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 2c2g_1_A DATA FIRST_RESID 11 DATA SEQUENCE ETAVKPPHRT EXXXXXXXRR NRSNAVNPFS AKYVPFNAAP GSTESYSLDE DATA SEQUENCE IVYRSRSGGL LDVEHDMEAL KRFDGAYWRD LFDSRVGKST WPYGSGVWSK DATA SEQUENCE KEWVLPEIDD DDIVSAFEGN SNLFWAERFG KQFLGMNDLW VKHCGISHTG DATA SEQUENCE SFXDLGMTVL VSQVNRLRKM KRPVVGVGCA STGDTSAALS AYCASAGIPS DATA SEQUENCE IVFLPANKIS MAQLVQPIAN GAFVLSIDTD FDGCMKLIRE ITAELPIYLA DATA SEQUENCE NSLNSLRLEG QKTAAIEILQ QFDWQVPDWV IVPGGNLGNI YAFYKGFKMC DATA SEQUENCE QELGLVDRIP RMVCAQAANA NPLYLHYKSG WKDFKPXXXX XXXXXXXXXX DATA SEQUENCE XXVSIDRAVY ALKKCNGIVE EATEEELMDA MAQADSTGMF ICPHTGVALT DATA SEQUENCE ALFKLRNQGV IAPTDRTVVV STAHGLKFTQ SKIDYHSNAI PDMACRFSNP DATA SEQUENCE PVDVKADFGA VMDVLKSYLG S 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.599 176.600 -0.002 0.000 1.382 11 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 11 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 12 T N 0.942 115.495 114.554 -0.001 0.000 4.216 12 T HA 0.249 4.670 4.350 0.119 0.000 0.221 12 T C -0.102 174.596 174.700 -0.003 0.000 0.939 12 T CA 0.390 62.489 62.100 -0.001 0.000 1.218 12 T CB -1.300 67.567 68.868 -0.001 0.000 1.266 12 T HN 0.482 nan 8.240 nan 0.000 0.917 13 A N 4.840 127.657 122.820 -0.004 0.000 2.512 13 A HA 0.219 4.610 4.320 0.119 0.000 0.278 13 A C 1.614 179.194 177.584 -0.006 0.000 1.128 13 A CA -0.226 51.807 52.037 -0.007 0.000 0.818 13 A CB -0.169 18.825 19.000 -0.009 0.000 1.044 13 A HN 0.704 nan 8.150 nan 0.000 0.526 14 V N 3.000 122.910 119.914 -0.006 0.000 2.307 14 V HA -0.072 4.119 4.120 0.119 0.000 0.245 14 V C 1.106 177.197 176.094 -0.005 0.000 1.045 14 V CA 2.377 64.675 62.300 -0.003 0.000 1.024 14 V CB -1.097 30.725 31.823 -0.002 0.000 0.651 14 V HN 1.088 nan 8.190 nan 0.000 0.449 15 K N -0.871 119.522 120.400 -0.012 0.000 2.735 15 K HA 0.417 4.808 4.320 0.119 0.000 0.295 15 K C -3.340 173.236 176.600 -0.040 0.000 1.052 15 K CA -1.360 54.916 56.287 -0.019 0.000 0.853 15 K CB 0.835 33.327 32.500 -0.013 0.000 1.535 15 K HN -0.090 nan 8.250 nan 0.000 0.383 16 P HA 0.270 nan 4.420 nan 0.000 0.278 16 P C -2.200 175.016 177.300 -0.140 0.000 1.238 16 P CA -1.244 61.785 63.100 -0.117 0.000 0.794 16 P CB 0.468 32.067 31.700 -0.167 0.000 0.955 17 P HA -0.221 nan 4.420 nan 0.000 0.214 17 P C 0.472 177.756 177.300 -0.026 0.000 1.099 17 P CA 1.849 64.918 63.100 -0.053 0.000 0.976 17 P CB -0.606 31.103 31.700 0.016 0.000 0.774 18 H N -0.541 118.524 119.070 -0.009 0.000 2.517 18 H HA 0.549 5.176 4.556 0.118 0.000 0.317 18 H C 0.455 175.773 175.328 -0.017 0.000 1.080 18 H CA -0.554 55.485 56.048 -0.015 0.000 1.301 18 H CB 1.396 31.147 29.762 -0.018 0.000 1.425 18 H HN 0.065 nan 8.280 nan 0.000 0.471 19 R N 1.035 121.574 120.500 0.065 0.000 3.151 19 R HA 0.524 4.935 4.340 0.119 0.000 0.231 19 R C -0.243 176.055 176.300 -0.003 0.000 1.511 19 R CA -0.880 55.231 56.100 0.017 0.000 1.047 19 R CB 1.158 31.460 30.300 0.004 0.000 1.565 19 R HN 0.776 nan 8.270 nan 0.000 0.513 20 T N -0.505 114.020 114.554 -0.047 0.000 5.063 20 T HA 0.002 4.423 4.350 0.119 0.000 0.304 20 T C -1.216 173.367 174.700 -0.195 0.000 1.004 20 T CA -0.015 62.002 62.100 -0.139 0.000 0.503 20 T CB -0.174 68.609 68.868 -0.142 0.000 0.746 20 T HN 0.716 nan 8.240 nan 0.000 0.503 30 R N 0.402 120.992 120.500 0.150 0.000 2.476 30 R HA 0.213 4.624 4.340 0.119 0.000 0.276 30 R C 0.297 176.722 176.300 0.209 0.000 0.941 30 R CA 0.018 56.252 56.100 0.224 0.000 1.088 30 R CB -0.090 30.343 30.300 0.221 0.000 1.216 30 R HN 0.433 nan 8.270 nan 0.000 0.533 31 N N 1.400 120.160 118.700 0.099 0.000 2.758 31 N HA -0.242 4.569 4.740 0.119 0.000 0.248 31 N C -1.163 174.315 175.510 -0.054 0.000 1.076 31 N CA 0.635 53.688 53.050 0.005 0.000 0.696 31 N CB -0.261 38.239 38.487 0.022 0.000 0.979 31 N HN 0.201 nan 8.380 nan 0.000 0.550 32 R N -1.180 119.328 120.500 0.014 0.000 2.690 32 R HA 0.388 4.799 4.340 0.119 0.000 0.269 32 R C -0.598 175.712 176.300 0.016 0.000 1.037 32 R CA -0.323 55.765 56.100 -0.019 0.000 0.877 32 R CB -0.038 30.182 30.300 -0.133 0.000 1.255 32 R HN 0.128 nan 8.270 nan 0.000 0.467 33 S N 1.459 117.159 115.700 0.000 0.000 2.546 33 S HA 0.139 4.680 4.470 0.119 0.000 0.290 33 S C -0.080 174.519 174.600 -0.001 0.000 1.262 33 S CA -0.649 57.552 58.200 0.001 0.000 1.083 33 S CB -0.187 63.003 63.200 -0.017 0.000 0.859 33 S HN 0.512 nan 8.310 nan 0.000 0.495 34 N N 2.158 120.864 118.700 0.011 0.000 2.395 34 N HA 0.250 5.061 4.740 0.119 0.000 0.246 34 N C 1.209 176.725 175.510 0.009 0.000 1.246 34 N CA 0.946 54.005 53.050 0.015 0.000 0.879 34 N CB -0.164 38.334 38.487 0.019 0.000 1.098 34 N HN 1.132 nan 8.380 nan 0.000 0.444 35 A N -0.199 122.630 122.820 0.014 0.000 2.869 35 A HA -0.185 4.207 4.320 0.119 0.000 0.272 35 A C 0.320 177.907 177.584 0.005 0.000 1.332 35 A CA 1.417 53.461 52.037 0.011 0.000 0.939 35 A CB -1.618 17.387 19.000 0.009 0.000 1.018 35 A HN 0.836 nan 8.150 nan 0.000 0.696 36 V N 0.137 120.051 119.914 0.000 0.000 3.029 36 V HA 0.394 4.586 4.120 0.119 0.000 0.253 36 V C -0.502 175.573 176.094 -0.030 0.000 0.859 36 V CA -0.041 62.252 62.300 -0.010 0.000 0.970 36 V CB 0.813 32.628 31.823 -0.014 0.000 1.003 36 V HN 0.787 nan 8.190 nan 0.000 0.507 37 N N 7.799 126.486 118.700 -0.023 0.000 2.434 37 N HA 0.250 5.061 4.740 0.119 0.000 0.268 37 N C -0.805 174.632 175.510 -0.121 0.000 1.256 37 N CA -0.969 52.049 53.050 -0.053 0.000 0.914 37 N CB 1.581 40.080 38.487 0.021 0.000 1.088 37 N HN 0.493 nan 8.380 nan 0.000 0.478 38 P HA 0.018 nan 4.420 nan 0.000 0.236 38 P C -0.483 176.672 177.300 -0.243 0.000 1.177 38 P CA 0.561 63.471 63.100 -0.315 0.000 0.773 38 P CB 0.120 31.555 31.700 -0.441 0.000 0.878 39 F N 1.199 121.252 119.950 0.171 0.000 2.399 39 F HA 0.511 5.110 4.527 0.120 0.000 0.328 39 F C 1.237 177.122 175.800 0.141 0.000 1.084 39 F CA -0.638 57.470 58.000 0.179 0.000 1.053 39 F CB 1.018 40.160 39.000 0.237 0.000 1.209 39 F HN -0.124 nan 8.300 nan 0.000 0.502 40 S N 0.268 116.166 115.700 0.330 0.000 2.588 40 S HA 0.953 5.495 4.470 0.119 0.000 0.269 40 S C -1.345 173.324 174.600 0.115 0.000 1.157 40 S CA -0.658 57.651 58.200 0.183 0.000 0.824 40 S CB 1.645 64.910 63.200 0.107 0.000 1.126 40 S HN 1.256 nan 8.310 nan 0.000 0.464 41 A N 0.700 123.510 122.820 -0.017 0.000 2.587 41 A HA 0.969 5.360 4.320 0.119 0.000 0.293 41 A C -1.393 176.076 177.584 -0.192 0.000 1.087 41 A CA -0.940 50.974 52.037 -0.205 0.000 0.692 41 A CB 1.669 20.343 19.000 -0.543 0.000 1.291 41 A HN 1.321 nan 8.150 nan 0.000 0.407 42 K N -0.556 119.721 120.400 -0.206 0.000 2.469 42 K HA 0.707 5.099 4.320 0.119 0.000 0.268 42 K C -1.661 174.860 176.600 -0.132 0.000 1.027 42 K CA -0.692 55.503 56.287 -0.153 0.000 0.893 42 K CB 0.301 32.777 32.500 -0.039 0.000 1.460 42 K HN 0.483 nan 8.250 nan 0.000 0.449 43 Y N -0.087 120.257 120.300 0.073 0.000 2.308 43 Y HA 0.598 5.219 4.550 0.118 0.000 0.329 43 Y C -0.158 175.836 175.900 0.156 0.000 1.111 43 Y CA -0.712 57.456 58.100 0.113 0.000 1.179 43 Y CB 1.815 40.365 38.460 0.150 0.000 1.201 43 Y HN 0.194 nan 8.280 nan 0.000 0.483 44 V N 4.723 124.819 119.914 0.303 0.000 2.962 44 V HA 0.443 4.635 4.120 0.119 0.000 0.313 44 V C -2.425 173.790 176.094 0.201 0.000 1.099 44 V CA -2.647 59.776 62.300 0.206 0.000 0.971 44 V CB 2.537 34.428 31.823 0.114 0.000 1.028 44 V HN 0.539 nan 8.190 nan 0.000 0.430 45 P HA 0.149 nan 4.420 nan 0.000 0.271 45 P C -0.666 176.696 177.300 0.103 0.000 1.218 45 P CA -0.148 63.030 63.100 0.129 0.000 0.780 45 P CB 0.249 32.001 31.700 0.088 0.000 0.901 46 F N 3.544 123.481 119.950 -0.022 0.000 2.590 46 F HA -0.013 4.587 4.527 0.120 0.000 0.389 46 F C 1.275 176.998 175.800 -0.129 0.000 1.049 46 F CA 0.216 58.158 58.000 -0.096 0.000 1.199 46 F CB -0.465 38.431 39.000 -0.174 0.000 1.058 46 F HN 0.513 nan 8.300 nan 0.000 0.556 47 N N 4.493 122.616 118.700 -0.962 0.000 2.688 47 N HA -0.240 4.572 4.740 0.119 0.000 0.258 47 N C -0.475 174.789 175.510 -0.410 0.000 1.016 47 N CA 0.007 52.521 53.050 -0.894 0.000 0.747 47 N CB -0.569 37.006 38.487 -1.519 0.000 0.895 47 N HN 0.847 nan 8.380 nan 0.000 0.543 48 A N 1.018 123.707 122.820 -0.217 0.000 2.386 48 A HA 0.605 4.997 4.320 0.119 0.000 0.246 48 A C 1.149 178.689 177.584 -0.074 0.000 1.089 48 A CA 0.369 52.345 52.037 -0.102 0.000 0.790 48 A CB 0.301 19.276 19.000 -0.041 0.000 1.042 48 A HN 0.818 nan 8.150 nan 0.000 0.497 49 A N 1.276 124.069 122.820 -0.044 0.000 2.532 49 A HA 0.332 4.723 4.320 0.119 0.000 0.248 49 A C -0.330 177.243 177.584 -0.019 0.000 1.118 49 A CA 0.208 52.228 52.037 -0.028 0.000 0.805 49 A CB -0.685 18.305 19.000 -0.018 0.000 1.068 49 A HN 0.757 nan 8.150 nan 0.000 0.518 50 P HA -0.006 nan 4.420 nan 0.000 0.217 50 P C 0.661 177.959 177.300 -0.003 0.000 1.150 50 P CA 1.815 64.913 63.100 -0.004 0.000 0.832 50 P CB -0.033 31.667 31.700 -0.001 0.000 0.787 51 G N -0.337 108.460 108.800 -0.005 0.000 3.114 51 G HA2 0.423 4.454 3.960 0.119 0.000 0.320 51 G HA3 0.423 4.454 3.960 0.119 0.000 0.320 51 G C -1.105 173.791 174.900 -0.007 0.000 1.453 51 G CA -0.067 45.030 45.100 -0.005 0.000 1.084 51 G HN 0.211 nan 8.290 nan 0.000 0.516 52 S N 0.678 116.373 115.700 -0.008 0.000 2.548 52 S HA 0.699 5.240 4.470 0.119 0.000 0.286 52 S C 1.125 175.717 174.600 -0.014 0.000 1.098 52 S CA 0.149 58.343 58.200 -0.011 0.000 0.930 52 S CB 1.831 65.025 63.200 -0.010 0.000 1.070 52 S HN 0.738 nan 8.310 nan 0.000 0.480 53 T N -0.236 114.305 114.554 -0.022 0.000 2.969 53 T HA 0.304 4.725 4.350 0.119 0.000 0.250 53 T C 0.545 175.211 174.700 -0.056 0.000 1.021 53 T CA -0.144 61.936 62.100 -0.032 0.000 1.003 53 T CB -0.422 68.426 68.868 -0.033 0.000 1.040 53 T HN 0.681 nan 8.240 nan 0.000 0.492 54 E N 2.533 122.696 120.200 -0.061 0.000 2.820 54 E HA 0.153 4.575 4.350 0.119 0.000 0.251 54 E C -0.394 176.122 176.600 -0.139 0.000 0.944 54 E CA 0.187 56.518 56.400 -0.115 0.000 0.955 54 E CB 0.102 29.772 29.700 -0.050 0.000 0.904 54 E HN 0.672 nan 8.360 nan 0.000 0.513 55 S N 3.425 118.935 115.700 -0.317 0.000 2.625 55 S HA 0.617 5.158 4.470 0.119 0.000 0.271 55 S C -1.426 172.877 174.600 -0.494 0.000 1.161 55 S CA -0.946 57.122 58.200 -0.221 0.000 0.820 55 S CB 0.940 64.104 63.200 -0.061 0.000 1.137 55 S HN 0.438 nan 8.310 nan 0.000 0.470 56 Y N -0.284 120.093 120.300 0.128 0.000 2.571 56 Y HA 0.706 5.327 4.550 0.119 0.000 0.341 56 Y C 0.349 176.357 175.900 0.181 0.000 1.076 56 Y CA -0.833 57.363 58.100 0.159 0.000 1.029 56 Y CB 2.110 40.682 38.460 0.187 0.000 1.308 56 Y HN 0.846 nan 8.280 nan 0.000 0.461 57 S N 1.233 117.101 115.700 0.279 0.000 2.601 57 S HA 0.307 4.848 4.470 0.119 0.000 0.271 57 S C 0.897 175.607 174.600 0.184 0.000 1.305 57 S CA -0.509 57.778 58.200 0.145 0.000 1.022 57 S CB 0.408 63.667 63.200 0.098 0.000 0.940 57 S HN 0.745 nan 8.310 nan 0.000 0.525 58 L N 2.480 123.673 121.223 -0.050 0.000 2.362 58 L HA -0.023 4.388 4.340 0.119 0.000 0.219 58 L C 1.189 178.118 176.870 0.097 0.000 1.134 58 L CA 0.745 55.498 54.840 -0.144 0.000 0.807 58 L CB -0.485 41.403 42.059 -0.284 0.000 0.927 58 L HN 0.597 nan 8.230 nan 0.000 0.447 59 D N -0.158 120.291 120.400 0.083 0.000 2.347 59 D HA -0.037 4.675 4.640 0.119 0.000 0.215 59 D C 0.536 176.901 176.300 0.109 0.000 0.976 59 D CA 0.571 54.616 54.000 0.076 0.000 0.884 59 D CB 0.103 40.931 40.800 0.047 0.000 0.915 59 D HN 0.394 nan 8.370 nan 0.000 0.526 60 E N 0.298 120.597 120.200 0.165 0.000 2.313 60 E HA 0.295 4.716 4.350 0.119 0.000 0.272 60 E C 0.060 176.709 176.600 0.081 0.000 1.038 60 E CA -0.440 56.033 56.400 0.123 0.000 0.863 60 E CB 1.844 31.632 29.700 0.147 0.000 1.060 60 E HN 0.073 nan 8.360 nan 0.000 0.402 61 I N 3.346 123.915 120.570 -0.001 0.000 2.294 61 I HA 0.081 4.322 4.170 0.119 0.000 0.295 61 I C -0.741 175.140 176.117 -0.394 0.000 1.098 61 I CA -0.247 60.986 61.300 -0.111 0.000 1.277 61 I CB 0.189 38.179 38.000 -0.016 0.000 1.434 61 I HN 0.112 nan 8.210 nan 0.000 0.498 62 V N 7.049 126.595 119.914 -0.612 0.000 2.531 62 V HA 0.258 4.449 4.120 0.119 0.000 0.301 62 V C -0.386 175.153 176.094 -0.925 0.000 1.034 62 V CA -0.333 61.512 62.300 -0.759 0.000 0.865 62 V CB 1.685 33.032 31.823 -0.794 0.000 0.995 62 V HN 0.555 nan 8.190 nan 0.000 0.424 63 Y N 2.626 122.690 120.300 -0.394 0.000 2.609 63 Y HA 0.398 5.019 4.550 0.118 0.000 0.281 63 Y C 1.353 177.082 175.900 -0.284 0.000 1.132 63 Y CA -0.222 57.683 58.100 -0.325 0.000 1.264 63 Y CB 0.566 38.876 38.460 -0.251 0.000 1.325 63 Y HN 0.413 nan 8.280 nan 0.000 0.514 64 R N 0.000 120.425 120.500 -0.125 0.000 3.029 64 R HA 0.600 5.011 4.340 0.119 0.000 0.239 64 R C -0.675 175.519 176.300 -0.177 0.000 1.351 64 R CA -0.747 55.287 56.100 -0.110 0.000 1.052 64 R CB 1.375 31.643 30.300 -0.053 0.000 1.354 64 R HN 0.009 nan 8.270 nan 0.000 0.499 65 S N -0.433 115.230 115.700 -0.062 0.000 2.503 65 S HA 0.204 4.745 4.470 0.119 0.000 0.301 65 S C 0.916 175.551 174.600 0.057 0.000 1.087 65 S CA -1.001 57.216 58.200 0.028 0.000 1.042 65 S CB 2.030 65.290 63.200 0.100 0.000 1.043 65 S HN 0.818 nan 8.310 nan 0.000 0.489 66 R N 1.524 122.097 120.500 0.121 0.000 2.424 66 R HA -0.303 4.108 4.340 0.119 0.000 0.257 66 R C 1.520 177.846 176.300 0.043 0.000 1.058 66 R CA 2.514 58.664 56.100 0.083 0.000 0.959 66 R CB -2.015 28.340 30.300 0.092 0.000 0.886 66 R HN 0.812 nan 8.270 nan 0.000 0.476 67 S N -0.867 114.855 115.700 0.037 0.000 2.593 67 S HA 0.258 4.799 4.470 0.119 0.000 0.217 67 S C 1.409 176.016 174.600 0.011 0.000 0.966 67 S CA 0.245 58.458 58.200 0.021 0.000 0.914 67 S CB 0.649 63.861 63.200 0.020 0.000 0.776 67 S HN 0.881 nan 8.310 nan 0.000 0.523 68 G N 0.201 109.006 108.800 0.007 0.000 2.157 68 G HA2 -0.085 3.946 3.960 0.119 0.000 0.239 68 G HA3 -0.085 3.946 3.960 0.119 0.000 0.239 68 G C 0.348 175.246 174.900 -0.002 0.000 0.982 68 G CA -0.277 44.820 45.100 -0.005 0.000 0.650 68 G HN 1.052 nan 8.290 nan 0.000 0.527 69 G N -0.472 108.334 108.800 0.011 0.000 2.507 69 G HA2 0.640 4.671 3.960 0.119 0.000 0.271 69 G HA3 0.640 4.671 3.960 0.119 0.000 0.271 69 G C 0.591 175.504 174.900 0.022 0.000 1.189 69 G CA -0.751 44.364 45.100 0.024 0.000 0.859 69 G HN 0.677 nan 8.290 nan 0.000 0.542 70 L N -0.249 120.994 121.223 0.032 0.000 2.483 70 L HA 0.173 4.585 4.340 0.119 0.000 0.275 70 L C 0.421 177.326 176.870 0.059 0.000 1.220 70 L CA 0.004 54.852 54.840 0.014 0.000 0.833 70 L CB 0.189 42.224 42.059 -0.040 0.000 1.102 70 L HN 0.231 nan 8.230 nan 0.000 0.490 71 L N 1.095 122.338 121.223 0.034 0.000 2.334 71 L HA 0.524 4.935 4.340 0.119 0.000 0.270 71 L C -0.720 176.251 176.870 0.167 0.000 1.018 71 L CA -0.462 54.431 54.840 0.089 0.000 0.811 71 L CB 1.846 43.888 42.059 -0.028 0.000 1.271 71 L HN 0.540 nan 8.230 nan 0.000 0.443 72 D N 0.083 120.632 120.400 0.249 0.000 2.934 72 D HA 0.356 5.068 4.640 0.119 0.000 0.230 72 D C -1.228 175.224 176.300 0.254 0.000 1.204 72 D CA -0.289 53.876 54.000 0.276 0.000 0.873 72 D CB 2.446 43.446 40.800 0.333 0.000 1.645 72 D HN 0.041 nan 8.370 nan 0.000 0.502 73 V N 3.357 123.387 119.914 0.193 0.000 2.455 73 V HA 0.267 4.458 4.120 0.119 0.000 0.273 73 V C 0.411 176.499 176.094 -0.009 0.000 1.045 73 V CA -0.241 62.073 62.300 0.022 0.000 0.976 73 V CB 1.091 32.861 31.823 -0.088 0.000 0.993 73 V HN 0.510 nan 8.190 nan 0.000 0.475 74 E N 4.652 124.811 120.200 -0.068 0.000 2.171 74 E HA 0.371 4.793 4.350 0.119 0.000 0.271 74 E C -0.928 175.576 176.600 -0.160 0.000 0.916 74 E CA -0.704 55.676 56.400 -0.033 0.000 0.774 74 E CB 0.957 30.669 29.700 0.020 0.000 1.128 74 E HN 0.763 nan 8.360 nan 0.000 0.403 75 H N 2.391 121.439 119.070 -0.036 0.000 2.502 75 H HA 0.064 4.691 4.556 0.119 0.000 0.338 75 H C -0.660 174.652 175.328 -0.028 0.000 1.155 75 H CA -0.661 55.359 56.048 -0.045 0.000 1.237 75 H CB 1.605 31.295 29.762 -0.120 0.000 1.534 75 H HN 0.587 nan 8.280 nan 0.000 0.523 76 D N 3.493 123.971 120.400 0.130 0.000 2.429 76 D HA -0.061 4.650 4.640 0.119 0.000 0.253 76 D C 1.176 177.531 176.300 0.093 0.000 1.294 76 D CA -0.081 53.983 54.000 0.106 0.000 1.063 76 D CB 0.208 41.090 40.800 0.137 0.000 1.096 76 D HN 0.337 nan 8.370 nan 0.000 0.516 77 M N 1.944 121.565 119.600 0.034 0.000 2.260 77 M HA -0.181 4.370 4.480 0.119 0.000 0.261 77 M C 1.678 178.004 176.300 0.043 0.000 1.066 77 M CA 1.153 56.447 55.300 -0.010 0.000 1.082 77 M CB -0.768 31.805 32.600 -0.044 0.000 1.388 77 M HN 0.377 nan 8.290 nan 0.000 0.419 78 E N 0.569 120.810 120.200 0.068 0.000 2.077 78 E HA -0.079 4.342 4.350 0.119 0.000 0.193 78 E C 1.939 178.625 176.600 0.142 0.000 0.989 78 E CA 1.799 58.247 56.400 0.081 0.000 0.800 78 E CB -0.160 29.576 29.700 0.060 0.000 0.746 78 E HN 0.395 nan 8.360 nan 0.000 0.452 79 A N 0.633 123.582 122.820 0.214 0.000 1.855 79 A HA -0.106 4.285 4.320 0.119 0.000 0.215 79 A C 2.340 180.275 177.584 0.585 0.000 1.191 79 A CA 1.475 53.722 52.037 0.350 0.000 0.613 79 A CB -0.870 18.390 19.000 0.432 0.000 0.829 79 A HN 0.333 nan 8.150 nan 0.000 0.442 80 L N -0.572 120.970 121.223 0.532 0.000 2.081 80 L HA -0.228 4.183 4.340 0.119 0.000 0.212 80 L C 2.303 179.522 176.870 0.582 0.000 1.080 80 L CA 1.794 56.953 54.840 0.532 0.000 0.754 80 L CB -0.542 41.475 42.059 -0.071 0.000 0.893 80 L HN 0.376 nan 8.230 nan 0.000 0.433 81 K N -0.410 120.175 120.400 0.308 0.000 2.515 81 K HA -0.058 4.333 4.320 0.119 0.000 0.196 81 K C 1.980 178.688 176.600 0.180 0.000 1.038 81 K CA 0.245 56.674 56.287 0.236 0.000 0.967 81 K CB 0.006 32.572 32.500 0.108 0.000 0.780 81 K HN 0.221 nan 8.250 nan 0.000 0.483 82 R N 0.301 120.889 120.500 0.146 0.000 2.189 82 R HA -0.009 4.402 4.340 0.119 0.000 0.223 82 R C 0.247 176.321 176.300 -0.377 0.000 1.092 82 R CA 0.810 56.814 56.100 -0.159 0.000 0.989 82 R CB -0.180 29.929 30.300 -0.319 0.000 0.876 82 R HN 0.087 nan 8.270 nan 0.000 0.457 83 F N 1.823 121.751 119.950 -0.036 0.000 2.415 83 F HA 0.120 4.719 4.527 0.121 0.000 0.348 83 F C 0.645 176.431 175.800 -0.023 0.000 1.119 83 F CA -1.853 55.973 58.000 -0.291 0.000 1.069 83 F CB 0.824 39.289 39.000 -0.891 0.000 1.124 83 F HN -0.022 nan 8.300 nan 0.000 0.472 84 D N 1.308 121.770 120.400 0.103 0.000 2.369 84 D HA 0.170 4.881 4.640 0.119 0.000 0.241 84 D C 1.483 177.932 176.300 0.249 0.000 1.271 84 D CA -0.219 53.875 54.000 0.157 0.000 0.942 84 D CB 0.313 41.157 40.800 0.073 0.000 1.129 84 D HN 0.569 nan 8.370 nan 0.000 0.476 85 G N -0.440 108.475 108.800 0.192 0.000 2.491 85 G HA2 -0.243 3.788 3.960 0.119 0.000 0.218 85 G HA3 -0.243 3.788 3.960 0.119 0.000 0.218 85 G C 1.552 176.480 174.900 0.046 0.000 1.180 85 G CA 1.811 47.003 45.100 0.154 0.000 0.774 85 G HN 0.708 nan 8.290 nan 0.000 0.562 86 A N 0.017 122.838 122.820 0.002 0.000 1.917 86 A HA -0.134 4.258 4.320 0.119 0.000 0.219 86 A C 2.208 179.730 177.584 -0.104 0.000 1.182 86 A CA 1.945 53.943 52.037 -0.065 0.000 0.633 86 A CB -0.826 18.155 19.000 -0.031 0.000 0.819 86 A HN 0.571 nan 8.150 nan 0.000 0.448 87 Y N -0.946 119.254 120.300 -0.168 0.000 2.081 87 Y HA -0.313 4.309 4.550 0.120 0.000 0.280 87 Y C 2.141 177.768 175.900 -0.455 0.000 1.163 87 Y CA 2.303 60.221 58.100 -0.303 0.000 1.135 87 Y CB -0.499 37.763 38.460 -0.330 0.000 0.970 87 Y HN 0.466 nan 8.280 nan 0.000 0.498 88 W N 0.336 121.516 121.300 -0.201 0.000 2.402 88 W HA -0.055 4.676 4.660 0.118 0.000 0.286 88 W C 2.504 178.511 176.519 -0.852 0.000 1.221 88 W CA 1.176 58.132 57.345 -0.650 0.000 1.257 88 W CB -0.298 28.937 29.460 -0.375 0.000 1.120 88 W HN -0.114 nan 8.180 nan 0.000 0.551 89 R N 0.226 120.455 120.500 -0.451 0.000 2.075 89 R HA -0.131 4.280 4.340 0.119 0.000 0.232 89 R C 1.498 177.674 176.300 -0.206 0.000 1.126 89 R CA 1.633 57.384 56.100 -0.581 0.000 0.963 89 R CB -0.581 29.224 30.300 -0.825 0.000 0.858 89 R HN 0.140 nan 8.270 nan 0.000 0.435 90 D N 0.736 120.968 120.400 -0.281 0.000 2.149 90 D HA -0.119 4.593 4.640 0.119 0.000 0.201 90 D C 1.821 177.940 176.300 -0.302 0.000 0.972 90 D CA 0.664 54.528 54.000 -0.226 0.000 0.835 90 D CB -0.161 40.496 40.800 -0.238 0.000 0.966 90 D HN 0.045 nan 8.370 nan 0.000 0.476 91 L N 0.060 120.952 121.223 -0.550 0.000 2.027 91 L HA -0.114 4.297 4.340 0.119 0.000 0.206 91 L C 1.904 178.625 176.870 -0.248 0.000 1.074 91 L CA 1.487 55.989 54.840 -0.563 0.000 0.745 91 L CB -0.550 40.982 42.059 -0.878 0.000 0.898 91 L HN -0.148 nan 8.230 nan 0.000 0.433 92 F N 0.083 119.962 119.950 -0.119 0.000 2.171 92 F HA -0.162 4.439 4.527 0.123 0.000 0.300 92 F C 2.355 178.166 175.800 0.019 0.000 1.090 92 F CA 1.047 59.026 58.000 -0.034 0.000 1.293 92 F CB -1.367 37.651 39.000 0.030 0.000 1.013 92 F HN 0.182 nan 8.300 nan 0.000 0.486 93 D N -0.238 120.294 120.400 0.220 0.000 2.219 93 D HA -0.114 4.597 4.640 0.119 0.000 0.205 93 D C 2.324 178.650 176.300 0.044 0.000 0.970 93 D CA 1.524 55.614 54.000 0.150 0.000 0.851 93 D CB -0.491 40.415 40.800 0.177 0.000 0.943 93 D HN 0.316 nan 8.370 nan 0.000 0.488 94 S N -0.121 115.567 115.700 -0.020 0.000 2.555 94 S HA -0.017 4.524 4.470 0.119 0.000 0.230 94 S C 1.579 176.151 174.600 -0.047 0.000 0.978 94 S CA 0.224 58.392 58.200 -0.054 0.000 0.934 94 S CB -0.053 63.080 63.200 -0.112 0.000 0.766 94 S HN 0.168 nan 8.310 nan 0.000 0.533 95 R N 0.493 120.979 120.500 -0.023 0.000 2.362 95 R HA 0.335 4.746 4.340 0.119 0.000 0.227 95 R C -0.559 175.768 176.300 0.044 0.000 0.905 95 R CA -0.130 55.971 56.100 0.002 0.000 1.067 95 R CB 0.474 30.777 30.300 0.005 0.000 1.078 95 R HN 0.254 nan 8.270 nan 0.000 0.516 96 V N 0.872 120.803 119.914 0.028 0.000 2.555 96 V HA 0.246 4.437 4.120 0.119 0.000 0.286 96 V C 1.316 177.418 176.094 0.014 0.000 1.044 96 V CA 0.996 63.307 62.300 0.017 0.000 1.026 96 V CB 1.055 32.879 31.823 0.002 0.000 0.981 96 V HN 0.702 nan 8.190 nan 0.000 0.480 97 G N 4.257 113.065 108.800 0.013 0.000 2.195 97 G HA2 -0.213 3.819 3.960 0.119 0.000 0.246 97 G HA3 -0.213 3.819 3.960 0.119 0.000 0.246 97 G C 0.182 175.088 174.900 0.010 0.000 0.984 97 G CA -0.057 45.047 45.100 0.006 0.000 0.633 97 G HN 0.603 nan 8.290 nan 0.000 0.525 98 K N 1.171 121.592 120.400 0.035 0.000 2.355 98 K HA 0.539 4.930 4.320 0.119 0.000 0.270 98 K C 1.402 178.016 176.600 0.024 0.000 1.003 98 K CA 0.542 56.863 56.287 0.056 0.000 0.957 98 K CB 1.172 33.745 32.500 0.122 0.000 0.939 98 K HN 0.424 nan 8.250 nan 0.000 0.482 99 S N -0.741 114.970 115.700 0.019 0.000 2.593 99 S HA 0.128 4.670 4.470 0.119 0.000 0.236 99 S C 0.175 174.797 174.600 0.038 0.000 0.991 99 S CA -0.587 57.587 58.200 -0.043 0.000 0.963 99 S CB 0.133 63.304 63.200 -0.048 0.000 0.865 99 S HN 0.393 nan 8.310 nan 0.000 0.488 100 T N 2.457 117.092 114.554 0.134 0.000 2.882 100 T HA 0.161 4.582 4.350 0.119 0.000 0.287 100 T C 0.804 175.672 174.700 0.279 0.000 0.992 100 T CA -0.686 61.541 62.100 0.212 0.000 1.076 100 T CB 0.669 69.669 68.868 0.221 0.000 0.961 100 T HN 0.523 nan 8.240 nan 0.000 0.490 101 W N 4.264 125.655 121.300 0.153 0.000 2.238 101 W HA -0.274 4.458 4.660 0.121 0.000 0.346 101 W C -1.622 174.910 176.519 0.022 0.000 1.418 101 W CA 2.213 59.639 57.345 0.135 0.000 1.403 101 W CB -1.295 28.179 29.460 0.023 0.000 1.083 101 W HN 0.595 nan 8.180 nan 0.000 0.474 102 P HA -0.102 nan 4.420 nan 0.000 0.207 102 P C 1.180 178.213 177.300 -0.445 0.000 1.208 102 P CA 1.906 64.481 63.100 -0.874 0.000 0.908 102 P CB -0.970 30.096 31.700 -1.057 0.000 0.744 103 Y N 0.656 120.970 120.300 0.023 0.000 2.321 103 Y HA -0.250 4.369 4.550 0.116 0.000 0.277 103 Y C 2.589 178.547 175.900 0.096 0.000 1.237 103 Y CA 1.276 59.414 58.100 0.065 0.000 1.278 103 Y CB -2.416 36.082 38.460 0.063 0.000 0.966 103 Y HN 0.034 nan 8.280 nan 0.000 0.557 104 G N -0.540 108.416 108.800 0.260 0.000 2.480 104 G HA2 -0.282 3.749 3.960 0.119 0.000 0.216 104 G HA3 -0.282 3.749 3.960 0.119 0.000 0.216 104 G C 0.971 176.059 174.900 0.313 0.000 1.200 104 G CA 0.814 46.101 45.100 0.311 0.000 0.782 104 G HN 0.427 nan 8.290 nan 0.000 0.554 105 S N 0.546 116.436 115.700 0.315 0.000 2.558 105 S HA 0.321 4.863 4.470 0.119 0.000 0.291 105 S C 1.679 176.271 174.600 -0.015 0.000 1.306 105 S CA 0.417 58.677 58.200 0.100 0.000 1.056 105 S CB 1.082 64.279 63.200 -0.004 0.000 0.836 105 S HN 0.458 nan 8.310 nan 0.000 0.504 106 G N 3.130 111.883 108.800 -0.078 0.000 2.679 106 G HA2 0.033 4.064 3.960 0.119 0.000 0.212 106 G HA3 0.033 4.064 3.960 0.119 0.000 0.212 106 G C 0.975 175.703 174.900 -0.286 0.000 1.137 106 G CA 0.575 45.588 45.100 -0.144 0.000 0.787 106 G HN 0.594 nan 8.290 nan 0.000 0.534 107 V N -0.848 118.816 119.914 -0.418 0.000 2.484 107 V HA 0.048 4.239 4.120 0.119 0.000 0.236 107 V C 2.189 177.898 176.094 -0.643 0.000 1.062 107 V CA 0.790 62.681 62.300 -0.682 0.000 1.081 107 V CB -0.714 30.456 31.823 -1.087 0.000 0.751 107 V HN 0.563 nan 8.190 nan 0.000 0.484 108 W N 1.359 122.528 121.300 -0.220 0.000 2.424 108 W HA -0.143 4.589 4.660 0.121 0.000 0.264 108 W C 2.524 178.984 176.519 -0.099 0.000 1.229 108 W CA 0.881 58.093 57.345 -0.221 0.000 1.208 108 W CB -0.637 28.601 29.460 -0.370 0.000 1.127 108 W HN 0.369 nan 8.180 nan 0.000 0.588 109 S N -0.059 115.690 115.700 0.081 0.000 2.561 109 S HA -0.008 4.533 4.470 0.119 0.000 0.225 109 S C 1.055 175.653 174.600 -0.004 0.000 0.977 109 S CA 0.547 58.871 58.200 0.207 0.000 0.926 109 S CB -0.107 63.154 63.200 0.102 0.000 0.769 109 S HN 0.067 nan 8.310 nan 0.000 0.533 110 K N 0.950 121.193 120.400 -0.261 0.000 2.646 110 K HA 0.392 4.783 4.320 0.119 0.000 0.206 110 K C 1.020 177.489 176.600 -0.219 0.000 1.069 110 K CA -0.171 55.720 56.287 -0.660 0.000 1.067 110 K CB 0.465 32.352 32.500 -1.021 0.000 0.807 110 K HN 0.269 nan 8.250 nan 0.000 0.482 111 K N 1.491 121.947 120.400 0.093 0.000 2.034 111 K HA -0.277 4.114 4.320 0.119 0.000 0.214 111 K C 0.760 177.506 176.600 0.244 0.000 1.051 111 K CA 2.059 58.505 56.287 0.267 0.000 0.931 111 K CB 0.188 32.906 32.500 0.364 0.000 0.715 111 K HN 0.060 nan 8.250 nan 0.000 0.446 112 E N -0.491 119.882 120.200 0.288 0.000 2.208 112 E HA -0.215 4.206 4.350 0.119 0.000 0.202 112 E C 1.093 177.793 176.600 0.167 0.000 1.014 112 E CA 1.582 58.142 56.400 0.265 0.000 0.819 112 E CB -0.248 29.608 29.700 0.260 0.000 0.735 112 E HN 0.510 nan 8.360 nan 0.000 0.469 113 W N -0.955 120.164 121.300 -0.302 0.000 3.239 113 W HA 0.325 5.057 4.660 0.121 0.000 0.368 113 W C 0.898 177.062 176.519 -0.591 0.000 1.154 113 W CA -0.335 56.649 57.345 -0.602 0.000 1.860 113 W CB 0.142 29.280 29.460 -0.536 0.000 1.094 113 W HN -0.115 nan 8.180 nan 0.000 0.643 114 V N -0.925 119.006 119.914 0.028 0.000 3.134 114 V HA 0.266 4.458 4.120 0.119 0.000 0.222 114 V C 0.399 176.687 176.094 0.322 0.000 1.247 114 V CA 0.502 62.863 62.300 0.101 0.000 1.281 114 V CB 0.435 32.188 31.823 -0.116 0.000 1.169 114 V HN -0.276 nan 8.190 nan 0.000 0.512 115 L N 2.306 123.731 121.223 0.336 0.000 2.457 115 L HA 0.315 4.726 4.340 0.119 0.000 0.259 115 L C -2.020 175.018 176.870 0.280 0.000 1.377 115 L CA -0.908 54.109 54.840 0.294 0.000 0.887 115 L CB 2.148 44.381 42.059 0.289 0.000 1.085 115 L HN 0.196 nan 8.230 nan 0.000 0.509 116 P HA -0.156 nan 4.420 nan 0.000 0.219 116 P C 0.700 178.145 177.300 0.242 0.000 1.146 116 P CA 1.318 64.610 63.100 0.321 0.000 0.808 116 P CB 0.524 32.467 31.700 0.405 0.000 0.779 117 E N -1.048 119.254 120.200 0.169 0.000 2.474 117 E HA 0.158 4.579 4.350 0.119 0.000 0.195 117 E C 0.865 177.504 176.600 0.064 0.000 1.039 117 E CA -0.494 55.972 56.400 0.110 0.000 0.881 117 E CB 0.177 29.926 29.700 0.081 0.000 0.970 117 E HN 0.284 nan 8.360 nan 0.000 0.486 118 I N 1.616 122.215 120.570 0.049 0.000 2.581 118 I HA 0.012 4.253 4.170 0.119 0.000 0.288 118 I C 0.105 176.205 176.117 -0.028 0.000 1.047 118 I CA -0.399 60.892 61.300 -0.015 0.000 1.374 118 I CB 0.784 38.741 38.000 -0.072 0.000 1.423 118 I HN -0.106 nan 8.210 nan 0.000 0.549 119 D N 4.853 125.233 120.400 -0.034 0.000 2.302 119 D HA 0.006 4.718 4.640 0.119 0.000 0.248 119 D C 0.518 176.787 176.300 -0.051 0.000 1.094 119 D CA -0.133 53.855 54.000 -0.021 0.000 0.897 119 D CB 1.277 42.069 40.800 -0.014 0.000 1.200 119 D HN 0.446 nan 8.370 nan 0.000 0.429 120 D N 1.937 122.326 120.400 -0.018 0.000 2.263 120 D HA -0.134 4.577 4.640 0.119 0.000 0.208 120 D C 0.855 177.227 176.300 0.120 0.000 0.971 120 D CA 0.742 54.758 54.000 0.026 0.000 0.867 120 D CB 0.126 40.978 40.800 0.088 0.000 0.929 120 D HN 0.461 nan 8.370 nan 0.000 0.492 121 D N 0.365 120.775 120.400 0.017 0.000 2.310 121 D HA -0.087 4.624 4.640 0.119 0.000 0.212 121 D C 1.132 177.399 176.300 -0.056 0.000 0.965 121 D CA 0.731 54.702 54.000 -0.049 0.000 0.879 121 D CB 0.005 40.767 40.800 -0.063 0.000 0.921 121 D HN 0.194 nan 8.370 nan 0.000 0.510 122 D N -0.306 120.067 120.400 -0.044 0.000 2.355 122 D HA 0.093 4.804 4.640 0.119 0.000 0.206 122 D C 0.932 177.186 176.300 -0.077 0.000 1.010 122 D CA -0.149 53.814 54.000 -0.062 0.000 0.875 122 D CB 0.611 41.366 40.800 -0.074 0.000 0.966 122 D HN 0.226 nan 8.370 nan 0.000 0.512 123 I N 1.273 121.772 120.570 -0.119 0.000 2.880 123 I HA -0.101 4.140 4.170 0.119 0.000 0.296 123 I C 0.111 176.248 176.117 0.034 0.000 1.220 123 I CA 0.337 61.457 61.300 -0.300 0.000 1.435 123 I CB 0.738 38.291 38.000 -0.745 0.000 1.339 123 I HN -0.308 nan 8.210 nan 0.000 0.583 124 V N 6.101 126.014 119.914 -0.001 0.000 2.325 124 V HA 0.254 4.445 4.120 0.119 0.000 0.280 124 V C -0.017 176.209 176.094 0.220 0.000 1.016 124 V CA -0.122 62.284 62.300 0.177 0.000 0.818 124 V CB 1.160 33.086 31.823 0.172 0.000 1.019 124 V HN 0.806 nan 8.190 nan 0.000 0.434 125 S N 3.345 119.131 115.700 0.144 0.000 2.638 125 S HA 0.860 5.402 4.470 0.119 0.000 0.302 125 S C 0.436 174.928 174.600 -0.179 0.000 1.096 125 S CA 0.302 58.480 58.200 -0.036 0.000 0.953 125 S CB 2.155 65.028 63.200 -0.545 0.000 1.107 125 S HN 0.885 nan 8.310 nan 0.000 0.503 126 A N 1.538 124.235 122.820 -0.204 0.000 2.635 126 A HA 0.580 4.972 4.320 0.119 0.000 0.279 126 A C -0.103 177.446 177.584 -0.059 0.000 1.122 126 A CA -0.438 51.403 52.037 -0.328 0.000 0.965 126 A CB -0.616 17.855 19.000 -0.882 0.000 1.221 126 A HN 1.130 nan 8.150 nan 0.000 0.566 127 F N 0.818 120.770 119.950 0.002 0.000 2.890 127 F HA -0.189 4.402 4.527 0.107 0.000 0.333 127 F C 0.830 176.635 175.800 0.008 0.000 1.012 127 F CA 0.527 58.525 58.000 -0.004 0.000 1.090 127 F CB -1.915 37.086 39.000 0.002 0.000 1.281 127 F HN 0.576 nan 8.300 nan 0.000 0.786 128 E N 1.160 121.414 120.200 0.090 0.000 2.376 128 E HA 0.652 5.073 4.350 0.119 0.000 0.254 128 E C 1.071 177.674 176.600 0.006 0.000 1.213 128 E CA 0.150 56.588 56.400 0.063 0.000 0.945 128 E CB 0.765 30.484 29.700 0.031 0.000 1.057 128 E HN 0.990 nan 8.360 nan 0.000 0.479 129 G N 0.933 109.724 108.800 -0.016 0.000 2.782 129 G HA2 -0.279 3.752 3.960 0.119 0.000 0.228 129 G HA3 -0.279 3.752 3.960 0.119 0.000 0.228 129 G C -0.172 174.732 174.900 0.006 0.000 1.372 129 G CA -0.160 44.913 45.100 -0.045 0.000 0.862 129 G HN 0.802 nan 8.290 nan 0.000 0.547 130 N N -1.788 116.902 118.700 -0.017 0.000 2.758 130 N HA -0.165 4.646 4.740 0.119 0.000 0.248 130 N C 0.326 175.862 175.510 0.044 0.000 1.076 130 N CA 1.656 54.708 53.050 0.004 0.000 0.696 130 N CB -1.273 37.225 38.487 0.018 0.000 0.979 130 N HN 1.323 nan 8.380 nan 0.000 0.550 131 S N 0.376 116.112 115.700 0.060 0.000 2.548 131 S HA 0.148 4.689 4.470 0.119 0.000 0.277 131 S C 0.523 175.211 174.600 0.146 0.000 1.315 131 S CA -0.536 57.735 58.200 0.118 0.000 1.050 131 S CB 0.591 63.873 63.200 0.136 0.000 0.918 131 S HN 0.356 nan 8.310 nan 0.000 0.497 132 N N 3.075 121.887 118.700 0.187 0.000 2.315 132 N HA -0.063 4.748 4.740 0.119 0.000 0.270 132 N C -0.807 174.911 175.510 0.347 0.000 1.329 132 N CA 0.223 53.414 53.050 0.235 0.000 0.860 132 N CB -0.021 38.585 38.487 0.198 0.000 1.095 132 N HN 0.501 nan 8.380 nan 0.000 0.487 133 L N 6.826 128.242 121.223 0.322 0.000 2.371 133 L HA 0.442 4.854 4.340 0.119 0.000 0.262 133 L C -1.002 176.248 176.870 0.635 0.000 1.054 133 L CA -0.776 54.300 54.840 0.394 0.000 0.924 133 L CB -0.423 41.714 42.059 0.130 0.000 1.295 133 L HN 0.428 nan 8.230 nan 0.000 0.441 134 F N 3.921 124.176 119.950 0.508 0.000 2.450 134 F HA 0.385 4.987 4.527 0.124 0.000 0.339 134 F C -0.736 175.243 175.800 0.298 0.000 1.146 134 F CA -0.131 58.108 58.000 0.398 0.000 1.267 134 F CB 0.667 39.920 39.000 0.423 0.000 1.178 134 F HN 0.593 nan 8.300 nan 0.000 0.585 135 W N 6.705 127.125 121.300 -1.467 0.000 2.318 135 W HA 0.632 5.357 4.660 0.108 0.000 0.315 135 W C -1.124 174.369 176.519 -1.711 0.000 1.033 135 W CA -1.636 54.702 57.345 -1.679 0.000 1.275 135 W CB 1.046 29.358 29.460 -1.915 0.000 1.250 135 W HN 0.741 nan 8.180 nan 0.000 0.421 136 A N 5.599 127.683 122.820 -1.226 0.000 3.063 136 A HA 0.091 4.482 4.320 0.119 0.000 0.263 136 A C 1.455 178.569 177.584 -0.783 0.000 1.736 136 A CA 0.151 51.778 52.037 -0.682 0.000 1.408 136 A CB -0.600 18.353 19.000 -0.079 0.000 1.108 136 A HN 0.887 nan 8.150 nan 0.000 0.621 137 E N 1.302 120.682 120.200 -1.365 0.000 2.012 137 E HA -0.249 4.172 4.350 0.119 0.000 0.197 137 E C 2.029 178.323 176.600 -0.509 0.000 1.007 137 E CA 1.518 57.124 56.400 -1.323 0.000 0.816 137 E CB -0.105 28.581 29.700 -1.690 0.000 0.762 137 E HN 0.728 nan 8.360 nan 0.000 0.451 138 R N -0.727 119.579 120.500 -0.323 0.000 2.092 138 R HA -0.146 4.266 4.340 0.119 0.000 0.231 138 R C 2.355 178.690 176.300 0.058 0.000 1.119 138 R CA 1.456 57.501 56.100 -0.092 0.000 0.970 138 R CB -0.384 29.902 30.300 -0.023 0.000 0.864 138 R HN 0.277 nan 8.270 nan 0.000 0.440 139 F N 0.488 120.413 119.950 -0.041 0.000 2.163 139 F HA 0.062 4.665 4.527 0.126 0.000 0.297 139 F C 1.994 177.849 175.800 0.093 0.000 1.094 139 F CA 1.663 59.695 58.000 0.054 0.000 1.290 139 F CB -0.566 38.392 39.000 -0.069 0.000 1.017 139 F HN 0.090 nan 8.300 nan 0.000 0.483 140 G N 0.551 109.405 108.800 0.090 0.000 2.446 140 G HA2 -0.268 3.764 3.960 0.119 0.000 0.217 140 G HA3 -0.268 3.764 3.960 0.119 0.000 0.217 140 G C 1.709 176.582 174.900 -0.045 0.000 1.168 140 G CA 1.058 46.180 45.100 0.037 0.000 0.771 140 G HN 0.330 nan 8.290 nan 0.000 0.551 141 K N -0.139 120.222 120.400 -0.065 0.000 1.967 141 K HA -0.042 4.350 4.320 0.119 0.000 0.212 141 K C 2.591 179.110 176.600 -0.136 0.000 1.044 141 K CA 1.168 57.409 56.287 -0.077 0.000 0.942 141 K CB -0.262 32.194 32.500 -0.074 0.000 0.726 141 K HN 0.100 nan 8.250 nan 0.000 0.440 142 Q N -0.323 119.368 119.800 -0.182 0.000 2.439 142 Q HA -0.088 4.324 4.340 0.119 0.000 0.211 142 Q C 1.401 176.982 176.000 -0.697 0.000 0.978 142 Q CA 1.403 56.968 55.803 -0.397 0.000 0.897 142 Q CB 0.026 28.474 28.738 -0.484 0.000 0.956 142 Q HN 0.360 nan 8.270 nan 0.000 0.483 143 F N -2.167 117.538 119.950 -0.408 0.000 2.784 143 F HA 0.198 4.798 4.527 0.122 0.000 0.316 143 F C 1.571 177.187 175.800 -0.306 0.000 1.026 143 F CA 0.052 57.759 58.000 -0.489 0.000 1.188 143 F CB 0.582 38.969 39.000 -1.021 0.000 0.999 143 F HN -0.121 nan 8.300 nan 0.000 0.605 144 L N -1.151 120.029 121.223 -0.072 0.000 2.920 144 L HA 0.431 4.843 4.340 0.119 0.000 0.257 144 L C 1.345 178.229 176.870 0.023 0.000 1.150 144 L CA 0.489 55.351 54.840 0.037 0.000 0.959 144 L CB 0.654 42.752 42.059 0.065 0.000 1.321 144 L HN 0.195 nan 8.230 nan 0.000 0.555 145 G N 1.226 110.017 108.800 -0.015 0.000 2.176 145 G HA2 -0.285 3.746 3.960 0.119 0.000 0.252 145 G HA3 -0.285 3.746 3.960 0.119 0.000 0.252 145 G C 0.079 174.993 174.900 0.023 0.000 1.024 145 G CA 0.244 45.341 45.100 -0.005 0.000 0.755 145 G HN 0.235 nan 8.290 nan 0.000 0.507 146 M N 0.180 119.802 119.600 0.036 0.000 2.363 146 M HA 0.397 4.948 4.480 0.119 0.000 0.343 146 M C 1.127 177.487 176.300 0.101 0.000 1.165 146 M CA -0.618 54.728 55.300 0.078 0.000 1.046 146 M CB 1.352 34.013 32.600 0.102 0.000 1.648 146 M HN 0.211 nan 8.290 nan 0.000 0.452 147 N N -0.384 118.407 118.700 0.151 0.000 2.197 147 N HA 0.036 4.848 4.740 0.119 0.000 0.201 147 N C -0.497 175.233 175.510 0.368 0.000 1.148 147 N CA 0.124 53.309 53.050 0.224 0.000 0.883 147 N CB 0.411 39.008 38.487 0.185 0.000 1.012 147 N HN 0.571 nan 8.380 nan 0.000 0.507 148 D N 0.268 120.861 120.400 0.322 0.000 2.879 148 D HA 0.190 4.901 4.640 0.119 0.000 0.351 148 D C -1.517 175.075 176.300 0.486 0.000 1.239 148 D CA -0.474 53.781 54.000 0.426 0.000 0.771 148 D CB -0.040 40.954 40.800 0.325 0.000 1.176 148 D HN 0.125 nan 8.370 nan 0.000 0.496 149 L N 1.366 122.809 121.223 0.368 0.000 2.282 149 L HA 0.698 5.110 4.340 0.119 0.000 0.288 149 L C -1.489 175.530 176.870 0.248 0.000 1.033 149 L CA -0.263 54.768 54.840 0.319 0.000 0.807 149 L CB 0.531 42.710 42.059 0.200 0.000 1.209 149 L HN 0.007 nan 8.230 nan 0.000 0.423 150 W N 3.954 125.402 121.300 0.247 0.000 2.799 150 W HA 0.747 5.467 4.660 0.100 0.000 0.349 150 W C -1.007 175.626 176.519 0.190 0.000 1.100 150 W CA -0.676 56.822 57.345 0.254 0.000 1.174 150 W CB 2.050 31.737 29.460 0.378 0.000 1.427 150 W HN 0.210 nan 8.180 nan 0.000 0.547 151 V N 2.507 122.677 119.914 0.428 0.000 2.487 151 V HA 0.347 4.538 4.120 0.119 0.000 0.298 151 V C -0.573 175.637 176.094 0.193 0.000 1.028 151 V CA -1.291 61.133 62.300 0.207 0.000 0.860 151 V CB 1.563 33.428 31.823 0.069 0.000 0.991 151 V HN 0.299 nan 8.190 nan 0.000 0.427 152 K N 3.359 123.817 120.400 0.098 0.000 2.299 152 K HA 0.327 4.718 4.320 0.119 0.000 0.268 152 K C 0.230 176.862 176.600 0.053 0.000 1.075 152 K CA -0.158 56.226 56.287 0.162 0.000 0.936 152 K CB -0.017 32.615 32.500 0.219 0.000 1.228 152 K HN 0.657 nan 8.250 nan 0.000 0.454 153 H N 4.453 123.640 119.070 0.195 0.000 3.680 153 H HA -0.007 4.634 4.556 0.141 0.000 0.204 153 H C 0.428 175.861 175.328 0.175 0.000 1.738 153 H CA 0.059 56.196 56.048 0.149 0.000 1.409 153 H CB -0.408 29.421 29.762 0.112 0.000 1.730 153 H HN 0.633 nan 8.280 nan 0.000 0.684 154 C N 0.192 119.647 119.300 0.258 0.000 2.430 154 C HA -0.066 4.465 4.460 0.119 0.000 0.288 154 C C 2.650 177.823 174.990 0.306 0.000 1.448 154 C CA 0.935 60.141 59.018 0.314 0.000 1.784 154 C CB -1.156 26.858 27.740 0.458 0.000 1.776 154 C HN 0.810 nan 8.230 nan 0.000 0.547 155 G N 0.056 109.027 108.800 0.286 0.000 2.623 155 G HA2 0.103 4.134 3.960 0.119 0.000 0.214 155 G HA3 0.103 4.134 3.960 0.119 0.000 0.214 155 G C 0.672 175.772 174.900 0.333 0.000 1.138 155 G CA 0.031 45.310 45.100 0.298 0.000 0.794 155 G HN 0.587 nan 8.290 nan 0.000 0.535 156 I N 2.898 123.657 120.570 0.316 0.000 2.227 156 I HA 0.237 4.478 4.170 0.119 0.000 0.297 156 I C 0.227 176.480 176.117 0.227 0.000 1.173 156 I CA -0.228 61.257 61.300 0.308 0.000 1.356 156 I CB -0.130 38.011 38.000 0.234 0.000 1.485 156 I HN 0.148 nan 8.210 nan 0.000 0.604 157 S N 1.160 116.987 115.700 0.212 0.000 2.705 157 S HA 0.258 4.799 4.470 0.119 0.000 0.280 157 S C 0.709 175.416 174.600 0.180 0.000 1.174 157 S CA -0.746 57.572 58.200 0.196 0.000 0.823 157 S CB 1.457 64.780 63.200 0.205 0.000 1.162 157 S HN 0.536 nan 8.310 nan 0.000 0.487 158 H N 0.375 119.497 119.070 0.086 0.000 2.466 158 H HA -0.030 4.590 4.556 0.107 0.000 0.297 158 H C 1.461 176.804 175.328 0.025 0.000 1.113 158 H CA 2.748 58.820 56.048 0.041 0.000 1.273 158 H CB -0.148 29.627 29.762 0.021 0.000 1.371 158 H HN 0.601 nan 8.280 nan 0.000 0.528 159 T N -2.338 112.266 114.554 0.083 0.000 3.000 159 T HA 0.262 4.684 4.350 0.119 0.000 0.248 159 T C 1.200 175.933 174.700 0.054 0.000 1.034 159 T CA 0.658 62.785 62.100 0.044 0.000 1.060 159 T CB 0.459 69.411 68.868 0.140 0.000 0.983 159 T HN 0.632 nan 8.240 nan 0.000 0.482 160 G N 1.657 110.520 108.800 0.106 0.000 2.168 160 G HA2 -0.130 3.901 3.960 0.119 0.000 0.197 160 G HA3 -0.130 3.901 3.960 0.119 0.000 0.197 160 G C 0.173 175.198 174.900 0.209 0.000 0.997 160 G CA 0.214 45.397 45.100 0.138 0.000 0.658 160 G HN 1.077 nan 8.290 nan 0.000 0.513 161 S N -1.061 114.769 115.700 0.217 0.000 2.611 161 S HA 0.723 5.264 4.470 0.119 0.000 0.268 161 S C -0.243 174.528 174.600 0.285 0.000 1.156 161 S CA -0.375 57.986 58.200 0.269 0.000 0.817 161 S CB 1.932 65.289 63.200 0.262 0.000 1.122 161 S HN 1.532 nan 8.310 nan 0.000 0.466 165 L N 1.195 122.210 121.223 -0.346 0.000 2.017 165 L HA 0.018 4.429 4.340 0.119 0.000 0.208 165 L C 2.532 179.128 176.870 -0.457 0.000 1.073 165 L CA 2.168 56.731 54.840 -0.461 0.000 0.745 165 L CB -0.667 41.033 42.059 -0.597 0.000 0.894 165 L HN 0.139 nan 8.230 nan 0.000 0.432 166 G N -0.239 108.312 108.800 -0.416 0.000 2.433 166 G HA2 -0.231 3.800 3.960 0.119 0.000 0.216 166 G HA3 -0.231 3.800 3.960 0.119 0.000 0.216 166 G C 1.550 176.312 174.900 -0.231 0.000 1.186 166 G CA 0.495 45.430 45.100 -0.275 0.000 0.779 166 G HN 0.098 nan 8.290 nan 0.000 0.543 167 M N 0.890 120.335 119.600 -0.258 0.000 2.358 167 M HA -0.018 4.533 4.480 0.119 0.000 0.264 167 M C 2.554 178.561 176.300 -0.488 0.000 1.064 167 M CA 1.311 56.441 55.300 -0.285 0.000 1.093 167 M CB -1.522 30.962 32.600 -0.193 0.000 1.401 167 M HN 0.311 nan 8.290 nan 0.000 0.440 168 T N 0.508 114.662 114.554 -0.667 0.000 2.777 168 T HA -0.056 4.366 4.350 0.119 0.000 0.266 168 T C 1.897 176.599 174.700 0.004 0.000 1.040 168 T CA 1.190 62.987 62.100 -0.505 0.000 1.141 168 T CB 0.025 68.691 68.868 -0.338 0.000 0.868 168 T HN 0.138 nan 8.240 nan 0.000 0.444 169 V N 1.802 121.679 119.914 -0.062 0.000 2.244 169 V HA -0.062 4.129 4.120 0.119 0.000 0.244 169 V C 2.577 178.722 176.094 0.086 0.000 1.042 169 V CA 1.985 64.352 62.300 0.112 0.000 1.006 169 V CB -0.850 30.928 31.823 -0.075 0.000 0.641 169 V HN 0.532 nan 8.190 nan 0.000 0.446 170 L N 0.091 121.316 121.223 0.003 0.000 2.013 170 L HA -0.201 4.211 4.340 0.119 0.000 0.212 170 L C 2.322 179.174 176.870 -0.030 0.000 1.073 170 L CA 1.962 56.808 54.840 0.011 0.000 0.753 170 L CB -0.254 41.840 42.059 0.058 0.000 0.890 170 L HN 0.190 nan 8.230 nan 0.000 0.432 171 V N -0.638 119.263 119.914 -0.022 0.000 2.759 171 V HA -0.197 3.994 4.120 0.119 0.000 0.256 171 V C 2.511 178.601 176.094 -0.006 0.000 1.080 171 V CA 1.634 63.931 62.300 -0.005 0.000 1.101 171 V CB -0.138 31.719 31.823 0.057 0.000 0.698 171 V HN 0.459 nan 8.190 nan 0.000 0.477 172 S N -0.420 115.293 115.700 0.021 0.000 2.345 172 S HA -0.226 4.315 4.470 0.119 0.000 0.219 172 S C 1.993 176.572 174.600 -0.036 0.000 1.031 172 S CA 1.485 59.677 58.200 -0.012 0.000 0.984 172 S CB -0.297 62.887 63.200 -0.028 0.000 0.874 172 S HN 0.566 nan 8.310 nan 0.000 0.451 173 Q N 1.591 121.383 119.800 -0.014 0.000 2.077 173 Q HA -0.100 4.311 4.340 0.119 0.000 0.206 173 Q C 2.007 177.947 176.000 -0.101 0.000 0.989 173 Q CA 1.884 57.661 55.803 -0.043 0.000 0.853 173 Q CB -0.832 27.889 28.738 -0.028 0.000 0.907 173 Q HN 0.338 nan 8.270 nan 0.000 0.418 174 V N 1.204 121.017 119.914 -0.169 0.000 2.287 174 V HA -0.271 3.921 4.120 0.119 0.000 0.248 174 V C 2.211 178.245 176.094 -0.099 0.000 1.053 174 V CA 1.996 64.173 62.300 -0.206 0.000 1.027 174 V CB -0.973 30.679 31.823 -0.284 0.000 0.646 174 V HN 0.504 nan 8.190 nan 0.000 0.447 175 N N 0.344 119.006 118.700 -0.064 0.000 2.205 175 N HA -0.221 4.590 4.740 0.119 0.000 0.186 175 N C 1.971 177.455 175.510 -0.043 0.000 1.015 175 N CA 1.700 54.725 53.050 -0.041 0.000 0.862 175 N CB -0.314 38.156 38.487 -0.030 0.000 0.986 175 N HN 0.470 nan 8.380 nan 0.000 0.429 176 R N 0.120 120.590 120.500 -0.050 0.000 2.066 176 R HA -0.040 4.371 4.340 0.119 0.000 0.232 176 R C 2.022 178.304 176.300 -0.031 0.000 1.131 176 R CA 1.194 57.269 56.100 -0.041 0.000 0.955 176 R CB -0.329 29.947 30.300 -0.040 0.000 0.851 176 R HN 0.271 nan 8.270 nan 0.000 0.432 177 L N 0.231 121.432 121.223 -0.036 0.000 2.093 177 L HA -0.109 4.302 4.340 0.119 0.000 0.208 177 L C 2.949 179.809 176.870 -0.015 0.000 1.085 177 L CA 1.423 56.250 54.840 -0.021 0.000 0.755 177 L CB -0.503 41.540 42.059 -0.028 0.000 0.904 177 L HN 0.271 nan 8.230 nan 0.000 0.435 178 R N 0.920 121.406 120.500 -0.023 0.000 2.070 178 R HA -0.175 4.236 4.340 0.119 0.000 0.233 178 R C 2.270 178.562 176.300 -0.013 0.000 1.137 178 R CA 1.573 57.665 56.100 -0.014 0.000 0.945 178 R CB -0.034 30.256 30.300 -0.015 0.000 0.845 178 R HN 0.241 nan 8.270 nan 0.000 0.430 179 K N -0.135 120.254 120.400 -0.020 0.000 2.280 179 K HA -0.096 4.295 4.320 0.119 0.000 0.202 179 K C 1.618 178.209 176.600 -0.014 0.000 1.047 179 K CA 1.187 57.463 56.287 -0.019 0.000 0.942 179 K CB -0.015 32.470 32.500 -0.027 0.000 0.739 179 K HN 0.304 nan 8.250 nan 0.000 0.457 180 M N 0.858 120.452 119.600 -0.010 0.000 2.639 180 M HA 0.007 4.559 4.480 0.119 0.000 0.220 180 M C 0.431 176.730 176.300 -0.001 0.000 1.155 180 M CA 0.536 55.834 55.300 -0.005 0.000 1.003 180 M CB -0.046 32.553 32.600 -0.001 0.000 1.725 180 M HN 0.072 nan 8.290 nan 0.000 0.489 181 K N 0.607 121.006 120.400 -0.002 0.000 3.426 181 K HA -0.224 4.167 4.320 0.119 0.000 0.315 181 K C 0.122 176.726 176.600 0.007 0.000 1.293 181 K CA 0.770 57.058 56.287 0.001 0.000 0.955 181 K CB -0.590 31.910 32.500 0.001 0.000 1.238 181 K HN 0.298 nan 8.250 nan 0.000 0.441 182 R N 1.586 122.091 120.500 0.008 0.000 2.738 182 R HA 0.201 4.612 4.340 0.119 0.000 0.268 182 R C -2.445 173.867 176.300 0.020 0.000 1.062 182 R CA -1.133 54.977 56.100 0.016 0.000 1.158 182 R CB 0.370 30.679 30.300 0.016 0.000 1.046 182 R HN 0.037 nan 8.270 nan 0.000 0.493 183 P HA 0.249 nan 4.420 nan 0.000 0.298 183 P C -1.451 175.879 177.300 0.049 0.000 1.365 183 P CA -0.385 62.735 63.100 0.033 0.000 0.835 183 P CB 1.362 33.081 31.700 0.033 0.000 0.948 184 V N 4.515 124.455 119.914 0.044 0.000 2.637 184 V HA 0.026 4.217 4.120 0.119 0.000 0.274 184 V C 1.092 177.214 176.094 0.046 0.000 1.004 184 V CA -0.369 61.968 62.300 0.061 0.000 0.894 184 V CB 1.701 33.554 31.823 0.049 0.000 1.046 184 V HN 0.172 nan 8.190 nan 0.000 0.467 185 V N 2.681 122.626 119.914 0.051 0.000 2.871 185 V HA 0.385 4.576 4.120 0.119 0.000 0.256 185 V C 1.263 177.379 176.094 0.037 0.000 1.082 185 V CA 1.864 64.184 62.300 0.033 0.000 1.105 185 V CB -0.110 31.729 31.823 0.026 0.000 0.713 185 V HN 0.949 nan 8.190 nan 0.000 0.473 186 G N -1.369 107.471 108.800 0.067 0.000 2.430 186 G HA2 0.478 4.509 3.960 0.119 0.000 0.300 186 G HA3 0.478 4.509 3.960 0.119 0.000 0.300 186 G C -1.973 173.008 174.900 0.135 0.000 1.330 186 G CA -0.357 44.789 45.100 0.076 0.000 0.813 186 G HN -0.143 nan 8.290 nan 0.000 0.487 187 V N 0.197 120.195 119.914 0.140 0.000 2.495 187 V HA 0.810 5.001 4.120 0.119 0.000 0.298 187 V C 0.794 177.004 176.094 0.194 0.000 1.031 187 V CA 0.151 62.574 62.300 0.205 0.000 0.871 187 V CB 1.368 33.303 31.823 0.188 0.000 0.988 187 V HN 1.265 nan 8.190 nan 0.000 0.432 188 G N 1.657 110.612 108.800 0.258 0.000 2.454 188 G HA2 0.650 4.681 3.960 0.119 0.000 0.329 188 G HA3 0.650 4.681 3.960 0.119 0.000 0.329 188 G C -1.103 173.957 174.900 0.267 0.000 1.177 188 G CA -0.494 44.790 45.100 0.307 0.000 0.951 188 G HN 0.957 nan 8.290 nan 0.000 0.485 189 C N -0.316 119.151 119.300 0.279 0.000 3.285 189 C HA 0.770 5.302 4.460 0.119 0.000 0.325 189 C C 0.057 175.205 174.990 0.262 0.000 1.304 189 C CA 0.262 59.411 59.018 0.218 0.000 1.319 189 C CB 1.132 28.964 27.740 0.153 0.000 1.640 189 C HN 1.424 nan 8.230 nan 0.000 0.477 190 A N 2.439 125.382 122.820 0.205 0.000 2.663 190 A HA 0.637 5.029 4.320 0.119 0.000 0.273 190 A C -0.066 177.647 177.584 0.215 0.000 0.932 190 A CA 0.336 52.505 52.037 0.220 0.000 1.055 190 A CB -0.091 19.009 19.000 0.166 0.000 1.206 190 A HN 1.270 nan 8.150 nan 0.000 0.485 191 S N -0.125 115.674 115.700 0.165 0.000 2.503 191 S HA 0.559 5.100 4.470 0.119 0.000 0.301 191 S C 0.766 175.430 174.600 0.107 0.000 1.087 191 S CA 0.412 58.694 58.200 0.137 0.000 1.042 191 S CB 1.299 64.572 63.200 0.122 0.000 1.043 191 S HN 0.747 nan 8.310 nan 0.000 0.489 192 T N 1.031 115.639 114.554 0.091 0.000 3.174 192 T HA 0.501 4.923 4.350 0.119 0.000 0.269 192 T C 0.745 175.480 174.700 0.057 0.000 1.017 192 T CA 0.028 62.167 62.100 0.066 0.000 0.899 192 T CB 0.132 69.034 68.868 0.056 0.000 1.077 192 T HN 0.655 nan 8.240 nan 0.000 0.552 193 G N 0.863 109.706 108.800 0.072 0.000 3.175 193 G HA2 0.417 4.448 3.960 0.119 0.000 0.153 193 G HA3 0.417 4.448 3.960 0.119 0.000 0.153 193 G C 0.024 174.973 174.900 0.081 0.000 1.216 193 G CA -0.351 44.793 45.100 0.074 0.000 0.943 193 G HN 0.111 nan 8.290 nan 0.000 0.611 194 D N 0.019 120.481 120.400 0.104 0.000 2.144 194 D HA -0.053 4.659 4.640 0.119 0.000 0.199 194 D C 2.587 178.961 176.300 0.124 0.000 0.984 194 D CA 1.666 55.737 54.000 0.119 0.000 0.834 194 D CB -0.457 40.438 40.800 0.158 0.000 0.955 194 D HN 0.265 nan 8.370 nan 0.000 0.465 195 T N -0.125 114.504 114.554 0.124 0.000 2.746 195 T HA -0.153 4.269 4.350 0.119 0.000 0.267 195 T C 2.032 176.803 174.700 0.118 0.000 1.039 195 T CA 1.533 63.706 62.100 0.122 0.000 1.142 195 T CB -0.301 68.639 68.868 0.119 0.000 0.866 195 T HN 0.073 nan 8.240 nan 0.000 0.444 196 S N 0.820 116.585 115.700 0.108 0.000 2.368 196 S HA -0.051 4.491 4.470 0.119 0.000 0.225 196 S C 2.349 177.006 174.600 0.095 0.000 1.030 196 S CA 1.287 59.546 58.200 0.099 0.000 0.999 196 S CB -0.509 62.743 63.200 0.085 0.000 0.844 196 S HN 0.508 nan 8.310 nan 0.000 0.459 197 A N 1.505 124.379 122.820 0.089 0.000 1.858 197 A HA 0.212 4.603 4.320 0.119 0.000 0.216 197 A C 2.511 180.166 177.584 0.119 0.000 1.190 197 A CA 1.914 53.999 52.037 0.080 0.000 0.617 197 A CB -1.538 17.498 19.000 0.060 0.000 0.827 197 A HN 0.762 nan 8.150 nan 0.000 0.443 198 A N -0.629 122.283 122.820 0.154 0.000 1.877 198 A HA -0.048 4.343 4.320 0.119 0.000 0.216 198 A C 2.148 179.899 177.584 0.279 0.000 1.186 198 A CA 1.802 53.983 52.037 0.240 0.000 0.620 198 A CB -0.750 18.383 19.000 0.221 0.000 0.822 198 A HN 0.666 nan 8.150 nan 0.000 0.443 199 L N 0.189 121.527 121.223 0.192 0.000 2.013 199 L HA -0.160 4.252 4.340 0.119 0.000 0.212 199 L C 2.523 179.499 176.870 0.177 0.000 1.073 199 L CA 2.686 57.634 54.840 0.179 0.000 0.753 199 L CB -0.768 41.379 42.059 0.146 0.000 0.890 199 L HN 0.304 nan 8.230 nan 0.000 0.432 200 S N -0.545 115.237 115.700 0.138 0.000 2.423 200 S HA -0.088 4.453 4.470 0.119 0.000 0.231 200 S C 1.988 176.650 174.600 0.102 0.000 1.014 200 S CA 0.845 59.109 58.200 0.106 0.000 0.965 200 S CB -0.475 62.768 63.200 0.072 0.000 0.785 200 S HN 0.678 nan 8.310 nan 0.000 0.495 201 A N 0.971 123.861 122.820 0.117 0.000 1.825 201 A HA -0.064 4.327 4.320 0.119 0.000 0.214 201 A C 1.816 179.427 177.584 0.045 0.000 1.206 201 A CA 1.403 53.479 52.037 0.066 0.000 0.609 201 A CB -1.235 17.802 19.000 0.061 0.000 0.851 201 A HN 0.488 nan 8.150 nan 0.000 0.445 202 Y N -0.111 120.250 120.300 0.102 0.000 2.114 202 Y HA -0.332 4.284 4.550 0.111 0.000 0.282 202 Y C 2.970 178.905 175.900 0.057 0.000 1.165 202 Y CA 1.509 59.652 58.100 0.072 0.000 1.148 202 Y CB -1.089 37.407 38.460 0.060 0.000 0.972 202 Y HN 0.396 nan 8.280 nan 0.000 0.504 203 C N -0.515 118.905 119.300 0.200 0.000 2.413 203 C HA -0.238 4.293 4.460 0.119 0.000 0.277 203 C C 3.006 178.045 174.990 0.081 0.000 1.265 203 C CA 0.992 60.083 59.018 0.121 0.000 1.752 203 C CB -1.616 26.186 27.740 0.103 0.000 1.998 203 C HN 0.644 nan 8.230 nan 0.000 0.489 204 A N 1.231 124.093 122.820 0.071 0.000 1.930 204 A HA -0.145 4.246 4.320 0.119 0.000 0.217 204 A C 2.304 179.908 177.584 0.033 0.000 1.175 204 A CA 2.224 54.287 52.037 0.045 0.000 0.627 204 A CB -0.889 18.133 19.000 0.037 0.000 0.815 204 A HN 0.715 nan 8.150 nan 0.000 0.443 205 S N 0.221 115.939 115.700 0.030 0.000 2.383 205 S HA -0.020 4.521 4.470 0.119 0.000 0.229 205 S C 1.920 176.531 174.600 0.018 0.000 1.030 205 S CA 1.475 59.685 58.200 0.016 0.000 1.002 205 S CB -0.562 62.634 63.200 -0.007 0.000 0.829 205 S HN 0.944 nan 8.310 nan 0.000 0.467 206 A N 0.550 123.392 122.820 0.036 0.000 2.132 206 A HA 0.561 4.952 4.320 0.119 0.000 0.213 206 A C 1.813 179.402 177.584 0.007 0.000 1.154 206 A CA 0.707 52.755 52.037 0.019 0.000 0.753 206 A CB -0.915 18.106 19.000 0.035 0.000 0.826 206 A HN 1.645 nan 8.150 nan 0.000 0.469 207 G N -0.952 107.857 108.800 0.015 0.000 2.131 207 G HA2 -0.182 3.849 3.960 0.119 0.000 0.223 207 G HA3 -0.182 3.849 3.960 0.119 0.000 0.223 207 G C 0.014 174.920 174.900 0.010 0.000 0.990 207 G CA 0.134 45.238 45.100 0.007 0.000 0.671 207 G HN 0.429 nan 8.290 nan 0.000 0.521 208 I N 1.615 122.198 120.570 0.022 0.000 2.342 208 I HA 0.291 4.532 4.170 0.119 0.000 0.291 208 I C -1.791 174.344 176.117 0.031 0.000 1.010 208 I CA -2.332 58.983 61.300 0.024 0.000 1.308 208 I CB 1.394 39.413 38.000 0.032 0.000 1.400 208 I HN -0.133 nan 8.210 nan 0.000 0.488 209 P HA 0.021 nan 4.420 nan 0.000 0.269 209 P C -0.751 176.574 177.300 0.043 0.000 1.209 209 P CA -0.081 63.031 63.100 0.019 0.000 0.776 209 P CB 0.664 32.358 31.700 -0.009 0.000 0.876 210 S N 2.246 117.975 115.700 0.049 0.000 2.594 210 S HA 0.633 5.174 4.470 0.119 0.000 0.296 210 S C -0.939 173.686 174.600 0.041 0.000 1.124 210 S CA -0.693 57.543 58.200 0.060 0.000 1.011 210 S CB -0.007 63.235 63.200 0.069 0.000 1.016 210 S HN 0.203 nan 8.310 nan 0.000 0.485 211 I N 4.321 124.888 120.570 -0.005 0.000 2.433 211 I HA 0.509 4.750 4.170 0.119 0.000 0.292 211 I C -0.793 175.168 176.117 -0.260 0.000 1.001 211 I CA -1.042 60.173 61.300 -0.141 0.000 1.119 211 I CB 2.119 39.967 38.000 -0.253 0.000 1.289 211 I HN 0.278 nan 8.210 nan 0.000 0.438 212 V N 6.299 126.045 119.914 -0.280 0.000 2.417 212 V HA 0.421 4.612 4.120 0.119 0.000 0.291 212 V C -0.688 175.237 176.094 -0.282 0.000 1.024 212 V CA -0.501 61.696 62.300 -0.171 0.000 0.861 212 V CB 1.490 33.279 31.823 -0.056 0.000 0.985 212 V HN 0.377 nan 8.190 nan 0.000 0.436 213 F N 5.592 125.569 119.950 0.045 0.000 2.426 213 F HA 0.725 5.323 4.527 0.119 0.000 0.348 213 F C -0.066 175.749 175.800 0.025 0.000 1.124 213 F CA -0.465 57.550 58.000 0.024 0.000 1.008 213 F CB 1.300 40.300 39.000 0.000 0.000 1.139 213 F HN 0.158 nan 8.300 nan 0.000 0.452 214 L N 4.561 125.895 121.223 0.186 0.000 2.409 214 L HA 0.551 4.962 4.340 0.119 0.000 0.262 214 L C -2.654 174.286 176.870 0.116 0.000 0.992 214 L CA -2.363 52.565 54.840 0.146 0.000 0.817 214 L CB 2.944 45.065 42.059 0.103 0.000 1.350 214 L HN 0.280 nan 8.230 nan 0.000 0.411 215 P HA 0.089 nan 4.420 nan 0.000 0.271 215 P C 0.092 177.437 177.300 0.076 0.000 1.218 215 P CA -0.155 63.007 63.100 0.103 0.000 0.780 215 P CB 1.044 32.828 31.700 0.140 0.000 0.901 216 A N 3.652 126.504 122.820 0.052 0.000 2.024 216 A HA -0.209 4.182 4.320 0.119 0.000 0.220 216 A C 1.543 179.147 177.584 0.033 0.000 1.164 216 A CA 1.795 53.851 52.037 0.033 0.000 0.643 216 A CB -1.462 17.553 19.000 0.024 0.000 0.806 216 A HN 0.798 nan 8.150 nan 0.000 0.451 217 N N -1.951 116.774 118.700 0.042 0.000 2.501 217 N HA -0.014 4.798 4.740 0.119 0.000 0.195 217 N C 0.399 175.931 175.510 0.038 0.000 1.213 217 N CA 0.133 53.204 53.050 0.036 0.000 0.864 217 N CB 0.164 38.673 38.487 0.036 0.000 0.999 217 N HN 0.096 nan 8.380 nan 0.000 0.454 218 K N 0.638 121.066 120.400 0.047 0.000 2.501 218 K HA 0.249 4.640 4.320 0.119 0.000 0.204 218 K C -0.170 176.452 176.600 0.037 0.000 1.067 218 K CA -0.396 55.919 56.287 0.047 0.000 1.060 218 K CB 0.851 33.397 32.500 0.076 0.000 0.873 218 K HN 0.200 nan 8.250 nan 0.000 0.540 219 I N 1.084 121.669 120.570 0.025 0.000 2.581 219 I HA 0.176 4.418 4.170 0.119 0.000 0.288 219 I C 0.380 176.502 176.117 0.008 0.000 1.047 219 I CA -0.105 61.202 61.300 0.012 0.000 1.374 219 I CB 1.313 39.313 38.000 0.001 0.000 1.423 219 I HN -0.092 nan 8.210 nan 0.000 0.549 220 S N 5.861 121.563 115.700 0.002 0.000 2.550 220 S HA 0.233 4.775 4.470 0.119 0.000 0.274 220 S C 0.639 175.236 174.600 -0.006 0.000 1.110 220 S CA -0.597 57.603 58.200 0.000 0.000 1.013 220 S CB 0.643 63.845 63.200 0.004 0.000 1.152 220 S HN 0.449 nan 8.310 nan 0.000 0.450 221 M N 3.045 122.639 119.600 -0.010 0.000 2.149 221 M HA -0.074 4.477 4.480 0.119 0.000 0.261 221 M C 2.349 178.640 176.300 -0.014 0.000 1.064 221 M CA 2.185 57.476 55.300 -0.014 0.000 1.102 221 M CB -1.888 30.703 32.600 -0.015 0.000 1.369 221 M HN 0.822 nan 8.290 nan 0.000 0.408 222 A N 0.239 123.051 122.820 -0.012 0.000 1.877 222 A HA -0.202 4.189 4.320 0.119 0.000 0.216 222 A C 2.088 179.661 177.584 -0.019 0.000 1.186 222 A CA 1.590 53.618 52.037 -0.016 0.000 0.620 222 A CB -0.750 18.243 19.000 -0.012 0.000 0.822 222 A HN 0.636 nan 8.150 nan 0.000 0.443 223 Q N -0.801 118.992 119.800 -0.012 0.000 2.297 223 Q HA 0.100 4.512 4.340 0.119 0.000 0.204 223 Q C 1.082 177.078 176.000 -0.006 0.000 0.962 223 Q CA 0.744 56.541 55.803 -0.010 0.000 0.879 223 Q CB -0.111 28.628 28.738 0.002 0.000 0.947 223 Q HN 0.623 nan 8.270 nan 0.000 0.462 224 L N 0.094 121.313 121.223 -0.007 0.000 2.741 224 L HA 0.086 4.498 4.340 0.119 0.000 0.237 224 L C 1.700 178.563 176.870 -0.012 0.000 1.178 224 L CA -0.244 54.593 54.840 -0.005 0.000 0.973 224 L CB 0.362 42.415 42.059 -0.009 0.000 1.255 224 L HN 0.050 nan 8.230 nan 0.000 0.498 225 V N 0.340 120.244 119.914 -0.017 0.000 2.324 225 V HA -0.348 3.844 4.120 0.119 0.000 0.250 225 V C 2.265 178.346 176.094 -0.021 0.000 1.060 225 V CA 2.172 64.459 62.300 -0.022 0.000 1.042 225 V CB -0.001 31.806 31.823 -0.027 0.000 0.650 225 V HN 0.639 nan 8.190 nan 0.000 0.450 226 Q N 0.177 119.966 119.800 -0.018 0.000 1.990 226 Q HA -0.103 4.308 4.340 0.119 0.000 0.200 226 Q C 0.121 176.119 176.000 -0.003 0.000 0.980 226 Q CA 1.975 57.768 55.803 -0.017 0.000 0.832 226 Q CB -1.521 27.208 28.738 -0.014 0.000 0.897 226 Q HN 0.563 nan 8.270 nan 0.000 0.427 227 P HA -0.171 nan 4.420 nan 0.000 0.215 227 P C 1.422 178.724 177.300 0.004 0.000 1.153 227 P CA 1.322 64.431 63.100 0.015 0.000 0.853 227 P CB -0.203 31.508 31.700 0.018 0.000 0.788 228 I N -0.006 120.559 120.570 -0.009 0.000 2.118 228 I HA -0.285 3.956 4.170 0.119 0.000 0.241 228 I C 2.526 178.638 176.117 -0.008 0.000 1.070 228 I CA 1.832 63.123 61.300 -0.015 0.000 1.327 228 I CB -0.983 37.003 38.000 -0.023 0.000 1.034 228 I HN -0.076 nan 8.210 nan 0.000 0.405 229 A N 0.739 123.552 122.820 -0.011 0.000 1.940 229 A HA -0.228 4.164 4.320 0.119 0.000 0.219 229 A C 1.796 179.377 177.584 -0.006 0.000 1.176 229 A CA 2.049 54.078 52.037 -0.013 0.000 0.631 229 A CB -1.051 17.935 19.000 -0.023 0.000 0.814 229 A HN 0.569 nan 8.150 nan 0.000 0.446 230 N N -0.850 117.851 118.700 0.000 0.000 2.434 230 N HA 0.306 5.118 4.740 0.119 0.000 0.196 230 N C 0.864 176.387 175.510 0.022 0.000 1.183 230 N CA 0.423 53.479 53.050 0.011 0.000 0.849 230 N CB 0.128 38.626 38.487 0.018 0.000 0.992 230 N HN 0.616 nan 8.380 nan 0.000 0.460 231 G N 0.073 108.886 108.800 0.021 0.000 2.143 231 G HA2 -0.307 3.724 3.960 0.119 0.000 0.249 231 G HA3 -0.307 3.724 3.960 0.119 0.000 0.249 231 G C 0.261 175.195 174.900 0.055 0.000 0.981 231 G CA 0.092 45.213 45.100 0.036 0.000 0.665 231 G HN 0.528 nan 8.290 nan 0.000 0.528 232 A N -0.421 122.427 122.820 0.046 0.000 2.425 232 A HA 0.619 5.010 4.320 0.119 0.000 0.242 232 A C -0.062 177.574 177.584 0.088 0.000 1.077 232 A CA 0.007 52.081 52.037 0.062 0.000 0.781 232 A CB 0.395 19.414 19.000 0.033 0.000 1.020 232 A HN 1.294 nan 8.150 nan 0.000 0.494 233 F N 2.942 122.850 119.950 -0.070 0.000 2.350 233 F HA 0.476 5.073 4.527 0.118 0.000 0.365 233 F C -0.295 175.428 175.800 -0.129 0.000 1.122 233 F CA -0.421 57.527 58.000 -0.087 0.000 1.139 233 F CB 0.818 39.761 39.000 -0.095 0.000 1.220 233 F HN 0.235 nan 8.300 nan 0.000 0.499 234 V N 7.857 127.550 119.914 -0.369 0.000 2.350 234 V HA 0.284 4.476 4.120 0.119 0.000 0.276 234 V C 0.036 175.887 176.094 -0.404 0.000 1.028 234 V CA -0.762 61.364 62.300 -0.288 0.000 0.860 234 V CB 1.239 32.957 31.823 -0.176 0.000 0.990 234 V HN 0.554 nan 8.190 nan 0.000 0.453 235 L N 3.992 125.036 121.223 -0.299 0.000 2.264 235 L HA 0.459 4.871 4.340 0.119 0.000 0.289 235 L C 0.489 177.313 176.870 -0.076 0.000 1.044 235 L CA 0.066 54.785 54.840 -0.202 0.000 0.807 235 L CB 1.702 43.712 42.059 -0.082 0.000 1.192 235 L HN 0.647 nan 8.230 nan 0.000 0.425 236 S N 5.351 121.010 115.700 -0.069 0.000 2.488 236 S HA 0.521 5.063 4.470 0.119 0.000 0.310 236 S C -0.279 174.325 174.600 0.006 0.000 1.093 236 S CA -0.622 57.565 58.200 -0.022 0.000 1.129 236 S CB -0.168 63.007 63.200 -0.042 0.000 0.989 236 S HN 0.399 nan 8.310 nan 0.000 0.479 237 I N 3.342 123.935 120.570 0.039 0.000 2.365 237 I HA 0.233 4.474 4.170 0.119 0.000 0.291 237 I C 0.243 176.384 176.117 0.039 0.000 1.004 237 I CA -0.695 60.634 61.300 0.049 0.000 1.311 237 I CB 1.038 39.084 38.000 0.076 0.000 1.401 237 I HN 0.450 nan 8.210 nan 0.000 0.491 238 D N 6.308 126.727 120.400 0.031 0.000 2.498 238 D HA 0.182 4.893 4.640 0.119 0.000 0.229 238 D C -0.338 175.977 176.300 0.025 0.000 1.188 238 D CA 0.328 54.344 54.000 0.026 0.000 1.028 238 D CB -0.031 40.782 40.800 0.021 0.000 1.087 238 D HN 0.782 nan 8.370 nan 0.000 0.510 239 T N -0.277 114.296 114.554 0.031 0.000 2.652 239 T HA 0.286 4.707 4.350 0.119 0.000 0.303 239 T C -0.708 174.021 174.700 0.048 0.000 1.738 239 T CA -1.170 60.948 62.100 0.029 0.000 0.969 239 T CB 0.812 69.688 68.868 0.014 0.000 1.778 239 T HN 0.115 nan 8.240 nan 0.000 0.494 240 D N -0.115 120.317 120.400 0.054 0.000 2.506 240 D HA 0.398 5.109 4.640 0.119 0.000 0.272 240 D C 1.057 177.435 176.300 0.129 0.000 1.214 240 D CA -1.283 52.776 54.000 0.097 0.000 1.067 240 D CB 0.099 40.953 40.800 0.090 0.000 1.117 240 D HN 0.365 nan 8.370 nan 0.000 0.578 241 F N 0.415 120.370 119.950 0.009 0.000 2.095 241 F HA -0.189 4.409 4.527 0.118 0.000 0.298 241 F C 1.677 177.474 175.800 -0.006 0.000 1.104 241 F CA 1.846 59.850 58.000 0.007 0.000 1.232 241 F CB -0.204 38.802 39.000 0.010 0.000 0.987 241 F HN 0.162 nan 8.300 nan 0.000 0.475 242 D N 0.022 120.462 120.400 0.066 0.000 2.126 242 D HA -0.197 4.514 4.640 0.119 0.000 0.190 242 D C 2.444 178.678 176.300 -0.110 0.000 1.001 242 D CA 1.699 55.675 54.000 -0.039 0.000 0.841 242 D CB -1.175 39.638 40.800 0.022 0.000 0.949 242 D HN 0.443 nan 8.370 nan 0.000 0.446 243 G N -0.144 108.617 108.800 -0.065 0.000 2.443 243 G HA2 -0.230 3.801 3.960 0.119 0.000 0.219 243 G HA3 -0.230 3.801 3.960 0.119 0.000 0.219 243 G C 1.861 176.694 174.900 -0.112 0.000 1.131 243 G CA 0.885 45.943 45.100 -0.070 0.000 0.775 243 G HN 0.415 nan 8.290 nan 0.000 0.547 244 C N 0.174 119.381 119.300 -0.155 0.000 2.486 244 C HA 0.160 4.691 4.460 0.119 0.000 0.279 244 C C 2.863 177.666 174.990 -0.312 0.000 1.302 244 C CA 0.924 59.830 59.018 -0.186 0.000 1.720 244 C CB -0.585 27.059 27.740 -0.160 0.000 2.030 244 C HN 0.381 nan 8.230 nan 0.000 0.490 245 M N 1.036 120.382 119.600 -0.422 0.000 2.132 245 M HA -0.096 4.456 4.480 0.119 0.000 0.263 245 M C 2.174 178.301 176.300 -0.289 0.000 1.065 245 M CA 1.627 56.680 55.300 -0.413 0.000 1.122 245 M CB -1.565 30.771 32.600 -0.439 0.000 1.365 245 M HN 0.508 nan 8.290 nan 0.000 0.411 246 K N 0.892 121.162 120.400 -0.216 0.000 2.001 246 K HA -0.183 4.209 4.320 0.119 0.000 0.214 246 K C 2.012 178.503 176.600 -0.182 0.000 1.050 246 K CA 1.502 57.692 56.287 -0.162 0.000 0.934 246 K CB -0.245 32.190 32.500 -0.108 0.000 0.718 246 K HN 0.250 nan 8.250 nan 0.000 0.443 247 L N 0.898 122.009 121.223 -0.187 0.000 2.012 247 L HA -0.242 4.170 4.340 0.119 0.000 0.210 247 L C 2.563 179.237 176.870 -0.327 0.000 1.073 247 L CA 1.420 56.141 54.840 -0.198 0.000 0.748 247 L CB -0.543 41.432 42.059 -0.140 0.000 0.891 247 L HN 0.293 nan 8.230 nan 0.000 0.431 248 I N -0.541 119.722 120.570 -0.512 0.000 2.113 248 I HA -0.396 3.845 4.170 0.119 0.000 0.242 248 I C 2.923 178.779 176.117 -0.435 0.000 1.064 248 I CA 1.567 62.421 61.300 -0.745 0.000 1.320 248 I CB -0.406 37.180 38.000 -0.689 0.000 1.028 248 I HN 0.287 nan 8.210 nan 0.000 0.406 249 R N 1.035 121.347 120.500 -0.314 0.000 2.082 249 R HA -0.209 4.202 4.340 0.119 0.000 0.234 249 R C 2.241 178.441 176.300 -0.168 0.000 1.136 249 R CA 2.013 57.982 56.100 -0.219 0.000 0.935 249 R CB -0.224 29.963 30.300 -0.188 0.000 0.842 249 R HN 0.387 nan 8.270 nan 0.000 0.430 250 E N 0.075 120.184 120.200 -0.153 0.000 2.130 250 E HA -0.230 4.191 4.350 0.119 0.000 0.196 250 E C 1.999 178.545 176.600 -0.090 0.000 0.998 250 E CA 1.316 57.654 56.400 -0.103 0.000 0.806 250 E CB -0.066 29.584 29.700 -0.084 0.000 0.738 250 E HN 0.366 nan 8.360 nan 0.000 0.459 251 I N 1.145 121.638 120.570 -0.127 0.000 2.162 251 I HA -0.198 4.043 4.170 0.119 0.000 0.238 251 I C 2.897 178.991 176.117 -0.038 0.000 1.076 251 I CA 1.804 63.062 61.300 -0.070 0.000 1.353 251 I CB -1.891 36.065 38.000 -0.074 0.000 1.063 251 I HN 0.219 nan 8.210 nan 0.000 0.408 252 T N 0.254 114.762 114.554 -0.076 0.000 2.778 252 T HA -0.161 4.261 4.350 0.119 0.000 0.269 252 T C 1.884 176.585 174.700 0.001 0.000 1.050 252 T CA 1.404 63.493 62.100 -0.019 0.000 1.137 252 T CB -0.602 68.234 68.868 -0.052 0.000 0.860 252 T HN 0.316 nan 8.240 nan 0.000 0.468 253 A N 0.951 123.756 122.820 -0.025 0.000 2.067 253 A HA 0.162 4.553 4.320 0.119 0.000 0.217 253 A C 2.098 179.683 177.584 0.003 0.000 1.156 253 A CA 1.364 53.395 52.037 -0.010 0.000 0.683 253 A CB -0.399 18.585 19.000 -0.027 0.000 0.808 253 A HN 0.538 nan 8.150 nan 0.000 0.455 254 E N -1.150 119.052 120.200 0.003 0.000 2.498 254 E HA 0.380 4.801 4.350 0.119 0.000 0.203 254 E C -0.399 176.216 176.600 0.024 0.000 1.013 254 E CA 0.132 56.538 56.400 0.010 0.000 0.927 254 E CB 0.100 29.803 29.700 0.004 0.000 1.012 254 E HN 0.460 nan 8.360 nan 0.000 0.482 255 L N 1.303 122.547 121.223 0.035 0.000 2.526 255 L HA 0.425 4.836 4.340 0.119 0.000 0.263 255 L C -2.542 174.368 176.870 0.067 0.000 0.943 255 L CA -2.191 52.679 54.840 0.050 0.000 0.859 255 L CB 2.712 44.807 42.059 0.061 0.000 1.313 255 L HN -0.134 nan 8.230 nan 0.000 0.406 256 P HA 0.330 nan 4.420 nan 0.000 0.273 256 P C -0.870 176.500 177.300 0.118 0.000 1.428 256 P CA 0.162 63.317 63.100 0.092 0.000 0.995 256 P CB 0.233 31.977 31.700 0.074 0.000 1.286 257 I N 3.923 124.585 120.570 0.153 0.000 2.512 257 I HA 0.262 4.503 4.170 0.119 0.000 0.287 257 I C -0.637 175.633 176.117 0.256 0.000 1.069 257 I CA -1.183 60.235 61.300 0.196 0.000 1.056 257 I CB 2.397 40.512 38.000 0.192 0.000 1.229 257 I HN 0.186 nan 8.210 nan 0.000 0.429 258 Y N 7.000 127.394 120.300 0.157 0.000 2.313 258 Y HA 0.520 5.140 4.550 0.118 0.000 0.332 258 Y C -0.886 175.143 175.900 0.215 0.000 1.071 258 Y CA -0.495 57.736 58.100 0.219 0.000 1.169 258 Y CB 0.928 39.486 38.460 0.165 0.000 1.192 258 Y HN 0.357 nan 8.280 nan 0.000 0.487 259 L N 6.062 127.287 121.223 0.003 0.000 2.292 259 L HA 0.521 4.932 4.340 0.119 0.000 0.284 259 L C -0.006 176.866 176.870 0.003 0.000 1.065 259 L CA -0.430 54.400 54.840 -0.017 0.000 0.806 259 L CB 1.110 43.034 42.059 -0.225 0.000 1.175 259 L HN 0.769 nan 8.230 nan 0.000 0.431 260 A N 4.085 126.997 122.820 0.152 0.000 2.279 260 A HA 0.589 4.980 4.320 0.119 0.000 0.306 260 A C -0.184 177.454 177.584 0.090 0.000 1.300 260 A CA -0.639 51.516 52.037 0.197 0.000 0.925 260 A CB -0.398 18.738 19.000 0.226 0.000 1.152 260 A HN 0.762 nan 8.150 nan 0.000 0.544 261 N N 1.624 120.356 118.700 0.054 0.000 2.404 261 N HA 0.255 5.066 4.740 0.119 0.000 0.297 261 N C 0.541 176.085 175.510 0.057 0.000 1.163 261 N CA -0.471 52.586 53.050 0.012 0.000 0.864 261 N CB 1.110 39.538 38.487 -0.099 0.000 1.247 261 N HN 0.201 nan 8.380 nan 0.000 0.510 262 S N 0.075 115.806 115.700 0.051 0.000 2.374 262 S HA -0.074 4.467 4.470 0.119 0.000 0.227 262 S C 1.606 176.239 174.600 0.055 0.000 1.037 262 S CA 0.777 59.015 58.200 0.064 0.000 1.024 262 S CB -0.225 63.009 63.200 0.058 0.000 0.861 262 S HN 0.485 nan 8.310 nan 0.000 0.456 263 L N 1.952 123.194 121.223 0.032 0.000 2.551 263 L HA 0.119 4.530 4.340 0.119 0.000 0.228 263 L C 0.965 177.866 176.870 0.052 0.000 1.153 263 L CA 0.466 55.319 54.840 0.023 0.000 0.851 263 L CB -1.889 40.168 42.059 -0.003 0.000 0.959 263 L HN 0.328 nan 8.230 nan 0.000 0.451 264 N N 1.245 120.000 118.700 0.090 0.000 2.414 264 N HA -0.114 4.697 4.740 0.119 0.000 0.268 264 N C 1.235 176.827 175.510 0.137 0.000 1.286 264 N CA 0.619 53.750 53.050 0.135 0.000 0.896 264 N CB 1.058 39.658 38.487 0.189 0.000 1.093 264 N HN 0.206 nan 8.380 nan 0.000 0.480 265 S N 3.388 119.182 115.700 0.156 0.000 2.522 265 S HA -0.094 4.447 4.470 0.119 0.000 0.227 265 S C 1.770 176.494 174.600 0.206 0.000 0.986 265 S CA -0.078 58.233 58.200 0.186 0.000 0.929 265 S CB -0.001 63.331 63.200 0.221 0.000 0.769 265 S HN 0.540 nan 8.310 nan 0.000 0.529 266 L N 1.955 123.321 121.223 0.237 0.000 2.156 266 L HA 0.169 4.580 4.340 0.119 0.000 0.208 266 L C 2.504 179.422 176.870 0.081 0.000 1.095 266 L CA 1.353 56.297 54.840 0.174 0.000 0.770 266 L CB -0.443 41.751 42.059 0.225 0.000 0.914 266 L HN 0.181 nan 8.230 nan 0.000 0.439 267 R N -0.683 119.863 120.500 0.076 0.000 2.105 267 R HA -0.143 4.269 4.340 0.119 0.000 0.239 267 R C 2.161 178.439 176.300 -0.036 0.000 1.135 267 R CA 1.660 57.760 56.100 -0.001 0.000 0.967 267 R CB -0.679 29.640 30.300 0.031 0.000 0.861 267 R HN 0.357 nan 8.270 nan 0.000 0.442 268 L N 0.980 122.225 121.223 0.035 0.000 2.187 268 L HA -0.171 4.240 4.340 0.119 0.000 0.213 268 L C 2.117 178.964 176.870 -0.039 0.000 1.100 268 L CA 1.000 55.861 54.840 0.035 0.000 0.765 268 L CB -0.512 41.631 42.059 0.140 0.000 0.904 268 L HN 0.192 nan 8.230 nan 0.000 0.437 269 E N 0.384 120.566 120.200 -0.030 0.000 2.150 269 E HA -0.114 4.308 4.350 0.119 0.000 0.193 269 E C 2.217 178.703 176.600 -0.190 0.000 0.985 269 E CA 1.291 57.660 56.400 -0.052 0.000 0.814 269 E CB -0.193 29.527 29.700 0.034 0.000 0.752 269 E HN 0.530 nan 8.360 nan 0.000 0.466 270 G N 0.984 109.626 108.800 -0.263 0.000 2.411 270 G HA2 -0.224 3.807 3.960 0.119 0.000 0.213 270 G HA3 -0.224 3.807 3.960 0.119 0.000 0.213 270 G C 1.502 176.143 174.900 -0.433 0.000 1.166 270 G CA 0.102 44.953 45.100 -0.415 0.000 0.802 270 G HN 0.208 nan 8.290 nan 0.000 0.533 271 Q N 0.536 120.087 119.800 -0.415 0.000 2.226 271 Q HA -0.093 4.318 4.340 0.119 0.000 0.204 271 Q C 2.389 178.144 176.000 -0.409 0.000 0.975 271 Q CA 1.370 56.873 55.803 -0.499 0.000 0.866 271 Q CB -0.152 28.397 28.738 -0.316 0.000 0.915 271 Q HN 0.694 nan 8.270 nan 0.000 0.440 272 K N 0.532 120.733 120.400 -0.332 0.000 2.362 272 K HA -0.086 4.305 4.320 0.119 0.000 0.200 272 K C 1.841 178.199 176.600 -0.403 0.000 1.046 272 K CA 1.639 57.708 56.287 -0.364 0.000 0.952 272 K CB -0.324 32.024 32.500 -0.254 0.000 0.753 272 K HN 0.128 nan 8.250 nan 0.000 0.466 273 T N -1.488 112.838 114.554 -0.381 0.000 2.915 273 T HA 0.020 4.441 4.350 0.119 0.000 0.269 273 T C 2.187 176.686 174.700 -0.336 0.000 1.071 273 T CA 0.764 62.647 62.100 -0.362 0.000 1.132 273 T CB -0.236 68.394 68.868 -0.396 0.000 0.878 273 T HN 0.307 nan 8.240 nan 0.000 0.479 274 A N 1.630 124.237 122.820 -0.356 0.000 1.972 274 A HA 0.329 4.720 4.320 0.119 0.000 0.219 274 A C 2.748 180.183 177.584 -0.249 0.000 1.169 274 A CA 1.689 53.591 52.037 -0.225 0.000 0.635 274 A CB -1.218 17.727 19.000 -0.091 0.000 0.810 274 A HN 0.742 nan 8.150 nan 0.000 0.446 275 A N -0.049 122.466 122.820 -0.508 0.000 1.898 275 A HA 0.040 4.431 4.320 0.119 0.000 0.214 275 A C 2.078 179.429 177.584 -0.390 0.000 1.183 275 A CA 1.214 52.859 52.037 -0.654 0.000 0.622 275 A CB -0.519 17.661 19.000 -1.368 0.000 0.824 275 A HN 0.466 nan 8.150 nan 0.000 0.444 276 I N -0.293 120.109 120.570 -0.280 0.000 2.127 276 I HA -0.311 3.930 4.170 0.119 0.000 0.241 276 I C 2.579 178.605 176.117 -0.153 0.000 1.075 276 I CA 2.009 63.258 61.300 -0.085 0.000 1.334 276 I CB -0.437 37.484 38.000 -0.132 0.000 1.040 276 I HN 0.561 nan 8.210 nan 0.000 0.405 277 E N 1.574 121.651 120.200 -0.205 0.000 2.130 277 E HA -0.251 4.170 4.350 0.119 0.000 0.196 277 E C 2.296 178.797 176.600 -0.166 0.000 0.998 277 E CA 1.482 57.755 56.400 -0.212 0.000 0.806 277 E CB -0.094 29.505 29.700 -0.169 0.000 0.738 277 E HN 0.483 nan 8.360 nan 0.000 0.459 278 I N 0.760 121.312 120.570 -0.029 0.000 2.163 278 I HA -0.315 3.926 4.170 0.119 0.000 0.243 278 I C 2.403 178.582 176.117 0.104 0.000 1.085 278 I CA 1.029 62.397 61.300 0.114 0.000 1.347 278 I CB -0.244 37.951 38.000 0.325 0.000 1.044 278 I HN 0.246 nan 8.210 nan 0.000 0.408 279 L N -0.113 121.150 121.223 0.066 0.000 2.056 279 L HA -0.241 4.171 4.340 0.119 0.000 0.207 279 L C 2.665 179.225 176.870 -0.516 0.000 1.078 279 L CA 1.317 56.161 54.840 0.006 0.000 0.749 279 L CB -0.727 41.471 42.059 0.232 0.000 0.901 279 L HN 0.336 nan 8.230 nan 0.000 0.433 280 Q N 0.266 119.523 119.800 -0.906 0.000 2.061 280 Q HA -0.283 4.128 4.340 0.119 0.000 0.204 280 Q C 2.259 177.819 176.000 -0.733 0.000 0.984 280 Q CA 1.882 56.889 55.803 -1.326 0.000 0.846 280 Q CB -0.028 28.139 28.738 -0.952 0.000 0.902 280 Q HN 0.527 nan 8.270 nan 0.000 0.421 281 Q N -0.878 118.626 119.800 -0.493 0.000 2.226 281 Q HA -0.138 4.273 4.340 0.119 0.000 0.204 281 Q C 0.674 176.307 176.000 -0.611 0.000 0.975 281 Q CA 0.896 56.408 55.803 -0.485 0.000 0.866 281 Q CB 0.092 28.554 28.738 -0.460 0.000 0.915 281 Q HN 0.349 nan 8.270 nan 0.000 0.440 282 F N 0.904 120.636 119.950 -0.362 0.000 2.798 282 F HA 0.083 4.685 4.527 0.126 0.000 0.291 282 F C 0.129 175.786 175.800 -0.238 0.000 1.174 282 F CA -0.356 57.453 58.000 -0.318 0.000 1.392 282 F CB 0.100 38.919 39.000 -0.301 0.000 0.966 282 F HN -0.064 nan 8.300 nan 0.000 0.509 283 D N 0.448 120.732 120.400 -0.194 0.000 2.704 283 D HA -0.309 4.402 4.640 0.119 0.000 0.232 283 D C -0.212 176.127 176.300 0.064 0.000 1.183 283 D CA 0.623 54.547 54.000 -0.126 0.000 0.647 283 D CB -1.113 39.672 40.800 -0.026 0.000 1.013 283 D HN 0.570 nan 8.370 nan 0.000 0.415 284 W N -1.694 119.651 121.300 0.074 0.000 5.121 284 W HA -0.274 4.463 4.660 0.129 0.000 0.372 284 W C 0.638 177.198 176.519 0.068 0.000 1.394 284 W CA 0.384 57.778 57.345 0.081 0.000 0.885 284 W CB -2.215 27.288 29.460 0.072 0.000 2.520 284 W HN 0.318 nan 8.180 nan 0.000 1.455 285 Q N 0.009 119.918 119.800 0.182 0.000 2.245 285 Q HA 0.553 4.964 4.340 0.119 0.000 0.256 285 Q C 0.031 176.034 176.000 0.005 0.000 0.942 285 Q CA -0.974 54.878 55.803 0.082 0.000 0.896 285 Q CB 2.424 31.178 28.738 0.026 0.000 1.272 285 Q HN -0.053 nan 8.270 nan 0.000 0.442 286 V N 3.755 123.649 119.914 -0.034 0.000 2.406 286 V HA 0.240 4.431 4.120 0.119 0.000 0.272 286 V C -2.092 173.865 176.094 -0.229 0.000 1.043 286 V CA -1.786 60.450 62.300 -0.106 0.000 0.915 286 V CB 0.553 32.320 31.823 -0.093 0.000 0.988 286 V HN 0.659 nan 8.190 nan 0.000 0.466 287 P HA 0.104 nan 4.420 nan 0.000 0.267 287 P C 0.429 177.549 177.300 -0.300 0.000 1.200 287 P CA -0.056 62.831 63.100 -0.355 0.000 0.772 287 P CB 0.701 32.201 31.700 -0.333 0.000 0.855 288 D N 0.436 120.694 120.400 -0.237 0.000 2.149 288 D HA -0.049 4.662 4.640 0.119 0.000 0.201 288 D C -0.051 175.899 176.300 -0.583 0.000 0.972 288 D CA 1.517 55.306 54.000 -0.352 0.000 0.835 288 D CB 0.088 40.796 40.800 -0.154 0.000 0.966 288 D HN 0.423 nan 8.370 nan 0.000 0.476 289 W N -0.194 121.040 121.300 -0.110 0.000 3.129 289 W HA 0.463 5.193 4.660 0.115 0.000 0.333 289 W C -1.117 175.352 176.519 -0.084 0.000 1.141 289 W CA -0.755 56.536 57.345 -0.089 0.000 1.224 289 W CB 1.543 30.977 29.460 -0.043 0.000 1.393 289 W HN -0.474 nan 8.180 nan 0.000 0.499 290 V N 4.522 124.521 119.914 0.143 0.000 2.531 290 V HA 0.464 4.655 4.120 0.119 0.000 0.301 290 V C -0.326 175.807 176.094 0.065 0.000 1.034 290 V CA -0.966 61.381 62.300 0.079 0.000 0.865 290 V CB 1.617 33.475 31.823 0.058 0.000 0.995 290 V HN 0.429 nan 8.190 nan 0.000 0.424 291 I N 4.997 125.575 120.570 0.013 0.000 2.312 291 I HA 0.446 4.687 4.170 0.119 0.000 0.290 291 I C -0.591 175.443 176.117 -0.139 0.000 1.008 291 I CA -0.654 60.624 61.300 -0.036 0.000 1.226 291 I CB 1.726 39.711 38.000 -0.025 0.000 1.371 291 I HN 0.278 nan 8.210 nan 0.000 0.468 292 V N 8.797 128.613 119.914 -0.163 0.000 2.384 292 V HA 0.310 4.501 4.120 0.119 0.000 0.287 292 V C -1.915 174.071 176.094 -0.181 0.000 1.020 292 V CA -1.521 60.614 62.300 -0.276 0.000 0.850 292 V CB 1.493 33.096 31.823 -0.366 0.000 0.987 292 V HN 0.530 nan 8.190 nan 0.000 0.436 293 P HA 0.318 nan 4.420 nan 0.000 0.335 293 P C 0.341 177.539 177.300 -0.169 0.000 1.416 293 P CA 0.441 63.456 63.100 -0.141 0.000 0.828 293 P CB 0.333 31.950 31.700 -0.137 0.000 1.966 294 G N -2.179 106.474 108.800 -0.246 0.000 2.329 294 G HA2 0.193 4.224 3.960 0.119 0.000 0.234 294 G HA3 0.193 4.224 3.960 0.119 0.000 0.234 294 G C 0.661 175.465 174.900 -0.161 0.000 2.693 294 G CA -0.127 44.849 45.100 -0.206 0.000 1.036 294 G HN 0.606 nan 8.290 nan 0.000 0.602 295 G N 0.677 109.311 108.800 -0.277 0.000 2.403 295 G HA2 -0.031 4.000 3.960 0.119 0.000 0.216 295 G HA3 -0.031 4.000 3.960 0.119 0.000 0.216 295 G C 0.641 175.518 174.900 -0.038 0.000 1.154 295 G CA 0.389 45.433 45.100 -0.093 0.000 0.784 295 G HN 0.522 nan 8.290 nan 0.000 0.538 296 N N 1.351 120.016 118.700 -0.058 0.000 2.437 296 N HA 0.225 5.036 4.740 0.119 0.000 0.243 296 N C 1.228 176.755 175.510 0.028 0.000 1.041 296 N CA -0.146 52.910 53.050 0.011 0.000 0.940 296 N CB 1.694 40.205 38.487 0.040 0.000 1.133 296 N HN 0.083 nan 8.380 nan 0.000 0.506 297 L N 0.709 121.956 121.223 0.041 0.000 2.349 297 L HA -0.099 4.312 4.340 0.119 0.000 0.220 297 L C 2.199 179.122 176.870 0.087 0.000 1.130 297 L CA 0.953 55.826 54.840 0.054 0.000 0.791 297 L CB -0.390 41.696 42.059 0.046 0.000 0.918 297 L HN 0.534 nan 8.230 nan 0.000 0.444 298 G N 0.021 108.884 108.800 0.105 0.000 2.430 298 G HA2 -0.184 3.848 3.960 0.119 0.000 0.216 298 G HA3 -0.184 3.848 3.960 0.119 0.000 0.216 298 G C 1.271 176.335 174.900 0.273 0.000 1.146 298 G CA 0.527 45.732 45.100 0.176 0.000 0.793 298 G HN 0.466 nan 8.290 nan 0.000 0.537 299 N N 0.243 119.087 118.700 0.239 0.000 2.037 299 N HA -0.153 4.658 4.740 0.119 0.000 0.196 299 N C 2.081 177.834 175.510 0.406 0.000 1.034 299 N CA 1.209 54.431 53.050 0.287 0.000 0.861 299 N CB -0.143 38.357 38.487 0.022 0.000 1.039 299 N HN 0.295 nan 8.380 nan 0.000 0.427 300 I N 0.056 120.785 120.570 0.266 0.000 2.315 300 I HA -0.284 3.957 4.170 0.119 0.000 0.248 300 I C 2.188 178.549 176.117 0.406 0.000 1.117 300 I CA 1.046 62.520 61.300 0.291 0.000 1.404 300 I CB -0.062 38.030 38.000 0.154 0.000 1.071 300 I HN 0.201 nan 8.210 nan 0.000 0.419 301 Y N 1.755 122.195 120.300 0.233 0.000 2.114 301 Y HA -0.269 4.352 4.550 0.119 0.000 0.284 301 Y C 2.440 178.531 175.900 0.319 0.000 1.143 301 Y CA 1.665 59.920 58.100 0.258 0.000 1.135 301 Y CB -0.807 37.718 38.460 0.109 0.000 0.980 301 Y HN 0.204 nan 8.280 nan 0.000 0.499 302 A N 0.187 123.142 122.820 0.224 0.000 1.940 302 A HA -0.266 4.125 4.320 0.119 0.000 0.221 302 A C 2.109 179.659 177.584 -0.058 0.000 1.190 302 A CA 2.239 54.299 52.037 0.039 0.000 0.647 302 A CB -1.621 17.453 19.000 0.122 0.000 0.821 302 A HN 0.566 nan 8.150 nan 0.000 0.457 303 F N -2.041 117.945 119.950 0.060 0.000 2.146 303 F HA -0.111 4.482 4.527 0.109 0.000 0.298 303 F C 2.238 178.049 175.800 0.018 0.000 1.096 303 F CA 1.579 59.561 58.000 -0.029 0.000 1.275 303 F CB -0.897 38.173 39.000 0.117 0.000 1.008 303 F HN 0.440 nan 8.300 nan 0.000 0.480 304 Y N 1.148 121.609 120.300 0.267 0.000 2.165 304 Y HA -0.277 4.344 4.550 0.118 0.000 0.286 304 Y C 2.463 178.395 175.900 0.054 0.000 1.155 304 Y CA 2.071 60.311 58.100 0.233 0.000 1.164 304 Y CB -0.488 38.080 38.460 0.181 0.000 0.978 304 Y HN -0.010 nan 8.280 nan 0.000 0.513 305 K N -0.261 120.001 120.400 -0.230 0.000 2.002 305 K HA -0.137 4.254 4.320 0.119 0.000 0.209 305 K C 2.378 178.789 176.600 -0.315 0.000 1.048 305 K CA 1.583 57.659 56.287 -0.351 0.000 0.930 305 K CB -0.848 31.429 32.500 -0.372 0.000 0.714 305 K HN 0.485 nan 8.250 nan 0.000 0.438 306 G N 0.199 108.821 108.800 -0.297 0.000 2.440 306 G HA2 -0.226 3.805 3.960 0.119 0.000 0.218 306 G HA3 -0.226 3.805 3.960 0.119 0.000 0.218 306 G C 1.208 175.965 174.900 -0.239 0.000 1.154 306 G CA 0.803 45.724 45.100 -0.298 0.000 0.767 306 G HN 0.257 nan 8.290 nan 0.000 0.552 307 F N 1.036 120.929 119.950 -0.096 0.000 2.259 307 F HA 0.131 4.729 4.527 0.118 0.000 0.298 307 F C 2.452 178.152 175.800 -0.166 0.000 1.088 307 F CA 1.221 59.180 58.000 -0.069 0.000 1.358 307 F CB -0.196 38.788 39.000 -0.027 0.000 1.040 307 F HN 0.083 nan 8.300 nan 0.000 0.505 308 K N 0.881 121.157 120.400 -0.206 0.000 2.025 308 K HA -0.181 4.210 4.320 0.119 0.000 0.207 308 K C 2.154 178.641 176.600 -0.188 0.000 1.049 308 K CA 1.531 57.637 56.287 -0.302 0.000 0.933 308 K CB -0.565 31.552 32.500 -0.638 0.000 0.714 308 K HN 0.230 nan 8.250 nan 0.000 0.438 309 M N -0.056 119.408 119.600 -0.227 0.000 2.108 309 M HA -0.230 4.321 4.480 0.119 0.000 0.261 309 M C 1.853 177.997 176.300 -0.259 0.000 1.066 309 M CA 1.880 56.987 55.300 -0.322 0.000 1.107 309 M CB -0.245 32.091 32.600 -0.440 0.000 1.356 309 M HN 0.339 nan 8.290 nan 0.000 0.406 310 C N 0.113 119.420 119.300 0.012 0.000 2.422 310 C HA -0.172 4.359 4.460 0.119 0.000 0.279 310 C C 2.734 177.776 174.990 0.085 0.000 1.305 310 C CA 1.409 60.547 59.018 0.200 0.000 1.757 310 C CB -1.286 26.668 27.740 0.357 0.000 1.962 310 C HN 0.666 nan 8.230 nan 0.000 0.499 311 Q N 0.504 120.323 119.800 0.032 0.000 2.137 311 Q HA -0.120 4.292 4.340 0.119 0.000 0.198 311 Q C 2.106 178.091 176.000 -0.026 0.000 0.960 311 Q CA 1.019 56.830 55.803 0.014 0.000 0.847 311 Q CB -0.085 28.660 28.738 0.010 0.000 0.915 311 Q HN 0.578 nan 8.270 nan 0.000 0.448 312 E N 0.903 121.054 120.200 -0.081 0.000 2.051 312 E HA -0.162 4.259 4.350 0.119 0.000 0.192 312 E C 2.034 178.582 176.600 -0.087 0.000 0.991 312 E CA 1.023 57.367 56.400 -0.093 0.000 0.799 312 E CB -0.165 29.445 29.700 -0.150 0.000 0.748 312 E HN 0.456 nan 8.360 nan 0.000 0.449 313 L N -0.188 120.948 121.223 -0.146 0.000 2.551 313 L HA 0.028 4.439 4.340 0.119 0.000 0.228 313 L C 1.310 178.213 176.870 0.056 0.000 1.153 313 L CA 0.564 55.353 54.840 -0.086 0.000 0.851 313 L CB -0.499 41.389 42.059 -0.285 0.000 0.959 313 L HN 0.251 nan 8.230 nan 0.000 0.451 314 G N 0.080 108.898 108.800 0.032 0.000 2.160 314 G HA2 -0.271 3.761 3.960 0.119 0.000 0.244 314 G HA3 -0.271 3.761 3.960 0.119 0.000 0.244 314 G C 0.758 175.684 174.900 0.044 0.000 1.022 314 G CA 0.290 45.418 45.100 0.047 0.000 0.741 314 G HN 0.336 nan 8.290 nan 0.000 0.508 315 L N -1.086 120.160 121.223 0.039 0.000 2.240 315 L HA 0.236 4.647 4.340 0.119 0.000 0.211 315 L C 1.485 178.341 176.870 -0.023 0.000 1.106 315 L CA 1.509 56.306 54.840 -0.072 0.000 0.793 315 L CB -0.591 41.355 42.059 -0.188 0.000 0.927 315 L HN 0.550 nan 8.230 nan 0.000 0.446 316 V N -5.737 114.214 119.914 0.061 0.000 3.181 316 V HA 0.429 4.620 4.120 0.119 0.000 0.308 316 V C -0.490 175.638 176.094 0.056 0.000 1.214 316 V CA -0.781 61.572 62.300 0.089 0.000 1.053 316 V CB 2.033 33.953 31.823 0.162 0.000 1.069 316 V HN -0.174 nan 8.190 nan 0.000 0.441 317 D N -0.075 120.350 120.400 0.041 0.000 2.355 317 D HA 0.258 4.969 4.640 0.119 0.000 0.206 317 D C 0.692 176.994 176.300 0.004 0.000 1.010 317 D CA 0.708 54.719 54.000 0.019 0.000 0.875 317 D CB 0.336 41.143 40.800 0.013 0.000 0.966 317 D HN 0.570 nan 8.370 nan 0.000 0.512 318 R N -0.053 120.445 120.500 -0.003 0.000 2.919 318 R HA 0.679 5.090 4.340 0.119 0.000 0.260 318 R C -0.419 175.857 176.300 -0.039 0.000 1.067 318 R CA -0.910 55.170 56.100 -0.034 0.000 1.003 318 R CB 2.283 32.544 30.300 -0.066 0.000 1.192 318 R HN -0.050 nan 8.270 nan 0.000 0.488 319 I N -1.149 119.374 120.570 -0.078 0.000 2.646 319 I HA 0.643 4.884 4.170 0.119 0.000 0.299 319 I C -2.531 173.439 176.117 -0.245 0.000 1.036 319 I CA -2.740 58.493 61.300 -0.112 0.000 1.074 319 I CB 2.293 40.273 38.000 -0.034 0.000 1.258 319 I HN 0.365 nan 8.210 nan 0.000 0.430 320 P HA 0.336 nan 4.420 nan 0.000 0.282 320 P C -0.995 176.070 177.300 -0.393 0.000 1.249 320 P CA -0.399 62.406 63.100 -0.492 0.000 0.806 320 P CB 0.849 32.127 31.700 -0.703 0.000 0.984 321 R N 1.859 122.068 120.500 -0.486 0.000 2.694 321 R HA 0.437 4.848 4.340 0.119 0.000 0.268 321 R C 0.529 176.733 176.300 -0.159 0.000 1.061 321 R CA 0.113 55.956 56.100 -0.427 0.000 1.133 321 R CB 0.187 29.939 30.300 -0.914 0.000 1.020 321 R HN 0.539 nan 8.270 nan 0.000 0.475 322 M N 0.563 120.205 119.600 0.070 0.000 2.691 322 M HA 0.473 5.024 4.480 0.119 0.000 0.293 322 M C -1.138 175.298 176.300 0.227 0.000 1.259 322 M CA -1.184 54.221 55.300 0.175 0.000 0.827 322 M CB 2.526 35.202 32.600 0.127 0.000 1.753 322 M HN 0.192 nan 8.290 nan 0.000 0.465 323 V N 0.590 120.590 119.914 0.143 0.000 2.588 323 V HA 0.323 4.514 4.120 0.119 0.000 0.304 323 V C -1.162 174.935 176.094 0.005 0.000 1.042 323 V CA -0.862 61.471 62.300 0.056 0.000 0.877 323 V CB 1.875 33.705 31.823 0.011 0.000 0.996 323 V HN 1.026 nan 8.190 nan 0.000 0.425 324 C N 5.846 125.143 119.300 -0.006 0.000 2.203 324 C HA 0.788 5.320 4.460 0.119 0.000 0.325 324 C C 0.845 175.822 174.990 -0.023 0.000 1.156 324 C CA -0.515 58.502 59.018 -0.002 0.000 1.597 324 C CB -0.953 26.812 27.740 0.041 0.000 2.148 324 C HN 1.024 nan 8.230 nan 0.000 0.472 325 A N 6.838 129.631 122.820 -0.044 0.000 2.309 325 A HA 0.620 5.011 4.320 0.119 0.000 0.290 325 A C -0.272 177.291 177.584 -0.035 0.000 1.206 325 A CA -0.060 51.946 52.037 -0.052 0.000 0.850 325 A CB 0.385 19.348 19.000 -0.062 0.000 1.118 325 A HN 0.871 nan 8.150 nan 0.000 0.523 326 Q N 0.935 120.713 119.800 -0.037 0.000 2.309 326 Q HA 0.598 5.009 4.340 0.119 0.000 0.264 326 Q C -0.107 175.868 176.000 -0.041 0.000 1.008 326 Q CA -0.427 55.366 55.803 -0.017 0.000 0.853 326 Q CB 2.064 30.807 28.738 0.008 0.000 1.314 326 Q HN 0.833 nan 8.270 nan 0.000 0.448 327 A N 1.361 124.180 122.820 -0.002 0.000 2.388 327 A HA 0.586 4.978 4.320 0.119 0.000 0.257 327 A C 0.133 177.696 177.584 -0.035 0.000 1.095 327 A CA 0.016 52.039 52.037 -0.023 0.000 0.791 327 A CB 0.209 19.209 19.000 -0.000 0.000 1.029 327 A HN 0.784 nan 8.150 nan 0.000 0.489 328 A N 2.836 125.622 122.820 -0.057 0.000 2.603 328 A HA 0.221 4.612 4.320 0.119 0.000 0.235 328 A C 1.024 178.600 177.584 -0.014 0.000 1.035 328 A CA 0.600 52.605 52.037 -0.053 0.000 0.755 328 A CB -0.443 18.527 19.000 -0.050 0.000 0.954 328 A HN 1.309 nan 8.150 nan 0.000 0.511 329 N N -0.013 118.689 118.700 0.003 0.000 2.653 329 N HA -0.360 4.451 4.740 0.119 0.000 0.248 329 N C 1.212 176.746 175.510 0.040 0.000 1.154 329 N CA 1.631 54.699 53.050 0.031 0.000 0.780 329 N CB -1.639 36.861 38.487 0.021 0.000 1.155 329 N HN 1.048 nan 8.380 nan 0.000 0.570 330 A N 0.437 123.281 122.820 0.039 0.000 1.859 330 A HA -0.189 4.202 4.320 0.119 0.000 0.217 330 A C 1.094 178.717 177.584 0.065 0.000 1.198 330 A CA 2.274 54.340 52.037 0.048 0.000 0.629 330 A CB -0.283 18.747 19.000 0.051 0.000 0.830 330 A HN 0.746 nan 8.150 nan 0.000 0.446 331 N N -3.268 115.485 118.700 0.088 0.000 2.697 331 N HA 0.516 5.328 4.740 0.119 0.000 0.272 331 N C -2.974 172.626 175.510 0.151 0.000 1.381 331 N CA -1.714 51.405 53.050 0.115 0.000 0.797 331 N CB 0.161 38.721 38.487 0.122 0.000 1.523 331 N HN -0.153 nan 8.380 nan 0.000 0.518 332 P HA 0.119 nan 4.420 nan 0.000 0.245 332 P C 1.248 178.738 177.300 0.317 0.000 1.212 332 P CA -0.194 63.030 63.100 0.207 0.000 0.774 332 P CB 0.215 32.050 31.700 0.224 0.000 0.999 333 L N -0.242 121.182 121.223 0.336 0.000 2.030 333 L HA -0.265 4.147 4.340 0.119 0.000 0.222 333 L C 2.293 179.363 176.870 0.334 0.000 1.082 333 L CA 2.038 57.094 54.840 0.359 0.000 0.785 333 L CB -1.400 40.817 42.059 0.262 0.000 0.895 333 L HN -0.022 nan 8.230 nan 0.000 0.439 334 Y N -0.673 119.712 120.300 0.141 0.000 2.145 334 Y HA -0.233 4.389 4.550 0.119 0.000 0.286 334 Y C 2.284 178.221 175.900 0.061 0.000 1.145 334 Y CA 1.963 60.120 58.100 0.095 0.000 1.148 334 Y CB -0.351 38.140 38.460 0.051 0.000 0.981 334 Y HN 0.211 nan 8.280 nan 0.000 0.507 335 L N -0.681 120.549 121.223 0.013 0.000 2.043 335 L HA -0.325 4.087 4.340 0.119 0.000 0.212 335 L C 2.592 179.305 176.870 -0.263 0.000 1.075 335 L CA 1.600 56.332 54.840 -0.180 0.000 0.752 335 L CB -0.881 41.096 42.059 -0.137 0.000 0.891 335 L HN 0.388 nan 8.230 nan 0.000 0.432 336 H N -1.461 117.587 119.070 -0.036 0.000 2.321 336 H HA -0.229 4.398 4.556 0.118 0.000 0.300 336 H C 2.142 177.180 175.328 -0.484 0.000 1.087 336 H CA 2.187 58.191 56.048 -0.074 0.000 1.319 336 H CB -0.483 29.416 29.762 0.229 0.000 1.379 336 H HN 0.338 nan 8.280 nan 0.000 0.501 337 Y N 2.417 122.361 120.300 -0.593 0.000 2.081 337 Y HA -0.220 4.403 4.550 0.121 0.000 0.280 337 Y C 2.169 177.615 175.900 -0.756 0.000 1.163 337 Y CA 1.536 59.042 58.100 -0.989 0.000 1.135 337 Y CB -0.055 38.069 38.460 -0.561 0.000 0.970 337 Y HN -0.117 nan 8.280 nan 0.000 0.498 338 K N 0.524 120.520 120.400 -0.674 0.000 2.520 338 K HA -0.064 4.327 4.320 0.119 0.000 0.197 338 K C 0.834 177.133 176.600 -0.501 0.000 1.043 338 K CA 1.177 57.097 56.287 -0.612 0.000 0.944 338 K CB -0.608 31.591 32.500 -0.503 0.000 0.770 338 K HN 0.482 nan 8.250 nan 0.000 0.480 339 S N -1.222 114.188 115.700 -0.483 0.000 2.558 339 S HA 0.299 4.841 4.470 0.119 0.000 0.238 339 S C 0.734 175.154 174.600 -0.299 0.000 1.183 339 S CA -0.174 57.839 58.200 -0.312 0.000 1.185 339 S CB 0.450 63.537 63.200 -0.188 0.000 1.003 339 S HN 0.236 nan 8.310 nan 0.000 0.478 340 G N 2.088 110.597 108.800 -0.485 0.000 2.471 340 G HA2 -0.282 3.749 3.960 0.119 0.000 0.301 340 G HA3 -0.282 3.749 3.960 0.119 0.000 0.301 340 G C 0.587 175.490 174.900 0.005 0.000 0.902 340 G CA 0.389 45.266 45.100 -0.371 0.000 1.002 340 G HN 0.867 nan 8.290 nan 0.000 0.509 341 W N -2.389 118.909 121.300 -0.003 0.000 5.400 341 W HA -0.249 4.481 4.660 0.117 0.000 0.357 341 W C 1.277 177.882 176.519 0.143 0.000 1.291 341 W CA 1.219 58.617 57.345 0.088 0.000 0.911 341 W CB -1.900 27.538 29.460 -0.038 0.000 2.382 341 W HN 0.597 nan 8.180 nan 0.000 1.557 342 K N -0.200 120.345 120.400 0.241 0.000 2.525 342 K HA -0.069 4.322 4.320 0.119 0.000 0.192 342 K C 0.742 177.460 176.600 0.197 0.000 1.029 342 K CA 0.896 57.295 56.287 0.186 0.000 1.029 342 K CB 0.048 32.606 32.500 0.097 0.000 0.814 342 K HN 0.011 nan 8.250 nan 0.000 0.503 343 D N -0.327 120.241 120.400 0.279 0.000 2.501 343 D HA 0.056 4.768 4.640 0.119 0.000 0.224 343 D C -0.649 175.890 176.300 0.399 0.000 1.202 343 D CA -0.203 53.960 54.000 0.272 0.000 0.829 343 D CB 0.037 40.963 40.800 0.210 0.000 1.023 343 D HN 0.021 nan 8.370 nan 0.000 0.499 344 F N 1.614 121.689 119.950 0.208 0.000 2.375 344 F HA 0.443 5.041 4.527 0.119 0.000 0.333 344 F C 0.045 175.854 175.800 0.015 0.000 1.104 344 F CA -0.556 57.455 58.000 0.017 0.000 1.149 344 F CB 0.988 39.971 39.000 -0.029 0.000 1.190 344 F HN -0.411 nan 8.300 nan 0.000 0.533 345 K N 6.852 126.596 120.400 -1.094 0.000 2.637 345 K HA 0.486 4.877 4.320 0.119 0.000 0.248 345 K C -2.807 173.288 176.600 -0.843 0.000 0.971 345 K CA -1.831 54.023 56.287 -0.721 0.000 0.858 345 K CB 1.085 33.411 32.500 -0.290 0.000 1.170 345 K HN 0.310 nan 8.250 nan 0.000 0.443 364 S N 5.005 120.718 115.700 0.020 0.000 3.158 364 S HA 0.438 4.979 4.470 0.119 0.000 0.215 364 S C 1.546 176.144 174.600 -0.004 0.000 1.359 364 S CA -0.215 57.981 58.200 -0.006 0.000 0.974 364 S CB 0.361 63.524 63.200 -0.063 0.000 1.336 364 S HN 0.961 nan 8.310 nan 0.000 0.488 365 I N -0.767 119.846 120.570 0.072 0.000 2.208 365 I HA -0.186 4.055 4.170 0.119 0.000 0.245 365 I C 1.429 177.620 176.117 0.125 0.000 1.097 365 I CA 1.381 62.758 61.300 0.128 0.000 1.363 365 I CB -0.469 37.674 38.000 0.238 0.000 1.051 365 I HN 0.221 nan 8.210 nan 0.000 0.413 366 D N 1.755 122.272 120.400 0.196 0.000 2.172 366 D HA -0.198 4.513 4.640 0.119 0.000 0.196 366 D C 2.371 178.716 176.300 0.076 0.000 0.999 366 D CA 1.674 55.843 54.000 0.281 0.000 0.856 366 D CB -0.331 40.622 40.800 0.255 0.000 0.934 366 D HN 0.573 nan 8.370 nan 0.000 0.453 367 R N 0.582 120.930 120.500 -0.253 0.000 2.115 367 R HA 0.160 4.571 4.340 0.119 0.000 0.226 367 R C 2.302 178.546 176.300 -0.094 0.000 1.100 367 R CA 1.027 56.791 56.100 -0.560 0.000 0.980 367 R CB -0.247 29.535 30.300 -0.865 0.000 0.875 367 R HN 0.115 nan 8.270 nan 0.000 0.445 368 A N 1.351 124.151 122.820 -0.032 0.000 1.855 368 A HA -0.090 4.301 4.320 0.119 0.000 0.215 368 A C 2.424 179.985 177.584 -0.038 0.000 1.191 368 A CA 1.305 53.364 52.037 0.037 0.000 0.613 368 A CB -0.677 18.358 19.000 0.059 0.000 0.829 368 A HN 0.076 nan 8.150 nan 0.000 0.442 369 V N -1.052 118.764 119.914 -0.164 0.000 2.231 369 V HA -0.351 3.840 4.120 0.119 0.000 0.248 369 V C 2.391 178.205 176.094 -0.467 0.000 1.054 369 V CA 2.418 64.405 62.300 -0.521 0.000 1.015 369 V CB -1.232 30.005 31.823 -0.977 0.000 0.638 369 V HN 0.715 nan 8.190 nan 0.000 0.444 370 Y N 1.364 121.494 120.300 -0.283 0.000 2.102 370 Y HA -0.338 4.283 4.550 0.118 0.000 0.280 370 Y C 2.349 178.095 175.900 -0.257 0.000 1.178 370 Y CA 2.151 60.154 58.100 -0.162 0.000 1.146 370 Y CB -0.535 38.045 38.460 0.201 0.000 0.968 370 Y HN 0.161 nan 8.280 nan 0.000 0.504 371 A N 0.073 122.843 122.820 -0.083 0.000 1.930 371 A HA -0.105 4.286 4.320 0.119 0.000 0.217 371 A C 2.228 179.595 177.584 -0.361 0.000 1.175 371 A CA 1.696 53.495 52.037 -0.396 0.000 0.627 371 A CB -1.004 17.978 19.000 -0.030 0.000 0.815 371 A HN 0.567 nan 8.150 nan 0.000 0.443 372 L N -0.848 120.241 121.223 -0.224 0.000 2.156 372 L HA -0.120 4.291 4.340 0.119 0.000 0.208 372 L C 2.441 179.178 176.870 -0.222 0.000 1.095 372 L CA 0.766 55.537 54.840 -0.113 0.000 0.770 372 L CB -0.397 41.704 42.059 0.069 0.000 0.914 372 L HN 0.192 nan 8.230 nan 0.000 0.439 373 K N 0.569 120.669 120.400 -0.501 0.000 1.978 373 K HA -0.137 4.254 4.320 0.119 0.000 0.214 373 K C 2.013 178.444 176.600 -0.282 0.000 1.049 373 K CA 1.214 57.224 56.287 -0.463 0.000 0.939 373 K CB -0.490 31.684 32.500 -0.543 0.000 0.721 373 K HN 0.100 nan 8.250 nan 0.000 0.441 374 K N 0.625 120.780 120.400 -0.408 0.000 2.189 374 K HA -0.169 4.222 4.320 0.119 0.000 0.207 374 K C 2.059 178.623 176.600 -0.060 0.000 1.046 374 K CA 1.585 57.709 56.287 -0.272 0.000 0.928 374 K CB -0.648 31.595 32.500 -0.428 0.000 0.720 374 K HN 0.482 nan 8.250 nan 0.000 0.458 375 C N -0.395 118.880 119.300 -0.042 0.000 2.760 375 C HA 0.359 4.890 4.460 0.119 0.000 0.293 375 C C 0.439 175.444 174.990 0.024 0.000 1.383 375 C CA -0.891 58.154 59.018 0.045 0.000 1.771 375 C CB -1.675 26.142 27.740 0.129 0.000 2.353 375 C HN 0.572 nan 8.230 nan 0.000 0.578 376 N N 0.660 119.383 118.700 0.039 0.000 2.705 376 N HA -0.141 4.671 4.740 0.119 0.000 0.255 376 N C 0.548 176.165 175.510 0.179 0.000 1.008 376 N CA 0.439 53.558 53.050 0.116 0.000 0.742 376 N CB -0.800 37.724 38.487 0.061 0.000 0.906 376 N HN 0.901 nan 8.380 nan 0.000 0.541 377 G N 0.341 109.265 108.800 0.206 0.000 2.588 377 G HA2 0.624 4.655 3.960 0.119 0.000 0.281 377 G HA3 0.624 4.655 3.960 0.119 0.000 0.281 377 G C 0.070 175.105 174.900 0.225 0.000 1.236 377 G CA -0.469 44.763 45.100 0.220 0.000 0.969 377 G HN 0.331 nan 8.290 nan 0.000 0.504 378 I N -1.100 119.494 120.570 0.040 0.000 2.828 378 I HA 0.412 4.653 4.170 0.119 0.000 0.302 378 I C -0.752 175.096 176.117 -0.447 0.000 1.101 378 I CA -0.985 60.065 61.300 -0.417 0.000 1.031 378 I CB 2.563 40.454 38.000 -0.181 0.000 1.231 378 I HN 0.096 nan 8.210 nan 0.000 0.427 379 V N 2.940 122.378 119.914 -0.793 0.000 2.604 379 V HA 0.581 4.772 4.120 0.119 0.000 0.305 379 V C -0.660 175.395 176.094 -0.065 0.000 1.043 379 V CA -0.487 61.665 62.300 -0.248 0.000 0.888 379 V CB 1.976 33.780 31.823 -0.033 0.000 0.995 379 V HN 0.752 nan 8.190 nan 0.000 0.429 380 E N 2.244 122.430 120.200 -0.023 0.000 2.429 380 E HA 0.597 5.018 4.350 0.119 0.000 0.276 380 E C -1.268 175.192 176.600 -0.233 0.000 0.953 380 E CA -0.566 55.788 56.400 -0.078 0.000 0.787 380 E CB 2.272 31.922 29.700 -0.083 0.000 1.307 380 E HN 0.724 nan 8.360 nan 0.000 0.458 381 E N 0.299 120.267 120.200 -0.387 0.000 2.235 381 E HA 0.807 5.228 4.350 0.119 0.000 0.265 381 E C -1.282 175.206 176.600 -0.187 0.000 0.940 381 E CA -1.429 54.768 56.400 -0.339 0.000 0.819 381 E CB 1.975 31.361 29.700 -0.523 0.000 1.206 381 E HN 0.437 nan 8.360 nan 0.000 0.409 382 A N 1.220 123.956 122.820 -0.140 0.000 2.374 382 A HA 0.499 4.890 4.320 0.119 0.000 0.305 382 A C -0.086 177.450 177.584 -0.080 0.000 1.053 382 A CA -0.760 51.223 52.037 -0.091 0.000 0.726 382 A CB 1.097 20.049 19.000 -0.081 0.000 1.229 382 A HN 0.605 nan 8.150 nan 0.000 0.431 383 T N -0.596 113.924 114.554 -0.058 0.000 2.754 383 T HA 0.333 4.754 4.350 0.119 0.000 0.286 383 T C 0.949 175.621 174.700 -0.048 0.000 0.997 383 T CA 0.501 62.574 62.100 -0.045 0.000 0.982 383 T CB 0.809 69.661 68.868 -0.026 0.000 1.027 383 T HN 0.608 nan 8.240 nan 0.000 0.529 384 E N 0.074 120.251 120.200 -0.039 0.000 2.047 384 E HA -0.137 4.284 4.350 0.119 0.000 0.191 384 E C 2.084 178.664 176.600 -0.032 0.000 0.987 384 E CA 1.761 58.135 56.400 -0.043 0.000 0.799 384 E CB -0.323 29.360 29.700 -0.029 0.000 0.752 384 E HN 0.863 nan 8.360 nan 0.000 0.449 385 E N 0.200 120.395 120.200 -0.008 0.000 2.051 385 E HA -0.228 4.193 4.350 0.119 0.000 0.192 385 E C 1.853 178.463 176.600 0.015 0.000 0.991 385 E CA 1.304 57.715 56.400 0.020 0.000 0.799 385 E CB -0.091 29.624 29.700 0.025 0.000 0.748 385 E HN 0.356 nan 8.360 nan 0.000 0.449 386 E N 0.014 120.214 120.200 -0.000 0.000 2.209 386 E HA -0.208 4.214 4.350 0.119 0.000 0.196 386 E C 2.134 178.705 176.600 -0.048 0.000 0.993 386 E CA 1.210 57.608 56.400 -0.003 0.000 0.819 386 E CB -0.125 29.578 29.700 0.004 0.000 0.745 386 E HN 0.372 nan 8.360 nan 0.000 0.477 387 L N -2.367 118.805 121.223 -0.085 0.000 2.307 387 L HA 0.073 4.484 4.340 0.119 0.000 0.211 387 L C 2.016 178.764 176.870 -0.203 0.000 1.099 387 L CA 0.954 55.706 54.840 -0.146 0.000 0.816 387 L CB -0.242 41.717 42.059 -0.167 0.000 0.952 387 L HN -0.054 nan 8.230 nan 0.000 0.455 388 M N 0.410 119.900 119.600 -0.183 0.000 2.132 388 M HA -0.092 4.459 4.480 0.119 0.000 0.263 388 M C 1.705 177.758 176.300 -0.412 0.000 1.065 388 M CA 1.352 56.467 55.300 -0.309 0.000 1.122 388 M CB -1.108 31.391 32.600 -0.168 0.000 1.365 388 M HN 0.325 nan 8.290 nan 0.000 0.411 389 D N 0.745 121.061 120.400 -0.140 0.000 2.117 389 D HA -0.027 4.684 4.640 0.119 0.000 0.198 389 D C 2.020 178.220 176.300 -0.167 0.000 0.982 389 D CA 1.539 55.541 54.000 0.003 0.000 0.828 389 D CB -0.170 40.777 40.800 0.245 0.000 0.967 389 D HN 0.311 nan 8.370 nan 0.000 0.464 390 A N 0.632 123.346 122.820 -0.177 0.000 1.969 390 A HA -0.130 4.262 4.320 0.119 0.000 0.218 390 A C 2.137 179.535 177.584 -0.311 0.000 1.169 390 A CA 1.297 53.205 52.037 -0.214 0.000 0.635 390 A CB -0.577 18.336 19.000 -0.145 0.000 0.810 390 A HN 0.245 nan 8.150 nan 0.000 0.445 391 M N -0.453 118.946 119.600 -0.334 0.000 2.132 391 M HA -0.067 4.484 4.480 0.119 0.000 0.263 391 M C 2.208 178.304 176.300 -0.341 0.000 1.065 391 M CA 1.602 56.682 55.300 -0.367 0.000 1.122 391 M CB -0.196 32.170 32.600 -0.391 0.000 1.365 391 M HN 0.391 nan 8.290 nan 0.000 0.411 392 A N 0.137 122.735 122.820 -0.369 0.000 1.898 392 A HA -0.193 4.198 4.320 0.119 0.000 0.216 392 A C 1.926 179.388 177.584 -0.203 0.000 1.181 392 A CA 1.660 53.568 52.037 -0.216 0.000 0.620 392 A CB -0.700 18.196 19.000 -0.173 0.000 0.819 392 A HN 0.709 nan 8.150 nan 0.000 0.442 393 Q N -0.589 118.976 119.800 -0.391 0.000 2.016 393 Q HA -0.078 4.333 4.340 0.119 0.000 0.200 393 Q C 2.476 178.245 176.000 -0.385 0.000 0.978 393 Q CA 1.393 56.867 55.803 -0.549 0.000 0.833 393 Q CB -0.386 27.880 28.738 -0.787 0.000 0.895 393 Q HN 0.657 nan 8.270 nan 0.000 0.427 394 A N 1.510 124.082 122.820 -0.414 0.000 1.902 394 A HA -0.218 4.173 4.320 0.119 0.000 0.217 394 A C 1.636 179.068 177.584 -0.253 0.000 1.181 394 A CA 1.775 53.494 52.037 -0.530 0.000 0.623 394 A CB -0.468 18.106 19.000 -0.711 0.000 0.818 394 A HN 0.236 nan 8.150 nan 0.000 0.443 395 D N 0.171 120.456 120.400 -0.192 0.000 2.178 395 D HA -0.122 4.589 4.640 0.119 0.000 0.201 395 D C 2.393 178.698 176.300 0.008 0.000 0.980 395 D CA 1.719 55.682 54.000 -0.062 0.000 0.842 395 D CB -0.333 40.455 40.800 -0.021 0.000 0.948 395 D HN 0.592 nan 8.370 nan 0.000 0.472 396 S N -0.205 115.498 115.700 0.006 0.000 2.474 396 S HA -0.120 4.421 4.470 0.119 0.000 0.235 396 S C 1.916 176.565 174.600 0.082 0.000 0.997 396 S CA 1.435 59.677 58.200 0.070 0.000 0.949 396 S CB -0.654 62.609 63.200 0.106 0.000 0.766 396 S HN 0.327 nan 8.310 nan 0.000 0.517 397 T N -2.902 111.690 114.554 0.063 0.000 3.113 397 T HA 0.497 4.918 4.350 0.119 0.000 0.256 397 T C 1.512 176.258 174.700 0.076 0.000 1.131 397 T CA 0.816 62.986 62.100 0.117 0.000 1.074 397 T CB -0.072 68.925 68.868 0.215 0.000 0.944 397 T HN 1.009 nan 8.240 nan 0.000 0.516 398 G N 0.613 109.434 108.800 0.034 0.000 2.336 398 G HA2 -0.121 3.910 3.960 0.119 0.000 0.194 398 G HA3 -0.121 3.910 3.960 0.119 0.000 0.194 398 G C 0.042 174.910 174.900 -0.054 0.000 0.999 398 G CA -0.182 44.920 45.100 0.004 0.000 0.669 398 G HN 0.500 nan 8.290 nan 0.000 0.482 399 M N -0.153 119.398 119.600 -0.083 0.000 2.163 399 M HA 0.654 5.206 4.480 0.119 0.000 0.305 399 M C -0.216 176.098 176.300 0.024 0.000 1.166 399 M CA -0.190 55.032 55.300 -0.131 0.000 1.132 399 M CB 0.718 33.211 32.600 -0.179 0.000 1.413 399 M HN 0.150 nan 8.290 nan 0.000 0.478 400 F N 2.838 122.683 119.950 -0.175 0.000 2.872 400 F HA 0.437 5.025 4.527 0.102 0.000 0.365 400 F C -0.604 175.116 175.800 -0.132 0.000 1.296 400 F CA -0.934 56.989 58.000 -0.127 0.000 1.199 400 F CB 0.414 39.353 39.000 -0.100 0.000 1.687 400 F HN 0.399 nan 8.300 nan 0.000 0.604 401 I N 0.632 121.016 120.570 -0.309 0.000 2.934 401 I HA 0.593 4.834 4.170 0.119 0.000 0.315 401 I C 0.141 176.050 176.117 -0.347 0.000 0.997 401 I CA -0.736 60.392 61.300 -0.287 0.000 1.184 401 I CB 1.142 38.976 38.000 -0.277 0.000 1.400 401 I HN 0.429 nan 8.210 nan 0.000 0.549 402 C N 1.142 120.260 119.300 -0.303 0.000 2.382 402 C HA 0.558 5.089 4.460 0.119 0.000 0.363 402 C C -1.066 173.532 174.990 -0.655 0.000 1.213 402 C CA -1.231 57.444 59.018 -0.570 0.000 2.363 402 C CB 0.746 28.213 27.740 -0.455 0.000 2.397 402 C HN 0.696 nan 8.230 nan 0.000 0.573 403 P HA -0.178 nan 4.420 nan 0.000 0.216 403 P C 1.135 178.119 177.300 -0.526 0.000 1.157 403 P CA 2.066 64.762 63.100 -0.673 0.000 0.880 403 P CB -0.279 30.960 31.700 -0.770 0.000 0.791 404 H N -1.709 117.136 119.070 -0.374 0.000 2.390 404 H HA -0.093 4.532 4.556 0.115 0.000 0.298 404 H C 1.801 176.994 175.328 -0.225 0.000 1.106 404 H CA 1.867 57.769 56.048 -0.244 0.000 1.297 404 H CB -1.069 28.583 29.762 -0.184 0.000 1.375 404 H HN 0.133 nan 8.280 nan 0.000 0.509 405 T N -0.507 113.950 114.554 -0.162 0.000 2.915 405 T HA -0.115 4.306 4.350 0.119 0.000 0.269 405 T C 2.375 176.951 174.700 -0.208 0.000 1.071 405 T CA 0.986 62.977 62.100 -0.181 0.000 1.132 405 T CB -0.558 68.180 68.868 -0.217 0.000 0.878 405 T HN 0.649 nan 8.240 nan 0.000 0.479 406 G N 1.318 109.971 108.800 -0.245 0.000 2.421 406 G HA2 -0.171 3.860 3.960 0.119 0.000 0.216 406 G HA3 -0.171 3.860 3.960 0.119 0.000 0.216 406 G C 1.682 176.486 174.900 -0.161 0.000 1.171 406 G CA 0.842 45.803 45.100 -0.232 0.000 0.775 406 G HN 0.430 nan 8.290 nan 0.000 0.543 407 V N 1.764 121.590 119.914 -0.145 0.000 2.287 407 V HA -0.188 4.003 4.120 0.119 0.000 0.248 407 V C 3.348 179.395 176.094 -0.077 0.000 1.053 407 V CA 2.131 64.374 62.300 -0.094 0.000 1.027 407 V CB -1.060 30.731 31.823 -0.053 0.000 0.646 407 V HN 0.494 nan 8.190 nan 0.000 0.447 408 A N -0.039 122.731 122.820 -0.084 0.000 1.865 408 A HA -0.195 4.196 4.320 0.119 0.000 0.217 408 A C 2.215 179.762 177.584 -0.061 0.000 1.191 408 A CA 2.102 54.092 52.037 -0.078 0.000 0.623 408 A CB -0.653 18.292 19.000 -0.093 0.000 0.826 408 A HN 0.510 nan 8.150 nan 0.000 0.444 409 L N -0.658 120.518 121.223 -0.079 0.000 2.131 409 L HA -0.148 4.263 4.340 0.119 0.000 0.210 409 L C 2.718 179.613 176.870 0.042 0.000 1.092 409 L CA 1.600 56.425 54.840 -0.025 0.000 0.759 409 L CB -0.862 41.127 42.059 -0.117 0.000 0.903 409 L HN 0.374 nan 8.230 nan 0.000 0.435 410 T N -0.055 114.501 114.554 0.002 0.000 2.777 410 T HA -0.146 4.275 4.350 0.119 0.000 0.266 410 T C 2.097 176.828 174.700 0.051 0.000 1.040 410 T CA 1.219 63.352 62.100 0.054 0.000 1.141 410 T CB -0.239 68.633 68.868 0.007 0.000 0.868 410 T HN 0.442 nan 8.240 nan 0.000 0.444 411 A N 1.465 124.275 122.820 -0.017 0.000 1.917 411 A HA -0.079 4.313 4.320 0.119 0.000 0.219 411 A C 2.244 179.790 177.584 -0.064 0.000 1.182 411 A CA 1.489 53.492 52.037 -0.056 0.000 0.633 411 A CB -0.863 18.093 19.000 -0.074 0.000 0.819 411 A HN 0.397 nan 8.150 nan 0.000 0.448 412 L N -1.505 119.701 121.223 -0.028 0.000 2.005 412 L HA -0.074 4.337 4.340 0.119 0.000 0.207 412 L C 2.228 179.102 176.870 0.007 0.000 1.072 412 L CA 2.445 57.266 54.840 -0.031 0.000 0.744 412 L CB -0.992 41.085 42.059 0.030 0.000 0.895 412 L HN 0.440 nan 8.230 nan 0.000 0.433 413 F N 0.444 120.382 119.950 -0.020 0.000 2.154 413 F HA -0.265 4.333 4.527 0.118 0.000 0.301 413 F C 2.210 177.988 175.800 -0.037 0.000 1.087 413 F CA 1.993 59.985 58.000 -0.013 0.000 1.274 413 F CB -0.259 38.750 39.000 0.015 0.000 1.009 413 F HN 0.105 nan 8.300 nan 0.000 0.485 414 K N 0.354 120.626 120.400 -0.215 0.000 1.991 414 K HA -0.095 4.296 4.320 0.119 0.000 0.207 414 K C 2.087 178.503 176.600 -0.306 0.000 1.045 414 K CA 1.749 57.844 56.287 -0.319 0.000 0.937 414 K CB -0.621 31.796 32.500 -0.137 0.000 0.720 414 K HN 0.293 nan 8.250 nan 0.000 0.438 415 L N 1.132 122.214 121.223 -0.234 0.000 2.263 415 L HA -0.219 4.192 4.340 0.119 0.000 0.216 415 L C 2.578 179.285 176.870 -0.272 0.000 1.111 415 L CA 0.931 55.614 54.840 -0.262 0.000 0.773 415 L CB -0.394 41.460 42.059 -0.342 0.000 0.906 415 L HN 0.194 nan 8.230 nan 0.000 0.439 416 R N 0.129 120.468 120.500 -0.269 0.000 2.062 416 R HA -0.078 4.334 4.340 0.119 0.000 0.229 416 R C 1.986 178.142 176.300 -0.240 0.000 1.128 416 R CA 1.334 57.300 56.100 -0.223 0.000 0.960 416 R CB -0.595 29.607 30.300 -0.164 0.000 0.855 416 R HN 0.429 nan 8.270 nan 0.000 0.432 417 N N 1.266 119.748 118.700 -0.362 0.000 2.223 417 N HA -0.135 4.676 4.740 0.119 0.000 0.185 417 N C 1.524 176.925 175.510 -0.182 0.000 1.016 417 N CA 1.042 53.914 53.050 -0.298 0.000 0.863 417 N CB -0.220 38.030 38.487 -0.394 0.000 0.983 417 N HN 0.349 nan 8.380 nan 0.000 0.429 418 Q N -0.454 119.243 119.800 -0.172 0.000 2.515 418 Q HA 0.151 4.562 4.340 0.119 0.000 0.212 418 Q C 0.754 176.705 176.000 -0.083 0.000 0.970 418 Q CA 0.484 56.222 55.803 -0.109 0.000 0.941 418 Q CB 0.121 28.802 28.738 -0.096 0.000 0.998 418 Q HN 0.439 nan 8.270 nan 0.000 0.518 419 G N 0.414 109.157 108.800 -0.096 0.000 2.153 419 G HA2 -0.287 3.744 3.960 0.119 0.000 0.252 419 G HA3 -0.287 3.744 3.960 0.119 0.000 0.252 419 G C 0.752 175.624 174.900 -0.047 0.000 0.994 419 G CA 0.407 45.470 45.100 -0.061 0.000 0.698 419 G HN 0.311 nan 8.290 nan 0.000 0.521 420 V N -0.243 119.613 119.914 -0.096 0.000 2.591 420 V HA 0.209 4.401 4.120 0.119 0.000 0.249 420 V C 1.514 177.506 176.094 -0.171 0.000 1.053 420 V CA 1.644 63.884 62.300 -0.100 0.000 1.068 420 V CB -0.002 31.722 31.823 -0.164 0.000 0.689 420 V HN 0.490 nan 8.190 nan 0.000 0.462 421 I N 0.739 121.143 120.570 -0.278 0.000 2.382 421 I HA 0.538 4.780 4.170 0.119 0.000 0.285 421 I C 0.329 176.401 176.117 -0.075 0.000 1.007 421 I CA -0.472 60.649 61.300 -0.299 0.000 1.142 421 I CB 1.341 38.989 38.000 -0.588 0.000 1.289 421 I HN 0.122 nan 8.210 nan 0.000 0.453 422 A N 8.171 131.023 122.820 0.053 0.000 2.386 422 A HA 0.385 4.776 4.320 0.119 0.000 0.246 422 A C -1.715 175.901 177.584 0.053 0.000 1.089 422 A CA -0.860 51.208 52.037 0.052 0.000 0.790 422 A CB -0.188 18.860 19.000 0.081 0.000 1.042 422 A HN 0.539 nan 8.150 nan 0.000 0.497 423 P HA -0.107 nan 4.420 nan 0.000 0.216 423 P C 1.353 178.702 177.300 0.081 0.000 1.153 423 P CA 2.194 65.326 63.100 0.054 0.000 0.848 423 P CB -0.065 31.659 31.700 0.040 0.000 0.787 424 T N -4.850 109.753 114.554 0.083 0.000 3.148 424 T HA 0.037 4.459 4.350 0.119 0.000 0.253 424 T C 0.305 175.070 174.700 0.108 0.000 1.134 424 T CA -0.082 62.074 62.100 0.093 0.000 1.051 424 T CB -0.923 67.988 68.868 0.071 0.000 0.959 424 T HN -0.090 nan 8.240 nan 0.000 0.525 425 D N 3.015 123.494 120.400 0.132 0.000 2.363 425 D HA 0.095 4.807 4.640 0.119 0.000 0.263 425 D C 0.315 176.724 176.300 0.181 0.000 1.258 425 D CA -0.016 54.089 54.000 0.175 0.000 0.907 425 D CB 0.387 41.369 40.800 0.304 0.000 1.107 425 D HN 0.354 nan 8.370 nan 0.000 0.495 426 R N 2.384 122.946 120.500 0.103 0.000 2.543 426 R HA 0.026 4.437 4.340 0.119 0.000 0.348 426 R C -0.663 175.693 176.300 0.093 0.000 0.981 426 R CA 0.373 56.510 56.100 0.061 0.000 1.019 426 R CB -0.284 29.930 30.300 -0.144 0.000 0.944 426 R HN 0.208 nan 8.270 nan 0.000 0.425 427 T N 3.719 118.402 114.554 0.215 0.000 2.797 427 T HA 0.363 4.784 4.350 0.119 0.000 0.279 427 T C -0.652 174.202 174.700 0.257 0.000 0.991 427 T CA -0.602 61.637 62.100 0.231 0.000 0.979 427 T CB 1.907 70.908 68.868 0.223 0.000 0.943 427 T HN 0.233 nan 8.240 nan 0.000 0.444 428 V N 3.522 123.556 119.914 0.200 0.000 2.495 428 V HA 0.518 4.709 4.120 0.119 0.000 0.298 428 V C -0.290 175.890 176.094 0.144 0.000 1.031 428 V CA -0.781 61.660 62.300 0.235 0.000 0.871 428 V CB 1.925 33.890 31.823 0.236 0.000 0.988 428 V HN 0.699 nan 8.190 nan 0.000 0.432 429 V N 5.268 125.254 119.914 0.120 0.000 2.417 429 V HA 0.431 4.622 4.120 0.119 0.000 0.291 429 V C -0.104 175.977 176.094 -0.022 0.000 1.024 429 V CA -0.631 61.679 62.300 0.017 0.000 0.861 429 V CB 2.009 33.831 31.823 -0.002 0.000 0.985 429 V HN 0.623 nan 8.190 nan 0.000 0.436 430 V N 3.924 123.773 119.914 -0.108 0.000 2.432 430 V HA 0.392 4.583 4.120 0.119 0.000 0.275 430 V C 0.440 176.457 176.094 -0.128 0.000 1.043 430 V CA -0.007 62.216 62.300 -0.128 0.000 0.925 430 V CB 1.643 33.270 31.823 -0.327 0.000 0.985 430 V HN 0.868 nan 8.190 nan 0.000 0.466 431 S N 2.760 118.409 115.700 -0.086 0.000 2.474 431 S HA 0.336 4.877 4.470 0.119 0.000 0.321 431 S C 0.935 175.545 174.600 0.016 0.000 1.080 431 S CA -0.015 58.140 58.200 -0.075 0.000 1.106 431 S CB 1.182 64.300 63.200 -0.136 0.000 0.984 431 S HN 0.998 nan 8.310 nan 0.000 0.464 432 T N 1.742 116.307 114.554 0.018 0.000 3.086 432 T HA 0.582 5.004 4.350 0.119 0.000 0.250 432 T C 0.335 175.176 174.700 0.235 0.000 1.074 432 T CA 0.209 62.372 62.100 0.105 0.000 0.988 432 T CB 0.073 68.931 68.868 -0.017 0.000 0.988 432 T HN 0.797 nan 8.240 nan 0.000 0.530 433 A N 0.626 123.593 122.820 0.246 0.000 2.517 433 A HA 0.521 4.912 4.320 0.119 0.000 0.297 433 A C -0.754 177.040 177.584 0.350 0.000 1.050 433 A CA -0.829 51.414 52.037 0.343 0.000 0.694 433 A CB 0.757 20.045 19.000 0.480 0.000 1.277 433 A HN 0.422 nan 8.150 nan 0.000 0.400 434 H N 1.149 120.363 119.070 0.240 0.000 2.897 434 H HA 0.103 4.694 4.556 0.058 0.000 0.347 434 H C 1.586 177.071 175.328 0.262 0.000 1.068 434 H CA 1.759 57.938 56.048 0.219 0.000 1.426 434 H CB 1.371 31.227 29.762 0.157 0.000 1.410 434 H HN 0.839 nan 8.280 nan 0.000 0.597 435 G N 4.487 113.340 108.800 0.089 0.000 2.448 435 G HA2 -0.178 3.854 3.960 0.119 0.000 0.219 435 G HA3 -0.178 3.854 3.960 0.119 0.000 0.219 435 G C 1.873 177.001 174.900 0.379 0.000 1.127 435 G CA 0.270 45.450 45.100 0.133 0.000 0.766 435 G HN 0.645 nan 8.290 nan 0.000 0.552 436 L N -0.277 121.413 121.223 0.778 0.000 2.353 436 L HA -0.033 4.378 4.340 0.119 0.000 0.220 436 L C 2.606 179.581 176.870 0.174 0.000 1.133 436 L CA 0.898 56.039 54.840 0.502 0.000 0.798 436 L CB -0.112 42.107 42.059 0.268 0.000 0.922 436 L HN 0.196 nan 8.230 nan 0.000 0.445 437 K N -0.584 119.828 120.400 0.019 0.000 2.459 437 K HA 0.010 4.401 4.320 0.119 0.000 0.193 437 K C 0.525 176.742 176.600 -0.639 0.000 1.030 437 K CA 0.698 56.752 56.287 -0.389 0.000 1.026 437 K CB 0.190 32.284 32.500 -0.677 0.000 0.809 437 K HN 0.226 nan 8.250 nan 0.000 0.504 438 F N 0.208 120.174 119.950 0.027 0.000 2.791 438 F HA 0.048 4.640 4.527 0.108 0.000 0.308 438 F C 1.898 177.682 175.800 -0.028 0.000 1.138 438 F CA -0.326 57.654 58.000 -0.033 0.000 1.294 438 F CB 0.073 39.007 39.000 -0.109 0.000 0.975 438 F HN -0.024 nan 8.300 nan 0.000 0.512 439 T N -2.213 112.430 114.554 0.149 0.000 2.665 439 T HA -0.330 4.091 4.350 0.119 0.000 0.268 439 T C 1.951 176.734 174.700 0.139 0.000 1.035 439 T CA 1.820 64.025 62.100 0.174 0.000 1.151 439 T CB -0.264 68.725 68.868 0.202 0.000 0.862 439 T HN 0.234 nan 8.240 nan 0.000 0.438 440 Q N 1.074 120.938 119.800 0.107 0.000 2.297 440 Q HA -0.029 4.382 4.340 0.119 0.000 0.208 440 Q C 2.380 178.443 176.000 0.105 0.000 0.981 440 Q CA 1.592 57.451 55.803 0.093 0.000 0.876 440 Q CB -0.847 27.930 28.738 0.066 0.000 0.921 440 Q HN 0.653 nan 8.270 nan 0.000 0.446 441 S N -0.601 115.170 115.700 0.117 0.000 2.345 441 S HA -0.087 4.455 4.470 0.119 0.000 0.219 441 S C 1.569 176.237 174.600 0.114 0.000 1.031 441 S CA 1.188 59.446 58.200 0.097 0.000 0.984 441 S CB -0.037 63.207 63.200 0.073 0.000 0.874 441 S HN 0.468 nan 8.310 nan 0.000 0.451 442 K N 0.656 121.128 120.400 0.121 0.000 2.097 442 K HA 0.028 4.419 4.320 0.119 0.000 0.205 442 K C 2.047 178.834 176.600 0.312 0.000 1.050 442 K CA 1.407 57.825 56.287 0.218 0.000 0.938 442 K CB -0.339 32.271 32.500 0.182 0.000 0.718 442 K HN 0.417 nan 8.250 nan 0.000 0.442 443 I N 1.822 122.517 120.570 0.209 0.000 2.099 443 I HA -0.315 3.927 4.170 0.119 0.000 0.239 443 I C 1.803 178.023 176.117 0.172 0.000 1.066 443 I CA 1.369 62.778 61.300 0.182 0.000 1.324 443 I CB -0.471 37.603 38.000 0.123 0.000 1.037 443 I HN 0.146 nan 8.210 nan 0.000 0.401 444 D N 0.279 120.760 120.400 0.135 0.000 2.126 444 D HA -0.283 4.429 4.640 0.119 0.000 0.190 444 D C 1.886 178.253 176.300 0.111 0.000 1.001 444 D CA 1.721 55.782 54.000 0.103 0.000 0.841 444 D CB -0.710 40.141 40.800 0.084 0.000 0.949 444 D HN 0.376 nan 8.370 nan 0.000 0.446 445 Y N 1.089 121.400 120.300 0.017 0.000 2.030 445 Y HA -0.320 4.303 4.550 0.122 0.000 0.274 445 Y C 2.504 178.348 175.900 -0.093 0.000 1.153 445 Y CA 2.285 60.347 58.100 -0.063 0.000 1.115 445 Y CB -0.713 37.670 38.460 -0.129 0.000 0.969 445 Y HN 0.143 nan 8.280 nan 0.000 0.488 446 H N -0.951 118.219 119.070 0.168 0.000 2.457 446 H HA -0.087 4.540 4.556 0.118 0.000 0.297 446 H C 1.958 177.278 175.328 -0.012 0.000 1.092 446 H CA 1.539 57.635 56.048 0.079 0.000 1.309 446 H CB -0.263 29.600 29.762 0.168 0.000 1.382 446 H HN 0.345 nan 8.280 nan 0.000 0.535 447 S N -0.235 115.513 115.700 0.081 0.000 2.583 447 S HA 0.038 4.579 4.470 0.119 0.000 0.239 447 S C 0.233 174.813 174.600 -0.034 0.000 0.966 447 S CA -0.483 57.735 58.200 0.030 0.000 0.973 447 S CB -0.439 62.790 63.200 0.048 0.000 0.794 447 S HN 0.434 nan 8.310 nan 0.000 0.463 448 N N 0.974 119.606 118.700 -0.114 0.000 2.701 448 N HA -0.228 4.583 4.740 0.119 0.000 0.250 448 N C 0.658 176.117 175.510 -0.085 0.000 1.046 448 N CA 0.675 53.634 53.050 -0.152 0.000 0.733 448 N CB -0.967 37.434 38.487 -0.144 0.000 0.973 448 N HN 0.750 nan 8.380 nan 0.000 0.541 449 A N -0.222 122.568 122.820 -0.049 0.000 2.308 449 A HA 0.241 4.632 4.320 0.119 0.000 0.217 449 A C 0.857 178.434 177.584 -0.011 0.000 1.216 449 A CA -0.121 51.905 52.037 -0.020 0.000 0.864 449 A CB 0.430 19.432 19.000 0.003 0.000 0.902 449 A HN 0.347 nan 8.150 nan 0.000 0.499 450 I N 1.945 122.505 120.570 -0.016 0.000 2.312 450 I HA 0.225 4.466 4.170 0.119 0.000 0.291 450 I C -2.387 173.724 176.117 -0.011 0.000 1.031 450 I CA -2.040 59.261 61.300 0.002 0.000 1.293 450 I CB 1.231 39.250 38.000 0.032 0.000 1.403 450 I HN 0.026 nan 8.210 nan 0.000 0.484 451 P HA 0.095 nan 4.420 nan 0.000 0.268 451 P C -0.456 176.839 177.300 -0.008 0.000 1.205 451 P CA 0.199 63.293 63.100 -0.010 0.000 0.771 451 P CB 0.350 32.047 31.700 -0.005 0.000 0.858 452 D N -0.853 119.539 120.400 -0.013 0.000 3.041 452 D HA -0.174 4.537 4.640 0.119 0.000 0.220 452 D C -0.131 176.162 176.300 -0.011 0.000 1.157 452 D CA 1.150 55.143 54.000 -0.011 0.000 0.876 452 D CB -1.430 39.366 40.800 -0.006 0.000 1.107 452 D HN 0.416 nan 8.370 nan 0.000 0.422 453 M N -1.009 118.579 119.600 -0.019 0.000 2.371 453 M HA 0.575 5.126 4.480 0.119 0.000 0.287 453 M C 0.488 176.757 176.300 -0.052 0.000 1.149 453 M CA -0.297 54.993 55.300 -0.016 0.000 0.929 453 M CB 1.893 34.503 32.600 0.016 0.000 1.683 453 M HN -0.147 nan 8.290 nan 0.000 0.470 454 A N 1.715 124.499 122.820 -0.059 0.000 1.873 454 A HA 0.049 4.440 4.320 0.119 0.000 0.215 454 A C 0.934 178.403 177.584 -0.193 0.000 1.186 454 A CA 1.479 53.452 52.037 -0.107 0.000 0.616 454 A CB -0.795 18.143 19.000 -0.104 0.000 0.823 454 A HN 1.172 nan 8.150 nan 0.000 0.442 455 C N -1.071 118.106 119.300 -0.204 0.000 4.545 455 C HA -0.149 4.382 4.460 0.119 0.000 0.300 455 C C 1.811 176.501 174.990 -0.499 0.000 1.337 455 C CA 0.603 59.250 59.018 -0.617 0.000 2.032 455 C CB -3.045 24.184 27.740 -0.852 0.000 1.236 455 C HN 0.849 nan 8.230 nan 0.000 0.774 456 R N -0.017 120.308 120.500 -0.292 0.000 2.127 456 R HA -0.088 4.323 4.340 0.119 0.000 0.238 456 R C 1.116 177.169 176.300 -0.411 0.000 1.134 456 R CA 2.149 58.013 56.100 -0.393 0.000 0.975 456 R CB -0.448 29.533 30.300 -0.533 0.000 0.865 456 R HN 0.540 nan 8.270 nan 0.000 0.447 457 F N 2.670 122.665 119.950 0.074 0.000 2.663 457 F HA 0.183 4.783 4.527 0.122 0.000 0.299 457 F C 0.562 176.449 175.800 0.144 0.000 1.143 457 F CA -0.566 57.518 58.000 0.140 0.000 1.387 457 F CB 0.116 39.232 39.000 0.194 0.000 1.019 457 F HN 0.030 nan 8.300 nan 0.000 0.523 458 S N -0.139 115.567 115.700 0.010 0.000 2.572 458 S HA 0.054 4.595 4.470 0.119 0.000 0.279 458 S C 0.191 174.933 174.600 0.238 0.000 1.341 458 S CA -0.649 57.529 58.200 -0.037 0.000 1.043 458 S CB 0.998 63.998 63.200 -0.333 0.000 0.887 458 S HN 0.324 nan 8.310 nan 0.000 0.516 459 N N 2.509 121.511 118.700 0.504 0.000 2.757 459 N HA 0.365 5.176 4.740 0.119 0.000 0.296 459 N C -2.651 172.967 175.510 0.180 0.000 1.874 459 N CA -1.909 51.317 53.050 0.295 0.000 0.885 459 N CB 0.363 39.009 38.487 0.265 0.000 1.242 459 N HN 0.521 nan 8.380 nan 0.000 0.488 460 P HA 0.365 nan 4.420 nan 0.000 0.274 460 P C -2.550 174.774 177.300 0.040 0.000 1.246 460 P CA -0.883 62.264 63.100 0.078 0.000 0.795 460 P CB -0.164 31.566 31.700 0.050 0.000 1.006 461 P HA 0.046 nan 4.420 nan 0.000 0.267 461 P C -0.652 176.642 177.300 -0.011 0.000 1.201 461 P CA 0.150 63.246 63.100 -0.007 0.000 0.775 461 P CB 0.215 31.910 31.700 -0.008 0.000 0.854 462 V N 3.099 122.995 119.914 -0.029 0.000 2.347 462 V HA 0.151 4.342 4.120 0.119 0.000 0.280 462 V C -0.006 176.069 176.094 -0.031 0.000 1.021 462 V CA -0.573 61.709 62.300 -0.029 0.000 0.847 462 V CB 1.170 32.966 31.823 -0.046 0.000 0.990 462 V HN 0.482 nan 8.190 nan 0.000 0.444 463 D N 3.344 123.731 120.400 -0.022 0.000 2.390 463 D HA 0.388 5.100 4.640 0.119 0.000 0.249 463 D C -0.269 176.016 176.300 -0.024 0.000 1.144 463 D CA 0.420 54.407 54.000 -0.021 0.000 0.880 463 D CB 2.129 42.920 40.800 -0.014 0.000 1.182 463 D HN 0.350 nan 8.370 nan 0.000 0.451 464 V N 2.307 122.206 119.914 -0.025 0.000 3.012 464 V HA 0.205 4.396 4.120 0.119 0.000 0.307 464 V C -0.900 175.182 176.094 -0.020 0.000 1.166 464 V CA -0.942 61.342 62.300 -0.027 0.000 0.974 464 V CB 2.369 34.167 31.823 -0.041 0.000 1.040 464 V HN 0.319 nan 8.190 nan 0.000 0.428 465 K N 3.183 123.573 120.400 -0.016 0.000 2.276 465 K HA 0.389 4.780 4.320 0.119 0.000 0.259 465 K C 0.556 177.154 176.600 -0.004 0.000 1.001 465 K CA 0.424 56.707 56.287 -0.007 0.000 0.927 465 K CB 1.137 33.636 32.500 -0.001 0.000 0.969 465 K HN 0.923 nan 8.250 nan 0.000 0.490 466 A N 2.208 125.031 122.820 0.005 0.000 2.916 466 A HA -0.009 4.382 4.320 0.119 0.000 0.254 466 A C -0.151 177.452 177.584 0.032 0.000 1.544 466 A CA 0.001 52.047 52.037 0.014 0.000 1.224 466 A CB -0.703 18.306 19.000 0.014 0.000 1.012 466 A HN 0.522 nan 8.150 nan 0.000 0.636 467 D N -1.125 119.294 120.400 0.031 0.000 2.391 467 D HA 0.353 5.064 4.640 0.119 0.000 0.245 467 D C 0.647 176.994 176.300 0.078 0.000 1.069 467 D CA -0.825 53.212 54.000 0.063 0.000 0.831 467 D CB 0.507 41.334 40.800 0.043 0.000 1.204 467 D HN 0.139 nan 8.370 nan 0.000 0.503 468 F N 3.755 123.704 119.950 -0.003 0.000 2.032 468 F HA -0.173 4.425 4.527 0.119 0.000 0.297 468 F C 1.955 177.754 175.800 -0.001 0.000 1.125 468 F CA 2.722 60.721 58.000 -0.002 0.000 1.202 468 F CB -0.486 38.513 39.000 -0.001 0.000 0.958 468 F HN 0.486 nan 8.300 nan 0.000 0.491 469 G N -0.630 108.188 108.800 0.030 0.000 2.440 469 G HA2 -0.238 3.793 3.960 0.119 0.000 0.218 469 G HA3 -0.238 3.793 3.960 0.119 0.000 0.218 469 G C 1.770 176.586 174.900 -0.140 0.000 1.154 469 G CA 1.118 46.172 45.100 -0.076 0.000 0.767 469 G HN 0.743 nan 8.290 nan 0.000 0.552 470 A N 0.232 123.006 122.820 -0.076 0.000 1.865 470 A HA 0.004 4.395 4.320 0.119 0.000 0.217 470 A C 2.631 180.145 177.584 -0.116 0.000 1.191 470 A CA 2.111 54.106 52.037 -0.069 0.000 0.623 470 A CB -0.843 18.136 19.000 -0.035 0.000 0.826 470 A HN 0.312 nan 8.150 nan 0.000 0.444 471 V N 0.120 119.941 119.914 -0.156 0.000 2.332 471 V HA -0.317 3.875 4.120 0.119 0.000 0.248 471 V C 2.634 178.589 176.094 -0.232 0.000 1.055 471 V CA 2.025 64.219 62.300 -0.176 0.000 1.038 471 V CB -0.768 30.958 31.823 -0.162 0.000 0.651 471 V HN 0.513 nan 8.190 nan 0.000 0.450 472 M N -0.273 119.099 119.600 -0.380 0.000 2.267 472 M HA -0.153 4.398 4.480 0.119 0.000 0.263 472 M C 1.719 177.920 176.300 -0.164 0.000 1.063 472 M CA 1.515 56.611 55.300 -0.340 0.000 1.090 472 M CB -1.228 31.070 32.600 -0.503 0.000 1.392 472 M HN 0.426 nan 8.290 nan 0.000 0.422 473 D N 0.217 120.540 120.400 -0.128 0.000 2.113 473 D HA -0.084 4.628 4.640 0.119 0.000 0.206 473 D C 2.135 178.411 176.300 -0.040 0.000 0.979 473 D CA 1.587 55.549 54.000 -0.063 0.000 0.862 473 D CB -0.855 39.918 40.800 -0.046 0.000 1.013 473 D HN 0.247 nan 8.370 nan 0.000 0.455 474 V N 0.213 120.098 119.914 -0.048 0.000 2.277 474 V HA -0.332 3.859 4.120 0.119 0.000 0.255 474 V C 2.324 178.416 176.094 -0.003 0.000 1.074 474 V CA 1.699 63.982 62.300 -0.029 0.000 1.058 474 V CB -1.252 30.537 31.823 -0.056 0.000 0.656 474 V HN 0.171 nan 8.190 nan 0.000 0.449 475 L N -0.775 120.428 121.223 -0.033 0.000 2.005 475 L HA -0.103 4.309 4.340 0.119 0.000 0.207 475 L C 3.037 179.952 176.870 0.075 0.000 1.072 475 L CA 2.070 56.917 54.840 0.010 0.000 0.744 475 L CB -0.791 41.245 42.059 -0.039 0.000 0.895 475 L HN 0.265 nan 8.230 nan 0.000 0.433 476 K N 0.465 120.878 120.400 0.022 0.000 2.015 476 K HA -0.207 4.184 4.320 0.119 0.000 0.216 476 K C 2.308 178.935 176.600 0.046 0.000 1.052 476 K CA 2.035 58.338 56.287 0.025 0.000 0.937 476 K CB -0.850 31.651 32.500 0.000 0.000 0.719 476 K HN 0.490 nan 8.250 nan 0.000 0.446 477 S N 0.737 116.467 115.700 0.049 0.000 2.404 477 S HA -0.260 4.282 4.470 0.119 0.000 0.216 477 S C 1.977 176.625 174.600 0.080 0.000 1.039 477 S CA 1.335 59.565 58.200 0.049 0.000 1.062 477 S CB -1.289 61.939 63.200 0.046 0.000 1.046 477 S HN 0.346 nan 8.310 nan 0.000 0.415 478 Y N 2.949 123.242 120.300 -0.012 0.000 1.782 478 Y HA -0.392 4.228 4.550 0.117 0.000 0.187 478 Y C 2.076 177.974 175.900 -0.004 0.000 1.078 478 Y CA 2.212 60.308 58.100 -0.005 0.000 0.905 478 Y CB -1.166 37.289 38.460 -0.007 0.000 0.749 478 Y HN 0.335 nan 8.280 nan 0.000 0.580 479 L N -0.405 120.812 121.223 -0.010 0.000 1.941 479 L HA -0.065 4.346 4.340 0.119 0.000 0.224 479 L C 1.479 178.288 176.870 -0.101 0.000 1.081 479 L CA 1.663 56.442 54.840 -0.102 0.000 0.784 479 L CB -1.451 40.657 42.059 0.083 0.000 0.894 479 L HN 0.785 nan 8.230 nan 0.000 0.436 480 G N -2.531 106.250 108.800 -0.032 0.000 2.357 480 G HA2 0.274 4.305 3.960 0.119 0.000 0.643 480 G HA3 0.274 4.305 3.960 0.119 0.000 0.643 480 G C -1.052 173.840 174.900 -0.015 0.000 1.358 480 G CA -0.363 44.718 45.100 -0.032 0.000 0.986 480 G HN 0.300 nan 8.290 nan 0.000 0.620 481 S N 0.000 115.692 115.700 -0.014 0.000 2.498 481 S HA 0.000 4.541 4.470 0.119 0.000 0.327 481 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 481 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 481 S HN 0.000 nan 8.310 nan 0.000 0.517