 S CB 0.396 63.600 63.200 0.006 0.000 1.029 188 S HN 0.830 nan 8.310 nan 0.000 0.481 189 K N 3.354 123.740 120.400 -0.023 0.000 2.087 189 K HA 0.516 4.836 4.320 0.000 0.000 0.255 189 K C -0.218 176.352 176.600 -0.049 0.000 0.988 189 K CA -0.856 55.415 56.287 -0.026 0.000 0.915 189 K CB 0.916 33.396 32.500 -0.033 0.000 1.043 189 K HN 0.465 nan 8.250 nan 0.000 0.457 190 Q N 0.676 120.451 119.800 -0.042 0.000 2.185 190 Q HA 0.394 4.734 4.340 0.000 0.000 0.225 190 Q C -0.768 175.139 176.000 -0.155 0.000 0.983 190 Q CA -0.824 54.913 55.803 -0.110 0.000 0.950 190 Q CB 1.334 30.080 28.738 0.013 0.000 1.176 190 Q HN 0.446 nan 8.270 nan 0.000 0.510 191 R N 0.641 120.979 120.500 -0.270 0.000 2.533 191 R HA 0.419 4.759 4.340 0.000 0.000 0.288 191 R C -1.762 174.409 176.300 -0.215 0.000 1.039 191 R CA -0.730 55.254 56.100 -0.193 0.000 0.909 191 R CB 1.342 31.550 30.300 -0.153 0.000 1.195 191 R HN 0.351 nan 8.270 nan 0.000 0.438 192 L N 3.359 124.467 121.223 -0.192 0.000 2.324 192 L HA 0.410 4.750 4.340 0.000 0.000 0.274 192 L C -0.962 175.798 176.870 -0.183 0.000 1.012 192 L CA -0.285 54.426 54.840 -0.215 0.000 0.859 192 L CB 0.972 42.768 42.059 -0.438 0.000 1.224 192 L HN 0.419 nan 8.230 nan 0.000 0.429 193 K N 6.147 126.468 120.400 -0.133 0.000 2.227 193 K HA 0.551 4.871 4.320 0.000 0.000 0.280 193 K C -1.173 175.296 176.600 -0.218 0.000 1.041 193 K CA -0.399 55.810 56.287 -0.130 0.000 0.905 193 K CB 1.296 33.761 32.500 -0.059 0.000 1.068 193 K HN 0.546 nan 8.250 nan 0.000 0.470 194 L N 3.364 124.432 121.223 -0.258 0.000 2.325 194 L HA 0.324 4.664 4.340 0.000 0.000 0.281 194 L C -0.267 176.363 176.870 -0.400 0.000 1.004 194 L CA -0.551 54.009 54.840 -0.467 0.000 0.823 194 L CB 1.522 43.170 42.059 -0.685 0.000 1.236 194 L HN 0.527 nan 8.230 nan 0.000 0.415 195 E N 3.810 123.756 120.200 -0.423 0.000 2.114 195 E HA 0.392 4.742 4.350 0.000 0.000 0.266 195 E C -1.092 175.339 176.600 -0.281 0.000 0.896 195 E CA -0.452 55.814 56.400 -0.224 0.000 0.750 195 E CB 1.446 31.061 29.700 -0.140 0.000 1.121 195 E HN 0.261 nan 8.360 nan 0.000 0.413 196 F N 1.290 121.262 119.950 0.037 0.000 2.370 196 F HA 0.412 4.939 4.527 0.000 0.000 0.319 196 F C 1.101 176.925 175.800 0.040 0.000 1.129 196 F CA -0.740 57.297 58.000 0.061 0.000 1.109 196 F CB 0.680 39.796 39.000 0.193 0.000 1.262 196 F HN 0.400 nan 8.300 nan 0.000 0.534 197 A N 1.621 124.586 122.820 0.240 0.000 2.406 197 A HA 0.445 4.765 4.320 0.000 0.000 0.243 197 A C -0.307 177.328 177.584 0.085 0.000 1.082 197 A CA -0.273 51.866 52.037 0.170 0.000 0.786 197 A CB -0.064 19.092 19.000 0.259 0.000 1.029 197 A HN 0.855 nan 8.150 nan 0.000 0.495 198 N N -0.663 118.158 118.700 0.201 0.000 3.157 198 N HA 0.237 4.977 4.740 0.000 0.000 0.291 198 N C -0.072 175.693 175.510 0.424 0.000 1.515 198 N CA -0.826 52.376 53.050 0.252 0.000 0.807 198 N CB 0.107 38.707 38.487 0.189 0.000 1.672 198 N HN 0.288 nan 8.380 nan 0.000 0.592 199 N N -0.189 118.785 118.700 0.455 0.000 2.272 199 N HA -0.092 4.648 4.740 0.000 0.000 0.185 199 N C 0.448 176.144 175.510 0.309 0.000 1.014 199 N CA 0.845 54.176 53.050 0.468 0.000 0.870 199 N CB -0.494 38.250 38.487 0.428 0.000 0.975 199 N HN 0.482 nan 8.380 nan 0.000 0.433 200 N N -0.152 118.675 118.700 0.212 0.000 2.207 200 N HA -0.072 4.668 4.740 0.000 0.000 0.182 200 N C 1.887 177.461 175.510 0.107 0.000 1.020 200 N CA 1.604 54.747 53.050 0.154 0.000 0.858 200 N CB -0.565 37.997 38.487 0.125 0.000 0.991 200 N HN 0.459 nan 8.380 nan 0.000 0.427 201 T N -1.975 112.632 114.554 0.089 0.000 3.009 201 T HA 0.254 4.604 4.350 0.000 0.000 0.258 201 T C 1.906 176.586 174.700 -0.032 0.000 1.063 201 T CA 0.735 62.869 62.100 0.055 0.000 1.139 201 T CB -0.092 68.829 68.868 0.088 0.000 0.890 201 T HN 0.101 nan 8.240 nan 0.000 0.471 202 A N 0.625 123.333 122.820 -0.187 0.000 2.067 202 A HA 0.416 4.736 4.320 0.000 0.000 0.217 202 A C 0.421 177.562 177.584 -0.739 0.000 1.156 202 A CA 0.051 51.761 52.037 -0.544 0.000 0.683 202 A CB -0.478 17.988 19.000 -0.890 0.000 0.808 202 A HN 0.588 nan 8.150 nan 0.000 0.455 203 F N -0.494 119.507 119.950 0.086 0.000 2.477 203 F HA 0.640 5.167 4.527 0.000 0.000 0.335 203 F C 0.280 176.111 175.800 0.051 0.000 1.130 203 F CA -0.758 57.278 58.000 0.060 0.000 0.948 203 F CB 1.740 40.756 39.000 0.026 0.000 1.154 203 F HN 0.073 nan 8.300 nan 0.000 0.439 204 A N 2.336 125.269 122.820 0.188 0.000 2.318 204 A HA 0.853 5.173 4.320 0.000 0.000 0.324 204 A C -0.197 177.443 177.584 0.094 0.000 1.170 204 A CA -0.606 51.497 52.037 0.109 0.000 0.810 204 A CB 0.711 19.743 19.000 0.054 0.000 1.198 204 A HN 0.907 nan 8.150 nan 0.000 0.484 205 A N 1.655 124.518 122.820 0.072 0.000 2.346 205 A HA 0.530 4.850 4.320 0.000 0.000 0.252 205 A C 0.424 178.024 177.584 0.027 0.000 1.089 205 A CA -0.288 51.776 52.037 0.044 0.000 0.797 205 A CB -0.024 19.001 19.000 0.040 0.000 1.047 205 A HN 1.194 nan 8.150 nan 0.000 0.494 206 V N 1.038 120.958 119.914 0.010 0.000 2.694 206 V HA 0.374 4.494 4.120 0.000 0.000 0.306 206 V C 1.693 177.792 176.094 0.007 0.000 1.054 206 V CA 1.834 64.137 62.300 0.004 0.000 1.161 206 V CB 0.055 31.874 31.823 -0.007 0.000 0.916 206 V HN 1.960 nan 8.190 nan 0.000 0.490 207 G N 3.295 112.099 108.800 0.006 0.000 2.225 207 G HA2 -0.149 3.811 3.960 0.000 0.000 0.254 207 G HA3 -0.149 3.811 3.960 0.000 0.000 0.254 207 G C 0.434 175.338 174.900 0.008 0.000 0.988 207 G CA 0.308 45.410 45.100 0.003 0.000 0.625 207 G HN 1.506 nan 8.290 nan 0.000 0.527 208 A N -0.156 122.674 122.820 0.017 0.000 2.271 208 A HA 0.645 4.965 4.320 0.000 0.000 0.288 208 A C 0.517 178.117 177.584 0.027 0.000 1.094 208 A CA 0.151 52.202 52.037 0.023 0.000 0.828 208 A CB 0.369 19.390 19.000 0.034 0.000 1.091 208 A HN 0.539 nan 8.150 nan 0.000 0.493 209 N N 1.183 119.903 118.700 0.033 0.000 2.431 209 N HA 0.139 4.879 4.740 0.000 0.000 0.265 209 N C -1.695 173.837 175.510 0.036 0.000 1.184 209 N CA -1.439 51.645 53.050 0.057 0.000 0.943 209 N CB 0.986 39.508 38.487 0.058 0.000 1.080 209 N HN 0.351 nan 8.380 nan 0.000 0.477 210 P HA -0.024 nan 4.420 nan 0.000 0.255 210 P C 1.533 178.655 177.300 -0.295 0.000 1.248 210 P CA -0.114 62.912 63.100 -0.124 0.000 0.807 210 P CB 0.462 32.063 31.700 -0.164 0.000 1.150 211 L N 1.424 122.494 121.223 -0.255 0.000 2.010 211 L HA -0.193 4.147 4.340 0.000 0.000 0.219 211 L C 1.762 178.444 176.870 -0.314 0.000 1.077 211 L CA 2.205 56.786 54.840 -0.431 0.000 0.773 211 L CB -0.883 41.144 42.059 -0.053 0.000 0.892 211 L HN -0.119 nan 8.230 nan 0.000 0.436 212 E N -0.201 119.961 120.200 -0.063 0.000 2.474 212 E HA 0.313 4.663 4.350 0.000 0.000 0.195 212 E C 0.643 177.270 176.600 0.045 0.000 1.039 212 E CA 0.585 57.033 56.400 0.081 0.000 0.881 212 E CB -0.006 29.774 29.700 0.133 0.000 0.970 212 E HN 0.566 nan 8.360 nan 0.000 0.486 213 A N 0.685 123.480 122.820 -0.042 0.000 2.271 213 A HA 0.482 4.802 4.320 0.000 0.000 0.288 213 A C 1.115 178.654 177.584 -0.074 0.000 1.094 213 A CA -0.394 51.610 52.037 -0.055 0.000 0.828 213 A CB 0.483 19.455 19.000 -0.046 0.000 1.091 213 A HN 0.052 nan 8.150 nan 0.000 0.493 214 I N -1.339 119.174 120.570 -0.096 0.000 2.810 214 I HA 0.117 4.287 4.170 0.000 0.000 0.262 214 I C -0.380 175.539 176.117 -0.329 0.000 1.131 214 I CA 0.669 61.875 61.300 -0.157 0.000 1.453 214 I CB 0.008 37.965 38.000 -0.072 0.000 1.161 214 I HN 0.593 nan 8.210 nan 0.000 0.444 215 Y N 0.355 120.677 120.300 0.035 0.000 2.512 215 Y HA 0.553 5.103 4.550 0.000 0.000 0.348 215 Y C -0.278 175.684 175.900 0.103 0.000 0.990 215 Y CA -0.736 57.426 58.100 0.103 0.000 1.033 215 Y CB 1.791 40.374 38.460 0.206 0.000 1.259 215 Y HN -0.069 nan 8.280 nan 0.000 0.461 216 Q N 1.562 121.485 119.800 0.205 0.000 2.359 216 Q HA 0.769 5.109 4.340 0.000 0.000 0.274 216 Q C -1.018 175.036 176.000 0.091 0.000 1.074 216 Q CA -0.656 55.218 55.803 0.119 0.000 0.810 216 Q CB 2.586 31.349 28.738 0.042 0.000 1.342 216 Q HN 0.964 nan 8.270 nan 0.000 0.427 217 G N 0.448 109.277 108.800 0.048 0.000 2.321 217 G HA2 0.376 4.336 3.960 0.000 0.000 0.298 217 G HA3 0.376 4.336 3.960 0.000 0.000 0.298 217 G C -0.367 174.498 174.900 -0.059 0.000 1.385 217 G CA -0.140 44.958 45.100 -0.004 0.000 0.856 217 G HN 0.682 nan 8.290 nan 0.000 0.584 218 A N -0.843 121.911 122.820 -0.111 0.000 2.178 218 A HA 0.352 4.672 4.320 0.000 0.000 0.218 218 A C 2.160 179.504 177.584 -0.399 0.000 1.157 218 A CA 2.532 54.456 52.037 -0.189 0.000 0.689 218 A CB -0.363 18.531 19.000 -0.176 0.000 0.787 218 A HN 1.922 nan 8.150 nan 0.000 0.465 219 G N -1.727 106.849 108.800 -0.373 0.000 3.088 219 G HA2 0.334 4.294 3.960 0.000 0.000 0.217 219 G HA3 0.334 4.294 3.960 0.000 0.000 0.217 219 G C 1.320 176.119 174.900 -0.168 0.000 1.159 219 G CA 0.844 45.670 45.100 -0.457 0.000 0.760 219 G HN 0.585 nan 8.290 nan 0.000 0.550 220 A N 1.597 124.354 122.820 -0.104 0.000 1.903 220 A HA 0.041 4.361 4.320 0.000 0.000 0.219 220 A C 2.778 180.347 177.584 -0.026 0.000 1.191 220 A CA 2.410 54.428 52.037 -0.032 0.000 0.638 220 A CB -0.828 18.216 19.000 0.073 0.000 0.823 220 A HN 0.857 nan 8.150 nan 0.000 0.451 221 A N -0.817 122.020 122.820 0.029 0.000 2.032 221 A HA -0.175 4.145 4.320 0.000 0.000 0.221 221 A C 1.417 179.008 177.584 0.012 0.000 1.165 221 A CA 1.820 53.888 52.037 0.051 0.000 0.645 221 A CB -0.373 18.673 19.000 0.077 0.000 0.807 221 A HN 0.503 nan 8.150 nan 0.000 0.453 222 D N -1.207 119.191 120.400 -0.003 0.000 2.388 222 D HA 0.183 4.823 4.640 0.000 0.000 0.221 222 D C -0.422 175.763 176.300 -0.192 0.000 1.133 222 D CA -0.019 53.948 54.000 -0.054 0.000 0.831 222 D CB -0.094 40.704 40.800 -0.003 0.000 0.962 222 D HN 0.284 nan 8.370 nan 0.000 0.502 223 C N 1.158 120.224 119.300 -0.390 0.000 2.401 223 C HA 0.460 4.920 4.460 0.000 0.000 0.365 223 C C 0.600 175.161 174.990 -0.714 0.000 1.250 223 C CA -0.472 58.067 59.018 -0.798 0.000 2.131 223 C CB 0.792 27.557 27.740 -1.625 0.000 2.445 223 C HN 0.206 nan 8.230 nan 0.000 0.550 224 E N 0.656 120.557 120.200 -0.497 0.000 2.343 224 E HA 0.361 4.711 4.350 0.000 0.000 0.278 224 E C -1.377 175.242 176.600 0.032 0.000 0.910 224 E CA -0.485 55.869 56.400 -0.077 0.000 0.757 224 E CB 1.563 31.265 29.700 0.003 0.000 1.218 224 E HN 0.486 nan 8.360 nan 0.000 0.435 225 F N 1.759 121.859 119.950 0.250 0.000 2.459 225 F HA 0.055 4.582 4.527 0.000 0.000 0.346 225 F C 1.811 177.648 175.800 0.063 0.000 1.128 225 F CA 0.352 58.455 58.000 0.172 0.000 1.268 225 F CB 0.770 39.854 39.000 0.140 0.000 1.161 225 F HN 0.496 nan 8.300 nan 0.000 0.583 226 E N 1.222 121.556 120.200 0.224 0.000 2.201 226 E HA 0.042 4.392 4.350 0.000 0.000 0.193 226 E C -0.211 176.424 176.600 0.058 0.000 0.957 226 E CA 0.579 57.040 56.400 0.102 0.000 0.858 226 E CB 0.354 30.084 29.700 0.050 0.000 0.816 226 E HN 0.803 nan 8.360 nan 0.000 0.475 227 E N -0.504 119.722 120.200 0.043 0.000 2.403 227 E HA 0.507 4.857 4.350 0.000 0.000 0.280 227 E C -1.136 175.304 176.600 -0.267 0.000 1.101 227 E CA -0.523 55.787 56.400 -0.150 0.000 0.856 227 E CB 0.963 30.575 29.700 -0.147 0.000 1.303 227 E HN -0.134 nan 8.360 nan 0.000 0.441 228 I N 0.933 121.092 120.570 -0.684 0.000 2.686 228 I HA 0.547 4.717 4.170 0.000 0.000 0.295 228 I C -0.979 174.604 176.117 -0.890 0.000 1.114 228 I CA -0.939 59.884 61.300 -0.795 0.000 1.038 228 I CB 2.288 39.582 38.000 -1.177 0.000 1.238 228 I HN 0.562 nan 8.210 nan 0.000 0.420 229 S N 4.067 119.476 115.700 -0.484 0.000 2.549 229 S HA 0.776 5.246 4.470 0.000 0.000 0.280 229 S C -1.581 172.921 174.600 -0.164 0.000 1.109 229 S CA -0.433 57.555 58.200 -0.353 0.000 0.905 229 S CB 1.389 64.448 63.200 -0.235 0.000 1.081 229 S HN 0.472 nan 8.310 nan 0.000 0.477 230 Y N -0.032 120.181 120.300 -0.145 0.000 2.553 230 Y HA 0.835 5.385 4.550 0.000 0.000 0.347 230 Y C -0.873 175.003 175.900 -0.039 0.000 1.019 230 Y CA -0.883 57.197 58.100 -0.034 0.000 1.032 230 Y CB 1.410 39.933 38.460 0.105 0.000 1.284 230 Y HN 0.421 nan 8.280 nan 0.000 0.466 231 T N 2.964 117.653 114.554 0.224 0.000 3.011 231 T HA 0.504 4.854 4.350 0.000 0.000 0.303 231 T C -1.436 173.360 174.700 0.159 0.000 0.997 231 T CA -0.638 61.508 62.100 0.077 0.000 1.007 231 T CB 1.364 70.219 68.868 -0.022 0.000 1.017 231 T HN 0.625 nan 8.240 nan 0.000 0.443 232 V N 4.226 124.212 119.914 0.120 0.000 2.394 232 V HA 0.474 4.594 4.120 0.000 0.000 0.282 232 V C -1.078 175.046 176.094 0.051 0.000 1.031 232 V CA -0.729 61.666 62.300 0.159 0.000 0.881 232 V CB 0.747 32.655 31.823 0.141 0.000 0.982 232 V HN 0.810 nan 8.190 nan 0.000 0.451 233 Y N 3.027 123.507 120.300 0.302 0.000 2.352 233 Y HA 0.498 5.048 4.550 0.000 0.000 0.339 233 Y C 0.300 176.397 175.900 0.328 0.000 0.992 233 Y CA -0.345 57.929 58.100 0.289 0.000 1.100 233 Y CB 1.719 40.342 38.460 0.271 0.000 1.192 233 Y HN 0.553 nan 8.280 nan 0.000 0.458 234 Q N 2.122 122.185 119.800 0.439 0.000 2.290 234 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 234 Q C -0.925 175.224 176.000 0.248 0.000 0.941 234 Q CA -0.556 55.416 55.803 0.281 0.000 0.912 234 Q CB 1.338 30.282 28.738 0.345 0.000 1.244 234 Q HN 0.657 nan 8.270 nan 0.000 0.441 235 S N 4.257 120.000 115.700 0.072 0.000 2.429 235 S HA 0.617 5.087 4.470 0.000 0.000 0.302 235 S C -1.375 173.284 174.600 0.097 0.000 1.115 235 S CA -0.360 57.905 58.200 0.109 0.000 1.095 235 S CB 0.201 63.576 63.200 0.292 0.000 0.987 235 S HN 0.564 nan 8.310 nan 0.000 0.474 236 Y N 2.136 122.423 120.300 -0.022 0.000 2.744 236 Y HA 0.724 5.274 4.550 0.000 0.000 0.330 236 Y C -1.847 174.039 175.900 -0.024 0.000 1.263 236 Y CA -1.568 56.508 58.100 -0.040 0.000 1.065 236 Y CB 0.872 39.309 38.460 -0.037 0.000 1.306 236 Y HN 0.394 nan 8.280 nan 0.000 0.459 237 L N 2.311 123.631 121.223 0.163 0.000 2.313 237 L HA 0.481 4.821 4.340 0.000 0.000 0.283 237 L C -1.017 175.963 176.870 0.183 0.000 1.013 237 L CA -0.572 54.302 54.840 0.057 0.000 0.816 237 L CB 1.487 43.554 42.059 0.013 0.000 1.236 237 L HN 0.668 nan 8.230 nan 0.000 0.419 238 D N 1.340 121.827 120.400 0.145 0.000 2.384 238 D HA 0.272 4.912 4.640 0.000 0.000 0.250 238 D C -0.414 175.944 176.300 0.098 0.000 1.029 238 D CA -0.053 54.060 54.000 0.187 0.000 0.990 238 D CB 1.272 42.223 40.800 0.252 0.000 1.175 238 D HN 0.428 nan 8.370 nan 0.000 0.532 239 Q N 0.008 119.854 119.800 0.077 0.000 2.460 239 Q HA -0.184 4.156 4.340 0.000 0.000 0.311 239 Q C -0.509 175.497 176.000 0.010 0.000 1.396 239 Q CA 0.116 55.952 55.803 0.055 0.000 0.838 239 Q CB -1.369 27.412 28.738 0.071 0.000 1.140 239 Q HN 0.409 nan 8.270 nan 0.000 0.415 240 L N 2.134 123.305 121.223 -0.087 0.000 2.499 240 L HA 0.167 4.507 4.340 0.000 0.000 0.273 240 L C -1.145 175.690 176.870 -0.059 0.000 1.195 240 L CA -1.351 53.379 54.840 -0.185 0.000 0.882 240 L CB -0.292 41.427 42.059 -0.566 0.000 1.133 240 L HN 0.078 nan 8.230 nan 0.000 0.483 241 P HA 0.072 nan 4.420 nan 0.000 0.268 241 P C -0.764 176.635 177.300 0.165 0.000 1.204 241 P CA -0.096 63.048 63.100 0.073 0.000 0.768 241 P CB 1.180 32.909 31.700 0.048 0.000 0.842 242 V N 2.897 122.916 119.914 0.175 0.000 2.513 242 V HA 0.727 4.847 4.120 0.000 0.000 0.299 242 V C 0.914 177.066 176.094 0.097 0.000 1.035 242 V CA -0.035 62.378 62.300 0.188 0.000 0.889 242 V CB 1.600 33.518 31.823 0.158 0.000 0.988 242 V HN 0.909 nan 8.190 nan 0.000 0.440 243 G N 2.139 110.984 108.800 0.075 0.000 3.247 243 G HA2 0.584 4.544 3.960 0.000 0.000 0.199 243 G HA3 0.584 4.544 3.960 0.000 0.000 0.199 243 G C -0.266 174.650 174.900 0.026 0.000 1.172 243 G CA 0.237 45.364 45.100 0.046 0.000 0.844 243 G HN 0.789 nan 8.290 nan 0.000 0.619 244 Q N -1.367 118.445 119.800 0.020 0.000 2.844 244 Q HA 0.529 4.869 4.340 0.000 0.000 0.235 244 Q C 0.364 176.369 176.000 0.007 0.000 1.336 244 Q CA 0.756 56.565 55.803 0.010 0.000 1.026 244 Q CB -1.223 27.521 28.738 0.009 0.000 1.513 244 Q HN 2.266 nan 8.270 nan 0.000 0.577 245 N N -1.259 117.441 118.700 -0.000 0.000 3.400 245 N HA 0.440 5.180 4.740 0.000 0.000 0.134 245 N C 1.235 176.734 175.510 -0.018 0.000 1.073 245 N CA 0.859 53.906 53.050 -0.005 0.000 2.788 245 N CB -1.293 37.198 38.487 0.007 0.000 1.172 245 N HN 2.130 nan 8.380 nan 0.000 0.820 246 G N -0.539 108.241 108.800 -0.034 0.000 2.484 246 G HA2 -0.045 3.915 3.960 0.000 0.000 0.225 246 G HA3 -0.045 3.915 3.960 0.000 0.000 0.225 246 G C -0.226 174.680 174.900 0.010 0.000 1.250 246 G CA -0.233 44.809 45.100 -0.097 0.000 0.926 246 G HN 1.252 nan 8.290 nan 0.000 0.581 247 Y N 0.349 120.660 120.300 0.017 0.000 2.712 247 Y HA 0.300 4.850 4.550 0.000 0.000 0.333 247 Y C 1.518 177.429 175.900 0.017 0.000 1.225 247 Y CA -0.202 57.910 58.100 0.020 0.000 1.499 247 Y CB 0.308 38.782 38.460 0.023 0.000 1.288 247 Y HN 0.333 nan 8.280 nan 0.000 0.575 248 I N 6.143 126.831 120.570 0.196 0.000 2.308 248 I HA 0.127 4.297 4.170 0.000 0.000 0.293 248 I C -0.605 175.558 176.117 0.077 0.000 1.078 248 I CA 0.253 61.614 61.300 0.102 0.000 1.292 248 I CB 0.000 38.043 38.000 0.071 0.000 1.423 248 I HN 0.341 nan 8.210 nan 0.000 0.493 249 L N 8.695 129.959 121.223 0.069 0.000 2.408 249 L HA 0.505 4.845 4.340 0.000 0.000 0.268 249 L C -2.390 174.495 176.870 0.026 0.000 0.986 249 L CA -1.902 52.965 54.840 0.045 0.000 0.820 249 L CB 2.353 44.452 42.059 0.067 0.000 1.303 249 L HN 0.341 nan 8.230 nan 0.000 0.411 250 P HA 0.151 nan 4.420 nan 0.000 0.273 250 P C 0.702 178.000 177.300 -0.004 0.000 1.428 250 P CA -0.210 62.888 63.100 -0.003 0.000 0.995 250 P CB 0.670 32.361 31.700 -0.015 0.000 1.286 251 L N 2.771 123.995 121.223 0.001 0.000 2.079 251 L HA -0.177 4.163 4.340 0.000 0.000 0.210 251 L C 2.420 179.282 176.870 -0.014 0.000 1.081 251 L CA 1.420 56.262 54.840 0.002 0.000 0.752 251 L CB -0.552 41.511 42.059 0.007 0.000 0.896 251 L HN 0.270 nan 8.230 nan 0.000 0.433 252 I N -0.474 120.077 120.570 -0.032 0.000 2.233 252 I HA -0.243 3.927 4.170 0.000 0.000 0.243 252 I C 2.110 178.179 176.117 -0.080 0.000 1.093 252 I CA 1.025 62.291 61.300 -0.057 0.000 1.380 252 I CB -0.429 37.528 38.000 -0.073 0.000 1.067 252 I HN 0.207 nan 8.210 nan 0.000 0.413 253 D N 1.306 121.659 120.400 -0.079 0.000 2.106 253 D HA -0.177 4.463 4.640 0.000 0.000 0.191 253 D C 2.166 178.437 176.300 -0.048 0.000 0.997 253 D CA 1.476 55.422 54.000 -0.091 0.000 0.834 253 D CB -0.392 40.371 40.800 -0.060 0.000 0.956 253 D HN 0.270 nan 8.370 nan 0.000 0.448 254 L N 0.308 121.524 121.223 -0.012 0.000 2.551 254 L HA -0.013 4.327 4.340 0.000 0.000 0.228 254 L C 1.526 178.417 176.870 0.035 0.000 1.153 254 L CA 0.713 55.567 54.840 0.025 0.000 0.851 254 L CB -0.238 41.841 42.059 0.034 0.000 0.959 254 L HN 0.031 nan 8.230 nan 0.000 0.451 255 S N -3.262 112.441 115.700 0.005 0.000 2.650 255 S HA 0.179 4.649 4.470 0.000 0.000 0.240 255 S C 0.505 175.094 174.600 -0.017 0.000 1.007 255 S CA -0.558 57.647 58.200 0.007 0.000 0.984 255 S CB 0.180 63.382 63.200 0.004 0.000 0.910 255 S HN 0.086 nan 8.310 nan 0.000 0.509 256 T N 2.823 117.353 114.554 -0.040 0.000 2.855 256 T HA 0.598 4.948 4.350 0.000 0.000 0.281 256 T C -0.570 174.108 174.700 -0.036 0.000 1.007 256 T CA -0.593 61.463 62.100 -0.074 0.000 1.009 256 T CB 1.326 70.077 68.868 -0.195 0.000 0.983 256 T HN 0.254 nan 8.240 nan 0.000 0.455 257 L N 3.030 124.231 121.223 -0.037 0.000 2.295 257 L HA 0.489 4.829 4.340 0.000 0.000 0.285 257 L C -0.998 175.941 176.870 0.116 0.000 1.035 257 L CA -1.124 53.671 54.840 -0.075 0.000 0.806 257 L CB 0.829 42.735 42.059 -0.256 0.000 1.214 257 L HN 0.625 nan 8.230 nan 0.000 0.426 258 Y N 4.258 124.595 120.300 0.063 0.000 2.402 258 Y HA 0.484 5.034 4.550 0.000 0.000 0.332 258 Y C -0.879 174.965 175.900 -0.092 0.000 0.960 258 Y CA -1.155 57.041 58.100 0.160 0.000 1.228 258 Y CB 0.621 39.308 38.460 0.379 0.000 1.120 258 Y HN 0.529 nan 8.280 nan 0.000 0.491 259 N N 5.066 123.331 118.700 -0.725 0.000 2.312 259 N HA 0.552 5.292 4.740 0.000 0.000 0.296 259 N C -1.895 173.107 175.510 -0.847 0.000 1.193 259 N CA -0.627 51.925 53.050 -0.829 0.000 0.773 259 N CB 2.308 40.305 38.487 -0.816 0.000 1.435 259 N HN 0.486 nan 8.380 nan 0.000 0.484 260 L N 0.731 121.657 121.223 -0.494 0.000 2.346 260 L HA 0.521 4.861 4.340 0.000 0.000 0.276 260 L C 0.024 176.880 176.870 -0.024 0.000 1.006 260 L CA -0.212 54.508 54.840 -0.200 0.000 0.817 260 L CB 1.447 43.352 42.059 -0.257 0.000 1.272 260 L HN 0.478 nan 8.230 nan 0.000 0.421 261 E N 2.079 122.403 120.200 0.207 0.000 2.412 261 E HA 0.475 4.825 4.350 0.000 0.000 0.279 261 E C -1.537 175.154 176.600 0.152 0.000 0.984 261 E CA -0.915 55.602 56.400 0.195 0.000 0.788 261 E CB 2.972 32.854 29.700 0.303 0.000 1.277 261 E HN 0.644 nan 8.360 nan 0.000 0.455 262 N N -0.131 118.594 118.700 0.043 0.000 2.455 262 N HA 0.533 5.273 4.740 0.000 0.000 0.278 262 N C -1.266 174.273 175.510 0.049 0.000 1.291 262 N CA -0.575 52.431 53.050 -0.073 0.000 0.780 262 N CB 2.114 40.434 38.487 -0.278 0.000 1.520 262 N HN 0.490 nan 8.380 nan 0.000 0.486 263 S N -1.256 114.482 115.700 0.064 0.000 2.656 263 S HA 0.861 5.331 4.470 0.000 0.000 0.273 263 S C -1.496 173.175 174.600 0.117 0.000 1.168 263 S CA -0.960 57.306 58.200 0.110 0.000 0.817 263 S CB 1.238 64.528 63.200 0.150 0.000 1.146 263 S HN 1.035 nan 8.310 nan 0.000 0.475 264 A N 0.950 123.844 122.820 0.124 0.000 2.355 264 A HA 0.809 5.129 4.320 0.000 0.000 0.317 264 A C -1.025 176.638 177.584 0.132 0.000 1.094 264 A CA -0.677 51.439 52.037 0.132 0.000 0.764 264 A CB 1.254 20.334 19.000 0.132 0.000 1.230 264 A HN 0.614 nan 8.150 nan 0.000 0.448 265 Q N 0.388 120.285 119.800 0.161 0.000 2.353 265 Q HA 0.736 5.076 4.340 0.000 0.000 0.268 265 Q C -0.554 175.595 176.000 0.248 0.000 1.045 265 Q CA -0.438 55.505 55.803 0.234 0.000 0.811 265 Q CB 2.217 31.144 28.738 0.315 0.000 1.305 265 Q HN 0.977 nan 8.270 nan 0.000 0.447 266 A N -0.280 122.696 122.820 0.259 0.000 2.435 266 A HA 0.911 5.231 4.320 0.000 0.000 0.296 266 A C 0.307 178.035 177.584 0.241 0.000 1.147 266 A CA -0.168 51.941 52.037 0.121 0.000 0.775 266 A CB 1.541 20.580 19.000 0.065 0.000 1.340 266 A HN 0.975 nan 8.150 nan 0.000 0.427 267 G N -0.861 107.973 108.800 0.057 0.000 2.157 267 G HA2 0.023 3.983 3.960 0.000 0.000 0.118 267 G HA3 0.023 3.983 3.960 0.000 0.000 0.118 267 G C -0.460 174.484 174.900 0.074 0.000 1.032 267 G CA -0.125 45.079 45.100 0.174 0.000 0.697 267 G HN 0.741 nan 8.290 nan 0.000 0.495 268 L N 1.974 123.000 121.223 -0.328 0.000 2.371 268 L HA 0.735 5.075 4.340 0.000 0.000 0.272 268 L C 0.900 177.688 176.870 -0.137 0.000 1.124 268 L CA 0.462 55.068 54.840 -0.390 0.000 0.816 268 L CB 1.620 43.292 42.059 -0.644 0.000 1.129 268 L HN 0.403 nan 8.230 nan 0.000 0.448 269 T N 0.381 114.888 114.554 -0.078 0.000 2.933 269 T HA 0.537 4.887 4.350 0.000 0.000 0.305 269 T C -2.830 171.839 174.700 -0.052 0.000 1.092 269 T CA -2.336 59.738 62.100 -0.043 0.000 1.008 269 T CB 1.803 70.665 68.868 -0.010 0.000 1.102 269 T HN 0.140 nan 8.240 nan 0.000 0.469 270 P HA 0.126 nan 4.420 nan 0.000 0.261 270 P C 0.217 177.486 177.300 -0.050 0.000 1.173 270 P CA 0.735 63.808 63.100 -0.046 0.000 0.760 270 P CB -0.169 31.513 31.700 -0.029 0.000 0.783 271 N N -1.129 117.526 118.700 -0.076 0.000 2.778 271 N HA -0.154 4.586 4.740 0.000 0.000 0.249 271 N C -0.687 174.785 175.510 -0.063 0.000 1.069 271 N CA 0.296 53.302 53.050 -0.074 0.000 0.831 271 N CB -1.408 37.059 38.487 -0.035 0.000 1.142 271 N HN 0.130 nan 8.380 nan 0.000 0.573 272 V N 0.637 120.511 119.914 -0.066 0.000 2.513 272 V HA 0.258 4.378 4.120 0.000 0.000 0.299 272 V C 0.015 176.081 176.094 -0.047 0.000 1.035 272 V CA -0.714 61.566 62.300 -0.034 0.000 0.889 272 V CB 1.795 33.616 31.823 -0.003 0.000 0.988 272 V HN 0.016 nan 8.190 nan 0.000 0.440 273 D N 3.254 123.640 120.400 -0.024 0.000 2.382 273 D HA 0.140 4.780 4.640 0.000 0.000 0.259 273 D C -0.547 175.769 176.300 0.027 0.000 1.224 273 D CA 0.412 54.398 54.000 -0.023 0.000 0.894 273 D CB 0.412 41.222 40.800 0.017 0.000 1.127 273 D HN 0.350 nan 8.370 nan 0.000 0.487 274 F N 3.669 123.528 119.950 -0.151 0.000 2.391 274 F HA 0.305 4.832 4.527 0.000 0.000 0.359 274 F C -0.622 175.121 175.800 -0.096 0.000 1.122 274 F CA -0.744 57.180 58.000 -0.126 0.000 1.120 274 F CB 0.724 39.619 39.000 -0.174 0.000 1.142 274 F HN -0.004 nan 8.300 nan 0.000 0.483 275 V N 7.063 126.720 119.914 -0.429 0.000 2.384 275 V HA 0.364 4.484 4.120 0.000 0.000 0.287 275 V C -0.580 175.271 176.094 -0.405 0.000 1.020 275 V CA -0.875 61.244 62.300 -0.301 0.000 0.850 275 V CB 1.456 33.172 31.823 -0.178 0.000 0.987 275 V HN 0.483 nan 8.190 nan 0.000 0.436 276 V N 5.302 125.076 119.914 -0.233 0.000 2.311 276 V HA 0.308 4.428 4.120 0.000 0.000 0.275 276 V C 0.193 176.169 176.094 -0.197 0.000 1.022 276 V CA -0.701 61.475 62.300 -0.208 0.000 0.830 276 V CB 1.105 32.876 31.823 -0.086 0.000 1.012 276 V HN 0.805 nan 8.190 nan 0.000 0.452 277 Q N 2.867 122.560 119.800 -0.178 0.000 2.364 277 Q HA 0.210 4.550 4.340 0.000 0.000 0.267 277 Q C -0.680 175.181 176.000 -0.232 0.000 0.999 277 Q CA 0.119 55.840 55.803 -0.136 0.000 0.886 277 Q CB 0.868 29.552 28.738 -0.089 0.000 1.243 277 Q HN 0.623 nan 8.270 nan 0.000 0.415 278 Y N -0.030 120.165 120.300 -0.174 0.000 2.402 278 Y HA 0.130 4.680 4.550 0.000 0.000 0.333 278 Y C 0.936 176.706 175.900 -0.218 0.000 1.076 278 Y CA -0.232 57.636 58.100 -0.385 0.000 1.299 278 Y CB 0.777 38.932 38.460 -0.509 0.000 1.197 278 Y HN 0.673 nan 8.280 nan 0.000 0.517 279 A N 3.829 126.601 122.820 -0.080 0.000 2.900 279 A HA 0.228 4.548 4.320 0.000 0.000 0.246 279 A C 1.131 178.619 177.584 -0.159 0.000 1.725 279 A CA 0.545 52.518 52.037 -0.108 0.000 1.400 279 A CB -2.168 16.720 19.000 -0.186 0.000 0.973 279 A HN 1.123 nan 8.150 nan 0.000 0.635 280 N N -1.011 117.675 118.700 -0.024 0.000 3.699 280 N HA -0.059 4.681 4.740 0.000 0.000 0.355 280 N C 0.851 176.271 175.510 -0.150 0.000 1.094 280 N CA 1.119 54.136 53.050 -0.054 0.000 2.627 280 N CB -0.567 37.861 38.487 -0.098 0.000 0.583 280 N HN 1.383 nan 8.380 nan 0.000 0.831 281 L N -2.828 118.360 121.223 -0.058 0.000 3.898 281 L HA -0.210 4.130 4.340 0.000 0.000 0.382 281 L C 0.875 177.944 176.870 0.332 0.000 0.711 281 L CA 2.134 57.023 54.840 0.083 0.000 2.828 281 L CB -2.113 39.932 42.059 -0.022 0.000 0.852 281 L HN 0.915 nan 8.230 nan 0.000 0.694 282 Y N 0.096 120.402 120.300 0.009 0.000 2.326 282 Y HA 0.359 4.909 4.550 0.000 0.000 0.333 282 Y C 1.019 176.895 175.900 -0.039 0.000 1.240 282 Y CA -0.803 57.150 58.100 -0.245 0.000 1.365 282 Y CB 0.420 38.236 38.460 -1.074 0.000 1.289 282 Y HN -0.029 nan 8.280 nan 0.000 0.548 283 R N 2.490 123.061 120.500 0.118 0.000 2.278 283 R HA 0.212 4.552 4.340 0.000 0.000 0.322 283 R C -1.804 174.553 176.300 0.094 0.000 1.058 283 R CA -0.495 55.678 56.100 0.121 0.000 0.991 283 R CB 0.117 30.426 30.300 0.015 0.000 1.140 283 R HN 0.482 nan 8.270 nan 0.000 0.518 284 Y N 3.266 123.685 120.300 0.198 0.000 2.531 284 Y HA 0.024 4.574 4.550 0.000 0.000 0.347 284 Y C 1.325 177.301 175.900 0.127 0.000 1.024 284 Y CA -0.230 58.003 58.100 0.221 0.000 1.306 284 Y CB 0.470 39.075 38.460 0.241 0.000 1.149 284 Y HN 0.483 nan 8.280 nan 0.000 0.527 285 L N 1.905 123.252 121.223 0.207 0.000 2.162 285 L HA 0.012 4.352 4.340 0.000 0.000 0.205 285 L C 0.796 177.785 176.870 0.199 0.000 1.086 285 L CA 0.680 55.582 54.840 0.102 0.000 0.778 285 L CB -0.133 41.895 42.059 -0.051 0.000 0.928 285 L HN 0.625 nan 8.230 nan 0.000 0.446 286 S N -2.050 113.832 115.700 0.304 0.000 2.570 286 S HA 0.595 5.065 4.470 0.000 0.000 0.270 286 S C -0.627 174.187 174.600 0.357 0.000 1.149 286 S CA -0.701 57.654 58.200 0.259 0.000 0.837 286 S CB 2.340 65.737 63.200 0.328 0.000 1.124 286 S HN -0.074 nan 8.310 nan 0.000 0.465 287 T N 1.996 116.675 114.554 0.210 0.000 2.921 287 T HA 0.595 4.945 4.350 0.000 0.000 0.297 287 T C -0.925 173.768 174.700 -0.011 0.000 1.013 287 T CA -0.419 61.756 62.100 0.125 0.000 0.990 287 T CB 0.866 69.836 68.868 0.171 0.000 1.023 287 T HN 0.660 nan 8.240 nan 0.000 0.447 288 I N 2.336 122.842 120.570 -0.107 0.000 2.465 288 I HA 0.701 4.871 4.170 0.000 0.000 0.291 288 I C -0.274 175.713 176.117 -0.216 0.000 1.014 288 I CA -1.007 60.266 61.300 -0.045 0.000 1.093 288 I CB 1.717 39.788 38.000 0.119 0.000 1.267 288 I HN 0.717 nan 8.210 nan 0.000 0.431 289 A N 6.502 129.235 122.820 -0.144 0.000 2.335 289 A HA 0.735 5.055 4.320 0.000 0.000 0.304 289 A C -1.001 176.659 177.584 0.127 0.000 1.118 289 A CA -0.470 51.497 52.037 -0.115 0.000 0.757 289 A CB 1.285 20.136 19.000 -0.248 0.000 1.188 289 A HN 0.406 nan 8.150 nan 0.000 0.460 290 V N 3.448 123.451 119.914 0.149 0.000 2.347 290 V HA 0.292 4.412 4.120 0.000 0.000 0.280 290 V C -0.620 175.649 176.094 0.292 0.000 1.021 290 V CA -0.399 62.031 62.300 0.215 0.000 0.847 290 V CB 1.128 33.034 31.823 0.138 0.000 0.990 290 V HN 0.779 nan 8.190 nan 0.000 0.444 291 F N 5.332 125.364 119.950 0.136 0.000 2.515 291 F HA 0.356 4.883 4.527 0.000 0.000 0.353 291 F C 0.466 176.134 175.800 -0.220 0.000 1.213 291 F CA -1.758 56.242 58.000 -0.001 0.000 1.194 291 F CB 0.135 39.167 39.000 0.054 0.000 1.488 291 F HN 0.605 nan 8.300 nan 0.000 0.619 292 D N 4.168 124.538 120.400 -0.050 0.000 2.435 292 D HA -0.024 4.616 4.640 0.000 0.000 0.230 292 D C -0.099 175.879 176.300 -0.538 0.000 1.215 292 D CA 0.056 53.697 54.000 -0.598 0.000 0.947 292 D CB -0.308 40.375 40.800 -0.196 0.000 1.048 292 D HN 0.254 nan 8.370 nan 0.000 0.512 293 N N 2.830 120.975 118.700 -0.924 0.000 3.050 293 N HA 0.205 4.945 4.740 0.000 0.000 0.289 293 N C 0.792 176.015 175.510 -0.478 0.000 1.209 293 N CA 0.456 53.023 53.050 -0.806 0.000 1.154 293 N CB -0.443 37.355 38.487 -1.149 0.000 1.444 293 N HN 0.613 nan 8.380 nan 0.000 0.529 294 G N 0.922 109.534 108.800 -0.313 0.000 2.273 294 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 294 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 294 G C 0.956 175.734 174.900 -0.204 0.000 1.047 294 G CA 0.525 45.503 45.100 -0.202 0.000 0.869 294 G HN 1.120 nan 8.290 nan 0.000 0.502 295 G N -2.405 106.228 108.800 -0.278 0.000 2.195 295 G HA2 -0.043 3.917 3.960 0.000 0.000 0.246 295 G HA3 -0.043 3.917 3.960 0.000 0.000 0.246 295 G C 0.432 175.217 174.900 -0.192 0.000 0.984 295 G CA 0.653 45.663 45.100 -0.150 0.000 0.633 295 G HN 1.726 nan 8.290 nan 0.000 0.525 296 S N 0.145 115.600 115.700 -0.407 0.000 2.489 296 S HA 0.765 5.235 4.470 0.000 0.000 0.291 296 S C -0.816 173.401 174.600 -0.638 0.000 1.151 296 S CA -0.323 57.682 58.200 -0.325 0.000 1.082 296 S CB 0.871 63.909 63.200 -0.270 0.000 1.019 296 S HN 0.304 nan 8.310 nan 0.000 0.492 297 F N 2.971 122.813 119.950 -0.181 0.000 2.445 297 F HA 0.437 4.964 4.527 0.000 0.000 0.348 297 F C 0.458 176.191 175.800 -0.111 0.000 1.125 297 F CA -0.859 57.043 58.000 -0.164 0.000 0.983 297 F CB 1.137 40.043 39.000 -0.156 0.000 1.198 297 F HN 0.385 nan 8.300 nan 0.000 0.436 298 N N 1.460 120.151 118.700 -0.015 0.000 2.417 298 N HA 0.491 5.231 4.740 0.000 0.000 0.300 298 N C -0.427 175.144 175.510 0.102 0.000 1.102 298 N CA -0.677 52.385 53.050 0.020 0.000 0.886 298 N CB 2.218 40.678 38.487 -0.045 0.000 1.203 298 N HN 0.568 nan 8.380 nan 0.000 0.496 299 A N 0.663 123.542 122.820 0.099 0.000 3.063 299 A HA 0.456 4.776 4.320 0.000 0.000 0.263 299 A C 1.359 179.051 177.584 0.179 0.000 1.736 299 A CA 0.328 52.444 52.037 0.132 0.000 1.408 299 A CB -1.425 17.633 19.000 0.097 0.000 1.108 299 A HN 0.911 nan 8.150 nan 0.000 0.621 300 G N 1.092 110.059 108.800 0.280 0.000 2.302 300 G HA2 -0.423 3.537 3.960 0.000 0.000 0.263 300 G HA3 -0.423 3.537 3.960 0.000 0.000 0.263 300 G C 1.356 176.336 174.900 0.133 0.000 0.995 300 G CA 1.572 46.825 45.100 0.256 0.000 0.622 300 G HN 1.576 nan 8.290 nan 0.000 0.538 301 T N -0.695 113.919 114.554 0.100 0.000 3.025 301 T HA 0.041 4.391 4.350 0.000 0.000 0.270 301 T C 1.487 176.211 174.700 0.040 0.000 1.126 301 T CA 1.871 64.005 62.100 0.057 0.000 1.105 301 T CB -0.233 68.659 68.868 0.039 0.000 0.884 301 T HN 0.621 nan 8.240 nan 0.000 0.522 302 D N 0.314 120.748 120.400 0.056 0.000 2.368 302 D HA 0.250 4.890 4.640 0.000 0.000 0.218 302 D C 0.173 176.546 176.300 0.123 0.000 1.112 302 D CA -0.497 53.542 54.000 0.065 0.000 0.834 302 D CB -0.285 40.512 40.800 -0.004 0.000 0.953 302 D HN 0.482 nan 8.370 nan 0.000 0.505 303 I N 0.470 121.069 120.570 0.049 0.000 2.545 303 I HA 0.222 4.392 4.170 0.000 0.000 0.292 303 I C 0.600 176.659 176.117 -0.097 0.000 1.040 303 I CA -0.863 60.396 61.300 -0.067 0.000 1.068 303 I CB 2.146 40.049 38.000 -0.162 0.000 1.251 303 I HN -0.270 nan 8.210 nan 0.000 0.424 304 N N 3.825 122.416 118.700 -0.182 0.000 2.220 304 N HA 0.012 4.752 4.740 0.000 0.000 0.182 304 N C -0.575 174.924 175.510 -0.018 0.000 1.023 304 N CA 1.350 54.331 53.050 -0.114 0.000 0.856 304 N CB 0.280 38.651 38.487 -0.193 0.000 0.997 304 N HN 0.627 nan 8.380 nan 0.000 0.429 305 Y N -1.860 118.362 120.300 -0.129 0.000 2.713 305 Y HA 0.642 5.192 4.550 0.000 0.000 0.335 305 Y C -1.770 173.959 175.900 -0.285 0.000 1.222 305 Y CA -1.461 56.547 58.100 -0.153 0.000 1.061 305 Y CB 0.486 38.895 38.460 -0.085 0.000 1.314 305 Y HN -0.281 nan 8.280 nan 0.000 0.453 306 L N 1.601 122.775 121.223 -0.081 0.000 2.333 306 L HA 0.927 5.267 4.340 0.000 0.000 0.263 306 L C -0.142 176.610 176.870 -0.196 0.000 1.014 306 L CA -0.546 54.007 54.840 -0.479 0.000 0.820 306 L CB 2.219 43.500 42.059 -1.298 0.000 1.352 306 L HN 0.897 nan 8.230 nan 0.000 0.421 307 S N -0.159 115.325 115.700 -0.361 0.000 2.636 307 S HA 0.546 5.016 4.470 0.000 0.000 0.266 307 S C -2.095 172.389 174.600 -0.194 0.000 1.147 307 S CA -0.635 57.532 58.200 -0.055 0.000 0.815 307 S CB 1.532 64.724 63.200 -0.013 0.000 1.119 307 S HN 0.576 nan 8.310 nan 0.000 0.470 308 Q N 1.244 121.042 119.800 -0.004 0.000 2.330 308 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 308 Q C -0.946 175.053 176.000 -0.003 0.000 1.022 308 Q CA -0.584 55.242 55.803 0.038 0.000 0.796 308 Q CB 2.252 31.062 28.738 0.120 0.000 1.271 308 Q HN 0.551 nan 8.270 nan 0.000 0.450 309 R N 1.103 121.606 120.500 0.004 0.000 2.686 309 R HA 0.556 4.896 4.340 0.000 0.000 0.283 309 R C -0.852 175.434 176.300 -0.024 0.000 0.978 309 R CA -0.228 55.857 56.100 -0.025 0.000 0.897 309 R CB 1.705 31.990 30.300 -0.024 0.000 1.192 309 R HN 0.743 nan 8.270 nan 0.000 0.457 310 T N 0.047 114.566 114.554 -0.058 0.000 2.948 310 T HA 0.581 4.931 4.350 0.000 0.000 0.285 310 T C 0.219 174.904 174.700 -0.024 0.000 1.019 310 T CA -0.751 61.316 62.100 -0.055 0.000 1.013 310 T CB 1.571 70.366 68.868 -0.122 0.000 1.117 310 T HN 0.647 nan 8.240 nan 0.000 0.533 311 A N 0.916 123.734 122.820 -0.003 0.000 2.535 311 A HA 0.510 4.830 4.320 0.000 0.000 0.290 311 A C 1.316 178.896 177.584 -0.007 0.000 1.270 311 A CA 0.421 52.457 52.037 -0.001 0.000 0.937 311 A CB -2.207 16.799 19.000 0.010 0.000 1.096 311 A HN 1.977 nan 8.150 nan 0.000 0.534 312 N N 0.006 118.697 118.700 -0.015 0.000 2.542 312 N HA 0.378 5.118 4.740 0.000 0.000 0.218 312 N C 1.126 176.623 175.510 -0.023 0.000 1.607 312 N CA 0.809 53.849 53.050 -0.017 0.000 3.190 312 N CB -1.913 36.563 38.487 -0.018 0.000 1.504 312 N HN 2.273 nan 8.380 nan 0.000 1.106 313 F N -0.293 119.643 119.950 -0.024 0.000 3.048 313 F HA -0.097 4.430 4.527 0.000 0.000 0.287 313 F C 1.019 176.797 175.800 -0.037 0.000 0.796 313 F CA 1.778 59.762 58.000 -0.027 0.000 1.111 313 F CB -2.196 36.791 39.000 -0.023 0.000 1.320 313 F HN 1.534 nan 8.300 nan 0.000 0.430 314 S N 1.419 117.094 115.700 -0.041 0.000 2.439 314 S HA 0.458 4.928 4.470 0.000 0.000 0.282 314 S C -0.305 174.258 174.600 -0.060 0.000 1.170 314 S CA -0.000 58.169 58.200 -0.050 0.000 1.054 314 S CB 0.305 63.476 63.200 -0.049 0.000 0.956 314 S HN 0.486 nan 8.310 nan 0.000 0.490 315 D N 3.411 123.772 120.400 -0.064 0.000 2.264 315 D HA 0.147 4.787 4.640 0.000 0.000 0.250 315 D C 1.127 177.390 176.300 -0.063 0.000 1.113 315 D CA -0.008 53.953 54.000 -0.065 0.000 0.871 315 D CB 1.754 42.504 40.800 -0.083 0.000 1.167 315 D HN 0.714 nan 8.370 nan 0.000 0.447 316 T N -0.446 114.072 114.554 -0.060 0.000 3.065 316 T HA 0.003 4.353 4.350 0.000 0.000 0.252 316 T C 0.977 175.651 174.700 -0.044 0.000 1.099 316 T CA -0.119 61.944 62.100 -0.061 0.000 1.063 316 T CB 0.170 68.988 68.868 -0.084 0.000 0.948 316 T HN 0.592 nan 8.240 nan 0.000 0.506 317 R N 0.275 120.764 120.500 -0.019 0.000 2.714 317 R HA 0.311 4.651 4.340 0.000 0.000 0.214 317 R C -0.867 175.482 176.300 0.082 0.000 1.474 317 R CA -0.648 55.455 56.100 0.004 0.000 1.435 317 R CB -0.315 29.961 30.300 -0.041 0.000 1.517 317 R HN 0.085 nan 8.270 nan 0.000 0.748 318 K N 2.981 123.387 120.400 0.010 0.000 2.292 318 K HA 0.280 4.600 4.320 0.000 0.000 0.290 318 K C -0.947 175.662 176.600 0.015 0.000 1.083 318 K CA -0.169 56.100 56.287 -0.030 0.000 0.918 318 K CB 0.434 32.809 32.500 -0.209 0.000 1.089 318 K HN 0.446 nan 8.250 nan 0.000 0.473 319 L N 3.379 124.704 121.223 0.170 0.000 2.370 319 L HA 0.354 4.694 4.340 0.000 0.000 0.266 319 L C -0.295 176.709 176.870 0.223 0.000 1.002 319 L CA -1.384 53.578 54.840 0.204 0.000 0.818 319 L CB 1.928 44.170 42.059 0.305 0.000 1.325 319 L HN 0.716 nan 8.230 nan 0.000 0.418 320 D N 0.697 121.200 120.400 0.171 0.000 2.368 320 D HA 0.127 4.767 4.640 0.000 0.000 0.240 320 D C -2.097 174.311 176.300 0.181 0.000 1.169 320 D CA -1.146 52.947 54.000 0.155 0.000 0.906 320 D CB 0.628 41.498 40.800 0.118 0.000 1.187 320 D HN 0.208 nan 8.370 nan 0.000 0.435 321 P HA -0.197 nan 4.420 nan 0.000 0.216 321 P C 1.005 178.468 177.300 0.271 0.000 1.153 321 P CA 1.501 64.696 63.100 0.159 0.000 0.858 321 P CB 0.112 31.869 31.700 0.095 0.000 0.789 322 K N -1.212 119.311 120.400 0.204 0.000 2.097 322 K HA -0.048 4.272 4.320 0.000 0.000 0.205 322 K C 1.915 178.634 176.600 0.199 0.000 1.050 322 K CA 1.542 57.944 56.287 0.193 0.000 0.938 322 K CB -0.626 31.954 32.500 0.134 0.000 0.718 322 K HN 0.164 nan 8.250 nan 0.000 0.442 323 T N 0.473 115.142 114.554 0.192 0.000 2.904 323 T HA -0.143 4.207 4.350 0.000 0.000 0.267 323 T C 1.183 176.006 174.700 0.204 0.000 1.059 323 T CA 0.600 62.796 62.100 0.160 0.000 1.137 323 T CB -0.133 68.810 68.868 0.125 0.000 0.879 323 T HN 0.427 nan 8.240 nan 0.000 0.467 324 W N 2.277 123.642 121.300 0.109 0.000 2.355 324 W HA -0.090 4.570 4.660 0.000 0.000 0.309 324 W C 2.467 179.104 176.519 0.196 0.000 1.206 324 W CA 1.296 58.727 57.345 0.143 0.000 1.284 324 W CB -0.639 28.910 29.460 0.148 0.000 1.145 324 W HN 0.293 nan 8.180 nan 0.000 0.502 325 A N 0.944 124.058 122.820 0.490 0.000 1.933 325 A HA -0.088 4.232 4.320 0.000 0.000 0.218 325 A C 2.199 179.905 177.584 0.203 0.000 1.175 325 A CA 2.687 54.949 52.037 0.376 0.000 0.628 325 A CB -1.255 17.939 19.000 0.323 0.000 0.814 325 A HN 0.305 nan 8.150 nan 0.000 0.444 326 A N -0.825 122.086 122.820 0.150 0.000 1.908 326 A HA -0.213 4.107 4.320 0.000 0.000 0.218 326 A C 2.094 179.708 177.584 0.050 0.000 1.181 326 A CA 1.746 53.834 52.037 0.085 0.000 0.627 326 A CB -0.486 18.555 19.000 0.069 0.000 0.818 326 A HN 0.514 nan 8.150 nan 0.000 0.445 327 Q N -0.537 119.268 119.800 0.008 0.000 2.124 327 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 327 Q C 2.114 178.130 176.000 0.026 0.000 0.977 327 Q CA 1.986 57.764 55.803 -0.041 0.000 0.850 327 Q CB -1.222 27.403 28.738 -0.189 0.000 0.901 327 Q HN 0.647 nan 8.270 nan 0.000 0.429 328 T N 1.042 115.651 114.554 0.092 0.000 2.821 328 T HA -0.052 4.298 4.350 0.000 0.000 0.267 328 T C 1.808 176.571 174.700 0.105 0.000 1.046 328 T CA 0.711 62.938 62.100 0.212 0.000 1.139 328 T CB -0.034 69.059 68.868 0.376 0.000 0.871 328 T HN 0.258 nan 8.240 nan 0.000 0.454 329 R N 0.703 121.245 120.500 0.070 0.000 2.152 329 R HA 0.037 4.377 4.340 0.000 0.000 0.232 329 R C 2.440 178.746 176.300 0.009 0.000 1.117 329 R CA 0.748 56.859 56.100 0.019 0.000 0.981 329 R CB -0.048 30.268 30.300 0.027 0.000 0.870 329 R HN 0.210 nan 8.270 nan 0.000 0.451 330 R N 0.133 120.649 120.500 0.026 0.000 2.189 330 R HA 0.022 4.362 4.340 0.000 0.000 0.218 330 R C 1.886 178.202 176.300 0.026 0.000 1.074 330 R CA 0.711 56.823 56.100 0.019 0.000 0.991 330 R CB 0.028 30.340 30.300 0.020 0.000 0.883 330 R HN 0.164 nan 8.270 nan 0.000 0.457 331 R N 0.506 121.036 120.500 0.050 0.000 2.105 331 R HA 0.139 4.479 4.340 0.000 0.000 0.214 331 R C 2.052 178.344 176.300 -0.012 0.000 1.091 331 R CA 0.838 56.977 56.100 0.066 0.000 1.007 331 R CB -0.036 30.382 30.300 0.197 0.000 0.912 331 R HN 0.311 nan 8.270 nan 0.000 0.450 332 I N -3.757 116.764 120.570 -0.081 0.000 4.050 332 I HA 0.472 4.642 4.170 0.000 0.000 0.327 332 I C 0.487 176.514 176.117 -0.150 0.000 1.473 332 I CA 0.105 61.301 61.300 -0.172 0.000 1.124 332 I CB 0.836 38.600 38.000 -0.392 0.000 1.129 332 I HN -0.025 nan 8.210 nan 0.000 0.428 333 A N 0.246 123.010 122.820 -0.092 0.000 2.861 333 A HA -0.222 4.098 4.320 0.000 0.000 0.261 333 A C 0.651 178.188 177.584 -0.079 0.000 1.351 333 A CA 1.705 53.700 52.037 -0.070 0.000 0.904 333 A CB -2.288 16.673 19.000 -0.064 0.000 1.076 333 A HN 0.804 nan 8.150 nan 0.000 0.729 334 T N -1.888 112.600 114.554 -0.110 0.000 2.654 334 T HA 0.497 4.847 4.350 0.000 0.000 0.303 334 T C -2.134 172.486 174.700 -0.132 0.000 1.656 334 T CA 0.136 62.175 62.100 -0.102 0.000 0.971 334 T CB 0.937 69.737 68.868 -0.114 0.000 1.811 334 T HN 0.286 nan 8.240 nan 0.000 0.483 335 D N 0.561 120.903 120.400 -0.096 0.000 2.217 335 D HA 0.515 5.155 4.640 0.000 0.000 0.248 335 D C -0.288 175.925 176.300 -0.145 0.000 1.008 335 D CA -0.131 53.832 54.000 -0.061 0.000 0.914 335 D CB 0.826 41.644 40.800 0.030 0.000 1.182 335 D HN 0.338 nan 8.370 nan 0.000 0.451 336 F N 0.581 120.474 119.950 -0.096 0.000 2.435 336 F HA 0.217 4.744 4.527 0.000 0.000 0.316 336 F C -1.337 174.368 175.800 -0.158 0.000 1.220 336 F CA -1.254 56.613 58.000 -0.222 0.000 1.241 336 F CB 0.054 38.817 39.000 -0.396 0.000 1.234 336 F HN 0.061 nan 8.300 nan 0.000 0.569 337 P HA -0.010 nan 4.420 nan 0.000 0.270 337 P C -1.156 176.180 177.300 0.061 0.000 1.227 337 P CA -0.257 62.913 63.100 0.118 0.000 0.788 337 P CB 0.333 32.203 31.700 0.282 0.000 0.926 338 K N 1.178 121.620 120.400 0.070 0.000 2.530 338 K HA 0.105 4.425 4.320 0.000 0.000 0.280 338 K C 1.300 177.961 176.600 0.101 0.000 1.004 338 K CA 1.289 57.617 56.287 0.069 0.000 1.071 338 K CB -0.766 31.792 32.500 0.097 0.000 0.876 338 K HN 0.861 nan 8.250 nan 0.000 0.487 339 G N 1.184 109.990 108.800 0.010 0.000 2.179 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.260 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.260 339 G C 0.033 174.847 174.900 -0.142 0.000 0.977 339 G CA 0.076 45.226 45.100 0.082 0.000 0.641 339 G HN 0.431 nan 8.290 nan 0.000 0.533 340 V N 1.048 120.732 119.914 -0.384 0.000 2.370 340 V HA 0.645 4.765 4.120 0.000 0.000 0.279 340 V C -0.270 175.440 176.094 -0.640 0.000 1.029 340 V CA -0.769 61.303 62.300 -0.380 0.000 0.870 340 V CB 0.812 32.410 31.823 -0.374 0.000 0.984 340 V HN 0.254 nan 8.190 nan 0.000 0.451 341 Y N 4.184 124.522 120.300 0.064 0.000 2.393 341 Y HA 0.617 5.167 4.550 0.000 0.000 0.341 341 Y C -0.503 175.571 175.900 0.289 0.000 0.988 341 Y CA -0.778 57.459 58.100 0.228 0.000 1.078 341 Y CB 1.831 40.348 38.460 0.094 0.000 1.203 341 Y HN 0.633 nan 8.280 nan 0.000 0.453 342 Y N 2.248 122.846 120.300 0.496 0.000 2.468 342 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 342 Y C -1.197 175.020 175.900 0.529 0.000 1.021 342 Y CA -1.835 56.459 58.100 0.323 0.000 1.079 342 Y CB 1.732 40.295 38.460 0.172 0.000 1.226 342 Y HN 0.800 nan 8.280 nan 0.000 0.460 343 C N 6.595 125.668 119.300 -0.378 0.000 2.505 343 C HA 0.363 4.823 4.460 0.000 0.000 0.342 343 C C -1.315 173.303 174.990 -0.620 0.000 1.121 343 C CA -0.715 58.136 59.018 -0.278 0.000 1.306 343 C CB -0.053 27.908 27.740 0.368 0.000 1.897 343 C HN 0.888 nan 8.230 nan 0.000 0.446 344 D N 3.906 124.004 120.400 -0.503 0.000 2.280 344 D HA 0.301 4.941 4.640 0.000 0.000 0.243 344 D C 0.103 176.373 176.300 -0.050 0.000 1.129 344 D CA 0.319 54.192 54.000 -0.212 0.000 0.848 344 D CB 0.762 41.567 40.800 0.007 0.000 1.107 344 D HN 0.712 nan 8.370 nan 0.000 0.471 345 N N 3.417 122.131 118.700 0.024 0.000 2.377 345 N HA 0.094 4.834 4.740 0.000 0.000 0.259 345 N C 1.104 176.652 175.510 0.063 0.000 1.332 345 N CA -0.163 52.917 53.050 0.050 0.000 0.877 345 N CB 0.700 39.232 38.487 0.074 0.000 1.299 345 N HN 0.358 nan 8.380 nan 0.000 0.501 346 R N 0.537 121.080 120.500 0.072 0.000 2.083 346 R HA -0.067 4.273 4.340 0.000 0.000 0.237 346 R C 0.726 177.045 176.300 0.031 0.000 1.137 346 R CA 1.290 57.426 56.100 0.059 0.000 0.951 346 R CB 0.060 30.436 30.300 0.127 0.000 0.851 346 R HN 0.069 nan 8.270 nan 0.000 0.434 347 D N 0.228 120.655 120.400 0.045 0.000 2.224 347 D HA -0.029 4.611 4.640 0.000 0.000 0.205 347 D C 0.135 176.459 176.300 0.040 0.000 0.965 347 D CA 1.250 55.272 54.000 0.038 0.000 0.852 347 D CB 0.243 41.066 40.800 0.039 0.000 0.947 347 D HN 0.104 nan 8.370 nan 0.000 0.494 348 K N 0.638 121.070 120.400 0.054 0.000 2.827 348 K HA 0.278 4.598 4.320 0.000 0.000 0.186 348 K C -2.747 173.919 176.600 0.109 0.000 1.093 348 K CA -1.447 54.890 56.287 0.083 0.000 0.993 348 K CB 2.390 34.944 32.500 0.091 0.000 1.199 348 K HN -0.108 nan 8.250 nan 0.000 0.598 349 P HA -0.058 nan 4.420 nan 0.000 0.265 349 P C -0.075 177.354 177.300 0.215 0.000 1.187 349 P CA -0.119 63.055 63.100 0.123 0.000 0.766 349 P CB 0.451 32.194 31.700 0.071 0.000 0.820 350 I N 3.731 124.422 120.570 0.202 0.000 2.598 350 I HA -0.019 4.151 4.170 0.000 0.000 0.284 350 I C -0.004 176.341 176.117 0.379 0.000 1.140 350 I CA 0.364 61.780 61.300 0.194 0.000 1.420 350 I CB -1.070 36.736 38.000 -0.324 0.000 1.387 350 I HN 0.417 nan 8.210 nan 0.000 0.553 351 Y N 6.529 126.938 120.300 0.181 0.000 2.359 351 Y HA 0.216 4.766 4.550 0.000 0.000 0.336 351 Y C 0.317 176.150 175.900 -0.112 0.000 1.098 351 Y CA -1.334 56.781 58.100 0.025 0.000 1.272 351 Y CB 0.873 39.291 38.460 -0.071 0.000 1.112 351 Y HN 0.709 nan 8.280 nan 0.000 0.481 352 T N 2.345 116.809 114.554 -0.150 0.000 2.903 352 T HA 0.377 4.727 4.350 0.000 0.000 0.314 352 T C 0.851 175.221 174.700 -0.550 0.000 1.078 352 T CA 0.602 62.581 62.100 -0.201 0.000 1.114 352 T CB 0.828 69.652 68.868 -0.073 0.000 0.987 352 T HN 0.944 nan 8.240 nan 0.000 0.548 353 L N -1.108 119.880 121.223 -0.392 0.000 3.294 353 L HA -0.181 4.159 4.340 0.000 0.000 0.437 353 L C 1.615 178.252 176.870 -0.389 0.000 0.749 353 L CA 1.226 55.831 54.840 -0.390 0.000 2.510 353 L CB -1.497 40.255 42.059 -0.512 0.000 1.159 353 L HN 0.834 nan 8.230 nan 0.000 0.602 354 Q N 0.367 119.856 119.800 -0.518 0.000 2.391 354 Q HA 0.070 4.410 4.340 0.000 0.000 0.243 354 Q C -0.189 175.566 176.000 -0.408 0.000 0.874 354 Q CA 0.852 56.357 55.803 -0.498 0.000 0.950 354 Q CB 0.904 29.228 28.738 -0.690 0.000 1.103 354 Q HN 0.636 nan 8.270 nan 0.000 0.544 355 Y N -2.325 117.946 120.300 -0.048 0.000 2.988 355 Y HA 0.547 5.097 4.550 0.000 0.000 0.241 355 Y C -0.048 175.828 175.900 -0.040 0.000 0.904 355 Y CA -0.931 57.151 58.100 -0.031 0.000 1.146 355 Y CB -0.425 38.029 38.460 -0.011 0.000 1.178 355 Y HN 0.156 nan 8.280 nan 0.000 0.584 356 G N 1.765 110.639 108.800 0.123 0.000 2.907 356 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 356 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 356 G C -0.336 174.620 174.900 0.094 0.000 1.448 356 G CA -0.253 44.890 45.100 0.073 0.000 0.911 356 G HN 0.651 nan 8.290 nan 0.000 0.553 357 N N -0.863 117.866 118.700 0.047 0.000 2.454 357 N HA 0.329 5.069 4.740 0.000 0.000 0.254 357 N C 0.242 175.797 175.510 0.075 0.000 1.228 357 N CA 0.261 53.341 53.050 0.050 0.000 0.900 357 N CB 1.399 39.897 38.487 0.018 0.000 1.089 357 N HN 0.584 nan 8.380 nan 0.000 0.449 358 V N -0.239 119.745 119.914 0.117 0.000 2.864 358 V HA 0.825 4.945 4.120 0.000 0.000 0.314 358 V C 0.600 176.856 176.094 0.271 0.000 1.073 358 V CA -0.870 61.511 62.300 0.134 0.000 0.956 358 V CB 2.118 33.980 31.823 0.064 0.000 1.023 358 V HN 0.811 nan 8.190 nan 0.000 0.435 359 G N 0.819 109.764 108.800 0.242 0.000 2.612 359 G HA2 0.651 4.611 3.960 0.000 0.000 0.298 359 G HA3 0.651 4.611 3.960 0.000 0.000 0.298 359 G C -1.954 173.099 174.900 0.254 0.000 1.336 359 G CA -0.587 44.630 45.100 0.195 0.000 0.953 359 G HN 0.479 nan 8.290 nan 0.000 0.482 360 F N 1.928 121.878 119.950 -0.001 0.000 2.408 360 F HA 0.655 5.182 4.527 0.000 0.000 0.344 360 F C -0.242 175.542 175.800 -0.026 0.000 1.112 360 F CA -0.472 57.559 58.000 0.052 0.000 1.096 360 F CB 1.675 40.653 39.000 -0.037 0.000 1.129 360 F HN 0.281 nan 8.300 nan 0.000 0.486 361 V N 6.449 126.070 119.914 -0.488 0.000 2.555 361 V HA 0.599 4.719 4.120 0.000 0.000 0.302 361 V C -0.870 175.000 176.094 -0.373 0.000 1.038 361 V CA -0.867 61.266 62.300 -0.278 0.000 0.887 361 V CB 1.680 33.421 31.823 -0.137 0.000 0.991 361 V HN 0.574 nan 8.190 nan 0.000 0.434 362 V N 3.739 123.537 119.914 -0.193 0.000 2.525 362 V HA 0.468 4.588 4.120 0.000 0.000 0.299 362 V C -0.414 175.479 176.094 -0.335 0.000 1.034 362 V CA -0.654 61.461 62.300 -0.309 0.000 0.863 362 V CB 2.019 33.663 31.823 -0.298 0.000 0.999 362 V HN 0.886 nan 8.190 nan 0.000 0.423 363 N N 6.719 125.081 118.700 -0.563 0.000 2.558 363 N HA 0.377 5.117 4.740 0.000 0.000 0.242 363 N C -2.778 172.442 175.510 -0.483 0.000 0.979 363 N CA -1.645 51.044 53.050 -0.601 0.000 0.931 363 N CB 2.542 40.330 38.487 -1.165 0.000 1.122 363 N HN 0.343 nan 8.380 nan 0.000 0.508 364 P HA 0.148 nan 4.420 nan 0.000 0.279 364 P C 0.163 177.391 177.300 -0.120 0.000 1.239 364 P CA -0.181 62.790 63.100 -0.215 0.000 0.789 364 P CB 1.998 33.568 31.700 -0.218 0.000 0.933 365 K N 1.640 122.009 120.400 -0.051 0.000 2.211 365 K HA 0.084 4.404 4.320 0.000 0.000 0.201 365 K C -0.114 176.480 176.600 -0.009 0.000 1.052 365 K CA 0.897 57.163 56.287 -0.034 0.000 0.973 365 K CB 0.332 32.820 32.500 -0.019 0.000 0.766 365 K HN 0.428 nan 8.250 nan 0.000 0.466 366 T N 0.584 115.152 114.554 0.024 0.000 2.916 366 T HA 0.408 4.758 4.350 0.000 0.000 0.298 366 T C -1.538 173.190 174.700 0.046 0.000 1.031 366 T CA -0.706 61.400 62.100 0.009 0.000 0.993 366 T CB 2.343 71.199 68.868 -0.021 0.000 1.045 366 T HN -0.191 nan 8.240 nan 0.000 0.454 367 V N 4.124 124.045 119.914 0.012 0.000 2.419 367 V HA 0.412 4.532 4.120 0.000 0.000 0.287 367 V C -0.351 175.722 176.094 -0.035 0.000 1.017 367 V CA -1.112 61.202 62.300 0.024 0.000 0.844 367 V CB 1.502 33.332 31.823 0.011 0.000 1.011 367 V HN 0.774 nan 8.190 nan 0.000 0.429 368 N N 2.340 120.992 118.700 -0.080 0.000 2.379 368 N HA 0.231 4.971 4.740 0.000 0.000 0.260 368 N C 0.028 175.494 175.510 -0.072 0.000 1.254 368 N CA -0.491 52.505 53.050 -0.091 0.000 0.958 368 N CB 0.748 39.151 38.487 -0.139 0.000 1.208 368 N HN 0.779 nan 8.380 nan 0.000 0.532 369 Q N 0.575 120.338 119.800 -0.063 0.000 2.337 369 Q HA -0.015 4.325 4.340 0.000 0.000 0.270 369 Q C -0.503 175.464 176.000 -0.054 0.000 1.002 369 Q CA 0.122 55.896 55.803 -0.047 0.000 0.888 369 Q CB 0.162 28.878 28.738 -0.037 0.000 1.222 369 Q HN 0.436 nan 8.270 nan 0.000 0.400 370 N N 0.343 119.019 118.700 -0.040 0.000 2.776 370 N HA -0.184 4.556 4.740 0.000 0.000 0.249 370 N C -1.242 174.238 175.510 -0.050 0.000 1.111 370 N CA 0.954 53.982 53.050 -0.036 0.000 0.711 370 N CB -1.662 36.806 38.487 -0.032 0.000 1.065 370 N HN 0.638 nan 8.380 nan 0.000 0.556 371 A N 0.813 123.603 122.820 -0.051 0.000 2.371 371 A HA 0.668 4.988 4.320 0.000 0.000 0.257 371 A C 0.873 178.446 177.584 -0.019 0.000 1.089 371 A CA 0.188 52.209 52.037 -0.027 0.000 0.794 371 A CB 0.625 19.648 19.000 0.039 0.000 1.029 371 A HN 0.463 nan 8.150 nan 0.000 0.488 372 R N 0.781 121.298 120.500 0.028 0.000 2.690 372 R HA 0.605 4.945 4.340 0.000 0.000 0.269 372 R C -2.133 174.195 176.300 0.047 0.000 1.037 372 R CA -0.927 55.166 56.100 -0.012 0.000 0.877 372 R CB 0.868 31.185 30.300 0.028 0.000 1.255 372 R HN 0.455 nan 8.270 nan 0.000 0.467 373 L N 2.626 123.857 121.223 0.013 0.000 2.296 373 L HA 0.478 4.818 4.340 0.000 0.000 0.286 373 L C -0.647 176.292 176.870 0.116 0.000 1.023 373 L CA -1.031 53.848 54.840 0.066 0.000 0.812 373 L CB 1.659 43.755 42.059 0.062 0.000 1.223 373 L HN 0.445 nan 8.230 nan 0.000 0.421 374 L N 4.832 126.141 121.223 0.144 0.000 2.257 374 L HA 0.421 4.761 4.340 0.000 0.000 0.290 374 L C -0.198 176.742 176.870 0.118 0.000 1.044 374 L CA -0.315 54.644 54.840 0.198 0.000 0.810 374 L CB 1.109 43.363 42.059 0.326 0.000 1.193 374 L HN 0.487 nan 8.230 nan 0.000 0.425 375 M N 2.852 122.442 119.600 -0.016 0.000 2.209 375 M HA 0.456 4.936 4.480 0.000 0.000 0.355 375 M C 0.333 176.342 176.300 -0.486 0.000 1.171 375 M CA -0.338 54.773 55.300 -0.315 0.000 1.069 375 M CB 1.352 33.714 32.600 -0.398 0.000 1.622 375 M HN 0.559 nan 8.290 nan 0.000 0.459 376 G N 3.517 111.903 108.800 -0.690 0.000 2.544 376 G HA2 0.680 4.640 3.960 0.000 0.000 0.313 376 G HA3 0.680 4.640 3.960 0.000 0.000 0.313 376 G C -1.782 172.742 174.900 -0.628 0.000 1.316 376 G CA -0.251 44.243 45.100 -1.010 0.000 0.944 376 G HN 0.597 nan 8.290 nan 0.000 0.489 377 Y N 0.232 120.585 120.300 0.089 0.000 2.485 377 Y HA 0.579 5.129 4.550 0.000 0.000 0.345 377 Y C 0.297 176.453 175.900 0.427 0.000 0.998 377 Y CA -0.934 57.403 58.100 0.396 0.000 1.059 377 Y CB 2.807 41.626 38.460 0.598 0.000 1.234 377 Y HN 0.488 nan 8.280 nan 0.000 0.461 378 E N 2.747 123.282 120.200 0.557 0.000 2.191 378 E HA 0.425 4.775 4.350 0.000 0.000 0.263 378 E C -1.872 174.890 176.600 0.270 0.000 0.881 378 E CA -0.673 55.893 56.400 0.276 0.000 0.757 378 E CB 1.262 31.150 29.700 0.314 0.000 1.147 378 E HN 0.585 nan 8.360 nan 0.000 0.414 379 Y N 1.734 122.037 120.300 0.005 0.000 2.670 379 Y HA 0.570 5.120 4.550 0.000 0.000 0.334 379 Y C -1.884 173.972 175.900 -0.074 0.000 1.185 379 Y CA -1.467 56.539 58.100 -0.156 0.000 1.053 379 Y CB 1.016 39.232 38.460 -0.407 0.000 1.298 379 Y HN 0.285 nan 8.280 nan 0.000 0.459 380 F N 0.811 120.862 119.950 0.168 0.000 2.480 380 F HA 0.708 5.235 4.527 0.000 0.000 0.329 380 F C 0.222 176.085 175.800 0.104 0.000 1.091 380 F CA -0.910 57.135 58.000 0.075 0.000 0.972 380 F CB 2.518 41.508 39.000 -0.016 0.000 1.150 380 F HN 0.740 nan 8.300 nan 0.000 0.467 381 T N 1.053 115.759 114.554 0.253 0.000 2.853 381 T HA 0.292 4.642 4.350 0.000 0.000 0.311 381 T C -1.039 173.711 174.700 0.083 0.000 1.307 381 T CA -0.514 61.686 62.100 0.167 0.000 1.019 381 T CB 1.558 70.508 68.868 0.137 0.000 1.264 381 T HN 0.484 nan 8.240 nan 0.000 0.497 382 S N 2.131 117.877 115.700 0.077 0.000 2.565 382 S HA 0.384 4.854 4.470 0.000 0.000 0.276 382 S C 0.368 174.985 174.600 0.029 0.000 1.326 382 S CA -0.586 57.635 58.200 0.034 0.000 1.045 382 S CB 0.616 63.838 63.200 0.036 0.000 0.918 382 S HN 0.660 nan 8.310 nan 0.000 0.505 383 R N 0.893 121.396 120.500 0.005 0.000 2.726 383 R HA 0.417 4.757 4.340 0.000 0.000 0.272 383 R C 1.467 177.779 176.300 0.021 0.000 1.097 383 R CA 0.993 57.094 56.100 0.002 0.000 1.198 383 R CB -0.374 29.927 30.300 0.002 0.000 1.114 383 R HN 0.928 nan 8.270 nan 0.000 0.550 384 T N -2.202 112.367 114.554 0.025 0.000 12.481 384 T HA -0.342 4.008 4.350 0.000 0.000 0.418 384 T C 0.470 175.191 174.700 0.035 0.000 1.450 384 T CA 2.901 65.020 62.100 0.031 0.000 2.393 384 T CB -1.917 66.967 68.868 0.027 0.000 2.837 384 T HN 1.173 nan 8.240 nan 0.000 0.792 385 E N 0.000 120.223 120.200 0.039 0.000 2.725 385 E HA 0.000 4.350 4.350 0.000 0.000 0.291 385 E CA 0.000 nan 56.400 nan 0.000 0.976 385 E CB 0.000 nan 29.700 nan 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440