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 1aus_1_N DATA FIRST_RESID 20 DATA SEQUENCE YKLTYYTPEY ETLDTDILAA FRVSPQPGVP PEEAGAAVAA ESSTGTWTTV DATA SEQUENCE WTDGLTNLDR YKGRCYHIEP VAGEENQYIC YVAYPLDLFE EGSVTNMFTS DATA SEQUENCE IVGNVFGFKA LRALRLEDLR IPVAYVKTFQ GPPHGIQVER DKLNKYGRPL DATA SEQUENCE LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TKDDENVNSQ PFMRWRDRFL DATA SEQUENCE FCAEALYKAQ AETGEIKGHY LNATAGTCED MMKRAVFARE LGVPIVMHDY DATA SEQUENCE LTGGFTANTT LSHYCRDNGL LLHIHRAMHA VIDRQKNHGM HFRVLAKALR DATA SEQUENCE LSGGDHIHSG TVVXXXXXER DITLGFVDLL RDDYTEKDRS RGIYFTQSWV DATA SEQUENCE STPGVLPVAS GGIHVWHMPA LTEIFGDDSV LQFGGGTLGH PWGNAPGAVA DATA SEQUENCE NRVALEACVQ ARNEGRDLAR EGNTIIREAT KWSPELAAAC EVWK 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 20 Y HA 0.000 nan 4.550 nan 0.000 0.201 20 Y C 0.000 176.048 175.900 0.246 0.000 1.272 20 Y CA 0.000 58.267 58.100 0.278 0.000 1.940 20 Y CB 0.000 38.530 38.460 0.117 0.000 1.050 21 K N 1.191 121.787 120.400 0.326 0.000 2.128 21 K HA -0.287 4.033 4.320 -0.001 0.000 0.220 21 K C 1.671 178.402 176.600 0.218 0.000 1.049 21 K CA 2.768 59.188 56.287 0.222 0.000 0.948 21 K CB -1.294 31.284 32.500 0.130 0.000 0.742 21 K HN 0.265 nan 8.250 nan 0.000 0.465 22 L N 1.154 122.474 121.223 0.160 0.000 2.005 22 L HA -0.106 4.234 4.340 -0.001 0.000 0.207 22 L C 2.300 179.189 176.870 0.031 0.000 1.072 22 L CA 2.417 57.314 54.840 0.094 0.000 0.744 22 L CB -0.803 41.291 42.059 0.058 0.000 0.895 22 L HN 0.556 nan 8.230 nan 0.000 0.433 23 T N -2.250 112.298 114.554 -0.009 0.000 2.904 23 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 23 T C 1.348 175.769 174.700 -0.464 0.000 1.059 23 T CA 1.378 63.303 62.100 -0.292 0.000 1.137 23 T CB -0.282 68.285 68.868 -0.501 0.000 0.879 23 T HN 0.274 nan 8.240 nan 0.000 0.467 24 Y N -1.174 119.150 120.300 0.039 0.000 2.462 24 Y HA 0.359 4.908 4.550 -0.001 0.000 0.253 24 Y C 0.422 176.357 175.900 0.058 0.000 1.095 24 Y CA -1.243 56.853 58.100 -0.007 0.000 1.283 24 Y CB 0.300 38.707 38.460 -0.088 0.000 1.138 24 Y HN 0.147 nan 8.280 nan 0.000 0.522 25 Y N 1.763 122.115 120.300 0.086 0.000 2.454 25 Y HA 0.406 4.955 4.550 -0.001 0.000 0.345 25 Y C -0.428 175.500 175.900 0.047 0.000 0.970 25 Y CA -1.072 57.063 58.100 0.058 0.000 1.204 25 Y CB 0.607 39.096 38.460 0.049 0.000 1.122 25 Y HN -0.136 nan 8.280 nan 0.000 0.514 26 T N 9.328 123.721 114.554 -0.270 0.000 3.327 26 T HA 0.181 4.530 4.350 -0.001 0.000 0.373 26 T C -1.997 172.583 174.700 -0.199 0.000 1.589 26 T CA -1.053 60.910 62.100 -0.228 0.000 1.497 26 T CB 0.777 69.593 68.868 -0.088 0.000 1.032 26 T HN 0.489 nan 8.240 nan 0.000 0.640 27 P HA -0.099 nan 4.420 nan 0.000 0.228 27 P C 0.993 178.290 177.300 -0.005 0.000 1.151 27 P CA 0.928 63.910 63.100 -0.197 0.000 0.770 27 P CB 0.428 31.951 31.700 -0.294 0.000 0.786 28 E N -1.361 118.832 120.200 -0.012 0.000 2.442 28 E HA -0.090 4.259 4.350 -0.001 0.000 0.195 28 E C 0.543 177.170 176.600 0.043 0.000 1.030 28 E CA -0.382 56.026 56.400 0.013 0.000 0.869 28 E CB -0.864 28.833 29.700 -0.004 0.000 0.857 28 E HN 0.296 nan 8.360 nan 0.000 0.505 29 Y N 3.061 123.337 120.300 -0.040 0.000 2.717 29 Y HA -0.053 4.497 4.550 -0.001 0.000 0.330 29 Y C 0.021 175.855 175.900 -0.111 0.000 1.217 29 Y CA 0.227 58.289 58.100 -0.063 0.000 1.506 29 Y CB 0.390 38.825 38.460 -0.041 0.000 1.268 29 Y HN -0.145 nan 8.280 nan 0.000 0.561 30 E N 4.108 123.806 120.200 -0.837 0.000 2.109 30 E HA 0.175 4.524 4.350 -0.001 0.000 0.278 30 E C -0.288 175.616 176.600 -1.160 0.000 0.954 30 E CA -0.659 55.313 56.400 -0.714 0.000 0.779 30 E CB 0.693 30.128 29.700 -0.442 0.000 1.093 30 E HN 0.706 nan 8.360 nan 0.000 0.401 31 T N 0.997 115.064 114.554 -0.811 0.000 2.932 31 T HA 0.204 4.554 4.350 -0.001 0.000 0.312 31 T C 0.382 174.886 174.700 -0.327 0.000 1.071 31 T CA -0.451 61.336 62.100 -0.522 0.000 1.128 31 T CB 0.442 69.083 68.868 -0.377 0.000 0.984 31 T HN 0.238 nan 8.240 nan 0.000 0.549 32 L N 1.991 123.114 121.223 -0.167 0.000 2.399 32 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 32 L C 1.110 177.936 176.870 -0.074 0.000 1.089 32 L CA -1.006 53.769 54.840 -0.108 0.000 0.802 32 L CB 0.640 42.672 42.059 -0.044 0.000 1.180 32 L HN 0.653 nan 8.230 nan 0.000 0.454 33 D N -0.271 120.093 120.400 -0.061 0.000 2.378 33 D HA -0.096 4.543 4.640 -0.001 0.000 0.222 33 D C 1.678 177.959 176.300 -0.032 0.000 0.980 33 D CA 1.175 55.148 54.000 -0.045 0.000 0.907 33 D CB 0.095 40.875 40.800 -0.034 0.000 0.899 33 D HN 0.727 nan 8.370 nan 0.000 0.527 34 T N -2.951 111.591 114.554 -0.020 0.000 3.040 34 T HA 0.048 4.397 4.350 -0.001 0.000 0.250 34 T C 0.571 175.271 174.700 0.000 0.000 1.058 34 T CA -0.501 61.598 62.100 -0.002 0.000 0.988 34 T CB 0.523 69.398 68.868 0.013 0.000 0.993 34 T HN -0.240 nan 8.240 nan 0.000 0.519 35 D N 1.569 121.968 120.400 -0.001 0.000 2.372 35 D HA 0.372 5.011 4.640 -0.001 0.000 0.243 35 D C -0.386 175.902 176.300 -0.020 0.000 1.121 35 D CA -0.457 53.559 54.000 0.028 0.000 0.898 35 D CB 0.800 41.625 40.800 0.042 0.000 1.202 35 D HN 0.163 nan 8.370 nan 0.000 0.428 36 I N 2.260 122.847 120.570 0.029 0.000 2.315 36 I HA 0.168 4.338 4.170 -0.001 0.000 0.291 36 I C -0.080 176.077 176.117 0.066 0.000 1.006 36 I CA -0.198 61.066 61.300 -0.061 0.000 1.265 36 I CB 0.679 38.545 38.000 -0.223 0.000 1.387 36 I HN 0.060 nan 8.210 nan 0.000 0.475 37 L N 6.121 127.261 121.223 -0.139 0.000 2.325 37 L HA 0.871 5.211 4.340 -0.001 0.000 0.278 37 L C 0.009 176.756 176.870 -0.205 0.000 1.023 37 L CA -0.746 53.999 54.840 -0.159 0.000 0.811 37 L CB 1.515 43.305 42.059 -0.448 0.000 1.249 37 L HN 0.651 nan 8.230 nan 0.000 0.431 38 A N 2.227 125.143 122.820 0.159 0.000 2.371 38 A HA 0.856 5.176 4.320 -0.001 0.000 0.311 38 A C -0.668 177.055 177.584 0.231 0.000 1.068 38 A CA -0.533 51.595 52.037 0.152 0.000 0.744 38 A CB 1.702 20.796 19.000 0.157 0.000 1.239 38 A HN 0.746 nan 8.150 nan 0.000 0.435 39 A N 1.997 124.850 122.820 0.055 0.000 2.267 39 A HA 0.726 5.045 4.320 -0.001 0.000 0.315 39 A C -1.104 176.195 177.584 -0.475 0.000 1.297 39 A CA -0.265 51.561 52.037 -0.352 0.000 0.865 39 A CB -0.169 18.427 19.000 -0.673 0.000 1.165 39 A HN 0.622 nan 8.150 nan 0.000 0.513 40 F N 1.271 121.048 119.950 -0.288 0.000 2.443 40 F HA 0.490 5.017 4.527 -0.001 0.000 0.335 40 F C 0.959 176.622 175.800 -0.228 0.000 1.104 40 F CA -0.345 57.526 58.000 -0.214 0.000 1.013 40 F CB 1.729 40.628 39.000 -0.168 0.000 1.136 40 F HN 0.597 nan 8.300 nan 0.000 0.470 41 R N 3.564 124.075 120.500 0.019 0.000 2.235 41 R HA 0.508 4.847 4.340 -0.001 0.000 0.338 41 R C -1.650 174.664 176.300 0.024 0.000 1.087 41 R CA -0.270 55.828 56.100 -0.003 0.000 0.948 41 R CB 0.371 30.668 30.300 -0.004 0.000 1.099 41 R HN 0.533 nan 8.270 nan 0.000 0.483 42 V N 3.591 123.526 119.914 0.035 0.000 2.407 42 V HA 0.230 4.350 4.120 -0.001 0.000 0.278 42 V C -0.096 176.044 176.094 0.077 0.000 1.037 42 V CA -0.427 61.890 62.300 0.028 0.000 0.900 42 V CB 1.674 33.505 31.823 0.013 0.000 0.983 42 V HN 0.709 nan 8.190 nan 0.000 0.459 43 S N 7.297 123.027 115.700 0.051 0.000 2.577 43 S HA 0.459 4.928 4.470 -0.001 0.000 0.294 43 S C -2.530 172.104 174.600 0.057 0.000 1.161 43 S CA -0.998 57.239 58.200 0.062 0.000 1.143 43 S CB 1.207 64.436 63.200 0.048 0.000 0.991 43 S HN 0.580 nan 8.310 nan 0.000 0.475 44 P HA 0.212 nan 4.420 nan 0.000 0.276 44 P C -0.347 176.968 177.300 0.025 0.000 1.252 44 P CA -0.689 62.437 63.100 0.043 0.000 0.802 44 P CB 0.488 32.215 31.700 0.044 0.000 1.035 45 Q N 1.424 121.223 119.800 -0.003 0.000 2.373 45 Q HA 0.194 4.533 4.340 -0.001 0.000 0.255 45 Q C -1.919 174.078 176.000 -0.005 0.000 0.980 45 Q CA -1.534 54.259 55.803 -0.016 0.000 0.882 45 Q CB -0.614 28.096 28.738 -0.047 0.000 1.249 45 Q HN 0.371 nan 8.270 nan 0.000 0.438 46 P HA -0.019 nan 4.420 nan 0.000 0.266 46 P C 0.449 177.745 177.300 -0.006 0.000 1.195 46 P CA 0.771 63.873 63.100 0.003 0.000 0.768 46 P CB 0.512 32.212 31.700 -0.000 0.000 0.838 47 G N 1.166 109.965 108.800 -0.002 0.000 2.194 47 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.236 47 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.236 47 G C -0.205 174.686 174.900 -0.015 0.000 0.987 47 G CA -0.128 44.966 45.100 -0.010 0.000 0.635 47 G HN 0.537 nan 8.290 nan 0.000 0.520 48 V N 2.653 122.558 119.914 -0.015 0.000 2.328 48 V HA 0.516 4.636 4.120 -0.001 0.000 0.278 48 V C -1.627 174.440 176.094 -0.045 0.000 1.021 48 V CA -1.562 60.724 62.300 -0.024 0.000 0.838 48 V CB 1.510 33.324 31.823 -0.015 0.000 0.999 48 V HN 0.167 nan 8.190 nan 0.000 0.447 49 P HA 0.252 nan 4.420 nan 0.000 0.274 49 P C -1.894 175.261 177.300 -0.241 0.000 1.237 49 P CA -1.544 61.477 63.100 -0.132 0.000 0.793 49 P CB 0.274 31.904 31.700 -0.117 0.000 0.977 50 P HA -0.205 nan 4.420 nan 0.000 0.215 50 P C 0.918 177.920 177.300 -0.497 0.000 1.157 50 P CA 1.732 64.424 63.100 -0.679 0.000 0.868 50 P CB 0.087 30.983 31.700 -1.341 0.000 0.788 51 E N -0.010 119.883 120.200 -0.511 0.000 2.118 51 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 51 E C 2.093 178.449 176.600 -0.406 0.000 0.992 51 E CA 1.296 57.278 56.400 -0.696 0.000 0.804 51 E CB -0.771 28.463 29.700 -0.777 0.000 0.741 51 E HN 0.318 nan 8.360 nan 0.000 0.458 52 E N 0.544 120.610 120.200 -0.224 0.000 2.107 52 E HA -0.012 4.338 4.350 -0.001 0.000 0.191 52 E C 1.851 178.430 176.600 -0.034 0.000 0.982 52 E CA 1.224 57.583 56.400 -0.069 0.000 0.809 52 E CB -0.360 29.330 29.700 -0.017 0.000 0.756 52 E HN 0.196 nan 8.360 nan 0.000 0.459 53 A N 0.363 123.131 122.820 -0.087 0.000 1.877 53 A HA -0.036 4.284 4.320 -0.001 0.000 0.216 53 A C 2.498 180.015 177.584 -0.111 0.000 1.186 53 A CA 1.852 53.856 52.037 -0.054 0.000 0.620 53 A CB -1.434 17.520 19.000 -0.077 0.000 0.822 53 A HN 0.407 nan 8.150 nan 0.000 0.443 54 G N -0.551 108.151 108.800 -0.163 0.000 2.440 54 G HA2 -0.022 3.937 3.960 -0.001 0.000 0.218 54 G HA3 -0.022 3.937 3.960 -0.001 0.000 0.218 54 G C 1.714 176.551 174.900 -0.105 0.000 1.154 54 G CA 1.526 46.542 45.100 -0.140 0.000 0.767 54 G HN 0.836 nan 8.290 nan 0.000 0.552 55 A N 0.952 123.737 122.820 -0.058 0.000 1.969 55 A HA 0.347 4.667 4.320 -0.001 0.000 0.218 55 A C 2.774 180.232 177.584 -0.211 0.000 1.169 55 A CA 2.060 54.106 52.037 0.016 0.000 0.635 55 A CB -0.607 18.488 19.000 0.159 0.000 0.810 55 A HN 0.721 nan 8.150 nan 0.000 0.445 56 A N -0.531 122.181 122.820 -0.180 0.000 1.898 56 A HA 0.042 4.362 4.320 -0.001 0.000 0.216 56 A C 2.204 179.419 177.584 -0.615 0.000 1.181 56 A CA 1.624 53.434 52.037 -0.377 0.000 0.620 56 A CB -0.895 18.094 19.000 -0.018 0.000 0.819 56 A HN 0.349 nan 8.150 nan 0.000 0.442 57 V N -0.018 119.635 119.914 -0.435 0.000 2.287 57 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 57 V C 3.057 178.867 176.094 -0.473 0.000 1.053 57 V CA 2.058 64.049 62.300 -0.515 0.000 1.027 57 V CB -1.214 30.275 31.823 -0.556 0.000 0.646 57 V HN 0.615 nan 8.190 nan 0.000 0.447 58 A N -0.255 122.340 122.820 -0.374 0.000 1.898 58 A HA -0.063 4.257 4.320 -0.001 0.000 0.216 58 A C 2.404 179.720 177.584 -0.446 0.000 1.181 58 A CA 2.045 53.917 52.037 -0.276 0.000 0.620 58 A CB -0.742 18.180 19.000 -0.131 0.000 0.819 58 A HN 0.558 nan 8.150 nan 0.000 0.442 59 A N -0.461 121.782 122.820 -0.962 0.000 1.855 59 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 59 A C 1.876 178.935 177.584 -0.875 0.000 1.191 59 A CA 1.560 52.674 52.037 -1.538 0.000 0.613 59 A CB -0.469 16.935 19.000 -2.660 0.000 0.829 59 A HN 0.397 nan 8.150 nan 0.000 0.442 60 E N 0.677 120.380 120.200 -0.829 0.000 2.265 60 E HA -0.108 4.241 4.350 -0.001 0.000 0.196 60 E C 1.707 178.131 176.600 -0.293 0.000 0.996 60 E CA 1.319 57.388 56.400 -0.551 0.000 0.832 60 E CB -0.317 28.964 29.700 -0.698 0.000 0.756 60 E HN 0.716 nan 8.360 nan 0.000 0.491 61 S N -1.038 114.528 115.700 -0.222 0.000 2.575 61 S HA 0.211 4.680 4.470 -0.001 0.000 0.237 61 S C 0.977 175.604 174.600 0.046 0.000 0.975 61 S CA 0.185 58.367 58.200 -0.031 0.000 0.960 61 S CB 0.245 63.503 63.200 0.097 0.000 0.822 61 S HN 0.153 nan 8.310 nan 0.000 0.472 62 S N 1.252 116.931 115.700 -0.037 0.000 4.020 62 S HA 0.372 4.841 4.470 -0.001 0.000 0.201 62 S C 1.023 175.609 174.600 -0.023 0.000 1.194 62 S CA 0.349 58.566 58.200 0.027 0.000 1.383 62 S CB -0.146 63.137 63.200 0.138 0.000 1.745 62 S HN 0.430 nan 8.310 nan 0.000 0.739 63 T N -0.118 114.452 114.554 0.027 0.000 5.220 63 T HA 0.513 4.862 4.350 -0.001 0.000 0.259 63 T C 1.307 175.985 174.700 -0.035 0.000 0.811 63 T CA 0.529 62.655 62.100 0.044 0.000 1.845 63 T CB -1.539 67.417 68.868 0.147 0.000 1.646 63 T HN 2.370 nan 8.240 nan 0.000 0.298 64 G N 0.949 109.776 108.800 0.044 0.000 3.144 64 G HA2 0.129 4.088 3.960 -0.001 0.000 0.247 64 G HA3 0.129 4.088 3.960 -0.001 0.000 0.247 64 G C -0.192 174.765 174.900 0.096 0.000 0.899 64 G CA 0.020 45.097 45.100 -0.039 0.000 0.822 64 G HN 1.090 nan 8.290 nan 0.000 0.362 65 T N 2.903 117.564 114.554 0.179 0.000 2.876 65 T HA 0.588 4.937 4.350 -0.001 0.000 0.289 65 T C 1.493 176.268 174.700 0.124 0.000 1.014 65 T CA 0.047 62.221 62.100 0.124 0.000 0.986 65 T CB 0.638 69.499 68.868 -0.011 0.000 1.021 65 T HN 1.373 nan 8.240 nan 0.000 0.458 66 W N 3.445 124.796 121.300 0.086 0.000 2.421 66 W HA 0.159 4.819 4.660 -0.001 0.000 0.270 66 W C 0.132 176.666 176.519 0.026 0.000 1.233 66 W CA 0.551 57.926 57.345 0.049 0.000 1.226 66 W CB -1.014 28.477 29.460 0.052 0.000 1.121 66 W HN 0.628 nan 8.180 nan 0.000 0.579 67 T N 0.728 114.739 114.554 -0.906 0.000 2.900 67 T HA 0.320 4.669 4.350 -0.001 0.000 0.303 67 T C -0.485 173.937 174.700 -0.464 0.000 1.142 67 T CA -0.380 61.209 62.100 -0.851 0.000 1.007 67 T CB 1.860 69.777 68.868 -1.585 0.000 1.156 67 T HN -0.217 nan 8.240 nan 0.000 0.490 68 T N 2.638 117.024 114.554 -0.281 0.000 2.916 68 T HA 0.478 4.827 4.350 -0.001 0.000 0.303 68 T C -0.018 174.601 174.700 -0.135 0.000 1.025 68 T CA -0.331 61.678 62.100 -0.151 0.000 1.142 68 T CB 0.207 69.027 68.868 -0.081 0.000 0.947 68 T HN 0.637 nan 8.240 nan 0.000 0.544 69 V N 2.502 122.354 119.914 -0.103 0.000 2.656 69 V HA 0.443 4.563 4.120 -0.001 0.000 0.307 69 V C 1.086 177.134 176.094 -0.078 0.000 1.051 69 V CA -1.276 60.962 62.300 -0.104 0.000 0.893 69 V CB 1.499 33.208 31.823 -0.189 0.000 0.999 69 V HN 1.062 nan 8.190 nan 0.000 0.426 70 W N 2.765 124.040 121.300 -0.042 0.000 2.421 70 W HA -0.139 4.521 4.660 -0.001 0.000 0.270 70 W C 1.354 177.860 176.519 -0.021 0.000 1.233 70 W CA 1.645 58.973 57.345 -0.029 0.000 1.226 70 W CB -1.547 27.899 29.460 -0.024 0.000 1.121 70 W HN 0.785 nan 8.180 nan 0.000 0.579 71 T N -1.558 112.451 114.554 -0.909 0.000 3.035 71 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 71 T C 1.152 175.646 174.700 -0.343 0.000 1.109 71 T CA 1.423 63.011 62.100 -0.854 0.000 1.119 71 T CB -0.535 67.759 68.868 -0.956 0.000 0.900 71 T HN -0.084 nan 8.240 nan 0.000 0.503 72 D N 1.968 122.237 120.400 -0.218 0.000 2.218 72 D HA 0.006 4.645 4.640 -0.001 0.000 0.204 72 D C 2.232 178.504 176.300 -0.046 0.000 0.976 72 D CA 1.184 55.121 54.000 -0.106 0.000 0.853 72 D CB -0.745 40.016 40.800 -0.065 0.000 0.939 72 D HN 0.617 nan 8.370 nan 0.000 0.481 73 G N -0.030 108.762 108.800 -0.013 0.000 2.744 73 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.211 73 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.211 73 G C 1.533 176.455 174.900 0.037 0.000 1.143 73 G CA -0.108 45.013 45.100 0.034 0.000 0.788 73 G HN 0.255 nan 8.290 nan 0.000 0.534 74 L N 0.645 121.869 121.223 0.001 0.000 2.341 74 L HA 0.134 4.474 4.340 -0.001 0.000 0.214 74 L C 1.460 178.333 176.870 0.005 0.000 1.115 74 L CA 0.763 55.609 54.840 0.009 0.000 0.820 74 L CB -0.318 41.723 42.059 -0.031 0.000 0.944 74 L HN 0.235 nan 8.230 nan 0.000 0.452 75 T N -3.357 111.196 114.554 -0.001 0.000 2.718 75 T HA 0.262 4.612 4.350 -0.001 0.000 0.267 75 T C -0.463 174.272 174.700 0.058 0.000 0.957 75 T CA -0.673 61.449 62.100 0.036 0.000 1.025 75 T CB 1.508 70.401 68.868 0.040 0.000 1.355 75 T HN -0.141 nan 8.240 nan 0.000 0.572 76 N N 0.596 119.361 118.700 0.108 0.000 2.706 76 N HA 0.238 4.977 4.740 -0.001 0.000 0.240 76 N C 0.053 175.640 175.510 0.129 0.000 1.039 76 N CA -0.726 52.370 53.050 0.077 0.000 0.888 76 N CB 0.205 38.719 38.487 0.044 0.000 1.128 76 N HN 0.419 nan 8.380 nan 0.000 0.512 77 L N 2.180 123.464 121.223 0.100 0.000 2.456 77 L HA 0.049 4.389 4.340 -0.001 0.000 0.224 77 L C 1.195 178.095 176.870 0.051 0.000 1.148 77 L CA 1.125 56.042 54.840 0.128 0.000 0.825 77 L CB -0.569 41.529 42.059 0.065 0.000 0.937 77 L HN 0.534 nan 8.230 nan 0.000 0.450 78 D N -1.075 119.313 120.400 -0.020 0.000 2.224 78 D HA -0.150 4.489 4.640 -0.001 0.000 0.205 78 D C 2.316 178.543 176.300 -0.121 0.000 0.965 78 D CA 0.500 54.452 54.000 -0.081 0.000 0.852 78 D CB 0.091 40.843 40.800 -0.080 0.000 0.947 78 D HN 0.164 nan 8.370 nan 0.000 0.494 79 R N -0.754 119.639 120.500 -0.179 0.000 2.276 79 R HA -0.072 4.267 4.340 -0.001 0.000 0.203 79 R C 0.575 176.510 176.300 -0.608 0.000 1.017 79 R CA 0.885 56.756 56.100 -0.383 0.000 1.010 79 R CB 0.048 30.062 30.300 -0.477 0.000 0.900 79 R HN 0.269 nan 8.270 nan 0.000 0.469 80 Y N 0.362 120.646 120.300 -0.027 0.000 2.445 80 Y HA 0.179 4.728 4.550 -0.001 0.000 0.247 80 Y C -0.006 175.893 175.900 -0.002 0.000 1.129 80 Y CA -0.521 57.565 58.100 -0.022 0.000 1.251 80 Y CB 0.466 38.906 38.460 -0.033 0.000 1.176 80 Y HN -0.048 nan 8.280 nan 0.000 0.522 81 K N 0.520 120.967 120.400 0.079 0.000 2.154 81 K HA 0.538 4.858 4.320 -0.001 0.000 0.264 81 K C 0.560 177.188 176.600 0.046 0.000 1.008 81 K CA -0.417 55.931 56.287 0.103 0.000 0.937 81 K CB 0.920 33.445 32.500 0.041 0.000 1.002 81 K HN 0.073 nan 8.250 nan 0.000 0.469 82 G N 1.759 110.615 108.800 0.095 0.000 2.444 82 G HA2 0.313 4.272 3.960 -0.001 0.000 0.268 82 G HA3 0.313 4.272 3.960 -0.001 0.000 0.268 82 G C -0.940 173.911 174.900 -0.082 0.000 1.203 82 G CA -0.912 44.130 45.100 -0.097 0.000 0.835 82 G HN 0.586 nan 8.290 nan 0.000 0.543 83 R N 0.561 120.936 120.500 -0.208 0.000 2.483 83 R HA 0.271 4.610 4.340 -0.001 0.000 0.303 83 R C -0.863 175.439 176.300 0.002 0.000 0.987 83 R CA -0.594 55.423 56.100 -0.138 0.000 0.881 83 R CB 1.612 31.667 30.300 -0.408 0.000 1.177 83 R HN 0.562 nan 8.270 nan 0.000 0.451 84 C N 6.027 125.370 119.300 0.072 0.000 2.520 84 C HA 0.157 4.616 4.460 -0.001 0.000 0.369 84 C C 1.206 176.312 174.990 0.193 0.000 1.244 84 C CA -0.444 58.652 59.018 0.129 0.000 1.677 84 C CB -1.176 26.666 27.740 0.169 0.000 2.324 84 C HN 0.968 nan 8.230 nan 0.000 0.557 85 Y N 2.829 123.234 120.300 0.176 0.000 2.478 85 Y HA 0.443 4.993 4.550 -0.001 0.000 0.261 85 Y C 0.825 176.900 175.900 0.291 0.000 1.127 85 Y CA -0.036 58.167 58.100 0.172 0.000 1.288 85 Y CB -0.451 38.162 38.460 0.255 0.000 1.084 85 Y HN 0.790 nan 8.280 nan 0.000 0.530 86 H N -0.030 118.985 119.070 -0.091 0.000 3.112 86 H HA 0.559 5.114 4.556 -0.001 0.000 0.347 86 H C -2.022 173.438 175.328 0.220 0.000 1.188 86 H CA -0.945 55.135 56.048 0.054 0.000 1.240 86 H CB 1.989 31.672 29.762 -0.132 0.000 1.920 86 H HN 0.095 nan 8.280 nan 0.000 0.535 87 I N 3.733 124.088 120.570 -0.358 0.000 2.569 87 I HA 0.207 4.377 4.170 -0.001 0.000 0.290 87 I C -0.946 175.005 176.117 -0.276 0.000 1.088 87 I CA -0.551 60.640 61.300 -0.182 0.000 1.047 87 I CB 2.376 40.312 38.000 -0.105 0.000 1.237 87 I HN 0.558 nan 8.210 nan 0.000 0.421 88 E N 6.705 126.899 120.200 -0.009 0.000 2.292 88 E HA 0.581 4.931 4.350 -0.001 0.000 0.272 88 E C -2.970 173.738 176.600 0.180 0.000 0.881 88 E CA -2.188 54.262 56.400 0.083 0.000 0.754 88 E CB 2.553 32.332 29.700 0.132 0.000 1.201 88 E HN 0.107 nan 8.360 nan 0.000 0.425 89 P HA 0.003 nan 4.420 nan 0.000 0.269 89 P C -0.681 176.556 177.300 -0.105 0.000 1.215 89 P CA -0.350 62.694 63.100 -0.094 0.000 0.780 89 P CB 0.694 32.362 31.700 -0.054 0.000 0.898 90 V N 2.327 122.110 119.914 -0.218 0.000 2.465 90 V HA 0.427 4.546 4.120 -0.001 0.000 0.279 90 V C 0.551 176.588 176.094 -0.095 0.000 1.045 90 V CA -0.580 61.656 62.300 -0.107 0.000 0.938 90 V CB 0.809 32.569 31.823 -0.105 0.000 0.986 90 V HN 0.639 nan 8.190 nan 0.000 0.467 91 A N 3.948 126.742 122.820 -0.043 0.000 2.409 91 A HA 0.574 4.893 4.320 -0.001 0.000 0.262 91 A C 1.376 178.941 177.584 -0.031 0.000 1.113 91 A CA 0.476 52.493 52.037 -0.034 0.000 0.790 91 A CB -0.094 18.898 19.000 -0.014 0.000 1.046 91 A HN 2.093 nan 8.150 nan 0.000 0.496 92 G N 0.913 109.693 108.800 -0.033 0.000 2.162 92 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.260 92 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.260 92 G C 0.043 174.925 174.900 -0.030 0.000 0.976 92 G CA 0.780 45.866 45.100 -0.024 0.000 0.655 92 G HN 1.051 nan 8.290 nan 0.000 0.533 93 E N -0.158 120.011 120.200 -0.052 0.000 2.263 93 E HA 0.679 5.028 4.350 -0.001 0.000 0.264 93 E C -0.340 176.215 176.600 -0.075 0.000 0.923 93 E CA -0.973 55.393 56.400 -0.057 0.000 0.802 93 E CB 1.229 30.887 29.700 -0.070 0.000 1.228 93 E HN 0.185 nan 8.360 nan 0.000 0.417 94 E N 2.029 122.195 120.200 -0.056 0.000 2.175 94 E HA 0.331 4.680 4.350 -0.001 0.000 0.278 94 E C -0.862 175.701 176.600 -0.062 0.000 0.969 94 E CA -0.307 56.062 56.400 -0.052 0.000 0.796 94 E CB 0.577 30.263 29.700 -0.023 0.000 1.104 94 E HN 0.529 nan 8.360 nan 0.000 0.395 95 N N 2.849 121.505 118.700 -0.072 0.000 2.705 95 N HA -0.271 4.468 4.740 -0.001 0.000 0.255 95 N C -1.607 173.865 175.510 -0.064 0.000 1.008 95 N CA 1.256 54.292 53.050 -0.023 0.000 0.742 95 N CB -0.679 37.834 38.487 0.044 0.000 0.906 95 N HN 0.620 nan 8.380 nan 0.000 0.541 96 Q N 0.773 120.385 119.800 -0.314 0.000 2.289 96 Q HA 0.487 4.827 4.340 -0.001 0.000 0.270 96 Q C -1.536 174.124 176.000 -0.567 0.000 1.038 96 Q CA -0.703 54.954 55.803 -0.244 0.000 0.812 96 Q CB 1.025 29.686 28.738 -0.129 0.000 1.300 96 Q HN 0.285 nan 8.270 nan 0.000 0.427 97 Y N 1.688 121.976 120.300 -0.020 0.000 2.605 97 Y HA 0.530 5.080 4.550 -0.001 0.000 0.343 97 Y C -0.274 175.601 175.900 -0.041 0.000 1.036 97 Y CA -1.119 56.964 58.100 -0.027 0.000 1.065 97 Y CB 1.515 39.947 38.460 -0.047 0.000 1.288 97 Y HN 0.461 nan 8.280 nan 0.000 0.481 98 I N 2.222 122.855 120.570 0.105 0.000 2.330 98 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 98 I C -0.752 175.325 176.117 -0.067 0.000 1.001 98 I CA -0.625 60.650 61.300 -0.041 0.000 1.193 98 I CB 0.480 38.450 38.000 -0.049 0.000 1.345 98 I HN 0.568 nan 8.210 nan 0.000 0.461 99 C N 6.953 126.186 119.300 -0.111 0.000 2.329 99 C HA 0.498 4.957 4.460 -0.001 0.000 0.329 99 C C -0.160 174.744 174.990 -0.143 0.000 1.275 99 C CA -0.731 58.254 59.018 -0.055 0.000 1.726 99 C CB 0.295 28.021 27.740 -0.023 0.000 2.291 99 C HN 0.511 nan 8.230 nan 0.000 0.514 100 Y N 1.805 122.063 120.300 -0.070 0.000 2.335 100 Y HA 0.557 5.106 4.550 -0.001 0.000 0.339 100 Y C 0.276 176.031 175.900 -0.241 0.000 0.987 100 Y CA -0.395 57.610 58.100 -0.158 0.000 1.140 100 Y CB 0.940 39.093 38.460 -0.512 0.000 1.173 100 Y HN 0.416 nan 8.280 nan 0.000 0.486 101 V N 2.963 122.998 119.914 0.201 0.000 2.555 101 V HA 0.834 4.953 4.120 -0.001 0.000 0.302 101 V C -0.297 175.880 176.094 0.139 0.000 1.038 101 V CA -1.076 61.292 62.300 0.113 0.000 0.887 101 V CB 1.647 33.474 31.823 0.006 0.000 0.991 101 V HN 0.837 nan 8.190 nan 0.000 0.434 102 A N 3.853 126.689 122.820 0.026 0.000 2.318 102 A HA 0.872 5.191 4.320 -0.001 0.000 0.324 102 A C -1.521 175.872 177.584 -0.319 0.000 1.170 102 A CA -0.403 51.615 52.037 -0.032 0.000 0.810 102 A CB 0.722 19.744 19.000 0.038 0.000 1.198 102 A HN 0.721 nan 8.150 nan 0.000 0.484 103 Y N 2.044 122.431 120.300 0.144 0.000 2.364 103 Y HA 0.467 5.016 4.550 -0.001 0.000 0.340 103 Y C -2.364 173.632 175.900 0.160 0.000 0.975 103 Y CA -2.465 55.731 58.100 0.162 0.000 1.089 103 Y CB 1.727 40.381 38.460 0.323 0.000 1.192 103 Y HN 0.482 nan 8.280 nan 0.000 0.454 104 P HA -0.016 nan 4.420 nan 0.000 0.269 104 P C 0.723 178.151 177.300 0.213 0.000 1.209 104 P CA -0.252 62.927 63.100 0.132 0.000 0.776 104 P CB 0.950 32.656 31.700 0.010 0.000 0.876 105 L N 2.785 124.098 121.223 0.150 0.000 2.079 105 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 105 L C 1.245 178.225 176.870 0.183 0.000 1.081 105 L CA 2.089 57.025 54.840 0.160 0.000 0.752 105 L CB -1.177 40.930 42.059 0.080 0.000 0.896 105 L HN 0.266 nan 8.230 nan 0.000 0.433 106 D N -0.725 119.740 120.400 0.107 0.000 2.384 106 D HA -0.127 4.512 4.640 -0.001 0.000 0.222 106 D C 2.111 178.455 176.300 0.073 0.000 0.976 106 D CA 0.847 54.911 54.000 0.106 0.000 0.915 106 D CB -0.095 40.771 40.800 0.109 0.000 0.896 106 D HN 0.413 nan 8.370 nan 0.000 0.523 107 L N -0.928 120.251 121.223 -0.073 0.000 2.418 107 L HA 0.062 4.401 4.340 -0.001 0.000 0.218 107 L C 0.195 176.732 176.870 -0.554 0.000 1.125 107 L CA 0.255 54.867 54.840 -0.380 0.000 0.835 107 L CB -0.083 41.536 42.059 -0.734 0.000 0.953 107 L HN -0.108 nan 8.230 nan 0.000 0.454 108 F N -0.303 119.608 119.950 -0.066 0.000 2.450 108 F HA 0.310 4.836 4.527 -0.001 0.000 0.332 108 F C 0.651 176.477 175.800 0.043 0.000 1.093 108 F CA -1.027 56.928 58.000 -0.076 0.000 1.003 108 F CB 0.984 39.779 39.000 -0.342 0.000 1.151 108 F HN -0.183 nan 8.300 nan 0.000 0.474 109 E N 1.808 122.171 120.200 0.270 0.000 2.290 109 E HA 0.124 4.473 4.350 -0.001 0.000 0.277 109 E C -0.787 175.962 176.600 0.249 0.000 1.035 109 E CA -0.623 55.893 56.400 0.194 0.000 0.873 109 E CB 0.583 30.352 29.700 0.115 0.000 1.029 109 E HN 0.522 nan 8.360 nan 0.000 0.419 110 E N 2.412 122.698 120.200 0.143 0.000 2.529 110 E HA 0.116 4.466 4.350 -0.001 0.000 0.259 110 E C 0.906 177.292 176.600 -0.356 0.000 0.966 110 E CA 1.348 57.723 56.400 -0.041 0.000 0.937 110 E CB 0.440 30.105 29.700 -0.057 0.000 0.923 110 E HN 0.810 nan 8.360 nan 0.000 0.468 111 G N 2.705 110.880 108.800 -1.041 0.000 2.166 111 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.260 111 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.260 111 G C 0.325 174.866 174.900 -0.597 0.000 0.986 111 G CA 0.583 44.830 45.100 -1.422 0.000 0.683 111 G HN 0.552 nan 8.290 nan 0.000 0.527 112 S N -0.526 115.065 115.700 -0.182 0.000 2.528 112 S HA 0.533 5.003 4.470 -0.001 0.000 0.303 112 S C 1.509 176.249 174.600 0.234 0.000 1.123 112 S CA 0.110 58.378 58.200 0.114 0.000 1.138 112 S CB 1.255 64.513 63.200 0.097 0.000 0.984 112 S HN 0.528 nan 8.310 nan 0.000 0.474 113 V N 4.864 124.888 119.914 0.182 0.000 2.407 113 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 113 V C 2.578 178.494 176.094 -0.297 0.000 1.055 113 V CA 2.514 64.664 62.300 -0.249 0.000 1.049 113 V CB -0.993 30.462 31.823 -0.614 0.000 0.662 113 V HN 0.853 nan 8.190 nan 0.000 0.455 114 T N 0.034 114.558 114.554 -0.050 0.000 2.665 114 T HA -0.277 4.073 4.350 -0.001 0.000 0.268 114 T C 1.898 176.658 174.700 0.100 0.000 1.035 114 T CA 2.062 64.209 62.100 0.079 0.000 1.151 114 T CB -0.491 68.465 68.868 0.145 0.000 0.862 114 T HN 0.578 nan 8.240 nan 0.000 0.438 115 N N 0.401 119.171 118.700 0.117 0.000 2.216 115 N HA -0.050 4.689 4.740 -0.001 0.000 0.183 115 N C 2.106 177.746 175.510 0.217 0.000 1.017 115 N CA 0.906 54.047 53.050 0.151 0.000 0.861 115 N CB -0.201 38.381 38.487 0.159 0.000 0.986 115 N HN 0.401 nan 8.380 nan 0.000 0.428 116 M N -0.158 119.575 119.600 0.222 0.000 2.080 116 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 116 M C 1.385 177.831 176.300 0.243 0.000 1.068 116 M CA 1.555 56.996 55.300 0.235 0.000 1.109 116 M CB -0.141 32.452 32.600 -0.012 0.000 1.342 116 M HN 0.035 nan 8.290 nan 0.000 0.405 117 F N 0.446 120.401 119.950 0.008 0.000 2.146 117 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 117 F C 2.594 178.401 175.800 0.013 0.000 1.096 117 F CA 1.563 59.547 58.000 -0.026 0.000 1.275 117 F CB -1.586 37.364 39.000 -0.082 0.000 1.008 117 F HN 0.193 nan 8.300 nan 0.000 0.480 118 T N -0.606 114.082 114.554 0.224 0.000 2.684 118 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 118 T C 2.318 177.065 174.700 0.079 0.000 1.036 118 T CA 1.835 64.010 62.100 0.125 0.000 1.148 118 T CB -0.462 68.464 68.868 0.096 0.000 0.863 118 T HN 0.149 nan 8.240 nan 0.000 0.436 119 S N 1.006 116.746 115.700 0.066 0.000 2.356 119 S HA 0.024 4.494 4.470 -0.001 0.000 0.223 119 S C 2.072 176.635 174.600 -0.061 0.000 1.032 119 S CA 1.008 59.180 58.200 -0.046 0.000 1.005 119 S CB -0.337 62.754 63.200 -0.182 0.000 0.867 119 S HN 0.435 nan 8.310 nan 0.000 0.449 120 I N -0.038 120.538 120.570 0.010 0.000 2.400 120 I HA 0.044 4.213 4.170 -0.001 0.000 0.248 120 I C 1.766 178.013 176.117 0.218 0.000 1.109 120 I CA 0.835 62.136 61.300 0.002 0.000 1.425 120 I CB 0.010 38.021 38.000 0.017 0.000 1.094 120 I HN 0.133 nan 8.210 nan 0.000 0.425 121 V N 0.520 120.540 119.914 0.177 0.000 3.528 121 V HA 0.237 4.356 4.120 -0.001 0.000 0.294 121 V C 1.934 178.081 176.094 0.089 0.000 1.404 121 V CA 0.632 63.039 62.300 0.177 0.000 1.065 121 V CB 0.624 32.389 31.823 -0.097 0.000 0.904 121 V HN 0.419 nan 8.190 nan 0.000 0.435 122 G N 0.296 109.148 108.800 0.087 0.000 2.484 122 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 122 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 122 G C 1.208 176.157 174.900 0.082 0.000 1.130 122 G CA 1.100 46.237 45.100 0.062 0.000 0.784 122 G HN 0.567 nan 8.290 nan 0.000 0.543 123 N N -1.209 117.558 118.700 0.112 0.000 2.486 123 N HA -0.046 4.694 4.740 -0.001 0.000 0.242 123 N C 2.182 177.770 175.510 0.129 0.000 1.083 123 N CA 0.825 53.934 53.050 0.099 0.000 0.844 123 N CB 0.115 38.627 38.487 0.041 0.000 1.527 123 N HN -0.012 nan 8.380 nan 0.000 0.462 124 V N 0.144 120.122 119.914 0.107 0.000 2.278 124 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 124 V C 1.716 177.844 176.094 0.057 0.000 1.062 124 V CA 1.651 63.946 62.300 -0.009 0.000 1.038 124 V CB -1.389 30.291 31.823 -0.239 0.000 0.646 124 V HN 0.112 nan 8.190 nan 0.000 0.447 125 F N 2.443 122.410 119.950 0.029 0.000 2.346 125 F HA 0.017 4.544 4.527 -0.001 0.000 0.301 125 F C 2.323 178.220 175.800 0.161 0.000 1.070 125 F CA 1.409 59.455 58.000 0.077 0.000 1.407 125 F CB -1.085 37.944 39.000 0.047 0.000 1.072 125 F HN 0.314 nan 8.300 nan 0.000 0.543 126 G N -1.854 107.113 108.800 0.279 0.000 3.088 126 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.217 126 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.217 126 G C 0.198 175.215 174.900 0.195 0.000 1.159 126 G CA -0.292 44.933 45.100 0.208 0.000 0.760 126 G HN 0.119 nan 8.290 nan 0.000 0.550 127 F N 2.117 122.078 119.950 0.018 0.000 2.602 127 F HA 0.184 4.711 4.527 -0.001 0.000 0.385 127 F C 1.661 177.459 175.800 -0.003 0.000 1.063 127 F CA -0.522 57.474 58.000 -0.006 0.000 1.233 127 F CB 0.803 39.775 39.000 -0.047 0.000 1.067 127 F HN -0.006 nan 8.300 nan 0.000 0.564 128 K N 3.966 124.046 120.400 -0.533 0.000 2.074 128 K HA -0.196 4.123 4.320 -0.001 0.000 0.209 128 K C 2.021 178.350 176.600 -0.451 0.000 1.048 128 K CA 1.628 57.651 56.287 -0.441 0.000 0.926 128 K CB -0.276 31.971 32.500 -0.422 0.000 0.713 128 K HN 0.719 nan 8.250 nan 0.000 0.444 129 A N 1.026 123.382 122.820 -0.773 0.000 2.172 129 A HA -0.005 4.314 4.320 -0.001 0.000 0.216 129 A C 0.829 178.336 177.584 -0.128 0.000 1.154 129 A CA 0.697 52.508 52.037 -0.377 0.000 0.701 129 A CB -0.323 18.501 19.000 -0.295 0.000 0.789 129 A HN 0.113 nan 8.150 nan 0.000 0.465 130 L N -1.274 119.900 121.223 -0.082 0.000 2.322 130 L HA 0.404 4.743 4.340 -0.001 0.000 0.279 130 L C 1.504 178.373 176.870 -0.002 0.000 1.036 130 L CA -0.589 54.254 54.840 0.006 0.000 0.807 130 L CB 1.421 43.508 42.059 0.046 0.000 1.226 130 L HN 0.248 nan 8.230 nan 0.000 0.433 131 R N 1.820 122.330 120.500 0.017 0.000 2.189 131 R HA 0.346 4.685 4.340 -0.001 0.000 0.203 131 R C 0.064 176.406 176.300 0.071 0.000 1.012 131 R CA 0.737 56.851 56.100 0.023 0.000 1.015 131 R CB 0.572 30.883 30.300 0.019 0.000 0.938 131 R HN 0.805 nan 8.270 nan 0.000 0.472 132 A N 0.276 123.160 122.820 0.106 0.000 2.586 132 A HA 0.563 4.883 4.320 -0.001 0.000 0.291 132 A C -2.159 175.489 177.584 0.108 0.000 1.062 132 A CA -0.670 51.511 52.037 0.240 0.000 0.666 132 A CB 1.480 20.602 19.000 0.202 0.000 1.281 132 A HN 0.097 nan 8.150 nan 0.000 0.421 133 L N 0.207 121.445 121.223 0.025 0.000 2.565 133 L HA 0.757 5.096 4.340 -0.001 0.000 0.261 133 L C -0.845 175.892 176.870 -0.221 0.000 0.932 133 L CA -0.050 54.630 54.840 -0.268 0.000 0.878 133 L CB 1.931 43.586 42.059 -0.673 0.000 1.333 133 L HN 0.851 nan 8.230 nan 0.000 0.409 134 R N 4.192 124.685 120.500 -0.011 0.000 2.514 134 R HA 0.547 4.887 4.340 -0.001 0.000 0.296 134 R C -1.747 174.642 176.300 0.149 0.000 1.012 134 R CA -0.909 55.278 56.100 0.145 0.000 0.897 134 R CB 1.683 32.045 30.300 0.104 0.000 1.184 134 R HN 0.683 nan 8.270 nan 0.000 0.440 135 L N 4.629 125.974 121.223 0.203 0.000 2.369 135 L HA 0.178 4.518 4.340 -0.001 0.000 0.279 135 L C 0.811 177.609 176.870 -0.121 0.000 1.108 135 L CA 0.701 55.464 54.840 -0.128 0.000 0.852 135 L CB 0.942 42.928 42.059 -0.122 0.000 1.169 135 L HN 0.701 nan 8.230 nan 0.000 0.452 136 E N 2.330 122.375 120.200 -0.258 0.000 2.216 136 E HA 0.087 4.436 4.350 -0.001 0.000 0.192 136 E C -0.212 176.281 176.600 -0.179 0.000 0.973 136 E CA 0.458 56.709 56.400 -0.248 0.000 0.851 136 E CB 0.442 29.788 29.700 -0.590 0.000 0.804 136 E HN 0.712 nan 8.360 nan 0.000 0.477 137 D N -1.206 119.092 120.400 -0.170 0.000 2.694 137 D HA 0.389 5.029 4.640 -0.001 0.000 0.260 137 D C -1.630 174.776 176.300 0.177 0.000 1.250 137 D CA -0.463 53.582 54.000 0.074 0.000 0.763 137 D CB 1.202 42.119 40.800 0.195 0.000 1.311 137 D HN -0.148 nan 8.370 nan 0.000 0.420 138 L N 1.113 122.447 121.223 0.186 0.000 2.431 138 L HA 0.516 4.856 4.340 -0.001 0.000 0.266 138 L C -0.455 176.342 176.870 -0.121 0.000 0.978 138 L CA -0.911 53.926 54.840 -0.005 0.000 0.822 138 L CB 2.279 44.318 42.059 -0.034 0.000 1.310 138 L HN 0.215 nan 8.230 nan 0.000 0.409 139 R N 4.142 124.342 120.500 -0.500 0.000 2.215 139 R HA 0.403 4.743 4.340 -0.001 0.000 0.337 139 R C -0.962 175.145 176.300 -0.321 0.000 1.010 139 R CA -0.646 55.191 56.100 -0.438 0.000 0.871 139 R CB 0.535 30.401 30.300 -0.724 0.000 1.134 139 R HN 0.444 nan 8.270 nan 0.000 0.477 140 I N 7.703 128.099 120.570 -0.292 0.000 2.337 140 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 140 I C -1.850 174.135 176.117 -0.220 0.000 1.046 140 I CA -2.612 58.540 61.300 -0.247 0.000 1.324 140 I CB 1.035 38.866 38.000 -0.282 0.000 1.409 140 I HN 0.274 nan 8.210 nan 0.000 0.494 141 P HA 0.024 nan 4.420 nan 0.000 0.271 141 P C 1.191 178.469 177.300 -0.037 0.000 1.218 141 P CA -0.155 62.897 63.100 -0.081 0.000 0.780 141 P CB 1.304 32.977 31.700 -0.045 0.000 0.901 142 V N 0.705 120.593 119.914 -0.043 0.000 2.469 142 V HA -0.251 3.869 4.120 -0.001 0.000 0.251 142 V C 2.231 178.348 176.094 0.039 0.000 1.064 142 V CA 2.155 64.447 62.300 -0.013 0.000 1.066 142 V CB -2.162 29.658 31.823 -0.004 0.000 0.667 142 V HN 0.539 nan 8.190 nan 0.000 0.461 143 A N -0.932 121.921 122.820 0.055 0.000 1.969 143 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 143 A C 2.148 179.824 177.584 0.153 0.000 1.169 143 A CA 1.871 53.958 52.037 0.082 0.000 0.635 143 A CB -0.788 18.256 19.000 0.072 0.000 0.810 143 A HN 0.718 nan 8.150 nan 0.000 0.445 144 Y N 0.104 120.411 120.300 0.012 0.000 2.314 144 Y HA -0.029 4.521 4.550 -0.001 0.000 0.294 144 Y C 2.354 178.362 175.900 0.179 0.000 1.119 144 Y CA 1.044 59.178 58.100 0.058 0.000 1.179 144 Y CB -0.255 38.205 38.460 -0.000 0.000 1.025 144 Y HN 0.053 nan 8.280 nan 0.000 0.541 145 V N 0.708 120.694 119.914 0.120 0.000 2.324 145 V HA -0.323 3.797 4.120 -0.001 0.000 0.250 145 V C 2.214 178.399 176.094 0.152 0.000 1.060 145 V CA 2.042 64.405 62.300 0.104 0.000 1.042 145 V CB -0.518 31.323 31.823 0.030 0.000 0.650 145 V HN 0.244 nan 8.190 nan 0.000 0.450 146 K N 0.552 121.002 120.400 0.083 0.000 2.442 146 K HA -0.081 4.239 4.320 -0.001 0.000 0.198 146 K C 2.038 178.632 176.600 -0.011 0.000 1.042 146 K CA 1.498 57.815 56.287 0.049 0.000 0.958 146 K CB -0.744 31.777 32.500 0.035 0.000 0.766 146 K HN 0.769 nan 8.250 nan 0.000 0.474 147 T N -2.329 112.167 114.554 -0.096 0.000 3.100 147 T HA 0.115 4.465 4.350 -0.001 0.000 0.253 147 T C 0.600 175.036 174.700 -0.439 0.000 1.118 147 T CA -0.154 61.773 62.100 -0.290 0.000 1.058 147 T CB -0.168 68.437 68.868 -0.438 0.000 0.953 147 T HN -0.155 nan 8.240 nan 0.000 0.515 148 F N 1.134 120.993 119.950 -0.151 0.000 2.483 148 F HA 0.503 5.029 4.527 -0.001 0.000 0.329 148 F C 1.657 177.437 175.800 -0.034 0.000 1.064 148 F CA -1.279 56.666 58.000 -0.092 0.000 0.986 148 F CB 1.770 40.700 39.000 -0.117 0.000 1.218 148 F HN -0.131 nan 8.300 nan 0.000 0.484 149 Q N 1.595 121.522 119.800 0.212 0.000 2.096 149 Q HA 0.248 4.587 4.340 -0.001 0.000 0.197 149 Q C 0.994 177.053 176.000 0.098 0.000 0.964 149 Q CA 1.095 56.963 55.803 0.109 0.000 0.838 149 Q CB -0.008 28.801 28.738 0.119 0.000 0.906 149 Q HN 0.995 nan 8.270 nan 0.000 0.444 150 G N 0.474 109.349 108.800 0.126 0.000 2.632 150 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.224 150 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.224 150 G C -2.548 172.347 174.900 -0.008 0.000 1.341 150 G CA -0.441 44.679 45.100 0.034 0.000 0.880 150 G HN 0.315 nan 8.290 nan 0.000 0.566 151 P HA 0.198 nan 4.420 nan 0.000 0.264 151 P C -1.725 175.516 177.300 -0.097 0.000 1.183 151 P CA -0.352 62.704 63.100 -0.075 0.000 0.763 151 P CB 0.433 32.084 31.700 -0.082 0.000 0.807 152 P HA -0.172 nan 4.420 nan 0.000 0.216 152 P C 0.815 177.727 177.300 -0.647 0.000 1.150 152 P CA 1.870 64.774 63.100 -0.326 0.000 0.837 152 P CB 0.048 31.613 31.700 -0.225 0.000 0.786 153 H N -3.567 115.489 119.070 -0.022 0.000 2.176 153 H HA 0.342 4.897 4.556 -0.001 0.000 0.228 153 H C 1.149 176.469 175.328 -0.014 0.000 0.879 153 H CA 1.000 57.039 56.048 -0.014 0.000 1.027 153 H CB 0.131 29.886 29.762 -0.012 0.000 1.356 153 H HN 0.074 nan 8.280 nan 0.000 0.425 154 G N 1.206 110.060 108.800 0.089 0.000 2.746 154 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.685 154 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.685 154 G C 0.853 175.785 174.900 0.054 0.000 1.350 154 G CA -0.074 45.046 45.100 0.033 0.000 0.837 154 G HN 0.199 nan 8.290 nan 0.000 0.564 155 I N 0.645 121.232 120.570 0.028 0.000 2.068 155 I HA -0.337 3.833 4.170 -0.001 0.000 0.238 155 I C 3.045 179.187 176.117 0.042 0.000 1.046 155 I CA 2.500 63.819 61.300 0.032 0.000 1.306 155 I CB -0.435 37.574 38.000 0.015 0.000 1.023 155 I HN 0.698 nan 8.210 nan 0.000 0.399 156 Q N 0.532 120.361 119.800 0.049 0.000 2.084 156 Q HA -0.115 4.224 4.340 -0.001 0.000 0.202 156 Q C 2.461 178.501 176.000 0.068 0.000 0.978 156 Q CA 1.452 57.295 55.803 0.066 0.000 0.844 156 Q CB -1.168 27.614 28.738 0.072 0.000 0.898 156 Q HN 0.438 nan 8.270 nan 0.000 0.426 157 V N 1.958 121.914 119.914 0.071 0.000 2.427 157 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 157 V C 2.428 178.551 176.094 0.049 0.000 1.051 157 V CA 2.036 64.383 62.300 0.078 0.000 1.048 157 V CB -0.579 31.314 31.823 0.118 0.000 0.666 157 V HN 0.441 nan 8.190 nan 0.000 0.456 158 E N 0.208 120.438 120.200 0.049 0.000 2.077 158 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 158 E C 2.464 179.055 176.600 -0.015 0.000 0.989 158 E CA 1.208 57.624 56.400 0.026 0.000 0.800 158 E CB -0.056 29.690 29.700 0.077 0.000 0.746 158 E HN 0.509 nan 8.360 nan 0.000 0.452 159 R N 0.411 120.881 120.500 -0.049 0.000 2.081 159 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 159 R C 1.962 178.090 176.300 -0.287 0.000 1.131 159 R CA 1.511 57.484 56.100 -0.212 0.000 0.960 159 R CB -0.205 29.958 30.300 -0.229 0.000 0.856 159 R HN 0.273 nan 8.270 nan 0.000 0.436 160 D N 0.524 120.883 120.400 -0.068 0.000 2.117 160 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 160 D C 1.844 178.151 176.300 0.012 0.000 0.982 160 D CA 1.043 55.073 54.000 0.050 0.000 0.828 160 D CB -0.017 40.853 40.800 0.117 0.000 0.967 160 D HN 0.040 nan 8.370 nan 0.000 0.464 161 K N 0.462 120.855 120.400 -0.012 0.000 2.026 161 K HA -0.029 4.291 4.320 -0.001 0.000 0.208 161 K C 2.239 178.824 176.600 -0.025 0.000 1.048 161 K CA 0.544 56.819 56.287 -0.019 0.000 0.929 161 K CB -0.430 32.039 32.500 -0.053 0.000 0.713 161 K HN 0.264 nan 8.250 nan 0.000 0.439 162 L N 0.509 121.703 121.223 -0.049 0.000 2.492 162 L HA 0.043 4.383 4.340 -0.001 0.000 0.223 162 L C 0.637 177.449 176.870 -0.096 0.000 1.132 162 L CA 0.023 54.829 54.840 -0.056 0.000 0.850 162 L CB -0.620 41.415 42.059 -0.041 0.000 0.966 162 L HN 0.427 nan 8.230 nan 0.000 0.454 163 N N 1.493 120.111 118.700 -0.137 0.000 2.738 163 N HA -0.190 4.549 4.740 -0.001 0.000 0.249 163 N C -0.522 174.862 175.510 -0.210 0.000 1.047 163 N CA 0.364 53.350 53.050 -0.106 0.000 0.707 163 N CB -0.374 38.138 38.487 0.042 0.000 0.937 163 N HN 0.390 nan 8.380 nan 0.000 0.545 164 K N 1.687 121.792 120.400 -0.492 0.000 2.450 164 K HA 0.355 4.674 4.320 -0.001 0.000 0.257 164 K C -1.411 174.861 176.600 -0.546 0.000 0.953 164 K CA -0.357 55.723 56.287 -0.346 0.000 0.844 164 K CB 1.014 33.388 32.500 -0.211 0.000 1.103 164 K HN 0.119 nan 8.250 nan 0.000 0.429 165 Y N -0.488 119.816 120.300 0.007 0.000 2.545 165 Y HA 0.409 4.959 4.550 -0.000 0.000 0.348 165 Y C 1.114 177.021 175.900 0.011 0.000 1.002 165 Y CA -0.805 57.302 58.100 0.012 0.000 1.039 165 Y CB 2.433 40.899 38.460 0.011 0.000 1.271 165 Y HN 0.776 nan 8.280 nan 0.000 0.467 166 G N 1.756 110.670 108.800 0.189 0.000 2.198 166 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.260 166 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.260 166 G C -0.258 174.685 174.900 0.073 0.000 1.025 166 G CA 0.590 45.758 45.100 0.113 0.000 0.769 166 G HN 0.907 nan 8.290 nan 0.000 0.507 167 R N -2.421 118.113 120.500 0.056 0.000 2.709 167 R HA 0.594 4.933 4.340 -0.001 0.000 0.270 167 R C -3.505 172.810 176.300 0.025 0.000 1.038 167 R CA -1.800 54.324 56.100 0.040 0.000 0.872 167 R CB 0.273 30.593 30.300 0.033 0.000 1.259 167 R HN 0.020 nan 8.270 nan 0.000 0.473 168 P HA 0.126 nan 4.420 nan 0.000 0.272 168 P C -0.565 176.737 177.300 0.004 0.000 1.230 168 P CA -0.316 62.789 63.100 0.009 0.000 0.788 168 P CB 0.509 32.219 31.700 0.016 0.000 0.949 169 L N 1.710 122.933 121.223 0.001 0.000 2.399 169 L HA 0.443 4.782 4.340 -0.001 0.000 0.265 169 L C 0.111 177.015 176.870 0.056 0.000 1.089 169 L CA -0.636 54.219 54.840 0.025 0.000 0.802 169 L CB 0.266 42.395 42.059 0.116 0.000 1.180 169 L HN 0.168 nan 8.230 nan 0.000 0.454 170 L N 0.903 122.160 121.223 0.056 0.000 2.362 170 L HA 0.731 5.070 4.340 -0.001 0.000 0.275 170 L C 0.087 177.039 176.870 0.136 0.000 0.998 170 L CA -0.353 54.552 54.840 0.109 0.000 0.820 170 L CB 1.914 44.019 42.059 0.076 0.000 1.270 170 L HN 0.662 nan 8.230 nan 0.000 0.415 171 G N 0.583 109.481 108.800 0.163 0.000 2.569 171 G HA2 0.606 4.566 3.960 -0.001 0.000 0.300 171 G HA3 0.606 4.566 3.960 -0.001 0.000 0.300 171 G C -1.831 173.112 174.900 0.073 0.000 1.269 171 G CA -0.541 44.624 45.100 0.108 0.000 0.959 171 G HN 0.696 nan 8.290 nan 0.000 0.478 172 C N 0.704 119.997 119.300 -0.013 0.000 2.516 172 C HA 0.752 5.212 4.460 -0.001 0.000 0.338 172 C C 0.055 175.014 174.990 -0.052 0.000 1.132 172 C CA -0.468 58.555 59.018 0.009 0.000 1.310 172 C CB 0.275 28.019 27.740 0.008 0.000 1.898 172 C HN 0.756 nan 8.230 nan 0.000 0.452 173 T N 7.283 121.829 114.554 -0.013 0.000 2.780 173 T HA 0.373 4.723 4.350 -0.001 0.000 0.294 173 T C 0.368 175.061 174.700 -0.012 0.000 0.949 173 T CA -0.222 61.871 62.100 -0.012 0.000 1.074 173 T CB 0.347 69.244 68.868 0.048 0.000 0.910 173 T HN 0.591 nan 8.240 nan 0.000 0.501 174 I N 4.987 125.529 120.570 -0.047 0.000 2.471 174 I HA 0.237 4.406 4.170 -0.001 0.000 0.286 174 I C 0.738 176.844 176.117 -0.019 0.000 1.079 174 I CA -0.178 61.051 61.300 -0.118 0.000 1.398 174 I CB -0.231 37.504 38.000 -0.442 0.000 1.403 174 I HN 0.684 nan 8.210 nan 0.000 0.530 175 K N 7.566 127.966 120.400 -0.001 0.000 2.435 175 K HA 0.699 5.018 4.320 -0.001 0.000 0.251 175 K C -2.906 173.730 176.600 0.060 0.000 0.954 175 K CA -1.695 54.628 56.287 0.059 0.000 0.820 175 K CB 1.793 34.334 32.500 0.070 0.000 1.292 175 K HN 0.241 nan 8.250 nan 0.000 0.436 176 P HA 0.021 nan 4.420 nan 0.000 0.272 176 P C -0.066 177.330 177.300 0.159 0.000 1.223 176 P CA -0.346 62.818 63.100 0.108 0.000 0.784 176 P CB 0.960 32.718 31.700 0.096 0.000 0.923 177 K N 1.487 121.973 120.400 0.145 0.000 2.057 177 K HA -0.018 4.301 4.320 -0.001 0.000 0.207 177 K C 0.557 177.268 176.600 0.184 0.000 1.049 177 K CA 0.921 57.315 56.287 0.178 0.000 0.931 177 K CB -0.302 32.269 32.500 0.118 0.000 0.714 177 K HN 0.353 nan 8.250 nan 0.000 0.440 178 L N -0.687 120.620 121.223 0.139 0.000 2.354 178 L HA 0.471 4.810 4.340 -0.001 0.000 0.269 178 L C 0.560 177.506 176.870 0.128 0.000 1.005 178 L CA -0.245 54.674 54.840 0.131 0.000 0.819 178 L CB 2.263 44.376 42.059 0.090 0.000 1.311 178 L HN 0.510 nan 8.230 nan 0.000 0.423 179 G N 1.850 110.747 108.800 0.161 0.000 2.541 179 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.201 179 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.201 179 G C -0.099 174.945 174.900 0.240 0.000 1.026 179 G CA -0.659 44.505 45.100 0.106 0.000 0.687 179 G HN 0.318 nan 8.290 nan 0.000 0.492 180 L N 2.616 124.022 121.223 0.305 0.000 2.418 180 L HA 0.564 4.904 4.340 -0.001 0.000 0.265 180 L C 1.442 178.544 176.870 0.386 0.000 1.143 180 L CA -0.086 54.959 54.840 0.342 0.000 0.809 180 L CB 1.342 43.580 42.059 0.299 0.000 1.124 180 L HN 0.497 nan 8.230 nan 0.000 0.456 181 S N 0.884 116.744 115.700 0.266 0.000 2.645 181 S HA 0.350 4.820 4.470 -0.001 0.000 0.266 181 S C 1.038 175.565 174.600 -0.122 0.000 1.258 181 S CA -0.236 57.859 58.200 -0.175 0.000 0.990 181 S CB 1.490 64.548 63.200 -0.237 0.000 0.967 181 S HN 0.697 nan 8.310 nan 0.000 0.556 182 A N 1.289 123.974 122.820 -0.226 0.000 1.892 182 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 182 A C 2.157 179.593 177.584 -0.248 0.000 1.188 182 A CA 1.999 53.960 52.037 -0.125 0.000 0.631 182 A CB -1.012 18.002 19.000 0.024 0.000 0.822 182 A HN 0.942 nan 8.150 nan 0.000 0.447 183 K N -0.257 119.724 120.400 -0.699 0.000 2.057 183 K HA -0.166 4.153 4.320 -0.001 0.000 0.207 183 K C 1.827 178.254 176.600 -0.287 0.000 1.049 183 K CA 1.702 57.440 56.287 -0.915 0.000 0.931 183 K CB -0.339 31.537 32.500 -1.040 0.000 0.714 183 K HN 0.673 nan 8.250 nan 0.000 0.440 184 N N -0.742 117.875 118.700 -0.137 0.000 2.166 184 N HA -0.196 4.543 4.740 -0.001 0.000 0.186 184 N C 1.729 177.280 175.510 0.068 0.000 1.019 184 N CA 0.981 54.027 53.050 -0.007 0.000 0.856 184 N CB -0.134 38.380 38.487 0.045 0.000 0.993 184 N HN 0.221 nan 8.380 nan 0.000 0.426 185 Y N 1.433 121.712 120.300 -0.035 0.000 2.145 185 Y HA -0.106 4.444 4.550 -0.001 0.000 0.286 185 Y C 2.448 178.351 175.900 0.005 0.000 1.145 185 Y CA 1.707 59.814 58.100 0.012 0.000 1.148 185 Y CB -0.567 37.910 38.460 0.027 0.000 0.981 185 Y HN -0.043 nan 8.280 nan 0.000 0.507 186 G N -0.162 108.747 108.800 0.181 0.000 2.408 186 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.217 186 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.217 186 G C 1.749 176.702 174.900 0.087 0.000 1.150 186 G CA 0.766 45.941 45.100 0.126 0.000 0.776 186 G HN 0.374 nan 8.290 nan 0.000 0.542 187 R N 0.576 121.113 120.500 0.062 0.000 2.083 187 R HA -0.036 4.304 4.340 -0.001 0.000 0.237 187 R C 2.832 179.188 176.300 0.093 0.000 1.137 187 R CA 1.622 57.781 56.100 0.098 0.000 0.951 187 R CB -0.451 29.884 30.300 0.058 0.000 0.851 187 R HN 0.262 nan 8.270 nan 0.000 0.434 188 A N 0.270 123.099 122.820 0.015 0.000 1.940 188 A HA -0.112 4.207 4.320 -0.001 0.000 0.219 188 A C 2.278 179.833 177.584 -0.048 0.000 1.176 188 A CA 1.630 53.646 52.037 -0.034 0.000 0.631 188 A CB -0.508 18.434 19.000 -0.097 0.000 0.814 188 A HN 0.258 nan 8.150 nan 0.000 0.446 189 V N -1.320 118.567 119.914 -0.046 0.000 2.295 189 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 189 V C 2.360 178.475 176.094 0.036 0.000 1.049 189 V CA 2.138 64.428 62.300 -0.016 0.000 1.024 189 V CB -0.983 30.817 31.823 -0.037 0.000 0.648 189 V HN 0.759 nan 8.190 nan 0.000 0.447 190 Y N 1.447 121.734 120.300 -0.023 0.000 2.145 190 Y HA -0.201 4.349 4.550 -0.001 0.000 0.286 190 Y C 2.553 178.447 175.900 -0.009 0.000 1.145 190 Y CA 1.889 59.984 58.100 -0.008 0.000 1.148 190 Y CB -0.299 38.166 38.460 0.009 0.000 0.981 190 Y HN 0.260 nan 8.280 nan 0.000 0.507 191 E N -0.488 119.534 120.200 -0.295 0.000 2.153 191 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 191 E C 2.476 178.929 176.600 -0.245 0.000 0.988 191 E CA 1.290 57.484 56.400 -0.343 0.000 0.811 191 E CB -0.896 28.728 29.700 -0.127 0.000 0.746 191 E HN 0.543 nan 8.360 nan 0.000 0.466 192 C N 0.457 119.664 119.300 -0.156 0.000 2.489 192 C HA -0.039 4.420 4.460 -0.001 0.000 0.279 192 C C 2.854 177.766 174.990 -0.130 0.000 1.266 192 C CA 0.298 59.246 59.018 -0.117 0.000 1.707 192 C CB -1.056 26.640 27.740 -0.073 0.000 2.059 192 C HN 0.363 nan 8.230 nan 0.000 0.481 193 L N 1.282 122.433 121.223 -0.121 0.000 2.083 193 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 193 L C 2.834 179.626 176.870 -0.129 0.000 1.083 193 L CA 1.816 56.595 54.840 -0.102 0.000 0.752 193 L CB -0.811 41.220 42.059 -0.047 0.000 0.899 193 L HN 0.476 nan 8.230 nan 0.000 0.433 194 R N 0.715 121.085 120.500 -0.218 0.000 2.189 194 R HA -0.072 4.267 4.340 -0.001 0.000 0.223 194 R C 1.933 178.144 176.300 -0.150 0.000 1.092 194 R CA 1.291 57.268 56.100 -0.205 0.000 0.989 194 R CB -0.688 29.376 30.300 -0.394 0.000 0.876 194 R HN 0.266 nan 8.270 nan 0.000 0.457 195 G N -0.519 108.187 108.800 -0.157 0.000 2.744 195 G HA2 0.194 4.153 3.960 -0.001 0.000 0.211 195 G HA3 0.194 4.153 3.960 -0.001 0.000 0.211 195 G C 0.947 175.787 174.900 -0.100 0.000 1.143 195 G CA 0.359 45.385 45.100 -0.123 0.000 0.788 195 G HN 0.605 nan 8.290 nan 0.000 0.534 196 G N -0.965 107.778 108.800 -0.095 0.000 2.227 196 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.168 196 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.168 196 G C 0.294 175.137 174.900 -0.093 0.000 1.006 196 G CA -0.237 44.813 45.100 -0.083 0.000 0.684 196 G HN 0.329 nan 8.290 nan 0.000 0.489 197 L N 1.138 122.301 121.223 -0.101 0.000 2.418 197 L HA 0.386 4.725 4.340 -0.001 0.000 0.265 197 L C 0.983 177.760 176.870 -0.155 0.000 1.143 197 L CA -0.652 54.129 54.840 -0.097 0.000 0.809 197 L CB 0.582 42.603 42.059 -0.065 0.000 1.124 197 L HN -0.011 nan 8.230 nan 0.000 0.456 198 D N 0.898 121.156 120.400 -0.238 0.000 2.183 198 D HA 0.068 4.708 4.640 -0.001 0.000 0.205 198 D C -0.144 175.770 176.300 -0.644 0.000 0.962 198 D CA 1.421 55.113 54.000 -0.515 0.000 0.849 198 D CB 0.343 40.678 40.800 -0.776 0.000 0.978 198 D HN 0.142 nan 8.370 nan 0.000 0.488 199 F N 0.009 119.913 119.950 -0.077 0.000 2.599 199 F HA 0.327 4.853 4.527 -0.001 0.000 0.311 199 F C 0.461 176.080 175.800 -0.301 0.000 1.076 199 F CA -1.095 56.788 58.000 -0.196 0.000 0.937 199 F CB 1.709 40.538 39.000 -0.284 0.000 1.282 199 F HN -0.364 nan 8.300 nan 0.000 0.460 200 T N -1.090 113.370 114.554 -0.158 0.000 2.940 200 T HA 0.737 5.087 4.350 -0.001 0.000 0.288 200 T C -1.150 173.127 174.700 -0.703 0.000 1.045 200 T CA -0.990 60.980 62.100 -0.218 0.000 1.018 200 T CB 2.602 71.520 68.868 0.084 0.000 1.151 200 T HN 0.737 nan 8.240 nan 0.000 0.529 201 K N 0.208 120.260 120.400 -0.579 0.000 2.527 201 K HA 0.387 4.707 4.320 -0.001 0.000 0.260 201 K C -1.839 174.629 176.600 -0.220 0.000 0.937 201 K CA -0.658 55.231 56.287 -0.663 0.000 0.826 201 K CB 2.084 34.295 32.500 -0.481 0.000 1.359 201 K HN 0.574 nan 8.250 nan 0.000 0.434 202 D N 2.156 122.494 120.400 -0.104 0.000 2.256 202 D HA 0.095 4.734 4.640 -0.001 0.000 0.250 202 D C -0.575 175.800 176.300 0.125 0.000 1.093 202 D CA 0.127 54.250 54.000 0.204 0.000 0.882 202 D CB 1.511 42.450 40.800 0.231 0.000 1.185 202 D HN 0.525 nan 8.370 nan 0.000 0.437 203 D N 0.579 121.066 120.400 0.146 0.000 2.382 203 D HA -0.081 4.558 4.640 -0.001 0.000 0.240 203 D C 1.567 177.834 176.300 -0.055 0.000 1.146 203 D CA -0.156 53.875 54.000 0.051 0.000 0.897 203 D CB 0.878 41.726 40.800 0.080 0.000 1.197 203 D HN 0.305 nan 8.370 nan 0.000 0.432 204 E N 2.368 122.402 120.200 -0.278 0.000 2.209 204 E HA -0.280 4.069 4.350 -0.001 0.000 0.196 204 E C 0.666 177.168 176.600 -0.163 0.000 0.993 204 E CA 1.092 57.252 56.400 -0.401 0.000 0.819 204 E CB -0.301 28.854 29.700 -0.908 0.000 0.745 204 E HN 0.425 nan 8.360 nan 0.000 0.477 205 N N 0.781 119.429 118.700 -0.087 0.000 2.409 205 N HA -0.013 4.727 4.740 -0.001 0.000 0.179 205 N C 0.170 175.691 175.510 0.017 0.000 1.032 205 N CA 0.470 53.505 53.050 -0.025 0.000 0.898 205 N CB 0.103 38.590 38.487 0.000 0.000 0.971 205 N HN 0.017 nan 8.380 nan 0.000 0.441 206 V N 2.392 122.331 119.914 0.042 0.000 2.381 206 V HA 0.089 4.209 4.120 -0.001 0.000 0.257 206 V C 0.644 176.797 176.094 0.098 0.000 1.057 206 V CA 0.154 62.500 62.300 0.077 0.000 1.013 206 V CB -0.384 31.505 31.823 0.110 0.000 1.069 206 V HN 0.231 nan 8.190 nan 0.000 0.484 207 N N 2.473 121.229 118.700 0.093 0.000 2.871 207 N HA 0.236 4.976 4.740 -0.001 0.000 0.204 207 N C -0.086 175.516 175.510 0.154 0.000 1.233 207 N CA -0.265 52.851 53.050 0.110 0.000 1.124 207 N CB 0.577 39.099 38.487 0.057 0.000 1.414 207 N HN 0.497 nan 8.380 nan 0.000 0.511 208 S N 0.284 116.061 115.700 0.127 0.000 2.720 208 S HA 0.430 4.899 4.470 -0.001 0.000 0.278 208 S C -1.821 172.838 174.600 0.098 0.000 1.172 208 S CA -0.432 57.864 58.200 0.160 0.000 1.019 208 S CB 1.105 64.465 63.200 0.265 0.000 1.049 208 S HN 0.234 nan 8.310 nan 0.000 0.483 209 Q N 3.443 123.290 119.800 0.078 0.000 2.495 209 Q HA 0.510 4.850 4.340 -0.001 0.000 0.287 209 Q C -2.049 173.993 176.000 0.070 0.000 1.078 209 Q CA -1.819 54.026 55.803 0.070 0.000 0.793 209 Q CB 1.380 30.164 28.738 0.076 0.000 1.459 209 Q HN 0.254 nan 8.270 nan 0.000 0.422 210 P HA -0.209 nan 4.420 nan 0.000 0.218 210 P C 0.378 177.765 177.300 0.145 0.000 1.154 210 P CA 1.396 64.553 63.100 0.095 0.000 0.872 210 P CB 0.116 31.876 31.700 0.100 0.000 0.790 211 F N -1.928 118.024 119.950 0.002 0.000 2.789 211 F HA 0.314 4.840 4.527 -0.001 0.000 0.300 211 F C 0.953 176.747 175.800 -0.009 0.000 1.132 211 F CA 0.406 58.406 58.000 -0.001 0.000 1.404 211 F CB 0.229 39.233 39.000 0.006 0.000 1.114 211 F HN -0.180 nan 8.300 nan 0.000 0.584 212 M N 1.585 121.159 119.600 -0.045 0.000 2.295 212 M HA 0.238 4.717 4.480 -0.001 0.000 0.219 212 M C -1.105 175.163 176.300 -0.053 0.000 0.981 212 M CA -0.494 54.736 55.300 -0.117 0.000 1.019 212 M CB 0.503 33.038 32.600 -0.108 0.000 2.528 212 M HN -0.349 nan 8.290 nan 0.000 0.445 213 R N 2.866 123.314 120.500 -0.087 0.000 2.539 213 R HA 0.154 4.494 4.340 -0.001 0.000 0.275 213 R C 1.236 177.476 176.300 -0.100 0.000 1.077 213 R CA -0.100 55.947 56.100 -0.088 0.000 1.097 213 R CB 0.402 30.598 30.300 -0.174 0.000 1.018 213 R HN 0.859 nan 8.270 nan 0.000 0.483 214 W N 4.327 125.572 121.300 -0.092 0.000 2.318 214 W HA -0.237 4.422 4.660 -0.001 0.000 0.313 214 W C 1.200 177.610 176.519 -0.182 0.000 1.221 214 W CA 0.934 58.200 57.345 -0.133 0.000 1.266 214 W CB -0.564 28.738 29.460 -0.264 0.000 1.150 214 W HN 0.583 nan 8.180 nan 0.000 0.496 215 R N 0.974 120.656 120.500 -1.364 0.000 2.081 215 R HA -0.156 4.184 4.340 -0.001 0.000 0.235 215 R C 1.947 178.044 176.300 -0.338 0.000 1.131 215 R CA 2.186 57.569 56.100 -1.196 0.000 0.960 215 R CB -0.406 28.924 30.300 -1.617 0.000 0.856 215 R HN 0.028 nan 8.270 nan 0.000 0.436 216 D N -0.281 119.964 120.400 -0.258 0.000 2.117 216 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 216 D C 1.864 178.274 176.300 0.184 0.000 0.987 216 D CA 0.998 54.983 54.000 -0.024 0.000 0.829 216 D CB -0.193 40.610 40.800 0.006 0.000 0.961 216 D HN 0.252 nan 8.370 nan 0.000 0.460 217 R N -0.224 120.374 120.500 0.163 0.000 2.070 217 R HA -0.150 4.189 4.340 -0.001 0.000 0.233 217 R C 2.291 178.807 176.300 0.360 0.000 1.137 217 R CA 1.067 57.302 56.100 0.226 0.000 0.945 217 R CB -0.362 30.027 30.300 0.148 0.000 0.845 217 R HN 0.006 nan 8.270 nan 0.000 0.430 218 F N 1.187 121.242 119.950 0.175 0.000 2.091 218 F HA -0.252 4.274 4.527 -0.001 0.000 0.299 218 F C 2.305 178.169 175.800 0.107 0.000 1.103 218 F CA 1.392 59.517 58.000 0.209 0.000 1.228 218 F CB -0.953 38.308 39.000 0.436 0.000 0.984 218 F HN 0.112 nan 8.300 nan 0.000 0.477 219 L N -1.478 119.937 121.223 0.320 0.000 2.017 219 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 219 L C 2.343 179.182 176.870 -0.053 0.000 1.073 219 L CA 1.522 56.413 54.840 0.084 0.000 0.745 219 L CB -0.501 41.533 42.059 -0.042 0.000 0.894 219 L HN -0.020 nan 8.230 nan 0.000 0.432 220 F N -0.949 119.046 119.950 0.076 0.000 2.259 220 F HA -0.169 4.357 4.527 -0.001 0.000 0.298 220 F C 2.568 178.374 175.800 0.009 0.000 1.088 220 F CA 1.083 59.106 58.000 0.040 0.000 1.358 220 F CB -0.935 38.088 39.000 0.038 0.000 1.040 220 F HN 0.193 nan 8.300 nan 0.000 0.505 221 C N -0.429 118.955 119.300 0.139 0.000 2.435 221 C HA -0.042 4.418 4.460 -0.001 0.000 0.279 221 C C 3.085 178.016 174.990 -0.099 0.000 1.321 221 C CA 0.905 59.886 59.018 -0.062 0.000 1.752 221 C CB -1.491 26.075 27.740 -0.291 0.000 1.959 221 C HN 0.496 nan 8.230 nan 0.000 0.500 222 A N 0.288 123.062 122.820 -0.076 0.000 1.873 222 A HA -0.221 4.098 4.320 -0.001 0.000 0.215 222 A C 2.155 179.698 177.584 -0.068 0.000 1.186 222 A CA 1.836 53.779 52.037 -0.157 0.000 0.616 222 A CB -0.673 18.293 19.000 -0.056 0.000 0.823 222 A HN 0.691 nan 8.150 nan 0.000 0.442 223 E N -0.079 120.151 120.200 0.049 0.000 2.051 223 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 223 E C 2.194 178.838 176.600 0.072 0.000 0.991 223 E CA 1.121 57.581 56.400 0.100 0.000 0.799 223 E CB -0.267 29.484 29.700 0.084 0.000 0.748 223 E HN 0.514 nan 8.360 nan 0.000 0.449 224 A N 1.337 124.194 122.820 0.062 0.000 1.883 224 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 224 A C 2.248 179.895 177.584 0.104 0.000 1.186 224 A CA 1.911 54.001 52.037 0.088 0.000 0.624 224 A CB -0.880 18.192 19.000 0.119 0.000 0.822 224 A HN 0.416 nan 8.150 nan 0.000 0.444 225 L N -3.414 117.800 121.223 -0.014 0.000 2.141 225 L HA -0.059 4.280 4.340 -0.001 0.000 0.209 225 L C 2.230 179.081 176.870 -0.032 0.000 1.094 225 L CA 1.797 56.603 54.840 -0.057 0.000 0.763 225 L CB -1.151 40.815 42.059 -0.155 0.000 0.908 225 L HN 0.257 nan 8.230 nan 0.000 0.437 226 Y N 0.694 121.024 120.300 0.050 0.000 2.263 226 Y HA -0.080 4.469 4.550 -0.001 0.000 0.292 226 Y C 2.754 178.678 175.900 0.040 0.000 1.130 226 Y CA 1.307 59.427 58.100 0.033 0.000 1.179 226 Y CB -0.603 37.864 38.460 0.012 0.000 0.998 226 Y HN 0.314 nan 8.280 nan 0.000 0.532 227 K N 0.215 120.723 120.400 0.181 0.000 2.026 227 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 227 K C 2.304 179.034 176.600 0.216 0.000 1.048 227 K CA 1.284 57.632 56.287 0.102 0.000 0.929 227 K CB -0.271 32.161 32.500 -0.112 0.000 0.713 227 K HN 0.201 nan 8.250 nan 0.000 0.439 228 A N 1.085 124.094 122.820 0.316 0.000 1.902 228 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 228 A C 2.104 179.769 177.584 0.136 0.000 1.181 228 A CA 1.752 53.947 52.037 0.264 0.000 0.623 228 A CB -0.660 18.442 19.000 0.170 0.000 0.818 228 A HN 0.592 nan 8.150 nan 0.000 0.443 229 Q N -0.632 119.242 119.800 0.123 0.000 2.084 229 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 229 Q C 2.125 178.181 176.000 0.092 0.000 0.978 229 Q CA 1.542 57.403 55.803 0.097 0.000 0.844 229 Q CB -0.327 28.490 28.738 0.131 0.000 0.898 229 Q HN 0.607 nan 8.270 nan 0.000 0.426 230 A N 0.482 123.368 122.820 0.110 0.000 1.969 230 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 230 A C 1.855 179.482 177.584 0.072 0.000 1.169 230 A CA 1.462 53.546 52.037 0.079 0.000 0.635 230 A CB -0.507 18.536 19.000 0.071 0.000 0.810 230 A HN 0.595 nan 8.150 nan 0.000 0.445 231 E N -0.322 119.936 120.200 0.097 0.000 2.046 231 E HA -0.155 4.194 4.350 -0.001 0.000 0.190 231 E C 2.088 178.723 176.600 0.058 0.000 0.982 231 E CA 1.767 58.222 56.400 0.091 0.000 0.800 231 E CB -0.072 29.715 29.700 0.144 0.000 0.756 231 E HN 0.709 nan 8.360 nan 0.000 0.449 232 T N -3.665 110.917 114.554 0.048 0.000 3.035 232 T HA 0.205 4.555 4.350 -0.001 0.000 0.259 232 T C 1.583 176.294 174.700 0.018 0.000 1.078 232 T CA 0.834 62.947 62.100 0.022 0.000 1.132 232 T CB 0.405 69.275 68.868 0.003 0.000 0.900 232 T HN 0.366 nan 8.240 nan 0.000 0.480 233 G N 1.028 109.844 108.800 0.026 0.000 2.176 233 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.253 233 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.253 233 G C -0.198 174.710 174.900 0.013 0.000 0.979 233 G CA 0.161 45.274 45.100 0.021 0.000 0.641 233 G HN 0.666 nan 8.290 nan 0.000 0.530 234 E N -0.203 119.999 120.200 0.003 0.000 2.214 234 E HA 0.584 4.933 4.350 -0.001 0.000 0.274 234 E C 0.397 176.985 176.600 -0.020 0.000 0.977 234 E CA -0.971 55.419 56.400 -0.017 0.000 0.827 234 E CB 1.605 31.281 29.700 -0.040 0.000 1.130 234 E HN 0.321 nan 8.360 nan 0.000 0.394 235 I N 3.248 123.799 120.570 -0.032 0.000 2.618 235 I HA 0.008 4.178 4.170 -0.001 0.000 0.284 235 I C 0.400 176.469 176.117 -0.079 0.000 1.146 235 I CA 0.427 61.711 61.300 -0.027 0.000 1.425 235 I CB 0.105 38.093 38.000 -0.020 0.000 1.383 235 I HN 0.185 nan 8.210 nan 0.000 0.562 236 K N 4.379 124.752 120.400 -0.045 0.000 2.400 236 K HA 0.814 5.133 4.320 -0.001 0.000 0.246 236 K C -0.340 176.263 176.600 0.005 0.000 0.995 236 K CA -0.779 55.461 56.287 -0.078 0.000 0.840 236 K CB 2.261 34.735 32.500 -0.043 0.000 1.293 236 K HN 0.776 nan 8.250 nan 0.000 0.445 237 G N 0.050 108.905 108.800 0.092 0.000 2.704 237 G HA2 0.370 4.330 3.960 -0.001 0.000 0.293 237 G HA3 0.370 4.330 3.960 -0.001 0.000 0.293 237 G C -1.952 173.123 174.900 0.291 0.000 1.421 237 G CA -0.310 44.956 45.100 0.276 0.000 0.870 237 G HN 0.545 nan 8.290 nan 0.000 0.492 238 H N 0.661 119.777 119.070 0.076 0.000 2.689 238 H HA 0.342 4.898 4.556 -0.001 0.000 0.346 238 H C -1.041 174.283 175.328 -0.008 0.000 1.037 238 H CA -0.582 55.437 56.048 -0.048 0.000 1.234 238 H CB 1.411 31.135 29.762 -0.063 0.000 1.572 238 H HN 0.355 nan 8.280 nan 0.000 0.524 239 Y N 5.740 125.720 120.300 -0.532 0.000 2.680 239 Y HA 0.089 4.638 4.550 -0.001 0.000 0.356 239 Y C 0.605 176.333 175.900 -0.286 0.000 1.122 239 Y CA -0.585 57.273 58.100 -0.404 0.000 1.509 239 Y CB -0.656 37.506 38.460 -0.497 0.000 1.245 239 Y HN 0.352 nan 8.280 nan 0.000 0.513 240 L N 3.772 124.986 121.223 -0.015 0.000 2.369 240 L HA 0.140 4.479 4.340 -0.001 0.000 0.279 240 L C 0.762 177.646 176.870 0.023 0.000 1.108 240 L CA 0.089 54.849 54.840 -0.134 0.000 0.852 240 L CB 0.196 41.824 42.059 -0.719 0.000 1.169 240 L HN 0.590 nan 8.230 nan 0.000 0.452 241 N N 2.285 121.093 118.700 0.180 0.000 2.416 241 N HA 0.172 4.911 4.740 -0.001 0.000 0.265 241 N C 0.626 176.322 175.510 0.310 0.000 1.195 241 N CA -0.081 53.104 53.050 0.224 0.000 0.943 241 N CB 0.919 39.520 38.487 0.190 0.000 1.115 241 N HN 0.780 nan 8.380 nan 0.000 0.481 242 A N 2.857 125.816 122.820 0.232 0.000 2.308 242 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 242 A C 0.644 178.278 177.584 0.083 0.000 1.216 242 A CA -0.128 51.997 52.037 0.147 0.000 0.864 242 A CB 0.101 19.155 19.000 0.090 0.000 0.902 242 A HN 0.588 nan 8.150 nan 0.000 0.499 243 T N 1.839 116.499 114.554 0.178 0.000 2.905 243 T HA 0.430 4.779 4.350 -0.001 0.000 0.299 243 T C 0.284 175.011 174.700 0.045 0.000 1.024 243 T CA 0.970 63.178 62.100 0.180 0.000 1.151 243 T CB 0.636 69.547 68.868 0.071 0.000 0.987 243 T HN 0.720 nan 8.240 nan 0.000 0.535 244 A N 2.426 125.262 122.820 0.026 0.000 2.567 244 A HA 0.818 5.138 4.320 -0.001 0.000 0.289 244 A C 1.327 178.900 177.584 -0.018 0.000 1.177 244 A CA -0.277 51.738 52.037 -0.036 0.000 0.694 244 A CB 0.596 19.525 19.000 -0.118 0.000 1.292 244 A HN 0.758 nan 8.150 nan 0.000 0.425 245 G N -0.894 107.888 108.800 -0.030 0.000 2.464 245 G HA2 0.351 4.310 3.960 -0.001 0.000 0.217 245 G HA3 0.351 4.310 3.960 -0.001 0.000 0.217 245 G C 0.679 175.568 174.900 -0.018 0.000 1.138 245 G CA 1.782 46.871 45.100 -0.018 0.000 0.793 245 G HN 1.598 nan 8.290 nan 0.000 0.539 246 T N -4.377 110.158 114.554 -0.033 0.000 2.883 246 T HA 0.291 4.641 4.350 -0.001 0.000 0.296 246 T C 0.946 175.616 174.700 -0.050 0.000 1.117 246 T CA -0.177 61.904 62.100 -0.032 0.000 1.006 246 T CB 1.353 70.202 68.868 -0.032 0.000 1.191 246 T HN -0.082 nan 8.240 nan 0.000 0.508 247 C N 0.682 119.955 119.300 -0.044 0.000 2.413 247 C HA -0.026 4.434 4.460 -0.001 0.000 0.276 247 C C 2.629 177.564 174.990 -0.091 0.000 1.248 247 C CA 1.036 60.015 59.018 -0.064 0.000 1.742 247 C CB -1.382 26.331 27.740 -0.044 0.000 2.017 247 C HN 1.021 nan 8.230 nan 0.000 0.481 248 E N 1.327 121.482 120.200 -0.075 0.000 2.058 248 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 248 E C 1.685 178.211 176.600 -0.122 0.000 0.997 248 E CA 1.499 57.849 56.400 -0.083 0.000 0.801 248 E CB -0.364 29.304 29.700 -0.053 0.000 0.746 248 E HN 0.534 nan 8.360 nan 0.000 0.450 249 D N -0.207 120.117 120.400 -0.126 0.000 2.144 249 D HA -0.143 4.496 4.640 -0.001 0.000 0.199 249 D C 1.830 177.957 176.300 -0.288 0.000 0.984 249 D CA 0.849 54.734 54.000 -0.191 0.000 0.834 249 D CB -0.204 40.504 40.800 -0.153 0.000 0.955 249 D HN 0.160 nan 8.370 nan 0.000 0.465 250 M N -0.479 118.989 119.600 -0.220 0.000 2.117 250 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 250 M C 1.627 177.760 176.300 -0.279 0.000 1.065 250 M CA 1.197 56.358 55.300 -0.232 0.000 1.114 250 M CB 0.055 32.552 32.600 -0.172 0.000 1.361 250 M HN -0.089 nan 8.290 nan 0.000 0.408 251 M N 0.324 119.767 119.600 -0.262 0.000 2.175 251 M HA -0.140 4.339 4.480 -0.001 0.000 0.264 251 M C 1.916 178.035 176.300 -0.301 0.000 1.063 251 M CA 1.627 56.735 55.300 -0.320 0.000 1.119 251 M CB -1.109 31.337 32.600 -0.256 0.000 1.377 251 M HN 0.279 nan 8.290 nan 0.000 0.415 252 K N -0.244 120.001 120.400 -0.259 0.000 2.097 252 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 252 K C 2.112 178.518 176.600 -0.324 0.000 1.049 252 K CA 1.199 57.358 56.287 -0.213 0.000 0.933 252 K CB -0.007 32.385 32.500 -0.181 0.000 0.717 252 K HN 0.331 nan 8.250 nan 0.000 0.442 253 R N -0.084 120.048 120.500 -0.613 0.000 2.073 253 R HA -0.021 4.319 4.340 -0.001 0.000 0.229 253 R C 2.348 178.657 176.300 0.014 0.000 1.120 253 R CA 1.113 56.788 56.100 -0.708 0.000 0.967 253 R CB -0.252 29.519 30.300 -0.881 0.000 0.862 253 R HN 0.136 nan 8.270 nan 0.000 0.436 254 A N 0.847 123.626 122.820 -0.069 0.000 1.930 254 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 254 A C 2.345 179.991 177.584 0.104 0.000 1.175 254 A CA 1.126 53.171 52.037 0.012 0.000 0.627 254 A CB -0.451 18.404 19.000 -0.242 0.000 0.815 254 A HN 0.097 nan 8.150 nan 0.000 0.443 255 V N -1.202 118.707 119.914 -0.009 0.000 2.343 255 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 255 V C 2.266 178.553 176.094 0.321 0.000 1.051 255 V CA 2.078 64.477 62.300 0.166 0.000 1.036 255 V CB -0.858 31.014 31.823 0.082 0.000 0.654 255 V HN 0.628 nan 8.190 nan 0.000 0.451 256 F N 1.466 121.546 119.950 0.217 0.000 2.234 256 F HA -0.069 4.457 4.527 -0.001 0.000 0.299 256 F C 2.222 178.241 175.800 0.364 0.000 1.087 256 F CA 0.925 59.114 58.000 0.315 0.000 1.340 256 F CB -0.697 38.581 39.000 0.463 0.000 1.031 256 F HN 0.089 nan 8.300 nan 0.000 0.500 257 A N 0.620 123.629 122.820 0.315 0.000 1.902 257 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 257 A C 2.463 180.093 177.584 0.077 0.000 1.181 257 A CA 1.436 53.555 52.037 0.137 0.000 0.623 257 A CB -0.729 18.377 19.000 0.176 0.000 0.818 257 A HN 0.287 nan 8.150 nan 0.000 0.443 258 R N 0.075 120.677 120.500 0.169 0.000 2.081 258 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 258 R C 2.110 178.471 176.300 0.102 0.000 1.131 258 R CA 1.984 58.177 56.100 0.155 0.000 0.960 258 R CB -0.594 29.852 30.300 0.243 0.000 0.856 258 R HN 0.792 nan 8.270 nan 0.000 0.436 259 E N 0.227 120.494 120.200 0.110 0.000 2.085 259 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 259 E C 2.038 178.639 176.600 0.002 0.000 0.994 259 E CA 1.171 57.625 56.400 0.090 0.000 0.801 259 E CB -0.118 29.704 29.700 0.205 0.000 0.743 259 E HN 0.320 nan 8.360 nan 0.000 0.453 260 L N -0.472 120.673 121.223 -0.129 0.000 2.456 260 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 260 L C 1.670 178.587 176.870 0.079 0.000 1.148 260 L CA 0.634 55.421 54.840 -0.088 0.000 0.825 260 L CB -0.162 41.764 42.059 -0.223 0.000 0.937 260 L HN 0.503 nan 8.230 nan 0.000 0.450 261 G N 0.149 108.991 108.800 0.069 0.000 2.148 261 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 261 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 261 G C 0.432 175.417 174.900 0.142 0.000 0.981 261 G CA 0.257 45.423 45.100 0.110 0.000 0.670 261 G HN 0.274 nan 8.290 nan 0.000 0.528 262 V N -2.010 117.953 119.914 0.082 0.000 3.185 262 V HA 0.646 4.765 4.120 -0.001 0.000 0.305 262 V C 0.162 176.276 176.094 0.032 0.000 1.090 262 V CA -0.653 61.661 62.300 0.024 0.000 1.107 262 V CB 1.018 32.792 31.823 -0.081 0.000 1.061 262 V HN 0.098 nan 8.190 nan 0.000 0.480 263 P HA 0.254 nan 4.420 nan 0.000 0.230 263 P C 0.142 177.450 177.300 0.013 0.000 1.168 263 P CA 0.775 63.896 63.100 0.034 0.000 0.793 263 P CB 0.638 32.384 31.700 0.076 0.000 0.851 264 I N 0.161 120.743 120.570 0.020 0.000 2.692 264 I HA 0.299 4.468 4.170 -0.001 0.000 0.293 264 I C -1.038 175.066 176.117 -0.021 0.000 1.200 264 I CA -1.309 59.977 61.300 -0.025 0.000 1.036 264 I CB 2.555 40.515 38.000 -0.067 0.000 1.258 264 I HN -0.296 nan 8.210 nan 0.000 0.421 265 V N 4.263 124.160 119.914 -0.029 0.000 3.103 265 V HA 0.714 4.833 4.120 -0.001 0.000 0.318 265 V C -0.621 175.472 176.094 -0.001 0.000 1.114 265 V CA -0.773 61.528 62.300 0.002 0.000 1.020 265 V CB 1.887 33.745 31.823 0.057 0.000 1.085 265 V HN 0.892 nan 8.190 nan 0.000 0.446 266 M N 1.655 121.297 119.600 0.069 0.000 2.572 266 M HA 0.718 5.197 4.480 -0.001 0.000 0.299 266 M C -1.895 174.525 176.300 0.200 0.000 1.205 266 M CA -0.424 54.952 55.300 0.126 0.000 0.876 266 M CB 2.237 34.938 32.600 0.168 0.000 1.728 266 M HN 1.140 nan 8.290 nan 0.000 0.458 267 H N 1.056 120.166 119.070 0.067 0.000 2.954 267 H HA 0.423 4.978 4.556 -0.001 0.000 0.361 267 H C -1.893 173.491 175.328 0.093 0.000 1.122 267 H CA -0.489 55.592 56.048 0.055 0.000 1.217 267 H CB 1.624 31.401 29.762 0.025 0.000 1.776 267 H HN 0.643 nan 8.280 nan 0.000 0.533 268 D N 4.758 124.936 120.400 -0.370 0.000 2.468 268 D HA 0.006 4.646 4.640 -0.001 0.000 0.218 268 D C 0.817 176.834 176.300 -0.473 0.000 1.155 268 D CA -0.181 53.675 54.000 -0.240 0.000 0.924 268 D CB -0.207 40.476 40.800 -0.194 0.000 1.029 268 D HN 0.597 nan 8.370 nan 0.000 0.515 269 Y N 1.196 121.231 120.300 -0.442 0.000 2.315 269 Y HA -0.131 4.419 4.550 -0.001 0.000 0.288 269 Y C 1.239 176.865 175.900 -0.456 0.000 1.154 269 Y CA 1.069 58.919 58.100 -0.417 0.000 1.229 269 Y CB -0.490 37.833 38.460 -0.228 0.000 0.980 269 Y HN 0.259 nan 8.280 nan 0.000 0.540 270 L N 0.325 121.101 121.223 -0.746 0.000 2.162 270 L HA -0.054 4.285 4.340 -0.001 0.000 0.205 270 L C 2.582 179.237 176.870 -0.358 0.000 1.086 270 L CA 1.528 55.968 54.840 -0.666 0.000 0.778 270 L CB -0.802 40.925 42.059 -0.554 0.000 0.928 270 L HN 0.429 nan 8.230 nan 0.000 0.446 271 T N -3.647 110.744 114.554 -0.272 0.000 2.978 271 T HA 0.014 4.363 4.350 -0.001 0.000 0.262 271 T C 1.875 176.482 174.700 -0.155 0.000 1.063 271 T CA 0.773 62.767 62.100 -0.176 0.000 1.140 271 T CB -0.372 68.417 68.868 -0.131 0.000 0.886 271 T HN 0.305 nan 8.240 nan 0.000 0.470 272 G N 1.320 109.990 108.800 -0.217 0.000 2.396 272 G HA2 0.438 4.397 3.960 -0.001 0.000 0.214 272 G HA3 0.438 4.397 3.960 -0.001 0.000 0.214 272 G C 0.884 175.761 174.900 -0.038 0.000 1.166 272 G CA 0.215 45.261 45.100 -0.089 0.000 0.793 272 G HN 1.207 nan 8.290 nan 0.000 0.533 273 G N -1.829 106.883 108.800 -0.146 0.000 2.619 273 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.686 273 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.686 273 G C 0.166 174.992 174.900 -0.122 0.000 1.256 273 G CA -0.165 44.844 45.100 -0.152 0.000 0.826 273 G HN 0.090 nan 8.290 nan 0.000 0.619 274 F N 0.568 120.585 119.950 0.111 0.000 2.171 274 F HA -0.007 4.520 4.527 -0.001 0.000 0.300 274 F C 3.135 178.984 175.800 0.083 0.000 1.090 274 F CA 2.326 60.400 58.000 0.122 0.000 1.293 274 F CB -0.630 38.434 39.000 0.106 0.000 1.013 274 F HN 0.553 nan 8.300 nan 0.000 0.486 275 T N -0.169 114.517 114.554 0.221 0.000 2.708 275 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 275 T C 2.311 177.050 174.700 0.065 0.000 1.037 275 T CA 1.449 63.624 62.100 0.125 0.000 1.146 275 T CB -0.704 68.222 68.868 0.097 0.000 0.865 275 T HN 0.285 nan 8.240 nan 0.000 0.435 276 A N 1.914 124.773 122.820 0.064 0.000 1.930 276 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 276 A C 2.265 179.817 177.584 -0.053 0.000 1.175 276 A CA 1.546 53.588 52.037 0.009 0.000 0.627 276 A CB -0.795 18.235 19.000 0.050 0.000 0.815 276 A HN 0.551 nan 8.150 nan 0.000 0.443 277 N N -0.412 118.333 118.700 0.075 0.000 2.084 277 N HA -0.154 4.586 4.740 -0.001 0.000 0.190 277 N C 1.611 177.105 175.510 -0.025 0.000 1.030 277 N CA 2.076 55.167 53.050 0.068 0.000 0.849 277 N CB -0.166 38.471 38.487 0.250 0.000 1.012 277 N HN 0.432 nan 8.380 nan 0.000 0.423 278 T N -0.138 114.405 114.554 -0.018 0.000 2.746 278 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 278 T C 1.862 176.333 174.700 -0.382 0.000 1.039 278 T CA 1.638 63.621 62.100 -0.194 0.000 1.142 278 T CB -0.615 68.174 68.868 -0.131 0.000 0.866 278 T HN 0.310 nan 8.240 nan 0.000 0.444 279 T N 2.207 116.642 114.554 -0.197 0.000 2.708 279 T HA -0.048 4.301 4.350 -0.001 0.000 0.266 279 T C 1.876 176.540 174.700 -0.061 0.000 1.037 279 T CA 0.925 62.955 62.100 -0.117 0.000 1.146 279 T CB -0.468 68.361 68.868 -0.064 0.000 0.865 279 T HN 0.107 nan 8.240 nan 0.000 0.435 280 L N 1.040 122.196 121.223 -0.112 0.000 2.083 280 L HA 0.017 4.356 4.340 -0.001 0.000 0.209 280 L C 2.613 179.499 176.870 0.026 0.000 1.083 280 L CA 1.780 56.575 54.840 -0.075 0.000 0.752 280 L CB -1.042 40.869 42.059 -0.247 0.000 0.899 280 L HN 0.198 nan 8.230 nan 0.000 0.433 281 S N -1.549 114.132 115.700 -0.031 0.000 2.368 281 S HA -0.232 4.238 4.470 -0.001 0.000 0.225 281 S C 2.080 176.755 174.600 0.125 0.000 1.030 281 S CA 1.261 59.471 58.200 0.015 0.000 0.999 281 S CB -0.400 62.786 63.200 -0.023 0.000 0.844 281 S HN 0.661 nan 8.310 nan 0.000 0.459 282 H N -0.652 118.438 119.070 0.034 0.000 2.353 282 H HA -0.018 4.537 4.556 -0.001 0.000 0.300 282 H C 1.800 177.146 175.328 0.031 0.000 1.090 282 H CA 1.601 57.662 56.048 0.021 0.000 1.327 282 H CB -1.083 28.698 29.762 0.031 0.000 1.383 282 H HN 0.654 nan 8.280 nan 0.000 0.508 283 Y N 0.523 120.883 120.300 0.100 0.000 2.224 283 Y HA -0.220 4.330 4.550 -0.001 0.000 0.289 283 Y C 2.471 178.400 175.900 0.047 0.000 1.146 283 Y CA 1.197 59.329 58.100 0.054 0.000 1.182 283 Y CB -0.547 37.928 38.460 0.025 0.000 0.983 283 Y HN 0.134 nan 8.280 nan 0.000 0.524 284 C N 0.220 119.594 119.300 0.123 0.000 2.425 284 C HA -0.123 4.336 4.460 -0.001 0.000 0.277 284 C C 2.754 177.740 174.990 -0.006 0.000 1.280 284 C CA 1.415 60.477 59.018 0.073 0.000 1.744 284 C CB -1.169 26.643 27.740 0.120 0.000 1.989 284 C HN 0.583 nan 8.230 nan 0.000 0.491 285 R N 1.789 122.246 120.500 -0.071 0.000 2.081 285 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 285 R C 1.494 177.724 176.300 -0.116 0.000 1.131 285 R CA 1.935 57.934 56.100 -0.169 0.000 0.960 285 R CB -0.877 29.340 30.300 -0.139 0.000 0.856 285 R HN 0.422 nan 8.270 nan 0.000 0.436 286 D N -0.266 120.054 120.400 -0.133 0.000 2.348 286 D HA -0.036 4.604 4.640 -0.001 0.000 0.216 286 D C 0.306 176.490 176.300 -0.194 0.000 0.970 286 D CA 0.739 54.649 54.000 -0.151 0.000 0.889 286 D CB 0.051 40.764 40.800 -0.145 0.000 0.912 286 D HN 0.351 nan 8.370 nan 0.000 0.524 287 N N -0.713 117.837 118.700 -0.250 0.000 2.170 287 N HA 0.109 4.848 4.740 -0.001 0.000 0.222 287 N C 0.906 176.381 175.510 -0.058 0.000 1.218 287 N CA 0.303 53.221 53.050 -0.221 0.000 0.889 287 N CB 1.929 40.135 38.487 -0.468 0.000 1.083 287 N HN 0.061 nan 8.380 nan 0.000 0.520 288 G N 1.579 110.410 108.800 0.052 0.000 2.160 288 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 288 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 288 G C -0.116 174.814 174.900 0.050 0.000 1.008 288 G CA 0.128 45.310 45.100 0.136 0.000 0.724 288 G HN 0.240 nan 8.290 nan 0.000 0.514 289 L N 0.033 121.343 121.223 0.145 0.000 2.312 289 L HA 0.578 4.917 4.340 -0.001 0.000 0.281 289 L C 1.147 178.084 176.870 0.111 0.000 1.070 289 L CA -1.006 53.882 54.840 0.079 0.000 0.805 289 L CB 1.224 43.350 42.059 0.111 0.000 1.174 289 L HN 0.050 nan 8.230 nan 0.000 0.434 290 L N 3.425 124.616 121.223 -0.054 0.000 2.436 290 L HA 0.290 4.630 4.340 -0.001 0.000 0.265 290 L C -0.436 176.386 176.870 -0.080 0.000 1.168 290 L CA -0.356 54.447 54.840 -0.061 0.000 0.815 290 L CB 1.095 43.051 42.059 -0.171 0.000 1.109 290 L HN 0.383 nan 8.230 nan 0.000 0.462 291 L N 2.237 123.385 121.223 -0.125 0.000 2.372 291 L HA 0.346 4.686 4.340 -0.001 0.000 0.273 291 L C -0.685 176.012 176.870 -0.288 0.000 0.989 291 L CA -0.239 54.515 54.840 -0.144 0.000 0.841 291 L CB 1.128 43.155 42.059 -0.052 0.000 1.225 291 L HN 0.465 nan 8.230 nan 0.000 0.414 292 H N 5.513 124.302 119.070 -0.468 0.000 2.562 292 H HA 0.572 5.127 4.556 -0.001 0.000 0.314 292 H C -0.844 174.359 175.328 -0.210 0.000 1.079 292 H CA -0.517 55.199 56.048 -0.554 0.000 1.349 292 H CB 0.728 29.892 29.762 -0.998 0.000 1.432 292 H HN 0.519 nan 8.280 nan 0.000 0.479 293 I N 5.787 126.054 120.570 -0.506 0.000 2.354 293 I HA 0.128 4.297 4.170 -0.001 0.000 0.292 293 I C 0.084 176.086 176.117 -0.191 0.000 0.989 293 I CA -0.404 60.735 61.300 -0.268 0.000 1.188 293 I CB 0.953 38.756 38.000 -0.327 0.000 1.342 293 I HN 0.730 nan 8.210 nan 0.000 0.457 294 H N 7.460 126.492 119.070 -0.063 0.000 2.457 294 H HA 0.347 4.902 4.556 -0.001 0.000 0.335 294 H C 0.195 175.543 175.328 0.033 0.000 1.115 294 H CA -0.557 55.440 56.048 -0.086 0.000 1.219 294 H CB 1.586 31.286 29.762 -0.103 0.000 1.471 294 H HN 0.592 nan 8.280 nan 0.000 0.491 295 R N 3.129 123.556 120.500 -0.121 0.000 2.721 295 R HA 0.444 4.783 4.340 -0.001 0.000 0.296 295 R C 0.014 176.382 176.300 0.112 0.000 1.174 295 R CA -0.523 55.631 56.100 0.090 0.000 1.129 295 R CB -0.084 30.217 30.300 0.000 0.000 1.316 295 R HN 0.354 nan 8.270 nan 0.000 0.571 296 A N 1.528 124.513 122.820 0.274 0.000 2.587 296 A HA 0.068 4.388 4.320 -0.001 0.000 0.233 296 A C 1.009 178.634 177.584 0.069 0.000 1.049 296 A CA 0.813 52.976 52.037 0.210 0.000 0.754 296 A CB -0.088 18.990 19.000 0.130 0.000 0.977 296 A HN 0.886 nan 8.150 nan 0.000 0.509 297 M N 0.457 120.078 119.600 0.034 0.000 2.979 297 M HA -0.319 4.161 4.480 -0.001 0.000 0.202 297 M C 0.984 177.239 176.300 -0.074 0.000 0.602 297 M CA 2.082 57.353 55.300 -0.047 0.000 0.774 297 M CB -2.128 30.431 32.600 -0.068 0.000 2.769 297 M HN 1.276 nan 8.290 nan 0.000 0.294 298 H N -0.621 118.405 119.070 -0.074 0.000 2.387 298 H HA 0.189 4.744 4.556 -0.001 0.000 0.299 298 H C 1.762 177.058 175.328 -0.054 0.000 1.099 298 H CA 2.054 58.069 56.048 -0.055 0.000 1.315 298 H CB -0.604 29.141 29.762 -0.029 0.000 1.380 298 H HN 0.523 nan 8.280 nan 0.000 0.513 299 A N 1.100 123.359 122.820 -0.935 0.000 2.121 299 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 299 A C 2.461 179.890 177.584 -0.259 0.000 1.154 299 A CA 1.182 52.847 52.037 -0.619 0.000 0.679 299 A CB -0.703 17.951 19.000 -0.577 0.000 0.795 299 A HN 0.375 nan 8.150 nan 0.000 0.458 300 V N -0.345 119.452 119.914 -0.194 0.000 2.515 300 V HA -0.197 3.922 4.120 -0.001 0.000 0.250 300 V C 2.195 178.243 176.094 -0.076 0.000 1.058 300 V CA 1.936 64.170 62.300 -0.109 0.000 1.064 300 V CB -0.456 31.314 31.823 -0.088 0.000 0.675 300 V HN 0.607 nan 8.190 nan 0.000 0.461 301 I N 0.621 121.142 120.570 -0.082 0.000 2.810 301 I HA -0.012 4.158 4.170 -0.001 0.000 0.262 301 I C 1.910 178.009 176.117 -0.030 0.000 1.131 301 I CA 1.048 62.315 61.300 -0.055 0.000 1.453 301 I CB -0.209 37.748 38.000 -0.072 0.000 1.161 301 I HN 0.417 nan 8.210 nan 0.000 0.444 302 D N 0.497 120.876 120.400 -0.036 0.000 2.349 302 D HA -0.089 4.550 4.640 -0.001 0.000 0.214 302 D C 1.879 178.156 176.300 -0.038 0.000 1.063 302 D CA 0.143 54.125 54.000 -0.029 0.000 0.847 302 D CB -0.128 40.676 40.800 0.006 0.000 0.933 302 D HN 0.104 nan 8.370 nan 0.000 0.513 303 R N 0.059 120.533 120.500 -0.043 0.000 2.061 303 R HA -0.047 4.293 4.340 -0.001 0.000 0.230 303 R C 0.467 176.780 176.300 0.021 0.000 1.140 303 R CA 0.965 57.050 56.100 -0.025 0.000 0.940 303 R CB -0.067 30.201 30.300 -0.053 0.000 0.839 303 R HN 0.047 nan 8.270 nan 0.000 0.429 304 Q N 1.129 120.952 119.800 0.040 0.000 2.332 304 Q HA -0.033 4.307 4.340 -0.001 0.000 0.263 304 Q C 0.175 176.231 176.000 0.094 0.000 0.979 304 Q CA 0.322 56.164 55.803 0.066 0.000 0.885 304 Q CB 1.423 30.206 28.738 0.075 0.000 1.218 304 Q HN 0.276 nan 8.270 nan 0.000 0.405 305 K N 2.793 123.249 120.400 0.094 0.000 2.211 305 K HA -0.140 4.179 4.320 -0.001 0.000 0.203 305 K C 1.093 177.759 176.600 0.109 0.000 1.050 305 K CA 1.251 57.604 56.287 0.110 0.000 0.945 305 K CB 0.325 32.882 32.500 0.094 0.000 0.732 305 K HN 0.587 nan 8.250 nan 0.000 0.451 306 N N -0.736 118.031 118.700 0.112 0.000 2.415 306 N HA -0.119 4.621 4.740 -0.001 0.000 0.176 306 N C -0.163 175.460 175.510 0.189 0.000 1.042 306 N CA 0.698 53.822 53.050 0.123 0.000 0.902 306 N CB 0.009 38.559 38.487 0.105 0.000 0.986 306 N HN 0.203 nan 8.380 nan 0.000 0.447 307 H N -1.333 117.798 119.070 0.102 0.000 2.947 307 H HA 0.570 5.126 4.556 -0.001 0.000 0.354 307 H C 0.060 175.486 175.328 0.164 0.000 1.085 307 H CA 0.326 56.468 56.048 0.156 0.000 1.253 307 H CB 1.537 31.376 29.762 0.130 0.000 1.757 307 H HN 0.350 nan 8.280 nan 0.000 0.523 308 G N 2.582 111.425 108.800 0.072 0.000 2.236 308 G HA2 0.012 3.971 3.960 -0.001 0.000 0.231 308 G HA3 0.012 3.971 3.960 -0.001 0.000 0.231 308 G C -1.525 173.399 174.900 0.041 0.000 1.334 308 G CA -0.391 44.744 45.100 0.057 0.000 1.137 308 G HN 0.617 nan 8.290 nan 0.000 0.482 309 M N 0.909 120.495 119.600 -0.023 0.000 2.326 309 M HA 0.369 4.849 4.480 -0.001 0.000 0.292 309 M C -0.422 175.893 176.300 0.025 0.000 1.081 309 M CA -0.824 54.459 55.300 -0.030 0.000 0.919 309 M CB 2.332 34.829 32.600 -0.172 0.000 1.634 309 M HN 0.754 nan 8.290 nan 0.000 0.451 310 H N 1.902 120.980 119.070 0.013 0.000 2.690 310 H HA 0.074 4.630 4.556 -0.001 0.000 0.365 310 H C 0.119 175.485 175.328 0.062 0.000 1.142 310 H CA 0.660 56.748 56.048 0.067 0.000 1.417 310 H CB 0.918 30.724 29.762 0.073 0.000 1.446 310 H HN 0.772 nan 8.280 nan 0.000 0.599 311 F N 4.827 124.509 119.950 -0.446 0.000 2.202 311 F HA -0.213 4.314 4.527 -0.001 0.000 0.301 311 F C 2.598 178.312 175.800 -0.143 0.000 1.082 311 F CA 1.748 59.588 58.000 -0.266 0.000 1.313 311 F CB -0.126 38.602 39.000 -0.453 0.000 1.024 311 F HN 0.683 nan 8.300 nan 0.000 0.495 312 R N -0.359 120.136 120.500 -0.007 0.000 2.127 312 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 312 R C 1.800 178.041 176.300 -0.099 0.000 1.134 312 R CA 1.883 57.924 56.100 -0.097 0.000 0.975 312 R CB -1.403 29.030 30.300 0.221 0.000 0.865 312 R HN 0.296 nan 8.270 nan 0.000 0.447 313 V N 1.929 121.836 119.914 -0.011 0.000 2.379 313 V HA -0.162 3.957 4.120 -0.001 0.000 0.245 313 V C 2.456 178.596 176.094 0.077 0.000 1.044 313 V CA 1.523 63.853 62.300 0.051 0.000 1.036 313 V CB -0.360 31.495 31.823 0.053 0.000 0.664 313 V HN 0.287 nan 8.190 nan 0.000 0.453 314 L N 0.116 121.323 121.223 -0.025 0.000 2.141 314 L HA -0.094 4.245 4.340 -0.001 0.000 0.209 314 L C 2.669 179.501 176.870 -0.063 0.000 1.094 314 L CA 1.328 56.234 54.840 0.111 0.000 0.763 314 L CB -0.806 41.319 42.059 0.111 0.000 0.908 314 L HN 0.354 nan 8.230 nan 0.000 0.437 315 A N 0.263 122.758 122.820 -0.541 0.000 1.930 315 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 315 A C 2.356 179.834 177.584 -0.176 0.000 1.175 315 A CA 1.300 53.031 52.037 -0.509 0.000 0.627 315 A CB -0.224 18.332 19.000 -0.740 0.000 0.815 315 A HN 0.287 nan 8.150 nan 0.000 0.443 316 K N -0.238 120.130 120.400 -0.053 0.000 2.097 316 K HA -0.017 4.302 4.320 -0.001 0.000 0.205 316 K C 2.330 178.928 176.600 -0.004 0.000 1.050 316 K CA 0.986 57.338 56.287 0.108 0.000 0.938 316 K CB -0.304 32.309 32.500 0.189 0.000 0.718 316 K HN 0.425 nan 8.250 nan 0.000 0.442 317 A N 2.096 124.879 122.820 -0.061 0.000 1.883 317 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 317 A C 2.070 179.610 177.584 -0.073 0.000 1.186 317 A CA 1.127 53.025 52.037 -0.230 0.000 0.624 317 A CB -0.652 18.180 19.000 -0.279 0.000 0.822 317 A HN 0.247 nan 8.150 nan 0.000 0.444 318 L N -0.326 120.936 121.223 0.064 0.000 2.083 318 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 318 L C 2.465 179.244 176.870 -0.152 0.000 1.083 318 L CA 2.369 57.167 54.840 -0.071 0.000 0.752 318 L CB -0.792 41.032 42.059 -0.392 0.000 0.899 318 L HN 0.551 nan 8.230 nan 0.000 0.433 319 R N -0.557 119.830 120.500 -0.189 0.000 2.148 319 R HA -0.129 4.211 4.340 -0.001 0.000 0.227 319 R C 2.293 178.477 176.300 -0.193 0.000 1.103 319 R CA 1.001 56.944 56.100 -0.261 0.000 0.983 319 R CB 0.035 30.040 30.300 -0.493 0.000 0.874 319 R HN 0.418 nan 8.270 nan 0.000 0.451 320 L N -0.984 120.116 121.223 -0.205 0.000 2.084 320 L HA -0.045 4.294 4.340 -0.001 0.000 0.202 320 L C 2.540 179.322 176.870 -0.147 0.000 1.074 320 L CA 1.084 55.716 54.840 -0.346 0.000 0.757 320 L CB -0.582 40.906 42.059 -0.952 0.000 0.918 320 L HN 0.203 nan 8.230 nan 0.000 0.444 321 S N -0.692 114.953 115.700 -0.092 0.000 2.356 321 S HA 0.015 4.484 4.470 -0.001 0.000 0.223 321 S C 0.843 175.473 174.600 0.051 0.000 1.032 321 S CA 1.161 59.408 58.200 0.078 0.000 1.005 321 S CB -0.257 63.063 63.200 0.200 0.000 0.867 321 S HN 0.605 nan 8.310 nan 0.000 0.449 322 G N -1.682 107.111 108.800 -0.012 0.000 2.801 322 G HA2 0.438 4.398 3.960 -0.001 0.000 0.648 322 G HA3 0.438 4.398 3.960 -0.001 0.000 0.648 322 G C -0.334 174.519 174.900 -0.079 0.000 1.415 322 G CA -0.444 44.634 45.100 -0.037 0.000 0.887 322 G HN 1.123 nan 8.290 nan 0.000 0.627 323 G N 0.371 109.106 108.800 -0.109 0.000 2.596 323 G HA2 0.601 4.560 3.960 -0.001 0.000 0.296 323 G HA3 0.601 4.560 3.960 -0.001 0.000 0.296 323 G C -0.208 174.620 174.900 -0.120 0.000 1.513 323 G CA 0.304 45.322 45.100 -0.137 0.000 0.851 323 G HN 0.398 nan 8.290 nan 0.000 0.548 324 D N -0.462 119.867 120.400 -0.117 0.000 2.277 324 D HA 0.098 4.737 4.640 -0.001 0.000 0.209 324 D C 0.390 176.716 176.300 0.043 0.000 0.970 324 D CA 1.006 54.975 54.000 -0.051 0.000 0.874 324 D CB 0.395 41.163 40.800 -0.054 0.000 0.982 324 D HN 0.564 nan 8.370 nan 0.000 0.504 325 H N -0.817 118.117 119.070 -0.226 0.000 2.731 325 H HA 0.581 5.136 4.556 -0.001 0.000 0.368 325 H C -1.022 174.087 175.328 -0.365 0.000 1.168 325 H CA -1.029 54.846 56.048 -0.288 0.000 1.181 325 H CB 2.947 32.490 29.762 -0.366 0.000 1.743 325 H HN -0.133 nan 8.280 nan 0.000 0.547 326 I N 1.242 121.703 120.570 -0.182 0.000 2.610 326 I HA 0.107 4.276 4.170 -0.001 0.000 0.289 326 I C -0.858 175.176 176.117 -0.138 0.000 1.163 326 I CA -0.222 60.972 61.300 -0.178 0.000 1.044 326 I CB 1.313 39.252 38.000 -0.102 0.000 1.251 326 I HN 0.668 nan 8.210 nan 0.000 0.424 327 H N 5.098 124.017 119.070 -0.252 0.000 2.964 327 H HA 0.253 4.808 4.556 -0.001 0.000 0.328 327 H C 0.287 175.478 175.328 -0.227 0.000 1.030 327 H CA 1.083 56.975 56.048 -0.259 0.000 1.445 327 H CB 0.963 30.487 29.762 -0.397 0.000 1.449 327 H HN 0.668 nan 8.280 nan 0.000 0.581 328 S N 1.959 117.596 115.700 -0.105 0.000 3.031 328 S HA 0.372 4.841 4.470 -0.001 0.000 0.253 328 S C 0.806 175.432 174.600 0.043 0.000 0.996 328 S CA 0.102 58.307 58.200 0.009 0.000 1.098 328 S CB 0.748 64.193 63.200 0.408 0.000 1.042 328 S HN 1.091 nan 8.310 nan 0.000 0.593 329 G N 1.232 109.981 108.800 -0.086 0.000 2.482 329 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.214 329 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.214 329 G C 0.208 175.116 174.900 0.012 0.000 1.271 329 G CA 0.390 45.479 45.100 -0.019 0.000 0.944 329 G HN 1.122 nan 8.290 nan 0.000 0.568 330 T N -2.073 112.517 114.554 0.060 0.000 3.191 330 T HA 0.432 4.781 4.350 -0.001 0.000 0.285 330 T C 1.860 176.618 174.700 0.097 0.000 0.887 330 T CA 1.651 63.782 62.100 0.051 0.000 0.881 330 T CB -0.263 68.563 68.868 -0.071 0.000 1.217 330 T HN 2.182 nan 8.240 nan 0.000 0.591 331 V N 1.158 121.114 119.914 0.071 0.000 0.662 331 V HA -0.377 3.742 4.120 -0.001 0.000 0.092 331 V C 1.648 177.747 176.094 0.008 0.000 1.183 331 V CA 2.371 64.678 62.300 0.011 0.000 3.189 331 V CB -2.018 29.755 31.823 -0.082 0.000 0.403 331 V HN 0.571 nan 8.190 nan 0.000 0.389 339 R N 1.932 122.411 120.500 -0.035 0.000 2.115 339 R HA -0.219 4.121 4.340 -0.001 0.000 0.239 339 R C 0.659 176.891 176.300 -0.114 0.000 1.133 339 R CA 2.622 58.666 56.100 -0.092 0.000 0.935 339 R CB 0.165 30.413 30.300 -0.088 0.000 0.853 339 R HN 0.220 nan 8.270 nan 0.000 0.433 340 D N 0.219 120.574 120.400 -0.075 0.000 2.123 340 D HA -0.164 4.475 4.640 -0.001 0.000 0.196 340 D C 1.871 178.130 176.300 -0.069 0.000 0.992 340 D CA 1.121 55.076 54.000 -0.075 0.000 0.833 340 D CB -0.153 40.618 40.800 -0.049 0.000 0.954 340 D HN 0.225 nan 8.370 nan 0.000 0.455 341 I N 0.914 121.474 120.570 -0.016 0.000 2.179 341 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 341 I C 2.275 178.380 176.117 -0.021 0.000 1.088 341 I CA 1.275 62.608 61.300 0.054 0.000 1.357 341 I CB -1.452 36.655 38.000 0.179 0.000 1.051 341 I HN 0.029 nan 8.210 nan 0.000 0.409 342 T N 1.579 116.035 114.554 -0.163 0.000 2.708 342 T HA -0.129 4.221 4.350 -0.001 0.000 0.266 342 T C 2.135 176.382 174.700 -0.755 0.000 1.037 342 T CA 1.156 62.868 62.100 -0.646 0.000 1.146 342 T CB -0.410 68.246 68.868 -0.354 0.000 0.865 342 T HN 0.240 nan 8.240 nan 0.000 0.435 343 L N 0.683 121.661 121.223 -0.409 0.000 2.131 343 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 343 L C 2.939 179.680 176.870 -0.216 0.000 1.092 343 L CA 1.143 55.794 54.840 -0.315 0.000 0.759 343 L CB -0.977 40.945 42.059 -0.228 0.000 0.903 343 L HN 0.367 nan 8.230 nan 0.000 0.435 344 G N 1.093 109.794 108.800 -0.165 0.000 2.433 344 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.216 344 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.216 344 G C 1.306 176.240 174.900 0.058 0.000 1.186 344 G CA 0.939 46.018 45.100 -0.034 0.000 0.779 344 G HN 0.494 nan 8.290 nan 0.000 0.543 345 F N 0.653 120.669 119.950 0.110 0.000 2.558 345 F HA 0.271 4.797 4.527 -0.001 0.000 0.298 345 F C 2.067 177.938 175.800 0.118 0.000 1.119 345 F CA -0.062 58.018 58.000 0.133 0.000 1.451 345 F CB -0.695 38.422 39.000 0.194 0.000 1.091 345 F HN -0.012 nan 8.300 nan 0.000 0.563 346 V N 1.244 121.134 119.914 -0.040 0.000 2.358 346 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 346 V C 2.078 178.217 176.094 0.075 0.000 1.047 346 V CA 2.262 64.595 62.300 0.056 0.000 1.035 346 V CB -0.639 31.158 31.823 -0.043 0.000 0.658 346 V HN 0.230 nan 8.190 nan 0.000 0.452 347 D N 0.081 120.509 120.400 0.047 0.000 2.144 347 D HA -0.108 4.532 4.640 -0.001 0.000 0.199 347 D C 2.082 178.443 176.300 0.101 0.000 0.984 347 D CA 1.104 55.141 54.000 0.061 0.000 0.834 347 D CB -0.219 40.611 40.800 0.050 0.000 0.955 347 D HN 0.337 nan 8.370 nan 0.000 0.465 348 L N -0.027 121.290 121.223 0.157 0.000 2.201 348 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 348 L C 2.313 179.213 176.870 0.050 0.000 1.105 348 L CA 0.516 55.496 54.840 0.233 0.000 0.775 348 L CB -0.137 42.099 42.059 0.294 0.000 0.913 348 L HN 0.047 nan 8.230 nan 0.000 0.440 349 L N -1.205 120.022 121.223 0.006 0.000 2.249 349 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 349 L C 2.648 179.396 176.870 -0.203 0.000 1.090 349 L CA 0.685 55.442 54.840 -0.138 0.000 0.802 349 L CB -0.129 41.931 42.059 0.002 0.000 0.947 349 L HN 0.160 nan 8.230 nan 0.000 0.453 350 R N -0.811 119.633 120.500 -0.094 0.000 2.123 350 R HA 0.076 4.416 4.340 -0.001 0.000 0.209 350 R C 0.030 176.289 176.300 -0.069 0.000 1.078 350 R CA 0.145 56.199 56.100 -0.075 0.000 1.028 350 R CB 0.120 30.416 30.300 -0.006 0.000 0.939 350 R HN 0.227 nan 8.270 nan 0.000 0.463 351 D N 0.480 120.871 120.400 -0.015 0.000 2.383 351 D HA -0.012 4.628 4.640 -0.001 0.000 0.248 351 D C 0.283 176.662 176.300 0.132 0.000 1.170 351 D CA 0.032 54.071 54.000 0.066 0.000 0.977 351 D CB 0.974 41.846 40.800 0.121 0.000 1.120 351 D HN -0.065 nan 8.370 nan 0.000 0.481 352 D N -1.425 119.105 120.400 0.217 0.000 2.305 352 D HA -0.071 4.569 4.640 -0.001 0.000 0.206 352 D C -0.706 175.887 176.300 0.489 0.000 0.974 352 D CA 0.439 54.639 54.000 0.333 0.000 0.871 352 D CB 0.245 41.183 40.800 0.230 0.000 0.947 352 D HN 0.320 nan 8.370 nan 0.000 0.516 353 Y N -0.524 119.920 120.300 0.240 0.000 2.399 353 Y HA 0.404 4.953 4.550 -0.001 0.000 0.327 353 Y C -1.618 174.374 175.900 0.153 0.000 1.111 353 Y CA -0.743 57.461 58.100 0.174 0.000 1.047 353 Y CB 1.740 40.262 38.460 0.102 0.000 1.259 353 Y HN -0.305 nan 8.280 nan 0.000 0.434 354 T N 5.567 119.875 114.554 -0.410 0.000 2.881 354 T HA 0.259 4.608 4.350 -0.001 0.000 0.291 354 T C -0.893 173.552 174.700 -0.425 0.000 0.990 354 T CA -0.733 61.218 62.100 -0.248 0.000 0.976 354 T CB 1.408 70.270 68.868 -0.010 0.000 0.970 354 T HN 0.636 nan 8.240 nan 0.000 0.438 355 E N 2.082 122.115 120.200 -0.279 0.000 2.366 355 E HA 0.184 4.533 4.350 -0.001 0.000 0.266 355 E C 0.240 176.791 176.600 -0.081 0.000 1.051 355 E CA -0.601 55.697 56.400 -0.169 0.000 0.884 355 E CB 0.778 30.477 29.700 -0.001 0.000 1.006 355 E HN 0.401 nan 8.360 nan 0.000 0.417 356 K N 2.337 122.706 120.400 -0.051 0.000 2.524 356 K HA -0.126 4.193 4.320 -0.001 0.000 0.279 356 K C -0.953 175.610 176.600 -0.062 0.000 0.993 356 K CA 0.710 56.971 56.287 -0.044 0.000 1.030 356 K CB 0.315 32.798 32.500 -0.029 0.000 0.891 356 K HN 0.347 nan 8.250 nan 0.000 0.488 357 D N 3.767 124.110 120.400 -0.095 0.000 2.445 357 D HA 0.143 4.782 4.640 -0.001 0.000 0.236 357 D C 0.384 176.586 176.300 -0.163 0.000 1.315 357 D CA -0.471 53.469 54.000 -0.100 0.000 0.924 357 D CB 0.532 41.294 40.800 -0.063 0.000 1.447 357 D HN 0.487 nan 8.370 nan 0.000 0.532 358 R N 0.733 121.106 120.500 -0.211 0.000 2.117 358 R HA -0.121 4.218 4.340 -0.001 0.000 0.243 358 R C 1.945 178.126 176.300 -0.198 0.000 1.143 358 R CA 1.507 57.427 56.100 -0.300 0.000 0.968 358 R CB -1.109 29.037 30.300 -0.256 0.000 0.863 358 R HN 0.518 nan 8.270 nan 0.000 0.444 359 S N 0.297 115.923 115.700 -0.122 0.000 2.440 359 S HA -0.111 4.358 4.470 -0.001 0.000 0.238 359 S C 1.667 176.222 174.600 -0.074 0.000 1.010 359 S CA 0.993 59.144 58.200 -0.082 0.000 0.972 359 S CB -0.079 63.086 63.200 -0.058 0.000 0.774 359 S HN 0.266 nan 8.310 nan 0.000 0.501 360 R N 0.062 120.511 120.500 -0.086 0.000 2.546 360 R HA 0.344 4.683 4.340 -0.001 0.000 0.320 360 R C 1.193 177.459 176.300 -0.056 0.000 1.021 360 R CA 0.392 56.456 56.100 -0.060 0.000 1.088 360 R CB 0.252 30.522 30.300 -0.050 0.000 1.278 360 R HN 0.521 nan 8.270 nan 0.000 0.557 361 G N 1.363 110.093 108.800 -0.115 0.000 2.168 361 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 361 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 361 G C 0.094 174.958 174.900 -0.059 0.000 0.997 361 G CA 0.049 45.085 45.100 -0.107 0.000 0.708 361 G HN 0.294 nan 8.290 nan 0.000 0.520 362 I N 0.619 121.116 120.570 -0.123 0.000 2.287 362 I HA 0.329 4.499 4.170 -0.001 0.000 0.290 362 I C 1.229 177.256 176.117 -0.150 0.000 1.069 362 I CA -0.955 60.328 61.300 -0.027 0.000 1.237 362 I CB 0.495 38.492 38.000 -0.006 0.000 1.418 362 I HN 0.077 nan 8.210 nan 0.000 0.481 363 Y N 5.066 125.278 120.300 -0.147 0.000 2.457 363 Y HA 0.128 4.677 4.550 -0.001 0.000 0.292 363 Y C 0.285 175.821 175.900 -0.608 0.000 1.125 363 Y CA 0.665 58.539 58.100 -0.377 0.000 1.254 363 Y CB -0.009 38.117 38.460 -0.556 0.000 1.012 363 Y HN 0.301 nan 8.280 nan 0.000 0.555 364 F N -1.863 118.206 119.950 0.199 0.000 2.588 364 F HA 0.383 4.909 4.527 -0.001 0.000 0.310 364 F C 0.177 175.979 175.800 0.004 0.000 1.082 364 F CA -1.731 56.336 58.000 0.112 0.000 0.929 364 F CB 1.066 40.132 39.000 0.110 0.000 1.254 364 F HN -0.505 nan 8.300 nan 0.000 0.455 365 T N 1.705 116.355 114.554 0.160 0.000 2.901 365 T HA 0.309 4.658 4.350 -0.001 0.000 0.301 365 T C -0.553 174.099 174.700 -0.080 0.000 1.012 365 T CA -0.066 62.009 62.100 -0.041 0.000 1.135 365 T CB 0.740 69.583 68.868 -0.042 0.000 0.936 365 T HN 0.440 nan 8.240 nan 0.000 0.539 366 Q N 2.033 121.695 119.800 -0.229 0.000 2.321 366 Q HA 0.526 4.865 4.340 -0.001 0.000 0.270 366 Q C -1.216 174.563 176.000 -0.368 0.000 1.032 366 Q CA -0.373 55.254 55.803 -0.293 0.000 0.784 366 Q CB 1.491 30.088 28.738 -0.235 0.000 1.264 366 Q HN 0.591 nan 8.270 nan 0.000 0.448 367 S N 3.126 118.628 115.700 -0.330 0.000 2.537 367 S HA 0.463 4.932 4.470 -0.001 0.000 0.301 367 S C -0.697 173.687 174.600 -0.359 0.000 1.092 367 S CA -0.503 57.638 58.200 -0.099 0.000 1.048 367 S CB 0.591 63.849 63.200 0.097 0.000 1.053 367 S HN 0.827 nan 8.310 nan 0.000 0.501 368 W N 0.878 122.230 121.300 0.086 0.000 2.870 368 W HA 0.217 4.876 4.660 -0.001 0.000 0.358 368 W C 0.428 176.974 176.519 0.045 0.000 1.043 368 W CA -0.441 56.931 57.345 0.045 0.000 1.692 368 W CB -0.031 29.448 29.460 0.032 0.000 1.100 368 W HN 0.602 nan 8.180 nan 0.000 0.557 369 V N 0.147 120.187 119.914 0.209 0.000 5.637 369 V HA -0.368 3.751 4.120 -0.001 0.000 0.246 369 V C 0.637 176.817 176.094 0.142 0.000 0.678 369 V CA 0.633 63.018 62.300 0.141 0.000 0.578 369 V CB -2.485 29.391 31.823 0.088 0.000 0.235 369 V HN 0.510 nan 8.190 nan 0.000 0.609 370 S N -1.500 114.294 115.700 0.156 0.000 3.261 370 S HA -0.211 4.259 4.470 -0.001 0.000 0.287 370 S C 0.658 175.319 174.600 0.101 0.000 1.281 370 S CA 1.391 59.659 58.200 0.114 0.000 1.053 370 S CB -1.840 61.405 63.200 0.076 0.000 1.251 370 S HN 1.563 nan 8.310 nan 0.000 0.659 371 T N 3.779 118.421 114.554 0.146 0.000 2.888 371 T HA 0.341 4.690 4.350 -0.001 0.000 0.301 371 T C -1.911 172.790 174.700 0.001 0.000 1.001 371 T CA -0.552 61.603 62.100 0.092 0.000 1.147 371 T CB 0.436 69.406 68.868 0.171 0.000 0.931 371 T HN 0.058 nan 8.240 nan 0.000 0.541 372 P HA 0.201 nan 4.420 nan 0.000 0.267 372 P C 0.429 177.648 177.300 -0.136 0.000 1.200 372 P CA -0.147 62.920 63.100 -0.054 0.000 0.772 372 P CB 0.389 32.070 31.700 -0.033 0.000 0.855 373 G N 1.046 109.773 108.800 -0.122 0.000 2.599 373 G HA2 0.450 4.409 3.960 -0.001 0.000 0.264 373 G HA3 0.450 4.409 3.960 -0.001 0.000 0.264 373 G C -0.865 173.954 174.900 -0.134 0.000 1.200 373 G CA -0.409 44.586 45.100 -0.176 0.000 0.896 373 G HN 0.366 nan 8.290 nan 0.000 0.536 374 V N 0.900 120.725 119.914 -0.149 0.000 2.513 374 V HA 0.284 4.403 4.120 -0.001 0.000 0.299 374 V C -0.255 175.801 176.094 -0.064 0.000 1.035 374 V CA -0.926 61.312 62.300 -0.103 0.000 0.889 374 V CB 1.620 33.358 31.823 -0.141 0.000 0.988 374 V HN 0.524 nan 8.190 nan 0.000 0.440 375 L N 8.273 129.471 121.223 -0.042 0.000 2.369 375 L HA 0.407 4.747 4.340 -0.001 0.000 0.279 375 L C -1.972 174.822 176.870 -0.127 0.000 1.108 375 L CA -1.679 53.112 54.840 -0.082 0.000 0.852 375 L CB 0.746 42.734 42.059 -0.117 0.000 1.169 375 L HN 0.453 nan 8.230 nan 0.000 0.452 376 P HA 0.106 nan 4.420 nan 0.000 0.275 376 P C -1.021 176.102 177.300 -0.296 0.000 1.227 376 P CA -0.220 62.817 63.100 -0.106 0.000 0.781 376 P CB 1.260 32.981 31.700 0.035 0.000 0.906 377 V N 2.937 122.646 119.914 -0.342 0.000 2.357 377 V HA 0.503 4.623 4.120 -0.001 0.000 0.284 377 V C 0.560 176.342 176.094 -0.520 0.000 1.018 377 V CA -0.774 61.236 62.300 -0.482 0.000 0.841 377 V CB 1.082 32.551 31.823 -0.589 0.000 0.991 377 V HN 0.701 nan 8.190 nan 0.000 0.437 378 A N 3.937 126.395 122.820 -0.605 0.000 2.309 378 A HA 0.876 5.196 4.320 -0.001 0.000 0.298 378 A C 0.048 177.386 177.584 -0.409 0.000 1.165 378 A CA -0.207 51.511 52.037 -0.531 0.000 0.821 378 A CB 1.360 19.918 19.000 -0.735 0.000 1.102 378 A HN 0.810 nan 8.150 nan 0.000 0.500 379 S N 0.227 115.764 115.700 -0.271 0.000 2.625 379 S HA 0.760 5.230 4.470 -0.001 0.000 0.271 379 S C -0.455 174.052 174.600 -0.154 0.000 1.161 379 S CA 0.472 58.542 58.200 -0.217 0.000 0.820 379 S CB 1.461 64.628 63.200 -0.054 0.000 1.137 379 S HN 2.659 nan 8.310 nan 0.000 0.470 380 G N 0.606 109.326 108.800 -0.133 0.000 3.055 380 G HA2 0.419 4.378 3.960 -0.001 0.000 0.654 380 G HA3 0.419 4.378 3.960 -0.001 0.000 0.654 380 G C 0.984 175.810 174.900 -0.123 0.000 1.134 380 G CA 0.414 45.461 45.100 -0.089 0.000 1.049 380 G HN 2.133 nan 8.290 nan 0.000 0.458 381 G N 0.441 109.194 108.800 -0.078 0.000 2.225 381 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.267 381 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.267 381 G C 0.698 175.514 174.900 -0.141 0.000 1.024 381 G CA 1.050 46.120 45.100 -0.050 0.000 0.784 381 G HN 2.303 nan 8.290 nan 0.000 0.507 382 I N -1.889 118.541 120.570 -0.234 0.000 2.566 382 I HA 0.896 5.065 4.170 -0.001 0.000 0.303 382 I C 0.387 176.556 176.117 0.087 0.000 0.983 382 I CA -1.134 59.968 61.300 -0.331 0.000 1.235 382 I CB 1.293 39.005 38.000 -0.481 0.000 1.386 382 I HN 0.339 nan 8.210 nan 0.000 0.494 383 H N 1.538 120.832 119.070 0.374 0.000 2.959 383 H HA 0.445 5.000 4.556 -0.001 0.000 0.296 383 H C 0.714 176.094 175.328 0.087 0.000 1.421 383 H CA -0.406 55.641 56.048 -0.002 0.000 1.206 383 H CB 0.473 29.813 29.762 -0.703 0.000 1.891 383 H HN 0.322 nan 8.280 nan 0.000 0.573 384 V N -2.881 117.048 119.914 0.025 0.000 2.370 384 V HA -0.271 3.849 4.120 -0.001 0.000 0.252 384 V C 1.294 177.348 176.094 -0.066 0.000 1.068 384 V CA 1.931 64.154 62.300 -0.128 0.000 1.061 384 V CB -1.268 30.373 31.823 -0.304 0.000 0.656 384 V HN 0.780 nan 8.190 nan 0.000 0.455 385 W N -0.216 121.185 121.300 0.169 0.000 2.611 385 W HA 0.079 4.738 4.660 -0.001 0.000 0.251 385 W C 2.485 178.906 176.519 -0.162 0.000 1.265 385 W CA 0.943 58.283 57.345 -0.007 0.000 1.295 385 W CB -0.447 29.034 29.460 0.034 0.000 1.129 385 W HN 0.388 nan 8.180 nan 0.000 0.630 386 H N -1.086 118.055 119.070 0.120 0.000 2.553 386 H HA 0.071 4.626 4.556 -0.001 0.000 0.265 386 H C 1.857 177.243 175.328 0.098 0.000 0.964 386 H CA 0.618 56.705 56.048 0.064 0.000 1.156 386 H CB -0.077 29.667 29.762 -0.031 0.000 1.411 386 H HN 0.145 nan 8.280 nan 0.000 0.558 387 M N 1.719 121.443 119.600 0.207 0.000 2.082 387 M HA -0.087 4.392 4.480 -0.001 0.000 0.258 387 M C -0.935 175.441 176.300 0.126 0.000 1.069 387 M CA 1.703 57.097 55.300 0.156 0.000 1.102 387 M CB -0.856 31.782 32.600 0.063 0.000 1.336 387 M HN 0.086 nan 8.290 nan 0.000 0.404 388 P HA -0.010 nan 4.420 nan 0.000 0.219 388 P C 0.972 178.331 177.300 0.099 0.000 1.150 388 P CA 1.870 65.027 63.100 0.095 0.000 0.814 388 P CB -0.247 31.510 31.700 0.095 0.000 0.787 389 A N -0.509 122.382 122.820 0.118 0.000 1.872 389 A HA -0.108 4.212 4.320 -0.001 0.000 0.214 389 A C 2.163 179.817 177.584 0.117 0.000 1.187 389 A CA 1.223 53.323 52.037 0.104 0.000 0.614 389 A CB -1.591 17.482 19.000 0.121 0.000 0.826 389 A HN 0.082 nan 8.150 nan 0.000 0.442 390 L N -0.535 120.790 121.223 0.170 0.000 2.046 390 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 390 L C 2.785 179.804 176.870 0.248 0.000 1.077 390 L CA 1.791 56.782 54.840 0.252 0.000 0.747 390 L CB -1.007 41.172 42.059 0.200 0.000 0.896 390 L HN 0.340 nan 8.230 nan 0.000 0.432 391 T N -1.038 113.611 114.554 0.159 0.000 2.708 391 T HA -0.224 4.126 4.350 -0.001 0.000 0.266 391 T C 1.812 176.573 174.700 0.102 0.000 1.037 391 T CA 1.504 63.679 62.100 0.126 0.000 1.146 391 T CB -0.180 68.743 68.868 0.092 0.000 0.865 391 T HN 0.378 nan 8.240 nan 0.000 0.435 392 E N 0.954 121.200 120.200 0.076 0.000 2.047 392 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 392 E C 2.228 178.827 176.600 -0.002 0.000 0.987 392 E CA 1.027 57.449 56.400 0.037 0.000 0.799 392 E CB -0.213 29.505 29.700 0.030 0.000 0.752 392 E HN 0.510 nan 8.360 nan 0.000 0.449 393 I N -0.365 120.185 120.570 -0.034 0.000 2.286 393 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 393 I C 1.961 177.916 176.117 -0.270 0.000 1.104 393 I CA 0.960 62.142 61.300 -0.197 0.000 1.397 393 I CB -0.224 37.583 38.000 -0.322 0.000 1.072 393 I HN 0.039 nan 8.210 nan 0.000 0.417 394 F N 0.551 120.484 119.950 -0.029 0.000 2.619 394 F HA 0.323 4.850 4.527 -0.001 0.000 0.293 394 F C 1.607 177.394 175.800 -0.022 0.000 1.119 394 F CA 0.626 58.603 58.000 -0.037 0.000 1.445 394 F CB -0.428 38.543 39.000 -0.048 0.000 1.119 394 F HN 0.145 nan 8.300 nan 0.000 0.573 395 G N 0.664 109.559 108.800 0.159 0.000 2.693 395 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.226 395 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.226 395 G C 0.198 175.156 174.900 0.097 0.000 1.354 395 G CA -0.010 45.150 45.100 0.100 0.000 0.873 395 G HN 0.122 nan 8.290 nan 0.000 0.562 396 D N 0.506 120.948 120.400 0.070 0.000 2.144 396 D HA 0.011 4.650 4.640 -0.001 0.000 0.200 396 D C 0.988 177.312 176.300 0.040 0.000 0.978 396 D CA 1.453 55.486 54.000 0.055 0.000 0.833 396 D CB -0.161 40.673 40.800 0.056 0.000 0.961 396 D HN 0.414 nan 8.370 nan 0.000 0.470 397 D N 0.878 121.304 120.400 0.044 0.000 2.551 397 D HA 0.159 4.799 4.640 -0.001 0.000 0.223 397 D C -0.001 176.297 176.300 -0.004 0.000 1.144 397 D CA 0.123 54.135 54.000 0.020 0.000 1.025 397 D CB -0.080 40.737 40.800 0.028 0.000 1.085 397 D HN 0.028 nan 8.370 nan 0.000 0.506 398 S N -1.244 114.424 115.700 -0.054 0.000 2.587 398 S HA 0.591 5.061 4.470 -0.001 0.000 0.269 398 S C -0.944 173.541 174.600 -0.191 0.000 1.154 398 S CA -0.942 57.161 58.200 -0.162 0.000 0.824 398 S CB 1.776 64.845 63.200 -0.219 0.000 1.118 398 S HN -0.064 nan 8.310 nan 0.000 0.462 399 V N 1.766 121.507 119.914 -0.289 0.000 2.487 399 V HA 0.486 4.605 4.120 -0.001 0.000 0.298 399 V C -0.824 175.102 176.094 -0.280 0.000 1.028 399 V CA -0.632 61.535 62.300 -0.222 0.000 0.860 399 V CB 1.244 32.894 31.823 -0.288 0.000 0.991 399 V HN 0.812 nan 8.190 nan 0.000 0.427 400 L N 4.384 125.492 121.223 -0.191 0.000 2.265 400 L HA 0.581 4.920 4.340 -0.001 0.000 0.289 400 L C -0.302 176.380 176.870 -0.313 0.000 1.033 400 L CA -0.502 54.151 54.840 -0.311 0.000 0.814 400 L CB 1.410 43.373 42.059 -0.160 0.000 1.203 400 L HN 0.535 nan 8.230 nan 0.000 0.423 401 Q N 2.893 122.421 119.800 -0.453 0.000 2.314 401 Q HA 0.496 4.836 4.340 -0.001 0.000 0.259 401 Q C -1.521 174.173 176.000 -0.511 0.000 0.951 401 Q CA -0.012 55.614 55.803 -0.295 0.000 0.909 401 Q CB 1.086 29.726 28.738 -0.163 0.000 1.236 401 Q HN 0.332 nan 8.270 nan 0.000 0.444 402 F N 2.441 122.356 119.950 -0.059 0.000 2.434 402 F HA 0.492 5.018 4.527 -0.001 0.000 0.355 402 F C 0.987 176.757 175.800 -0.050 0.000 1.115 402 F CA -0.571 57.384 58.000 -0.074 0.000 1.010 402 F CB 1.696 40.639 39.000 -0.094 0.000 1.234 402 F HN 0.710 nan 8.300 nan 0.000 0.439 403 G N 1.730 110.583 108.800 0.088 0.000 2.670 403 G HA2 0.080 4.039 3.960 -0.001 0.000 0.219 403 G HA3 0.080 4.039 3.960 -0.001 0.000 0.219 403 G C 1.734 176.693 174.900 0.098 0.000 1.342 403 G CA 0.517 45.664 45.100 0.078 0.000 0.902 403 G HN 0.762 nan 8.290 nan 0.000 0.553 404 G N 0.528 109.387 108.800 0.097 0.000 2.470 404 G HA2 0.120 4.080 3.960 -0.001 0.000 0.220 404 G HA3 0.120 4.080 3.960 -0.001 0.000 0.220 404 G C 1.614 176.586 174.900 0.119 0.000 1.121 404 G CA 1.280 46.462 45.100 0.136 0.000 0.766 404 G HN 0.692 nan 8.290 nan 0.000 0.553 405 G N -0.583 108.227 108.800 0.017 0.000 2.625 405 G HA2 0.103 4.063 3.960 -0.001 0.000 0.214 405 G HA3 0.103 4.063 3.960 -0.001 0.000 0.214 405 G C 1.407 176.241 174.900 -0.109 0.000 1.132 405 G CA 1.594 46.567 45.100 -0.212 0.000 0.782 405 G HN 0.410 nan 8.290 nan 0.000 0.538 406 T N -0.055 114.541 114.554 0.070 0.000 3.174 406 T HA 0.104 4.453 4.350 -0.001 0.000 0.252 406 T C 2.034 176.821 174.700 0.145 0.000 0.984 406 T CA -0.242 61.901 62.100 0.072 0.000 1.113 406 T CB -0.061 68.823 68.868 0.027 0.000 1.088 406 T HN 0.053 nan 8.240 nan 0.000 0.442 407 L N 1.642 122.943 121.223 0.129 0.000 2.549 407 L HA 0.182 4.522 4.340 -0.001 0.000 0.229 407 L C 2.248 179.229 176.870 0.186 0.000 1.158 407 L CA 1.008 55.923 54.840 0.126 0.000 0.842 407 L CB -0.219 41.892 42.059 0.086 0.000 0.952 407 L HN 0.380 nan 8.230 nan 0.000 0.452 408 G N -3.005 105.971 108.800 0.294 0.000 3.126 408 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.224 408 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.224 408 G C 0.519 175.616 174.900 0.330 0.000 1.142 408 G CA -0.318 44.991 45.100 0.347 0.000 0.759 408 G HN 0.277 nan 8.290 nan 0.000 0.550 409 H N 1.963 121.187 119.070 0.256 0.000 2.815 409 H HA 0.076 4.632 4.556 -0.001 0.000 0.350 409 H C -1.007 174.314 175.328 -0.012 0.000 1.080 409 H CA -0.949 55.145 56.048 0.076 0.000 1.433 409 H CB 2.073 31.873 29.762 0.064 0.000 1.432 409 H HN 0.016 nan 8.280 nan 0.000 0.592 410 P HA -0.147 nan 4.420 nan 0.000 0.218 410 P C 0.797 178.310 177.300 0.354 0.000 1.149 410 P CA 1.145 64.233 63.100 -0.020 0.000 0.817 410 P CB 0.042 31.640 31.700 -0.171 0.000 0.785 411 W N 0.528 121.985 121.300 0.261 0.000 3.290 411 W HA 0.472 5.131 4.660 -0.001 0.000 0.287 411 W C 1.189 177.784 176.519 0.127 0.000 1.288 411 W CA 0.586 58.045 57.345 0.189 0.000 1.725 411 W CB -0.869 28.712 29.460 0.202 0.000 1.103 411 W HN 0.090 nan 8.180 nan 0.000 0.670 412 G N 0.433 109.436 108.800 0.339 0.000 2.462 412 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.685 412 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.685 412 G C 0.589 175.532 174.900 0.072 0.000 1.295 412 G CA -0.279 44.921 45.100 0.166 0.000 0.941 412 G HN -0.060 nan 8.290 nan 0.000 0.554 413 N N -0.010 118.704 118.700 0.024 0.000 2.058 413 N HA -0.038 4.701 4.740 -0.001 0.000 0.191 413 N C 2.799 178.249 175.510 -0.101 0.000 1.037 413 N CA 2.730 55.760 53.050 -0.033 0.000 0.848 413 N CB -0.749 37.714 38.487 -0.040 0.000 1.021 413 N HN 1.132 nan 8.380 nan 0.000 0.422 414 A N 1.421 124.179 122.820 -0.104 0.000 1.865 414 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 414 A C -0.149 177.341 177.584 -0.157 0.000 1.191 414 A CA 1.578 53.536 52.037 -0.132 0.000 0.623 414 A CB -1.591 17.338 19.000 -0.118 0.000 0.826 414 A HN 0.243 nan 8.150 nan 0.000 0.444 415 P HA -0.045 nan 4.420 nan 0.000 0.218 415 P C 1.683 178.554 177.300 -0.716 0.000 1.149 415 P CA 1.559 64.465 63.100 -0.323 0.000 0.817 415 P CB -0.283 31.326 31.700 -0.151 0.000 0.785 416 G N 0.142 108.534 108.800 -0.680 0.000 2.422 416 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.218 416 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.218 416 G C 1.609 176.344 174.900 -0.275 0.000 1.146 416 G CA 0.891 45.715 45.100 -0.460 0.000 0.769 416 G HN 0.293 nan 8.290 nan 0.000 0.547 417 A N 0.162 122.849 122.820 -0.223 0.000 1.898 417 A HA 0.113 4.432 4.320 -0.001 0.000 0.216 417 A C 2.595 180.068 177.584 -0.185 0.000 1.181 417 A CA 1.729 53.659 52.037 -0.179 0.000 0.620 417 A CB -0.625 18.290 19.000 -0.142 0.000 0.819 417 A HN 0.240 nan 8.150 nan 0.000 0.442 418 V N 0.019 119.823 119.914 -0.185 0.000 2.343 418 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 418 V C 3.054 179.044 176.094 -0.172 0.000 1.051 418 V CA 1.930 64.143 62.300 -0.144 0.000 1.036 418 V CB -1.277 30.480 31.823 -0.109 0.000 0.654 418 V HN 0.613 nan 8.190 nan 0.000 0.451 419 A N 0.372 123.053 122.820 -0.233 0.000 1.908 419 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 419 A C 2.047 179.483 177.584 -0.246 0.000 1.181 419 A CA 2.438 54.340 52.037 -0.226 0.000 0.627 419 A CB -0.842 18.059 19.000 -0.164 0.000 0.818 419 A HN 0.696 nan 8.150 nan 0.000 0.445 420 N N -1.255 117.270 118.700 -0.292 0.000 2.142 420 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 420 N C 1.984 177.348 175.510 -0.243 0.000 1.023 420 N CA 1.277 54.093 53.050 -0.390 0.000 0.852 420 N CB -0.134 37.998 38.487 -0.591 0.000 0.998 420 N HN 0.416 nan 8.380 nan 0.000 0.424 421 R N 1.161 121.560 120.500 -0.169 0.000 2.081 421 R HA -0.006 4.333 4.340 -0.001 0.000 0.235 421 R C 1.735 178.002 176.300 -0.055 0.000 1.131 421 R CA 1.046 57.091 56.100 -0.092 0.000 0.960 421 R CB -0.718 29.538 30.300 -0.073 0.000 0.856 421 R HN 0.027 nan 8.270 nan 0.000 0.436 422 V N 0.688 120.562 119.914 -0.067 0.000 2.307 422 V HA -0.165 3.955 4.120 -0.001 0.000 0.245 422 V C 2.322 178.387 176.094 -0.048 0.000 1.045 422 V CA 1.883 64.175 62.300 -0.014 0.000 1.024 422 V CB -0.848 30.932 31.823 -0.072 0.000 0.651 422 V HN 0.543 nan 8.190 nan 0.000 0.449 423 A N -0.276 122.463 122.820 -0.136 0.000 1.908 423 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 423 A C 2.163 179.709 177.584 -0.063 0.000 1.181 423 A CA 2.190 54.142 52.037 -0.142 0.000 0.627 423 A CB -0.594 18.276 19.000 -0.218 0.000 0.818 423 A HN 0.459 nan 8.150 nan 0.000 0.445 424 L N 0.102 121.294 121.223 -0.050 0.000 2.017 424 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 424 L C 2.229 179.113 176.870 0.023 0.000 1.073 424 L CA 2.447 57.287 54.840 0.000 0.000 0.745 424 L CB -0.633 41.431 42.059 0.009 0.000 0.894 424 L HN 0.513 nan 8.230 nan 0.000 0.432 425 E N -0.477 119.740 120.200 0.028 0.000 2.153 425 E HA -0.200 4.149 4.350 -0.001 0.000 0.194 425 E C 2.123 178.766 176.600 0.072 0.000 0.988 425 E CA 0.989 57.420 56.400 0.051 0.000 0.811 425 E CB -0.265 29.471 29.700 0.060 0.000 0.746 425 E HN 0.669 nan 8.360 nan 0.000 0.466 426 A N 0.815 123.687 122.820 0.086 0.000 1.898 426 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 426 A C 2.418 180.044 177.584 0.069 0.000 1.181 426 A CA 1.068 53.169 52.037 0.108 0.000 0.620 426 A CB -0.745 18.318 19.000 0.105 0.000 0.819 426 A HN 0.334 nan 8.150 nan 0.000 0.442 427 C N -1.415 117.914 119.300 0.047 0.000 2.446 427 C HA -0.032 4.428 4.460 -0.001 0.000 0.277 427 C C 2.745 177.764 174.990 0.049 0.000 1.275 427 C CA 0.974 60.020 59.018 0.047 0.000 1.727 427 C CB -1.154 26.613 27.740 0.045 0.000 2.010 427 C HN 0.452 nan 8.230 nan 0.000 0.486 428 V N 0.550 120.493 119.914 0.048 0.000 2.307 428 V HA -0.271 3.849 4.120 -0.001 0.000 0.245 428 V C 2.527 178.646 176.094 0.042 0.000 1.045 428 V CA 2.185 64.512 62.300 0.046 0.000 1.024 428 V CB -0.865 30.984 31.823 0.044 0.000 0.651 428 V HN 0.624 nan 8.190 nan 0.000 0.449 429 Q N -0.028 119.799 119.800 0.045 0.000 2.061 429 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 429 Q C 2.267 178.290 176.000 0.038 0.000 0.984 429 Q CA 2.264 58.091 55.803 0.039 0.000 0.846 429 Q CB -0.319 28.444 28.738 0.042 0.000 0.902 429 Q HN 0.617 nan 8.270 nan 0.000 0.421 430 A N 1.380 124.227 122.820 0.046 0.000 1.883 430 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 430 A C 2.157 179.764 177.584 0.038 0.000 1.186 430 A CA 1.695 53.758 52.037 0.044 0.000 0.624 430 A CB -0.788 18.243 19.000 0.051 0.000 0.822 430 A HN 0.477 nan 8.150 nan 0.000 0.444 431 R N 0.024 120.547 120.500 0.039 0.000 2.073 431 R HA -0.151 4.189 4.340 -0.001 0.000 0.234 431 R C 1.894 178.212 176.300 0.030 0.000 1.134 431 R CA 1.888 58.010 56.100 0.035 0.000 0.952 431 R CB -0.533 29.790 30.300 0.039 0.000 0.850 431 R HN 0.739 nan 8.270 nan 0.000 0.433 432 N N 0.082 118.800 118.700 0.030 0.000 2.223 432 N HA -0.147 4.593 4.740 -0.001 0.000 0.185 432 N C 1.109 176.632 175.510 0.021 0.000 1.016 432 N CA 1.044 54.109 53.050 0.025 0.000 0.863 432 N CB 0.012 38.513 38.487 0.024 0.000 0.983 432 N HN 0.420 nan 8.380 nan 0.000 0.429 433 E N -0.198 120.015 120.200 0.022 0.000 2.482 433 E HA 0.004 4.354 4.350 -0.001 0.000 0.196 433 E C 0.911 177.522 176.600 0.019 0.000 1.047 433 E CA 0.190 56.601 56.400 0.019 0.000 0.869 433 E CB 0.219 29.932 29.700 0.021 0.000 0.836 433 E HN 0.476 nan 8.360 nan 0.000 0.520 434 G N 1.688 110.501 108.800 0.021 0.000 2.159 434 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.227 434 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.227 434 G C 0.157 175.071 174.900 0.022 0.000 0.986 434 G CA -0.412 44.700 45.100 0.020 0.000 0.651 434 G HN 0.054 nan 8.290 nan 0.000 0.523 435 R N 0.357 120.873 120.500 0.027 0.000 2.582 435 R HA 0.384 4.723 4.340 -0.001 0.000 0.271 435 R C -0.703 175.615 176.300 0.030 0.000 1.078 435 R CA -0.409 55.709 56.100 0.029 0.000 1.127 435 R CB 0.614 30.935 30.300 0.035 0.000 1.038 435 R HN 0.224 nan 8.270 nan 0.000 0.500 436 D N 2.104 122.521 120.400 0.029 0.000 2.380 436 D HA 0.088 4.727 4.640 -0.001 0.000 0.230 436 D C 1.112 177.432 176.300 0.034 0.000 1.154 436 D CA -0.155 53.861 54.000 0.028 0.000 0.859 436 D CB 0.703 41.518 40.800 0.024 0.000 1.045 436 D HN 0.388 nan 8.370 nan 0.000 0.495 437 L N 3.122 124.367 121.223 0.037 0.000 2.131 437 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 437 L C 2.309 179.207 176.870 0.046 0.000 1.092 437 L CA 1.055 55.923 54.840 0.046 0.000 0.759 437 L CB -0.415 41.673 42.059 0.048 0.000 0.903 437 L HN 0.488 nan 8.230 nan 0.000 0.435 438 A N 0.478 123.319 122.820 0.035 0.000 1.877 438 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 438 A C 2.414 180.018 177.584 0.032 0.000 1.186 438 A CA 1.564 53.619 52.037 0.030 0.000 0.620 438 A CB -0.351 18.660 19.000 0.018 0.000 0.822 438 A HN 0.351 nan 8.150 nan 0.000 0.443 439 R N -0.706 119.812 120.500 0.030 0.000 2.140 439 R HA 0.050 4.389 4.340 -0.001 0.000 0.213 439 R C 1.201 177.524 176.300 0.038 0.000 1.059 439 R CA 1.136 57.254 56.100 0.029 0.000 1.000 439 R CB -0.018 30.296 30.300 0.023 0.000 0.910 439 R HN 0.633 nan 8.270 nan 0.000 0.455 440 E N 0.015 120.242 120.200 0.045 0.000 2.481 440 E HA 0.104 4.454 4.350 -0.001 0.000 0.198 440 E C 1.587 178.231 176.600 0.073 0.000 1.027 440 E CA 0.100 56.532 56.400 0.055 0.000 0.900 440 E CB 0.637 30.366 29.700 0.049 0.000 0.993 440 E HN 0.331 nan 8.360 nan 0.000 0.482 441 G N 2.816 111.664 108.800 0.080 0.000 2.599 441 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.219 441 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.219 441 G C 1.504 176.495 174.900 0.153 0.000 1.193 441 G CA 1.156 46.319 45.100 0.104 0.000 0.778 441 G HN 0.169 nan 8.290 nan 0.000 0.589 442 N N 0.207 119.024 118.700 0.195 0.000 2.149 442 N HA -0.082 4.657 4.740 -0.001 0.000 0.188 442 N C 2.399 178.066 175.510 0.263 0.000 1.019 442 N CA 1.669 54.917 53.050 0.332 0.000 0.857 442 N CB -0.723 37.888 38.487 0.205 0.000 0.997 442 N HN 0.327 nan 8.380 nan 0.000 0.426 443 T N 1.288 115.931 114.554 0.149 0.000 2.777 443 T HA 0.048 4.397 4.350 -0.001 0.000 0.266 443 T C 2.103 176.855 174.700 0.087 0.000 1.040 443 T CA 0.583 62.748 62.100 0.108 0.000 1.141 443 T CB -0.125 68.789 68.868 0.077 0.000 0.868 443 T HN 0.177 nan 8.240 nan 0.000 0.444 444 I N 0.839 121.456 120.570 0.079 0.000 2.226 444 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 444 I C 2.136 178.263 176.117 0.016 0.000 1.100 444 I CA 0.868 62.202 61.300 0.057 0.000 1.374 444 I CB -0.384 37.650 38.000 0.056 0.000 1.057 444 I HN 0.172 nan 8.210 nan 0.000 0.413 445 I N 0.665 121.229 120.570 -0.010 0.000 2.163 445 I HA -0.231 3.938 4.170 -0.001 0.000 0.240 445 I C 2.653 178.679 176.117 -0.151 0.000 1.081 445 I CA 1.560 62.762 61.300 -0.163 0.000 1.353 445 I CB -1.314 36.459 38.000 -0.377 0.000 1.054 445 I HN 0.211 nan 8.210 nan 0.000 0.407 446 R N 0.624 121.125 120.500 0.001 0.000 2.103 446 R HA -0.207 4.133 4.340 -0.001 0.000 0.242 446 R C 2.178 178.468 176.300 -0.017 0.000 1.142 446 R CA 1.608 57.729 56.100 0.035 0.000 0.960 446 R CB -0.242 30.135 30.300 0.128 0.000 0.858 446 R HN 0.477 nan 8.270 nan 0.000 0.439 447 E N -0.133 120.074 120.200 0.013 0.000 2.118 447 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 447 E C 1.889 178.482 176.600 -0.011 0.000 0.992 447 E CA 1.245 57.670 56.400 0.041 0.000 0.804 447 E CB -0.078 29.677 29.700 0.091 0.000 0.741 447 E HN 0.396 nan 8.360 nan 0.000 0.458 448 A N 1.006 123.745 122.820 -0.135 0.000 2.066 448 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 448 A C 2.342 179.429 177.584 -0.829 0.000 1.157 448 A CA 1.554 53.285 52.037 -0.510 0.000 0.670 448 A CB -0.747 18.016 19.000 -0.395 0.000 0.804 448 A HN 0.377 nan 8.150 nan 0.000 0.453 449 T N -1.753 112.534 114.554 -0.446 0.000 2.962 449 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 449 T C 1.533 176.066 174.700 -0.278 0.000 1.088 449 T CA 1.232 63.110 62.100 -0.370 0.000 1.127 449 T CB -0.258 68.481 68.868 -0.216 0.000 0.883 449 T HN 0.433 nan 8.240 nan 0.000 0.493 450 K N 0.747 121.027 120.400 -0.201 0.000 2.365 450 K HA 0.001 4.320 4.320 -0.001 0.000 0.199 450 K C 1.789 178.414 176.600 0.041 0.000 1.045 450 K CA 1.028 57.294 56.287 -0.035 0.000 0.962 450 K CB -0.147 32.391 32.500 0.064 0.000 0.759 450 K HN 0.852 nan 8.250 nan 0.000 0.469 451 W N -0.416 120.884 121.300 0.001 0.000 2.534 451 W HA 0.338 4.998 4.660 -0.000 0.000 0.339 451 W C -0.164 176.358 176.519 0.005 0.000 0.961 451 W CA -0.464 56.884 57.345 0.005 0.000 1.545 451 W CB 0.102 29.564 29.460 0.002 0.000 1.104 451 W HN -0.191 nan 8.180 nan 0.000 0.538 452 S N 2.819 118.195 115.700 -0.540 0.000 2.601 452 S HA 0.405 4.875 4.470 -0.001 0.000 0.312 452 S C -1.678 172.782 174.600 -0.234 0.000 1.107 452 S CA -1.239 56.701 58.200 -0.432 0.000 1.129 452 S CB 1.448 64.123 63.200 -0.875 0.000 0.982 452 S HN -0.277 nan 8.310 nan 0.000 0.469 453 P HA -0.035 nan 4.420 nan 0.000 0.218 453 P C 0.828 178.017 177.300 -0.186 0.000 1.149 453 P CA 0.896 64.017 63.100 0.037 0.000 0.817 453 P CB 0.256 32.130 31.700 0.288 0.000 0.785 454 E N -0.714 119.372 120.200 -0.190 0.000 2.072 454 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 454 E C 1.821 178.245 176.600 -0.293 0.000 0.985 454 E CA 0.770 56.962 56.400 -0.348 0.000 0.801 454 E CB -1.203 28.387 29.700 -0.183 0.000 0.750 454 E HN 0.117 nan 8.360 nan 0.000 0.452 455 L N 0.477 121.524 121.223 -0.293 0.000 2.027 455 L HA -0.001 4.338 4.340 -0.001 0.000 0.206 455 L C 2.060 178.745 176.870 -0.308 0.000 1.074 455 L CA 1.943 56.600 54.840 -0.306 0.000 0.745 455 L CB -0.907 40.913 42.059 -0.397 0.000 0.898 455 L HN 0.112 nan 8.230 nan 0.000 0.433 456 A N -0.273 122.367 122.820 -0.299 0.000 1.917 456 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 456 A C 2.462 179.891 177.584 -0.259 0.000 1.182 456 A CA 2.175 54.075 52.037 -0.229 0.000 0.633 456 A CB -1.277 17.628 19.000 -0.159 0.000 0.819 456 A HN 0.594 nan 8.150 nan 0.000 0.448 457 A N -0.358 122.218 122.820 -0.407 0.000 1.902 457 A HA 0.156 4.475 4.320 -0.001 0.000 0.217 457 A C 2.516 179.743 177.584 -0.594 0.000 1.181 457 A CA 2.185 53.869 52.037 -0.588 0.000 0.623 457 A CB -1.006 17.248 19.000 -1.244 0.000 0.818 457 A HN 1.092 nan 8.150 nan 0.000 0.443 458 A N -0.958 121.583 122.820 -0.466 0.000 1.873 458 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 458 A C 2.290 179.787 177.584 -0.145 0.000 1.186 458 A CA 1.613 53.481 52.037 -0.281 0.000 0.616 458 A CB -1.338 17.728 19.000 0.110 0.000 0.823 458 A HN 0.601 nan 8.150 nan 0.000 0.442 459 C N -0.404 118.814 119.300 -0.137 0.000 2.413 459 C HA -0.100 4.360 4.460 -0.001 0.000 0.277 459 C C 2.635 177.710 174.990 0.142 0.000 1.265 459 C CA 1.154 60.196 59.018 0.038 0.000 1.752 459 C CB -1.146 26.557 27.740 -0.062 0.000 1.998 459 C HN 0.581 nan 8.230 nan 0.000 0.489 460 E N 0.325 120.485 120.200 -0.067 0.000 2.150 460 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 460 E C 2.195 178.680 176.600 -0.191 0.000 0.985 460 E CA 1.085 57.427 56.400 -0.097 0.000 0.814 460 E CB -0.094 29.521 29.700 -0.142 0.000 0.752 460 E HN 0.543 nan 8.360 nan 0.000 0.466 461 V N -0.186 119.495 119.914 -0.389 0.000 2.788 461 V HA -0.126 3.994 4.120 -0.001 0.000 0.251 461 V C 1.805 177.503 176.094 -0.660 0.000 1.068 461 V CA 0.942 62.855 62.300 -0.645 0.000 1.090 461 V CB -0.237 30.897 31.823 -1.148 0.000 0.710 461 V HN 0.268 nan 8.190 nan 0.000 0.467 462 W N 0.137 121.397 121.300 -0.066 0.000 3.049 462 W HA 0.331 4.990 4.660 -0.001 0.000 0.286 462 W C 1.410 177.890 176.519 -0.067 0.000 1.008 462 W CA -0.130 57.135 57.345 -0.134 0.000 1.886 462 W CB -0.932 28.254 29.460 -0.456 0.000 1.229 462 W HN 0.061 nan 8.180 nan 0.000 0.524 463 K N 0.000 120.574 120.400 0.289 0.000 2.780 463 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 463 K CA 0.000 56.040 56.287 -0.412 0.000 0.838 463 K CB 0.000 31.719 32.500 -1.302 0.000 1.064 463 K HN 0.000 nan 8.250 nan 0.000 0.543