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 2nu8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNTPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTVL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.666 174.600 0.109 0.000 1.055 1 S CA 0.000 58.281 58.200 0.135 0.000 1.107 1 S CB 0.000 63.258 63.200 0.096 0.000 0.593 2 I N -0.936 119.689 120.570 0.092 0.000 3.042 2 I HA 0.706 4.876 4.170 0.000 0.000 0.310 2 I C 0.835 176.934 176.117 -0.031 0.000 1.117 2 I CA -1.476 59.820 61.300 -0.007 0.000 1.003 2 I CB 1.385 39.303 38.000 -0.136 0.000 1.228 2 I HN 0.900 nan 8.210 nan 0.000 0.443 3 L N 1.107 122.296 121.223 -0.057 0.000 3.363 3 L HA -0.291 4.049 4.340 0.000 0.000 0.346 3 L C 0.243 177.093 176.870 -0.033 0.000 3.762 3 L CA 2.211 57.016 54.840 -0.057 0.000 1.796 3 L CB -1.300 40.713 42.059 -0.077 0.000 3.000 3 L HN 0.846 nan 8.230 nan 0.000 0.779 4 I N -2.354 118.206 120.570 -0.015 0.000 2.969 4 I HA 0.810 4.981 4.170 0.000 0.000 0.307 4 I C -1.133 174.992 176.117 0.015 0.000 1.149 4 I CA -0.589 60.707 61.300 -0.005 0.000 1.008 4 I CB 2.249 40.241 38.000 -0.013 0.000 1.232 4 I HN 0.246 nan 8.210 nan 0.000 0.435 5 D N 1.761 122.173 120.400 0.020 0.000 2.838 5 D HA 0.213 4.853 4.640 0.000 0.000 0.334 5 D C 0.087 176.410 176.300 0.038 0.000 1.315 5 D CA -0.715 53.305 54.000 0.035 0.000 0.917 5 D CB 0.747 41.566 40.800 0.032 0.000 1.435 5 D HN 0.694 nan 8.370 nan 0.000 0.517 6 K N -0.725 119.701 120.400 0.043 0.000 2.360 6 K HA -0.072 4.248 4.320 0.000 0.000 0.201 6 K C 0.468 177.087 176.600 0.031 0.000 1.046 6 K CA 1.004 57.317 56.287 0.043 0.000 0.940 6 K CB -0.404 32.117 32.500 0.036 0.000 0.748 6 K HN 0.175 nan 8.250 nan 0.000 0.465 7 N N 0.787 119.501 118.700 0.022 0.000 2.373 7 N HA -0.010 4.730 4.740 0.000 0.000 0.181 7 N C -0.286 175.229 175.510 0.009 0.000 1.082 7 N CA 0.388 53.447 53.050 0.014 0.000 0.885 7 N CB 0.340 38.833 38.487 0.010 0.000 0.977 7 N HN 0.115 nan 8.380 nan 0.000 0.462 8 T N 2.149 116.709 114.554 0.010 0.000 2.831 8 T HA 0.036 4.386 4.350 0.000 0.000 0.291 8 T C 0.481 175.182 174.700 0.002 0.000 0.981 8 T CA 0.503 62.604 62.100 0.001 0.000 1.174 8 T CB 0.417 69.285 68.868 -0.000 0.000 0.929 8 T HN -0.030 nan 8.240 nan 0.000 0.532 9 K N 2.742 123.138 120.400 -0.007 0.000 2.227 9 K HA 0.539 4.859 4.320 0.000 0.000 0.280 9 K C -0.683 175.906 176.600 -0.019 0.000 1.041 9 K CA -0.545 55.737 56.287 -0.009 0.000 0.905 9 K CB 1.145 33.637 32.500 -0.013 0.000 1.068 9 K HN 0.315 nan 8.250 nan 0.000 0.470 10 V N 4.918 124.821 119.914 -0.018 0.000 2.656 10 V HA 0.520 4.640 4.120 0.000 0.000 0.307 10 V C -0.164 175.899 176.094 -0.052 0.000 1.051 10 V CA -1.032 61.252 62.300 -0.027 0.000 0.893 10 V CB 1.371 33.189 31.823 -0.008 0.000 0.999 10 V HN 0.673 nan 8.190 nan 0.000 0.426 11 I N 0.697 121.229 120.570 -0.063 0.000 2.797 11 I HA 0.822 4.992 4.170 0.000 0.000 0.307 11 I C -0.479 175.586 176.117 -0.087 0.000 1.033 11 I CA -0.554 60.681 61.300 -0.109 0.000 1.071 11 I CB 2.018 39.971 38.000 -0.079 0.000 1.255 11 I HN 0.675 nan 8.210 nan 0.000 0.445 12 C N 3.702 122.906 119.300 -0.160 0.000 2.319 12 C HA 0.469 4.929 4.460 0.000 0.000 0.323 12 C C -0.227 174.826 174.990 0.104 0.000 1.277 12 C CA -0.162 58.872 59.018 0.027 0.000 1.517 12 C CB 0.865 28.695 27.740 0.150 0.000 2.206 12 C HN 0.891 nan 8.230 nan 0.000 0.486 13 Q N 3.156 123.040 119.800 0.141 0.000 2.274 13 Q HA 0.488 4.828 4.340 0.000 0.000 0.256 13 Q C 0.945 177.085 176.000 0.234 0.000 0.927 13 Q CA 0.653 56.546 55.803 0.150 0.000 0.939 13 Q CB 1.486 30.277 28.738 0.088 0.000 1.201 13 Q HN 1.263 nan 8.270 nan 0.000 0.426 14 G N 2.063 111.005 108.800 0.236 0.000 2.131 14 G HA2 -0.291 3.669 3.960 0.000 0.000 0.223 14 G HA3 -0.291 3.669 3.960 0.000 0.000 0.223 14 G C 0.232 175.309 174.900 0.295 0.000 0.990 14 G CA -0.011 45.234 45.100 0.242 0.000 0.671 14 G HN 0.687 nan 8.290 nan 0.000 0.521 15 F N 2.501 122.520 119.950 0.115 0.000 2.115 15 F HA -0.156 4.371 4.527 0.000 0.000 0.300 15 F C 2.663 178.465 175.800 0.003 0.000 1.092 15 F CA 2.952 61.015 58.000 0.105 0.000 1.245 15 F CB -0.534 38.532 39.000 0.111 0.000 0.995 15 F HN 0.444 nan 8.300 nan 0.000 0.481 16 T N -2.262 112.178 114.554 -0.189 0.000 3.107 16 T HA 0.353 4.703 4.350 0.000 0.000 0.249 16 T C 1.244 175.806 174.700 -0.230 0.000 1.096 16 T CA 0.235 61.993 62.100 -0.570 0.000 1.012 16 T CB -0.850 67.711 68.868 -0.511 0.000 0.977 16 T HN 0.299 nan 8.240 nan 0.000 0.527 17 G N 0.854 109.622 108.800 -0.055 0.000 2.621 17 G HA2 0.401 4.361 3.960 0.000 0.000 0.271 17 G HA3 0.401 4.361 3.960 0.000 0.000 0.271 17 G C 0.865 175.775 174.900 0.016 0.000 1.236 17 G CA -0.207 44.896 45.100 0.005 0.000 0.958 17 G HN 0.213 nan 8.290 nan 0.000 0.512 18 S N -0.269 115.451 115.700 0.034 0.000 2.343 18 S HA -0.147 4.323 4.470 0.000 0.000 0.219 18 S C 2.398 177.025 174.600 0.045 0.000 1.033 18 S CA 1.236 59.457 58.200 0.035 0.000 1.014 18 S CB -0.251 62.963 63.200 0.025 0.000 0.915 18 S HN 0.555 nan 8.310 nan 0.000 0.435 19 Q N 0.751 120.591 119.800 0.067 0.000 2.119 19 Q HA 0.038 4.378 4.340 0.000 0.000 0.201 19 Q C 2.486 178.363 176.000 -0.204 0.000 0.972 19 Q CA 1.440 57.290 55.803 0.078 0.000 0.847 19 Q CB -1.152 27.735 28.738 0.248 0.000 0.903 19 Q HN 0.609 nan 8.270 nan 0.000 0.433 20 G N 0.282 108.962 108.800 -0.201 0.000 2.418 20 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 20 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 20 G C 1.491 176.341 174.900 -0.082 0.000 1.158 20 G CA 1.453 46.394 45.100 -0.264 0.000 0.771 20 G HN 0.324 nan 8.290 nan 0.000 0.545 21 T N 0.603 115.149 114.554 -0.014 0.000 2.668 21 T HA -0.091 4.259 4.350 0.000 0.000 0.262 21 T C 1.934 176.580 174.700 -0.090 0.000 1.045 21 T CA 1.142 63.245 62.100 0.006 0.000 1.152 21 T CB -0.353 68.564 68.868 0.083 0.000 0.864 21 T HN 0.215 nan 8.240 nan 0.000 0.419 22 F N 1.849 121.676 119.950 -0.204 0.000 2.091 22 F HA -0.228 4.299 4.527 0.000 0.000 0.299 22 F C 2.475 178.067 175.800 -0.347 0.000 1.103 22 F CA 1.655 59.478 58.000 -0.294 0.000 1.228 22 F CB -0.355 38.410 39.000 -0.392 0.000 0.984 22 F HN 0.307 nan 8.300 nan 0.000 0.477 23 H N -1.318 117.640 119.070 -0.188 0.000 2.529 23 H HA 0.050 4.606 4.556 0.000 0.000 0.277 23 H C 2.420 177.653 175.328 -0.159 0.000 0.999 23 H CA 1.115 57.031 56.048 -0.220 0.000 1.256 23 H CB -0.253 29.416 29.762 -0.154 0.000 1.402 23 H HN 0.279 nan 8.280 nan 0.000 0.566 24 S N 0.399 116.088 115.700 -0.019 0.000 2.414 24 S HA -0.077 4.393 4.470 0.000 0.000 0.227 24 S C 1.967 176.570 174.600 0.004 0.000 1.022 24 S CA 0.558 58.830 58.200 0.120 0.000 0.958 24 S CB 0.176 63.611 63.200 0.393 0.000 0.797 24 S HN 0.504 nan 8.310 nan 0.000 0.493 25 E N 0.881 120.989 120.200 -0.153 0.000 2.077 25 E HA -0.156 4.194 4.350 0.000 0.000 0.193 25 E C 2.300 178.780 176.600 -0.200 0.000 0.989 25 E CA 0.914 57.189 56.400 -0.208 0.000 0.800 25 E CB -0.044 29.457 29.700 -0.332 0.000 0.746 25 E HN 0.343 nan 8.360 nan 0.000 0.452 26 Q N 0.062 119.689 119.800 -0.288 0.000 2.084 26 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 26 Q C 2.212 178.201 176.000 -0.018 0.000 0.978 26 Q CA 1.416 57.113 55.803 -0.176 0.000 0.844 26 Q CB -0.490 28.137 28.738 -0.184 0.000 0.898 26 Q HN 0.263 nan 8.270 nan 0.000 0.426 27 A N 0.868 123.694 122.820 0.010 0.000 1.902 27 A HA -0.153 4.167 4.320 0.000 0.000 0.217 27 A C 2.223 179.863 177.584 0.094 0.000 1.181 27 A CA 1.175 53.248 52.037 0.059 0.000 0.623 27 A CB -0.708 18.336 19.000 0.074 0.000 0.818 27 A HN 0.311 nan 8.150 nan 0.000 0.443 28 I N -0.362 120.242 120.570 0.057 0.000 2.226 28 I HA -0.286 3.884 4.170 0.000 0.000 0.245 28 I C 2.950 179.094 176.117 0.046 0.000 1.100 28 I CA 1.082 62.412 61.300 0.051 0.000 1.374 28 I CB -0.266 37.751 38.000 0.029 0.000 1.057 28 I HN 0.369 nan 8.210 nan 0.000 0.413 29 A N -0.334 122.503 122.820 0.029 0.000 1.972 29 A HA -0.278 4.042 4.320 0.000 0.000 0.219 29 A C 2.212 179.833 177.584 0.062 0.000 1.169 29 A CA 1.341 53.392 52.037 0.024 0.000 0.635 29 A CB -0.945 18.056 19.000 0.002 0.000 0.810 29 A HN 0.533 nan 8.150 nan 0.000 0.446 30 Y N -0.156 120.129 120.300 -0.024 0.000 2.509 30 Y HA 0.200 4.750 4.550 0.000 0.000 0.293 30 Y C 1.676 177.572 175.900 -0.007 0.000 1.133 30 Y CA 1.042 59.133 58.100 -0.015 0.000 1.283 30 Y CB 0.024 38.473 38.460 -0.019 0.000 1.001 30 Y HN 0.484 nan 8.280 nan 0.000 0.555 31 G N -0.364 108.500 108.800 0.107 0.000 2.159 31 G HA2 -0.250 3.710 3.960 0.000 0.000 0.227 31 G HA3 -0.250 3.710 3.960 0.000 0.000 0.227 31 G C 0.277 175.244 174.900 0.111 0.000 0.986 31 G CA 0.197 45.331 45.100 0.056 0.000 0.651 31 G HN 0.303 nan 8.290 nan 0.000 0.523 32 T N 1.317 115.972 114.554 0.168 0.000 2.928 32 T HA 0.294 4.644 4.350 0.000 0.000 0.305 32 T C 0.923 175.666 174.700 0.072 0.000 1.035 32 T CA 0.364 62.538 62.100 0.123 0.000 1.145 32 T CB 0.735 69.662 68.868 0.097 0.000 0.963 32 T HN 0.286 nan 8.240 nan 0.000 0.545 33 K N 3.885 124.315 120.400 0.051 0.000 2.449 33 K HA 0.135 4.455 4.320 0.000 0.000 0.237 33 K C 0.152 176.766 176.600 0.023 0.000 1.265 33 K CA -0.223 56.085 56.287 0.034 0.000 1.193 33 K CB -0.054 32.461 32.500 0.025 0.000 1.515 33 K HN 0.358 nan 8.250 nan 0.000 0.259 34 M N 1.828 121.445 119.600 0.028 0.000 2.219 34 M HA -0.011 4.469 4.480 0.000 0.000 0.353 34 M C 1.185 177.485 176.300 -0.001 0.000 1.304 34 M CA 0.300 55.603 55.300 0.005 0.000 1.115 34 M CB 0.843 33.461 32.600 0.031 0.000 1.664 34 M HN 0.252 nan 8.290 nan 0.000 0.459 35 V N 0.238 120.137 119.914 -0.026 0.000 3.502 35 V HA 0.694 4.814 4.120 0.000 0.000 0.288 35 V C 0.522 176.630 176.094 0.022 0.000 1.461 35 V CA 0.539 62.846 62.300 0.011 0.000 1.029 35 V CB 0.201 32.036 31.823 0.020 0.000 0.843 35 V HN 0.939 nan 8.190 nan 0.000 0.438 36 G N -1.327 107.411 108.800 -0.104 0.000 2.320 36 G HA2 0.603 4.563 3.960 0.000 0.000 0.296 36 G HA3 0.603 4.563 3.960 0.000 0.000 0.296 36 G C -0.762 173.816 174.900 -0.536 0.000 1.306 36 G CA 0.070 45.093 45.100 -0.129 0.000 0.836 36 G HN 0.989 nan 8.290 nan 0.000 0.517 37 G N -1.973 106.588 108.800 -0.398 0.000 2.695 37 G HA2 0.725 4.685 3.960 0.000 0.000 0.290 37 G HA3 0.725 4.685 3.960 0.000 0.000 0.290 37 G C -1.807 173.183 174.900 0.149 0.000 1.410 37 G CA -0.442 44.408 45.100 -0.417 0.000 0.844 37 G HN 1.336 nan 8.290 nan 0.000 0.478 38 V N 0.459 120.480 119.914 0.178 0.000 2.443 38 V HA 0.685 4.805 4.120 0.000 0.000 0.293 38 V C -0.452 175.742 176.094 0.166 0.000 1.021 38 V CA -0.533 61.883 62.300 0.192 0.000 0.848 38 V CB 1.705 33.608 31.823 0.133 0.000 0.998 38 V HN 0.782 nan 8.190 nan 0.000 0.424 39 T N 6.820 121.452 114.554 0.130 0.000 2.985 39 T HA 0.369 4.719 4.350 0.000 0.000 0.315 39 T C -2.839 171.883 174.700 0.037 0.000 1.001 39 T CA -1.204 60.939 62.100 0.071 0.000 1.016 39 T CB 1.993 70.884 68.868 0.038 0.000 0.993 39 T HN 0.303 nan 8.240 nan 0.000 0.454 40 P HA 0.221 nan 4.420 nan 0.000 0.261 40 P C 1.089 178.379 177.300 -0.017 0.000 1.183 40 P CA 1.301 64.400 63.100 -0.002 0.000 0.761 40 P CB 0.348 32.028 31.700 -0.032 0.000 0.785 41 G N 3.189 111.984 108.800 -0.008 0.000 2.213 41 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 41 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 41 G C 0.649 175.538 174.900 -0.017 0.000 0.992 41 G CA -0.150 44.940 45.100 -0.018 0.000 0.632 41 G HN 0.537 nan 8.290 nan 0.000 0.511 42 K N 0.788 121.181 120.400 -0.012 0.000 2.564 42 K HA 0.397 4.717 4.320 0.000 0.000 0.205 42 K C 1.211 177.799 176.600 -0.020 0.000 1.053 42 K CA 0.094 56.366 56.287 -0.024 0.000 1.072 42 K CB 1.111 33.585 32.500 -0.044 0.000 0.822 42 K HN 0.395 nan 8.250 nan 0.000 0.497 43 G N -0.141 108.659 108.800 0.001 0.000 2.491 43 G HA2 0.313 4.273 3.960 0.000 0.000 0.238 43 G HA3 0.313 4.273 3.960 0.000 0.000 0.238 43 G C 0.943 175.819 174.900 -0.040 0.000 1.277 43 G CA 0.553 45.651 45.100 -0.003 0.000 0.851 43 G HN 0.344 nan 8.290 nan 0.000 0.573 44 G N 0.300 109.038 108.800 -0.104 0.000 2.176 44 G HA2 -0.140 3.820 3.960 0.000 0.000 0.253 44 G HA3 -0.140 3.820 3.960 0.000 0.000 0.253 44 G C 0.665 175.513 174.900 -0.087 0.000 0.979 44 G CA 1.275 46.321 45.100 -0.090 0.000 0.641 44 G HN 1.734 nan 8.290 nan 0.000 0.530 45 T N -1.982 112.518 114.554 -0.090 0.000 2.910 45 T HA 0.773 5.123 4.350 0.000 0.000 0.279 45 T C 0.165 174.832 174.700 -0.056 0.000 0.989 45 T CA 0.474 62.540 62.100 -0.057 0.000 0.968 45 T CB 2.215 71.059 68.868 -0.041 0.000 1.135 45 T HN 1.427 nan 8.240 nan 0.000 0.562 46 T N -0.982 113.566 114.554 -0.009 0.000 2.893 46 T HA 0.583 4.933 4.350 0.000 0.000 0.291 46 T C -1.481 173.277 174.700 0.096 0.000 1.028 46 T CA -0.690 61.429 62.100 0.033 0.000 0.995 46 T CB 1.445 70.318 68.868 0.009 0.000 1.051 46 T HN 1.075 nan 8.240 nan 0.000 0.470 47 H N 2.946 122.010 119.070 -0.010 0.000 2.947 47 H HA 0.501 5.057 4.556 0.000 0.000 0.354 47 H C 0.363 175.637 175.328 -0.089 0.000 1.085 47 H CA -0.843 55.119 56.048 -0.144 0.000 1.253 47 H CB 0.940 30.487 29.762 -0.359 0.000 1.757 47 H HN 0.876 nan 8.280 nan 0.000 0.523 48 L N 4.223 125.171 121.223 -0.458 0.000 3.839 48 L HA -0.282 4.058 4.340 0.000 0.000 0.416 48 L C 1.154 177.996 176.870 -0.046 0.000 1.195 48 L CA 0.931 55.602 54.840 -0.281 0.000 0.946 48 L CB -1.735 40.149 42.059 -0.292 0.000 1.891 48 L HN 1.154 nan 8.230 nan 0.000 0.963 49 G N -0.762 108.023 108.800 -0.025 0.000 2.166 49 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 49 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 49 G C 0.072 175.013 174.900 0.069 0.000 0.986 49 G CA 0.798 45.909 45.100 0.018 0.000 0.683 49 G HN 0.391 nan 8.290 nan 0.000 0.527 50 L N 0.750 122.061 121.223 0.147 0.000 2.323 50 L HA 0.593 4.933 4.340 0.000 0.000 0.265 50 L C -1.978 174.977 176.870 0.141 0.000 1.012 50 L CA -2.740 52.199 54.840 0.165 0.000 0.820 50 L CB 2.456 44.652 42.059 0.229 0.000 1.334 50 L HN -0.140 nan 8.230 nan 0.000 0.427 51 P HA 0.105 nan 4.420 nan 0.000 0.276 51 P C -0.951 176.121 177.300 -0.378 0.000 1.230 51 P CA -0.143 62.797 63.100 -0.267 0.000 0.776 51 P CB 1.379 32.825 31.700 -0.424 0.000 0.888 52 V N 4.535 124.231 119.914 -0.363 0.000 2.483 52 V HA 0.399 4.519 4.120 0.000 0.000 0.295 52 V C 0.139 175.941 176.094 -0.487 0.000 1.035 52 V CA -0.244 61.946 62.300 -0.182 0.000 0.896 52 V CB 0.518 32.356 31.823 0.025 0.000 0.986 52 V HN 0.378 nan 8.190 nan 0.000 0.447 53 F N 1.900 121.889 119.950 0.065 0.000 2.556 53 F HA 0.519 5.046 4.527 -0.000 0.000 0.327 53 F C 1.320 177.136 175.800 0.027 0.000 1.059 53 F CA -0.872 57.147 58.000 0.032 0.000 0.953 53 F CB 1.356 40.362 39.000 0.011 0.000 1.227 53 F HN 0.306 nan 8.300 nan 0.000 0.478 54 N N -0.328 118.498 118.700 0.209 0.000 2.354 54 N HA -0.041 4.699 4.740 0.000 0.000 0.179 54 N C 0.379 175.949 175.510 0.100 0.000 1.021 54 N CA 1.064 54.181 53.050 0.113 0.000 0.887 54 N CB 0.073 38.605 38.487 0.076 0.000 0.974 54 N HN 0.759 nan 8.380 nan 0.000 0.437 55 T N -4.075 110.548 114.554 0.114 0.000 2.883 55 T HA 0.400 4.750 4.350 0.000 0.000 0.296 55 T C 1.184 175.898 174.700 0.023 0.000 1.117 55 T CA -0.796 61.336 62.100 0.053 0.000 1.006 55 T CB 1.643 70.524 68.868 0.022 0.000 1.191 55 T HN -0.258 nan 8.240 nan 0.000 0.508 56 V N 1.477 121.386 119.914 -0.008 0.000 2.427 56 V HA -0.078 4.043 4.120 0.000 0.000 0.248 56 V C 2.884 178.911 176.094 -0.110 0.000 1.051 56 V CA 1.546 63.816 62.300 -0.051 0.000 1.048 56 V CB -0.918 30.884 31.823 -0.035 0.000 0.666 56 V HN 0.831 nan 8.190 nan 0.000 0.456 57 R N 0.030 120.480 120.500 -0.084 0.000 2.096 57 R HA -0.159 4.181 4.340 0.000 0.000 0.235 57 R C 2.283 178.485 176.300 -0.164 0.000 1.127 57 R CA 1.574 57.612 56.100 -0.103 0.000 0.968 57 R CB -0.266 29.996 30.300 -0.064 0.000 0.861 57 R HN 0.622 nan 8.270 nan 0.000 0.440 58 E N 0.641 120.741 120.200 -0.166 0.000 2.047 58 E HA -0.162 4.188 4.350 0.000 0.000 0.191 58 E C 2.151 178.334 176.600 -0.695 0.000 0.987 58 E CA 1.092 57.345 56.400 -0.244 0.000 0.799 58 E CB -0.137 29.538 29.700 -0.042 0.000 0.752 58 E HN 0.353 nan 8.360 nan 0.000 0.449 59 A N 1.070 123.371 122.820 -0.866 0.000 1.892 59 A HA -0.190 4.130 4.320 0.000 0.000 0.218 59 A C 2.523 179.691 177.584 -0.693 0.000 1.188 59 A CA 1.502 52.747 52.037 -1.321 0.000 0.631 59 A CB -0.835 17.870 19.000 -0.492 0.000 0.822 59 A HN 0.134 nan 8.150 nan 0.000 0.447 60 V N -0.371 119.316 119.914 -0.377 0.000 2.407 60 V HA -0.220 3.900 4.120 0.000 0.000 0.248 60 V C 3.013 178.984 176.094 -0.205 0.000 1.055 60 V CA 1.914 64.078 62.300 -0.228 0.000 1.049 60 V CB -1.118 30.617 31.823 -0.147 0.000 0.662 60 V HN 0.637 nan 8.190 nan 0.000 0.455 61 A N -0.198 122.488 122.820 -0.223 0.000 1.930 61 A HA -0.005 4.315 4.320 0.000 0.000 0.217 61 A C 2.363 179.859 177.584 -0.147 0.000 1.175 61 A CA 1.814 53.760 52.037 -0.151 0.000 0.627 61 A CB -0.593 18.334 19.000 -0.122 0.000 0.815 61 A HN 0.545 nan 8.150 nan 0.000 0.443 62 A N -0.755 121.917 122.820 -0.246 0.000 1.970 62 A HA 0.031 4.351 4.320 0.000 0.000 0.216 62 A C 2.264 179.808 177.584 -0.067 0.000 1.170 62 A CA 2.244 54.200 52.037 -0.135 0.000 0.645 62 A CB -0.670 18.250 19.000 -0.132 0.000 0.816 62 A HN 0.757 nan 8.150 nan 0.000 0.447 63 T N -6.203 108.274 114.554 -0.129 0.000 2.971 63 T HA 0.419 4.769 4.350 0.000 0.000 0.252 63 T C 1.413 176.082 174.700 -0.052 0.000 1.022 63 T CA 1.129 63.201 62.100 -0.047 0.000 0.980 63 T CB 0.311 69.165 68.868 -0.023 0.000 1.044 63 T HN 1.670 nan 8.240 nan 0.000 0.501 64 G N 1.846 110.599 108.800 -0.078 0.000 2.162 64 G HA2 -0.072 3.888 3.960 0.000 0.000 0.260 64 G HA3 -0.072 3.888 3.960 0.000 0.000 0.260 64 G C 0.389 175.256 174.900 -0.054 0.000 0.976 64 G CA 0.048 45.113 45.100 -0.058 0.000 0.655 64 G HN 1.307 nan 8.290 nan 0.000 0.533 65 A N 0.229 123.009 122.820 -0.065 0.000 2.540 65 A HA 0.566 4.886 4.320 0.000 0.000 0.239 65 A C 1.555 179.106 177.584 -0.055 0.000 1.061 65 A CA 1.710 53.714 52.037 -0.055 0.000 0.758 65 A CB 0.216 19.178 19.000 -0.064 0.000 0.991 65 A HN 1.589 nan 8.150 nan 0.000 0.502 66 T N -1.016 113.512 114.554 -0.044 0.000 3.054 66 T HA 0.557 4.907 4.350 0.000 0.000 0.255 66 T C 0.355 175.029 174.700 -0.044 0.000 1.035 66 T CA 0.537 62.611 62.100 -0.043 0.000 0.941 66 T CB -0.015 68.832 68.868 -0.036 0.000 1.026 66 T HN 1.511 nan 8.240 nan 0.000 0.533 67 A N 0.596 123.391 122.820 -0.042 0.000 2.414 67 A HA 0.806 5.126 4.320 0.000 0.000 0.306 67 A C -0.534 177.025 177.584 -0.042 0.000 1.054 67 A CA -0.756 51.256 52.037 -0.042 0.000 0.724 67 A CB 2.029 21.007 19.000 -0.036 0.000 1.267 67 A HN 0.238 nan 8.150 nan 0.000 0.418 68 S N 0.484 116.157 115.700 -0.044 0.000 2.538 68 S HA 0.653 5.123 4.470 0.000 0.000 0.288 68 S C -1.264 173.311 174.600 -0.042 0.000 1.108 68 S CA -0.428 57.749 58.200 -0.038 0.000 0.971 68 S CB 1.491 64.669 63.200 -0.036 0.000 1.041 68 S HN 1.809 nan 8.310 nan 0.000 0.483 69 V N 6.223 126.123 119.914 -0.022 0.000 2.581 69 V HA 0.675 4.795 4.120 0.000 0.000 0.303 69 V C -0.994 175.049 176.094 -0.086 0.000 1.041 69 V CA -0.763 61.496 62.300 -0.069 0.000 0.907 69 V CB 1.377 33.200 31.823 -0.000 0.000 0.994 69 V HN 0.897 nan 8.190 nan 0.000 0.442 70 I N 6.826 127.258 120.570 -0.230 0.000 2.389 70 I HA 0.388 4.558 4.170 0.000 0.000 0.288 70 I C -1.216 174.689 176.117 -0.353 0.000 0.999 70 I CA -0.397 60.803 61.300 -0.168 0.000 1.129 70 I CB 1.672 39.614 38.000 -0.097 0.000 1.288 70 I HN 0.652 nan 8.210 nan 0.000 0.444 71 Y N 5.364 125.720 120.300 0.093 0.000 2.617 71 Y HA 0.361 4.911 4.550 0.000 0.000 0.328 71 Y C -0.134 175.835 175.900 0.114 0.000 0.946 71 Y CA -0.424 57.742 58.100 0.110 0.000 1.241 71 Y CB 0.848 39.402 38.460 0.156 0.000 1.226 71 Y HN 0.199 nan 8.280 nan 0.000 0.582 72 V N 2.214 122.230 119.914 0.171 0.000 2.427 72 V HA 0.383 4.503 4.120 0.000 0.000 0.286 72 V C -2.132 174.060 176.094 0.163 0.000 1.034 72 V CA -2.618 59.795 62.300 0.189 0.000 0.893 72 V CB 1.687 33.614 31.823 0.173 0.000 0.982 72 V HN 0.149 nan 8.190 nan 0.000 0.452 73 P HA 0.015 nan 4.420 nan 0.000 0.265 73 P C 0.734 178.022 177.300 -0.019 0.000 1.187 73 P CA 0.369 63.531 63.100 0.103 0.000 0.766 73 P CB 0.583 32.375 31.700 0.153 0.000 0.820 74 A N 5.884 128.661 122.820 -0.071 0.000 1.915 74 A HA -0.199 4.121 4.320 0.000 0.000 0.220 74 A C -0.381 177.066 177.584 -0.227 0.000 1.198 74 A CA 2.152 54.120 52.037 -0.114 0.000 0.647 74 A CB -2.588 16.356 19.000 -0.093 0.000 0.825 74 A HN 0.522 nan 8.150 nan 0.000 0.456 75 P HA -0.106 nan 4.420 nan 0.000 0.221 75 P C 0.426 177.321 177.300 -0.675 0.000 1.145 75 P CA 0.979 63.691 63.100 -0.646 0.000 0.795 75 P CB -0.103 30.983 31.700 -1.022 0.000 0.775 76 F N -3.734 116.221 119.950 0.009 0.000 2.661 76 F HA 0.199 4.726 4.527 0.000 0.000 0.306 76 F C 1.907 177.709 175.800 0.004 0.000 1.094 76 F CA -0.563 57.442 58.000 0.009 0.000 1.254 76 F CB -1.370 37.640 39.000 0.017 0.000 1.040 76 F HN -0.078 nan 8.300 nan 0.000 0.562 77 C N 0.529 119.864 119.300 0.059 0.000 2.453 77 C HA -0.170 4.290 4.460 0.000 0.000 0.277 77 C C 2.970 177.976 174.990 0.026 0.000 1.262 77 C CA 1.219 60.261 59.018 0.040 0.000 1.718 77 C CB -0.605 27.130 27.740 -0.008 0.000 2.031 77 C HN 0.536 nan 8.230 nan 0.000 0.480 78 K N 0.801 121.206 120.400 0.008 0.000 2.059 78 K HA -0.272 4.048 4.320 0.000 0.000 0.212 78 K C 1.639 178.253 176.600 0.024 0.000 1.050 78 K CA 2.514 58.803 56.287 0.004 0.000 0.927 78 K CB -0.463 32.035 32.500 -0.003 0.000 0.714 78 K HN 0.456 nan 8.250 nan 0.000 0.447 79 D N -0.232 120.202 120.400 0.056 0.000 2.123 79 D HA -0.115 4.525 4.640 0.000 0.000 0.196 79 D C 1.740 178.071 176.300 0.052 0.000 0.992 79 D CA 1.635 55.674 54.000 0.065 0.000 0.833 79 D CB -0.062 40.804 40.800 0.110 0.000 0.954 79 D HN 0.168 nan 8.370 nan 0.000 0.455 80 S N -0.660 115.080 115.700 0.067 0.000 2.356 80 S HA -0.103 4.367 4.470 0.000 0.000 0.223 80 S C 2.132 176.743 174.600 0.018 0.000 1.032 80 S CA 0.895 59.124 58.200 0.049 0.000 1.005 80 S CB -0.261 62.978 63.200 0.064 0.000 0.867 80 S HN 0.342 nan 8.310 nan 0.000 0.449 81 I N 1.300 121.874 120.570 0.007 0.000 2.252 81 I HA -0.154 4.016 4.170 0.000 0.000 0.245 81 I C 2.016 178.124 176.117 -0.014 0.000 1.102 81 I CA 1.038 62.330 61.300 -0.014 0.000 1.385 81 I CB -0.387 37.599 38.000 -0.024 0.000 1.064 81 I HN 0.216 nan 8.210 nan 0.000 0.414 82 L N 0.382 121.602 121.223 -0.006 0.000 2.093 82 L HA -0.208 4.132 4.340 0.000 0.000 0.208 82 L C 2.605 179.470 176.870 -0.008 0.000 1.085 82 L CA 1.333 56.168 54.840 -0.009 0.000 0.755 82 L CB -0.582 41.475 42.059 -0.003 0.000 0.904 82 L HN 0.337 nan 8.230 nan 0.000 0.435 83 E N 0.617 120.817 120.200 -0.001 0.000 2.051 83 E HA -0.247 4.103 4.350 0.000 0.000 0.192 83 E C 2.237 178.827 176.600 -0.015 0.000 0.991 83 E CA 1.273 57.670 56.400 -0.004 0.000 0.799 83 E CB 0.010 29.713 29.700 0.005 0.000 0.748 83 E HN 0.440 nan 8.360 nan 0.000 0.449 84 A N 0.981 123.791 122.820 -0.016 0.000 1.902 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 2.170 179.735 177.584 -0.033 0.000 1.181 84 A CA 1.284 53.305 52.037 -0.027 0.000 0.623 84 A CB -0.591 18.393 19.000 -0.028 0.000 0.818 84 A HN 0.347 nan 8.150 nan 0.000 0.443 85 I N -0.318 120.234 120.570 -0.030 0.000 2.226 85 I HA -0.249 3.921 4.170 0.000 0.000 0.245 85 I C 2.256 178.355 176.117 -0.031 0.000 1.100 85 I CA 1.925 63.206 61.300 -0.032 0.000 1.374 85 I CB -0.358 37.624 38.000 -0.030 0.000 1.057 85 I HN 0.436 nan 8.210 nan 0.000 0.413 86 D N 1.044 121.429 120.400 -0.026 0.000 2.178 86 D HA -0.151 4.489 4.640 0.000 0.000 0.201 86 D C 1.969 178.250 176.300 -0.031 0.000 0.980 86 D CA 1.195 55.180 54.000 -0.025 0.000 0.842 86 D CB 0.109 40.898 40.800 -0.020 0.000 0.948 86 D HN 0.301 nan 8.370 nan 0.000 0.472 87 A N -1.016 121.783 122.820 -0.036 0.000 2.238 87 A HA 0.443 4.763 4.320 0.000 0.000 0.208 87 A C 1.883 179.436 177.584 -0.051 0.000 1.177 87 A CA 0.926 52.935 52.037 -0.047 0.000 0.804 87 A CB -0.566 18.400 19.000 -0.056 0.000 0.823 87 A HN 0.487 nan 8.150 nan 0.000 0.482 88 G N -1.001 107.773 108.800 -0.044 0.000 2.175 88 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 88 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 88 G C 0.146 175.018 174.900 -0.046 0.000 0.982 88 G CA 0.025 45.099 45.100 -0.044 0.000 0.641 88 G HN 0.320 nan 8.290 nan 0.000 0.527 89 I N 0.717 121.257 120.570 -0.049 0.000 2.752 89 I HA 0.065 4.235 4.170 0.000 0.000 0.289 89 I C 1.364 177.454 176.117 -0.047 0.000 1.197 89 I CA 0.762 62.032 61.300 -0.050 0.000 1.432 89 I CB 1.024 38.994 38.000 -0.049 0.000 1.359 89 I HN 0.012 nan 8.210 nan 0.000 0.571 90 K N 4.727 125.099 120.400 -0.046 0.000 2.354 90 K HA 0.204 4.524 4.320 0.000 0.000 0.194 90 K C -0.205 176.365 176.600 -0.051 0.000 1.045 90 K CA 0.109 56.368 56.287 -0.046 0.000 1.026 90 K CB 0.327 32.802 32.500 -0.042 0.000 0.866 90 K HN 0.389 nan 8.250 nan 0.000 0.530 91 L N 1.229 122.421 121.223 -0.052 0.000 2.404 91 L HA 0.483 4.823 4.340 0.000 0.000 0.272 91 L C -1.318 175.517 176.870 -0.059 0.000 0.980 91 L CA -0.442 54.363 54.840 -0.058 0.000 0.836 91 L CB 1.229 43.255 42.059 -0.055 0.000 1.238 91 L HN -0.090 nan 8.230 nan 0.000 0.408 92 I N 5.920 126.450 120.570 -0.067 0.000 2.433 92 I HA 0.462 4.632 4.170 0.000 0.000 0.292 92 I C -0.770 175.295 176.117 -0.086 0.000 1.001 92 I CA -0.675 60.583 61.300 -0.071 0.000 1.119 92 I CB 1.900 39.860 38.000 -0.067 0.000 1.289 92 I HN 0.386 nan 8.210 nan 0.000 0.438 93 I N 5.106 125.618 120.570 -0.098 0.000 2.382 93 I HA 0.249 4.419 4.170 0.000 0.000 0.285 93 I C -0.177 175.843 176.117 -0.162 0.000 1.007 93 I CA -0.281 60.947 61.300 -0.120 0.000 1.142 93 I CB 1.382 39.314 38.000 -0.113 0.000 1.289 93 I HN 0.477 nan 8.210 nan 0.000 0.453 94 T N 6.825 121.285 114.554 -0.157 0.000 2.801 94 T HA 0.367 4.717 4.350 0.000 0.000 0.306 94 T C 1.683 176.263 174.700 -0.201 0.000 1.020 94 T CA -0.341 61.653 62.100 -0.176 0.000 0.948 94 T CB 1.338 70.132 68.868 -0.123 0.000 0.962 94 T HN 0.237 nan 8.240 nan 0.000 0.465 95 I N 1.715 122.102 120.570 -0.305 0.000 2.439 95 I HA -0.036 4.134 4.170 0.000 0.000 0.251 95 I C 1.517 177.551 176.117 -0.138 0.000 1.139 95 I CA 0.651 61.792 61.300 -0.265 0.000 1.438 95 I CB -1.358 36.356 38.000 -0.477 0.000 1.085 95 I HN 0.487 nan 8.210 nan 0.000 0.427 96 T N 3.498 117.980 114.554 -0.121 0.000 2.867 96 T HA -0.089 4.261 4.350 0.000 0.000 0.290 96 T C 0.552 175.228 174.700 -0.041 0.000 1.025 96 T CA 0.404 62.477 62.100 -0.045 0.000 1.146 96 T CB 0.741 69.590 68.868 -0.032 0.000 1.024 96 T HN 0.193 nan 8.240 nan 0.000 0.519 97 E N 1.093 121.285 120.200 -0.013 0.000 2.202 97 E HA 0.470 4.820 4.350 0.000 0.000 0.272 97 E C 0.876 177.466 176.600 -0.018 0.000 0.951 97 E CA 0.052 56.443 56.400 -0.015 0.000 0.813 97 E CB 1.336 31.043 29.700 0.013 0.000 1.151 97 E HN 0.877 nan 8.360 nan 0.000 0.398 98 G N 3.644 112.429 108.800 -0.025 0.000 2.141 98 G HA2 -0.217 3.743 3.960 0.000 0.000 0.231 98 G HA3 -0.217 3.743 3.960 0.000 0.000 0.231 98 G C 0.289 175.160 174.900 -0.047 0.000 0.984 98 G CA 0.130 45.212 45.100 -0.030 0.000 0.660 98 G HN 0.481 nan 8.290 nan 0.000 0.525 99 I N 2.004 122.543 120.570 -0.052 0.000 2.533 99 I HA 0.208 4.378 4.170 0.000 0.000 0.284 99 I C -1.514 174.571 176.117 -0.054 0.000 1.109 99 I CA -1.789 59.476 61.300 -0.059 0.000 1.412 99 I CB 0.770 38.735 38.000 -0.059 0.000 1.396 99 I HN -0.102 nan 8.210 nan 0.000 0.543 100 P HA -0.016 nan 4.420 nan 0.000 0.262 100 P C 0.729 178.003 177.300 -0.042 0.000 1.182 100 P CA 0.229 63.302 63.100 -0.046 0.000 0.761 100 P CB 0.496 32.168 31.700 -0.047 0.000 0.795 101 T N 2.586 117.117 114.554 -0.038 0.000 2.699 101 T HA -0.180 4.170 4.350 0.000 0.000 0.268 101 T C 1.676 176.354 174.700 -0.035 0.000 1.036 101 T CA 1.348 63.425 62.100 -0.037 0.000 1.147 101 T CB -0.584 68.265 68.868 -0.031 0.000 0.862 101 T HN 0.347 nan 8.240 nan 0.000 0.446 102 L N 0.657 121.861 121.223 -0.031 0.000 2.131 102 L HA -0.122 4.218 4.340 0.000 0.000 0.210 102 L C 2.403 179.255 176.870 -0.029 0.000 1.092 102 L CA 1.093 55.916 54.840 -0.028 0.000 0.759 102 L CB -0.581 41.463 42.059 -0.024 0.000 0.903 102 L HN 0.182 nan 8.230 nan 0.000 0.435 103 D N -0.428 119.952 120.400 -0.033 0.000 2.097 103 D HA -0.166 4.474 4.640 0.000 0.000 0.197 103 D C 2.244 178.522 176.300 -0.036 0.000 0.984 103 D CA 1.102 55.082 54.000 -0.033 0.000 0.826 103 D CB -0.027 40.751 40.800 -0.038 0.000 0.973 103 D HN 0.100 nan 8.370 nan 0.000 0.460 104 M N 0.217 119.791 119.600 -0.042 0.000 2.296 104 M HA -0.021 4.459 4.480 0.000 0.000 0.265 104 M C 2.196 178.469 176.300 -0.045 0.000 1.064 104 M CA 0.565 55.836 55.300 -0.048 0.000 1.109 104 M CB -0.744 31.822 32.600 -0.057 0.000 1.396 104 M HN 0.095 nan 8.290 nan 0.000 0.430 105 L N -0.401 120.798 121.223 -0.039 0.000 2.017 105 L HA -0.239 4.101 4.340 0.000 0.000 0.208 105 L C 2.142 178.992 176.870 -0.033 0.000 1.073 105 L CA 1.465 56.283 54.840 -0.035 0.000 0.745 105 L CB -0.358 41.683 42.059 -0.030 0.000 0.894 105 L HN 0.230 nan 8.230 nan 0.000 0.432 106 T N -1.152 113.385 114.554 -0.030 0.000 2.812 106 T HA -0.139 4.211 4.350 0.000 0.000 0.264 106 T C 1.875 176.557 174.700 -0.029 0.000 1.042 106 T CA 1.358 63.442 62.100 -0.026 0.000 1.140 106 T CB -0.099 68.756 68.868 -0.022 0.000 0.870 106 T HN 0.147 nan 8.240 nan 0.000 0.445 107 V N 1.709 121.603 119.914 -0.033 0.000 2.343 107 V HA -0.161 3.959 4.120 0.000 0.000 0.247 107 V C 2.536 178.604 176.094 -0.042 0.000 1.051 107 V CA 1.611 63.889 62.300 -0.036 0.000 1.036 107 V CB -0.469 31.330 31.823 -0.040 0.000 0.654 107 V HN 0.313 nan 8.190 nan 0.000 0.451 108 K N 0.455 120.827 120.400 -0.046 0.000 2.057 108 K HA -0.132 4.188 4.320 0.000 0.000 0.207 108 K C 1.864 178.437 176.600 -0.046 0.000 1.049 108 K CA 1.820 58.076 56.287 -0.052 0.000 0.931 108 K CB -0.865 31.601 32.500 -0.056 0.000 0.714 108 K HN 0.278 nan 8.250 nan 0.000 0.440 109 V N 0.999 120.890 119.914 -0.038 0.000 2.343 109 V HA -0.236 3.884 4.120 0.000 0.000 0.247 109 V C 2.374 178.448 176.094 -0.033 0.000 1.051 109 V CA 2.126 64.406 62.300 -0.034 0.000 1.036 109 V CB -0.538 31.268 31.823 -0.028 0.000 0.654 109 V HN 0.355 nan 8.190 nan 0.000 0.451 110 K N 0.402 120.783 120.400 -0.032 0.000 2.002 110 K HA -0.139 4.181 4.320 0.000 0.000 0.209 110 K C 1.922 178.501 176.600 -0.035 0.000 1.048 110 K CA 1.707 57.975 56.287 -0.030 0.000 0.930 110 K CB -0.676 31.807 32.500 -0.028 0.000 0.714 110 K HN 0.387 nan 8.250 nan 0.000 0.438 111 L N 0.675 121.873 121.223 -0.041 0.000 2.012 111 L HA -0.248 4.092 4.340 0.000 0.000 0.210 111 L C 1.927 178.769 176.870 -0.047 0.000 1.073 111 L CA 1.657 56.469 54.840 -0.047 0.000 0.748 111 L CB -0.534 41.491 42.059 -0.056 0.000 0.891 111 L HN 0.247 nan 8.230 nan 0.000 0.431 112 D N -0.466 119.906 120.400 -0.047 0.000 2.144 112 D HA -0.173 4.467 4.640 0.000 0.000 0.200 112 D C 2.155 178.432 176.300 -0.039 0.000 0.978 112 D CA 1.014 54.986 54.000 -0.046 0.000 0.833 112 D CB 0.045 40.817 40.800 -0.046 0.000 0.961 112 D HN 0.330 nan 8.370 nan 0.000 0.470 113 E N -0.076 120.104 120.200 -0.034 0.000 2.158 113 E HA 0.053 4.403 4.350 0.000 0.000 0.191 113 E C 1.782 178.364 176.600 -0.029 0.000 0.982 113 E CA 0.713 57.095 56.400 -0.029 0.000 0.823 113 E CB 0.088 29.773 29.700 -0.026 0.000 0.766 113 E HN 0.164 nan 8.360 nan 0.000 0.468 114 A N -0.286 122.515 122.820 -0.031 0.000 2.208 114 A HA 0.268 4.588 4.320 0.000 0.000 0.209 114 A C 1.574 179.138 177.584 -0.034 0.000 1.161 114 A CA 0.726 52.744 52.037 -0.031 0.000 0.782 114 A CB -0.373 18.609 19.000 -0.031 0.000 0.816 114 A HN 0.303 nan 8.150 nan 0.000 0.477 115 G N -0.929 107.848 108.800 -0.037 0.000 2.221 115 G HA2 -0.157 3.803 3.960 0.000 0.000 0.265 115 G HA3 -0.157 3.803 3.960 0.000 0.000 0.265 115 G C -0.018 174.855 174.900 -0.044 0.000 1.041 115 G CA 0.291 45.366 45.100 -0.040 0.000 0.807 115 G HN 0.785 nan 8.290 nan 0.000 0.502 116 V N -0.132 119.753 119.914 -0.047 0.000 2.483 116 V HA 0.628 4.748 4.120 0.000 0.000 0.295 116 V C 0.747 176.805 176.094 -0.060 0.000 1.035 116 V CA -0.933 61.336 62.300 -0.051 0.000 0.896 116 V CB 1.734 33.529 31.823 -0.048 0.000 0.986 116 V HN 0.501 nan 8.190 nan 0.000 0.447 117 R N 4.363 124.824 120.500 -0.065 0.000 2.254 117 R HA 0.602 4.942 4.340 0.000 0.000 0.318 117 R C -0.614 175.638 176.300 -0.080 0.000 1.031 117 R CA -0.056 55.998 56.100 -0.077 0.000 0.905 117 R CB 0.778 31.030 30.300 -0.080 0.000 1.050 117 R HN 0.785 nan 8.270 nan 0.000 0.456 118 M N 5.912 125.459 119.600 -0.089 0.000 2.393 118 M HA 0.448 4.928 4.480 0.000 0.000 0.316 118 M C -1.414 174.821 176.300 -0.109 0.000 1.087 118 M CA -0.897 54.347 55.300 -0.092 0.000 0.937 118 M CB 1.306 33.854 32.600 -0.086 0.000 1.668 118 M HN 0.483 nan 8.290 nan 0.000 0.438 119 I N 4.309 124.812 120.570 -0.112 0.000 2.354 119 I HA 0.797 4.967 4.170 0.000 0.000 0.292 119 I C 0.652 176.692 176.117 -0.128 0.000 0.989 119 I CA 0.057 61.282 61.300 -0.124 0.000 1.188 119 I CB 0.236 38.168 38.000 -0.114 0.000 1.342 119 I HN 0.964 nan 8.210 nan 0.000 0.457 120 G N 8.629 117.344 108.800 -0.142 0.000 2.352 120 G HA2 -0.019 3.941 3.960 0.000 0.000 0.324 120 G HA3 -0.019 3.941 3.960 0.000 0.000 0.324 120 G C -3.260 171.558 174.900 -0.137 0.000 1.249 120 G CA -0.781 44.234 45.100 -0.142 0.000 1.053 120 G HN 0.405 nan 8.290 nan 0.000 0.492 121 P HA 0.314 nan 4.420 nan 0.000 0.312 121 P C 0.278 177.499 177.300 -0.132 0.000 1.308 121 P CA 0.240 63.267 63.100 -0.121 0.000 0.743 121 P CB 0.375 32.016 31.700 -0.099 0.000 1.364 122 N N -2.210 116.422 118.700 -0.114 0.000 2.727 122 N HA -0.148 4.592 4.740 0.000 0.000 0.251 122 N C -1.007 174.423 175.510 -0.133 0.000 1.040 122 N CA 1.045 54.030 53.050 -0.110 0.000 0.712 122 N CB -1.762 36.647 38.487 -0.130 0.000 0.912 122 N HN 0.632 nan 8.380 nan 0.000 0.545 123 T N -1.011 113.475 114.554 -0.113 0.000 2.907 123 T HA 0.622 4.972 4.350 0.000 0.000 0.292 123 T C -1.967 172.697 174.700 -0.060 0.000 1.043 123 T CA -1.377 60.662 62.100 -0.103 0.000 1.003 123 T CB 1.794 70.592 68.868 -0.117 0.000 1.084 123 T HN -0.006 nan 8.240 nan 0.000 0.483 124 P HA 0.286 nan 4.420 nan 0.000 0.231 124 P C 0.878 178.187 177.300 0.016 0.000 1.168 124 P CA 0.892 64.018 63.100 0.044 0.000 0.779 124 P CB 0.082 31.862 31.700 0.133 0.000 0.844 125 G N -1.163 107.626 108.800 -0.019 0.000 2.295 125 G HA2 0.018 3.978 3.960 0.000 0.000 0.195 125 G HA3 0.018 3.978 3.960 0.000 0.000 0.195 125 G C -1.652 173.232 174.900 -0.027 0.000 1.269 125 G CA -0.354 44.722 45.100 -0.041 0.000 1.170 125 G HN 0.062 nan 8.290 nan 0.000 0.511 126 V N 0.599 120.488 119.914 -0.041 0.000 2.808 126 V HA 0.803 4.923 4.120 0.000 0.000 0.308 126 V C -0.388 175.659 176.094 -0.078 0.000 1.099 126 V CA -0.382 61.895 62.300 -0.039 0.000 0.920 126 V CB 1.813 33.608 31.823 -0.047 0.000 1.014 126 V HN 1.151 nan 8.190 nan 0.000 0.425 127 I N 2.325 122.845 120.570 -0.083 0.000 2.644 127 I HA 0.534 4.704 4.170 0.000 0.000 0.291 127 I C -0.715 175.349 176.117 -0.089 0.000 1.180 127 I CA 0.101 61.294 61.300 -0.179 0.000 1.040 127 I CB 2.422 40.172 38.000 -0.416 0.000 1.255 127 I HN 0.650 nan 8.210 nan 0.000 0.422 128 T N 8.413 122.938 114.554 -0.048 0.000 3.042 128 T HA 0.384 4.734 4.350 0.000 0.000 0.356 128 T C -2.573 172.169 174.700 0.070 0.000 1.233 128 T CA -1.094 61.028 62.100 0.037 0.000 1.038 128 T CB 0.738 69.639 68.868 0.056 0.000 1.089 128 T HN 0.337 nan 8.240 nan 0.000 0.531 129 P HA 0.102 nan 4.420 nan 0.000 0.259 129 P C 1.134 178.551 177.300 0.195 0.000 1.163 129 P CA 1.156 64.361 63.100 0.173 0.000 0.760 129 P CB 0.256 32.066 31.700 0.184 0.000 0.762 130 G N 2.730 111.681 108.800 0.251 0.000 2.225 130 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 130 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 130 G C 0.780 175.735 174.900 0.092 0.000 0.988 130 G CA 0.432 45.584 45.100 0.087 0.000 0.625 130 G HN 0.565 nan 8.290 nan 0.000 0.527 131 E N -1.955 118.362 120.200 0.195 0.000 2.564 131 E HA 0.369 4.719 4.350 0.000 0.000 0.203 131 E C 0.302 177.022 176.600 0.199 0.000 0.867 131 E CA 0.576 57.063 56.400 0.146 0.000 1.250 131 E CB 1.251 31.008 29.700 0.095 0.000 1.215 131 E HN 0.444 nan 8.360 nan 0.000 0.566 132 C N 1.574 120.999 119.300 0.208 0.000 2.811 132 C HA 0.436 4.896 4.460 0.000 0.000 0.352 132 C C -1.756 173.192 174.990 -0.070 0.000 1.098 132 C CA -0.672 58.416 59.018 0.117 0.000 1.295 132 C CB 1.041 28.812 27.740 0.051 0.000 1.758 132 C HN 0.195 nan 8.230 nan 0.000 0.488 133 K N 5.818 126.106 120.400 -0.187 0.000 2.463 133 K HA 0.772 5.092 4.320 0.000 0.000 0.255 133 K C -1.590 174.907 176.600 -0.172 0.000 0.942 133 K CA -0.455 55.589 56.287 -0.404 0.000 0.814 133 K CB 0.932 32.853 32.500 -0.964 0.000 1.122 133 K HN 0.769 nan 8.250 nan 0.000 0.425 134 I N 4.075 124.574 120.570 -0.118 0.000 2.468 134 I HA 0.515 4.685 4.170 0.000 0.000 0.284 134 I C 0.082 176.188 176.117 -0.019 0.000 1.038 134 I CA -0.452 60.829 61.300 -0.030 0.000 1.083 134 I CB 1.781 39.766 38.000 -0.026 0.000 1.223 134 I HN 0.985 nan 8.210 nan 0.000 0.443 135 G N 5.441 114.273 108.800 0.053 0.000 2.320 135 G HA2 0.042 4.002 3.960 0.000 0.000 0.274 135 G HA3 0.042 4.002 3.960 0.000 0.000 0.274 135 G C -0.270 174.647 174.900 0.028 0.000 1.324 135 G CA -0.340 44.784 45.100 0.039 0.000 0.957 135 G HN 0.701 nan 8.290 nan 0.000 0.481 136 I N -1.242 119.312 120.570 -0.028 0.000 3.974 136 I HA 0.349 4.519 4.170 0.000 0.000 0.334 136 I C 0.704 176.887 176.117 0.109 0.000 1.437 136 I CA -0.260 60.997 61.300 -0.071 0.000 1.113 136 I CB 0.482 38.346 38.000 -0.226 0.000 1.063 136 I HN 0.507 nan 8.210 nan 0.000 0.400 137 Q N 3.351 123.204 119.800 0.088 0.000 2.417 137 Q HA 0.363 4.703 4.340 0.000 0.000 0.241 137 Q C -2.545 173.376 176.000 -0.132 0.000 1.008 137 Q CA -1.951 53.847 55.803 -0.008 0.000 0.901 137 Q CB -0.298 28.520 28.738 0.132 0.000 1.259 137 Q HN 0.155 nan 8.270 nan 0.000 0.489 138 P HA 0.117 nan 4.420 nan 0.000 0.287 138 P C 0.341 177.460 177.300 -0.301 0.000 1.307 138 P CA -0.096 62.775 63.100 -0.383 0.000 0.777 138 P CB 0.616 32.071 31.700 -0.409 0.000 0.883 139 G N 2.864 111.541 108.800 -0.206 0.000 2.679 139 G HA2 -0.193 3.767 3.960 0.000 0.000 0.212 139 G HA3 -0.193 3.767 3.960 0.000 0.000 0.212 139 G C 0.780 175.860 174.900 0.300 0.000 1.137 139 G CA 0.277 45.457 45.100 0.134 0.000 0.787 139 G HN 0.655 nan 8.290 nan 0.000 0.534 140 H N -0.520 118.680 119.070 0.216 0.000 2.567 140 H HA 0.340 4.896 4.556 0.000 0.000 0.294 140 H C 1.363 176.723 175.328 0.054 0.000 1.050 140 H CA -0.837 55.287 56.048 0.128 0.000 1.168 140 H CB -0.670 29.139 29.762 0.078 0.000 1.422 140 H HN 0.477 nan 8.280 nan 0.000 0.562 141 I N -3.947 116.771 120.570 0.248 0.000 4.327 141 I HA 0.362 4.532 4.170 0.000 0.000 0.331 141 I C -0.323 175.738 176.117 -0.093 0.000 1.348 141 I CA -0.643 60.688 61.300 0.052 0.000 1.152 141 I CB 0.124 38.081 38.000 -0.070 0.000 1.151 141 I HN -0.035 nan 8.210 nan 0.000 0.410 142 H N 2.428 121.573 119.070 0.125 0.000 2.495 142 H HA 0.664 5.220 4.556 0.000 0.000 0.350 142 H C -0.483 174.917 175.328 0.121 0.000 1.202 142 H CA -0.480 55.639 56.048 0.119 0.000 1.322 142 H CB 1.133 30.967 29.762 0.121 0.000 1.544 142 H HN 0.057 nan 8.280 nan 0.000 0.565 143 K N 1.399 121.945 120.400 0.243 0.000 2.581 143 K HA 0.333 4.653 4.320 0.000 0.000 0.249 143 K C -3.201 173.495 176.600 0.161 0.000 0.966 143 K CA -1.987 54.400 56.287 0.167 0.000 0.811 143 K CB 1.576 34.147 32.500 0.118 0.000 1.223 143 K HN 0.262 nan 8.250 nan 0.000 0.438 144 P HA 0.073 nan 4.420 nan 0.000 0.261 144 P C -0.458 176.909 177.300 0.111 0.000 1.183 144 P CA 0.352 63.524 63.100 0.118 0.000 0.761 144 P CB 1.016 32.772 31.700 0.092 0.000 0.785 145 G N 2.844 111.711 108.800 0.111 0.000 2.588 145 G HA2 0.334 4.294 3.960 0.000 0.000 0.281 145 G HA3 0.334 4.294 3.960 0.000 0.000 0.281 145 G C -0.455 174.500 174.900 0.091 0.000 1.223 145 G CA -0.644 44.523 45.100 0.111 0.000 0.871 145 G HN 0.404 nan 8.290 nan 0.000 0.492 146 K N -0.844 119.609 120.400 0.088 0.000 2.374 146 K HA 0.489 4.809 4.320 0.000 0.000 0.202 146 K C -0.234 176.348 176.600 -0.030 0.000 1.040 146 K CA -0.026 56.282 56.287 0.035 0.000 1.085 146 K CB 1.138 33.658 32.500 0.032 0.000 0.873 146 K HN 0.168 nan 8.250 nan 0.000 0.539 147 V N 2.007 121.909 119.914 -0.020 0.000 2.407 147 V HA 0.426 4.546 4.120 0.000 0.000 0.278 147 V C 0.450 176.420 176.094 -0.207 0.000 1.037 147 V CA -0.809 61.423 62.300 -0.112 0.000 0.900 147 V CB 1.307 33.103 31.823 -0.045 0.000 0.983 147 V HN 0.343 nan 8.190 nan 0.000 0.459 148 G N 4.930 113.427 108.800 -0.506 0.000 2.356 148 G HA2 0.685 4.645 3.960 0.000 0.000 0.298 148 G HA3 0.685 4.645 3.960 0.000 0.000 0.298 148 G C -0.729 173.746 174.900 -0.708 0.000 1.145 148 G CA -0.450 43.997 45.100 -1.089 0.000 0.850 148 G HN 0.628 nan 8.290 nan 0.000 0.487 149 I N 1.767 122.230 120.570 -0.178 0.000 2.436 149 I HA 0.366 4.536 4.170 0.000 0.000 0.289 149 I C -0.547 175.768 176.117 0.329 0.000 1.010 149 I CA -1.020 60.333 61.300 0.088 0.000 1.098 149 I CB 2.295 40.367 38.000 0.121 0.000 1.266 149 I HN 0.159 nan 8.210 nan 0.000 0.434 150 V N 3.211 123.331 119.914 0.343 0.000 2.588 150 V HA 0.743 4.863 4.120 0.000 0.000 0.304 150 V C -0.302 175.981 176.094 0.315 0.000 1.042 150 V CA -0.552 61.952 62.300 0.341 0.000 0.877 150 V CB 1.568 33.656 31.823 0.441 0.000 0.996 150 V HN 0.790 nan 8.190 nan 0.000 0.425 151 S N 2.786 118.593 115.700 0.178 0.000 2.537 151 S HA 0.528 4.998 4.470 0.000 0.000 0.270 151 S C 0.089 174.697 174.600 0.014 0.000 1.142 151 S CA -0.763 57.543 58.200 0.177 0.000 0.870 151 S CB 2.236 65.514 63.200 0.131 0.000 1.112 151 S HN 0.743 nan 8.310 nan 0.000 0.466 152 R N 1.219 121.756 120.500 0.062 0.000 2.310 152 R HA 0.231 4.571 4.340 0.000 0.000 0.202 152 R C 0.103 176.392 176.300 -0.018 0.000 0.933 152 R CA 0.191 56.252 56.100 -0.064 0.000 1.054 152 R CB 0.450 30.748 30.300 -0.003 0.000 0.985 152 R HN 0.444 nan 8.270 nan 0.000 0.489 153 S N -1.554 114.183 115.700 0.062 0.000 2.571 153 S HA 0.413 4.883 4.470 0.000 0.000 0.284 153 S C 0.811 175.382 174.600 -0.048 0.000 1.128 153 S CA -0.721 57.547 58.200 0.114 0.000 0.970 153 S CB 1.805 65.100 63.200 0.158 0.000 1.039 153 S HN 0.182 nan 8.310 nan 0.000 0.485 154 G N 2.260 110.988 108.800 -0.120 0.000 2.424 154 G HA2 -0.119 3.841 3.960 0.000 0.000 0.214 154 G HA3 -0.119 3.841 3.960 0.000 0.000 0.214 154 G C 1.470 175.815 174.900 -0.925 0.000 1.202 154 G CA 1.452 46.302 45.100 -0.416 0.000 0.793 154 G HN 0.955 nan 8.290 nan 0.000 0.534 155 T N 0.487 114.711 114.554 -0.551 0.000 2.720 155 T HA -0.056 4.294 4.350 0.000 0.000 0.268 155 T C 2.441 177.012 174.700 -0.214 0.000 1.037 155 T CA 1.239 63.104 62.100 -0.392 0.000 1.144 155 T CB -0.399 68.419 68.868 -0.083 0.000 0.864 155 T HN 0.148 nan 8.240 nan 0.000 0.444 156 L N 0.764 121.922 121.223 -0.109 0.000 2.093 156 L HA -0.075 4.265 4.340 0.000 0.000 0.208 156 L C 3.178 180.047 176.870 -0.002 0.000 1.085 156 L CA 1.446 56.287 54.840 0.003 0.000 0.755 156 L CB -1.152 40.970 42.059 0.105 0.000 0.904 156 L HN 0.330 nan 8.230 nan 0.000 0.435 157 T N -1.073 113.437 114.554 -0.073 0.000 2.720 157 T HA -0.208 4.142 4.350 0.000 0.000 0.268 157 T C 1.743 176.527 174.700 0.140 0.000 1.037 157 T CA 1.431 63.544 62.100 0.021 0.000 1.144 157 T CB -0.277 68.594 68.868 0.006 0.000 0.864 157 T HN 0.193 nan 8.240 nan 0.000 0.444 158 Y N 1.903 122.244 120.300 0.068 0.000 2.224 158 Y HA -0.050 4.500 4.550 0.000 0.000 0.289 158 Y C 2.559 178.465 175.900 0.011 0.000 1.146 158 Y CA 0.016 58.134 58.100 0.031 0.000 1.182 158 Y CB -0.913 37.572 38.460 0.042 0.000 0.983 158 Y HN 0.251 nan 8.280 nan 0.000 0.524 159 E N -0.009 120.287 120.200 0.160 0.000 2.058 159 E HA -0.190 4.160 4.350 0.000 0.000 0.194 159 E C 2.459 179.093 176.600 0.056 0.000 0.997 159 E CA 1.293 57.740 56.400 0.079 0.000 0.801 159 E CB -0.532 29.180 29.700 0.021 0.000 0.746 159 E HN 0.405 nan 8.360 nan 0.000 0.450 160 A N 0.976 123.831 122.820 0.059 0.000 2.015 160 A HA -0.088 4.232 4.320 0.000 0.000 0.219 160 A C 2.565 180.190 177.584 0.069 0.000 1.163 160 A CA 1.015 53.081 52.037 0.048 0.000 0.646 160 A CB -0.398 18.640 19.000 0.062 0.000 0.806 160 A HN 0.113 nan 8.150 nan 0.000 0.448 161 V N 0.111 120.080 119.914 0.091 0.000 2.323 161 V HA -0.222 3.898 4.120 0.000 0.000 0.244 161 V C 2.502 178.609 176.094 0.022 0.000 1.041 161 V CA 2.198 64.531 62.300 0.055 0.000 1.025 161 V CB -0.551 31.249 31.823 -0.038 0.000 0.656 161 V HN 0.663 nan 8.190 nan 0.000 0.451 162 K N -0.126 120.290 120.400 0.026 0.000 2.032 162 K HA -0.272 4.048 4.320 0.000 0.000 0.209 162 K C 2.255 178.890 176.600 0.058 0.000 1.048 162 K CA 2.056 58.362 56.287 0.031 0.000 0.927 162 K CB -0.151 32.375 32.500 0.043 0.000 0.712 162 K HN 0.520 nan 8.250 nan 0.000 0.441 163 Q N -0.402 119.432 119.800 0.057 0.000 2.050 163 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 163 Q C 2.082 178.134 176.000 0.086 0.000 0.980 163 Q CA 2.311 58.154 55.803 0.066 0.000 0.840 163 Q CB -0.194 28.521 28.738 -0.037 0.000 0.898 163 Q HN 0.568 nan 8.270 nan 0.000 0.424 164 T N -2.721 111.884 114.554 0.085 0.000 2.995 164 T HA -0.051 4.299 4.350 0.000 0.000 0.269 164 T C 1.843 176.622 174.700 0.133 0.000 1.091 164 T CA 1.411 63.611 62.100 0.168 0.000 1.128 164 T CB -0.213 68.770 68.868 0.191 0.000 0.891 164 T HN 0.070 nan 8.240 nan 0.000 0.492 165 T N 1.775 116.386 114.554 0.095 0.000 2.851 165 T HA -0.020 4.330 4.350 0.000 0.000 0.262 165 T C 1.613 176.337 174.700 0.039 0.000 1.043 165 T CA 1.098 63.240 62.100 0.069 0.000 1.140 165 T CB -0.424 68.477 68.868 0.054 0.000 0.872 165 T HN 0.377 nan 8.240 nan 0.000 0.446 166 D N 0.455 120.897 120.400 0.069 0.000 2.178 166 D HA -0.049 4.591 4.640 0.000 0.000 0.201 166 D C 1.256 177.533 176.300 -0.038 0.000 0.980 166 D CA 1.015 55.039 54.000 0.040 0.000 0.842 166 D CB -0.235 40.619 40.800 0.090 0.000 0.948 166 D HN 0.418 nan 8.370 nan 0.000 0.472 167 Y N -0.056 120.080 120.300 -0.274 0.000 2.529 167 Y HA 0.217 4.767 4.550 0.000 0.000 0.290 167 Y C 1.989 177.466 175.900 -0.704 0.000 1.177 167 Y CA 0.487 58.257 58.100 -0.550 0.000 1.305 167 Y CB 0.096 38.053 38.460 -0.839 0.000 1.047 167 Y HN 0.063 nan 8.280 nan 0.000 0.522 168 G N -1.103 107.543 108.800 -0.257 0.000 2.184 168 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 168 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 168 G C 0.921 175.799 174.900 -0.036 0.000 0.975 168 G CA 0.591 45.598 45.100 -0.155 0.000 0.642 168 G HN 0.322 nan 8.290 nan 0.000 0.536 169 F N 1.285 121.298 119.950 0.105 0.000 2.186 169 F HA 0.348 4.875 4.527 0.000 0.000 0.299 169 F C 2.270 178.106 175.800 0.059 0.000 1.090 169 F CA 1.589 59.632 58.000 0.071 0.000 1.307 169 F CB -1.042 37.992 39.000 0.057 0.000 1.019 169 F HN 1.177 nan 8.300 nan 0.000 0.489 170 G N -0.021 108.922 108.800 0.238 0.000 2.855 170 G HA2 -0.138 3.822 3.960 0.000 0.000 0.352 170 G HA3 -0.138 3.822 3.960 0.000 0.000 0.352 170 G C -0.912 174.088 174.900 0.166 0.000 1.415 170 G CA -0.739 44.465 45.100 0.173 0.000 0.871 170 G HN 0.360 nan 8.290 nan 0.000 0.543 171 Q N -0.669 119.223 119.800 0.154 0.000 2.365 171 Q HA 0.690 5.030 4.340 0.000 0.000 0.269 171 Q C 1.145 177.210 176.000 0.109 0.000 1.061 171 Q CA -0.154 55.727 55.803 0.129 0.000 0.816 171 Q CB 1.998 30.846 28.738 0.183 0.000 1.325 171 Q HN 0.905 nan 8.270 nan 0.000 0.446 172 S N 0.186 115.929 115.700 0.072 0.000 2.325 172 S HA 0.145 4.615 4.470 0.000 0.000 0.214 172 S C 0.406 175.091 174.600 0.143 0.000 1.031 172 S CA 0.536 58.795 58.200 0.098 0.000 0.972 172 S CB 0.135 63.387 63.200 0.087 0.000 0.908 172 S HN 0.545 nan 8.310 nan 0.000 0.453 173 T N 0.712 115.387 114.554 0.202 0.000 2.993 173 T HA 0.541 4.891 4.350 0.000 0.000 0.312 173 T C -1.373 173.500 174.700 0.289 0.000 1.115 173 T CA -0.637 61.604 62.100 0.236 0.000 1.027 173 T CB 1.535 70.571 68.868 0.281 0.000 1.116 173 T HN 0.439 nan 8.240 nan 0.000 0.464 174 C N 2.959 122.379 119.300 0.200 0.000 2.322 174 C HA 0.774 5.234 4.460 0.000 0.000 0.324 174 C C 0.059 175.147 174.990 0.164 0.000 1.284 174 C CA -0.759 58.389 59.018 0.216 0.000 1.606 174 C CB 0.140 28.009 27.740 0.216 0.000 2.251 174 C HN 0.703 nan 8.230 nan 0.000 0.502 175 V N 3.021 123.044 119.914 0.182 0.000 2.407 175 V HA 0.643 4.763 4.120 0.000 0.000 0.291 175 V C 0.626 176.746 176.094 0.043 0.000 1.018 175 V CA -0.111 62.233 62.300 0.073 0.000 0.842 175 V CB 1.619 33.451 31.823 0.015 0.000 0.996 175 V HN 1.073 nan 8.190 nan 0.000 0.426 176 G N 4.155 112.955 108.800 -0.001 0.000 2.350 176 G HA2 0.463 4.423 3.960 0.000 0.000 0.306 176 G HA3 0.463 4.423 3.960 0.000 0.000 0.306 176 G C 0.796 175.627 174.900 -0.114 0.000 1.094 176 G CA -0.463 44.612 45.100 -0.041 0.000 0.953 176 G HN 0.929 nan 8.290 nan 0.000 0.420 177 I N 1.302 121.762 120.570 -0.183 0.000 3.291 177 I HA 0.332 4.502 4.170 0.000 0.000 0.279 177 I C 1.070 177.041 176.117 -0.243 0.000 1.294 177 I CA 0.372 61.518 61.300 -0.256 0.000 1.428 177 I CB -0.743 37.001 38.000 -0.427 0.000 1.070 177 I HN 0.679 nan 8.210 nan 0.000 0.478 178 G N 0.895 109.561 108.800 -0.223 0.000 2.746 178 G HA2 -0.099 3.861 3.960 0.000 0.000 0.685 178 G HA3 -0.099 3.861 3.960 0.000 0.000 0.685 178 G C 0.238 174.930 174.900 -0.346 0.000 1.350 178 G CA -0.491 44.460 45.100 -0.249 0.000 0.837 178 G HN 0.505 nan 8.290 nan 0.000 0.564 179 G N -0.379 108.120 108.800 -0.502 0.000 3.337 179 G HA2 0.442 4.402 3.960 0.000 0.000 0.246 179 G HA3 0.442 4.402 3.960 0.000 0.000 0.246 179 G C 0.096 174.794 174.900 -0.336 0.000 1.131 179 G CA 0.698 45.365 45.100 -0.721 0.000 0.773 179 G HN 0.675 nan 8.290 nan 0.000 0.544 180 D N 0.561 120.825 120.400 -0.227 0.000 2.312 180 D HA 0.243 4.884 4.640 0.000 0.000 0.248 180 D C -0.941 175.294 176.300 -0.108 0.000 1.086 180 D CA -1.960 51.959 54.000 -0.135 0.000 0.948 180 D CB 2.032 42.762 40.800 -0.117 0.000 1.162 180 D HN -0.061 nan 8.370 nan 0.000 0.446 181 P HA -0.022 nan 4.420 nan 0.000 0.218 181 P C 0.212 177.473 177.300 -0.064 0.000 1.149 181 P CA 0.999 64.066 63.100 -0.056 0.000 0.817 181 P CB 0.626 32.304 31.700 -0.037 0.000 0.785 182 I N 1.920 122.446 120.570 -0.073 0.000 2.537 182 I HA 0.282 4.453 4.170 0.000 0.000 0.276 182 I C -2.413 173.647 176.117 -0.095 0.000 1.063 182 I CA -2.451 58.803 61.300 -0.075 0.000 1.144 182 I CB 2.127 40.091 38.000 -0.060 0.000 1.252 182 I HN -0.138 nan 8.210 nan 0.000 0.480 183 P HA 0.186 nan 4.420 nan 0.000 0.278 183 P C 0.794 178.019 177.300 -0.125 0.000 1.266 183 P CA -0.210 62.806 63.100 -0.139 0.000 0.807 183 P CB 1.599 33.187 31.700 -0.187 0.000 1.094 184 G N 0.221 108.946 108.800 -0.125 0.000 2.421 184 G HA2 -0.019 3.942 3.960 0.000 0.000 0.217 184 G HA3 -0.019 3.942 3.960 0.000 0.000 0.217 184 G C 0.289 175.115 174.900 -0.123 0.000 1.143 184 G CA 0.409 45.443 45.100 -0.111 0.000 0.784 184 G HN 0.547 nan 8.290 nan 0.000 0.541 185 S N -0.396 115.214 115.700 -0.151 0.000 2.536 185 S HA 0.553 5.023 4.470 0.000 0.000 0.287 185 S C -0.764 173.709 174.600 -0.210 0.000 1.101 185 S CA -0.792 57.309 58.200 -0.166 0.000 0.950 185 S CB 2.398 65.497 63.200 -0.168 0.000 1.056 185 S HN 0.218 nan 8.310 nan 0.000 0.481 186 N N -0.205 118.374 118.700 -0.201 0.000 2.815 186 N HA 0.514 5.254 4.740 0.000 0.000 0.315 186 N C 0.546 175.921 175.510 -0.226 0.000 1.320 186 N CA -0.916 51.984 53.050 -0.251 0.000 0.846 186 N CB 0.375 38.767 38.487 -0.158 0.000 1.344 186 N HN 0.392 nan 8.380 nan 0.000 0.593 187 F N 1.010 120.904 119.950 -0.094 0.000 2.091 187 F HA -0.058 4.469 4.527 0.000 0.000 0.299 187 F C 2.316 178.038 175.800 -0.130 0.000 1.103 187 F CA 1.045 59.000 58.000 -0.075 0.000 1.228 187 F CB -0.452 38.523 39.000 -0.041 0.000 0.984 187 F HN 0.409 nan 8.300 nan 0.000 0.477 188 I N -0.118 120.449 120.570 -0.005 0.000 2.208 188 I HA -0.330 3.840 4.170 0.000 0.000 0.245 188 I C 2.075 177.962 176.117 -0.383 0.000 1.097 188 I CA 1.474 62.571 61.300 -0.338 0.000 1.363 188 I CB -0.490 37.248 38.000 -0.436 0.000 1.051 188 I HN 0.138 nan 8.210 nan 0.000 0.413 189 D N 0.781 121.034 120.400 -0.244 0.000 2.097 189 D HA -0.152 4.488 4.640 0.000 0.000 0.195 189 D C 2.191 178.373 176.300 -0.197 0.000 0.989 189 D CA 1.341 55.212 54.000 -0.216 0.000 0.827 189 D CB -0.066 40.627 40.800 -0.179 0.000 0.966 189 D HN 0.256 nan 8.370 nan 0.000 0.456 190 I N 0.934 121.397 120.570 -0.179 0.000 2.353 190 I HA -0.122 4.048 4.170 0.000 0.000 0.248 190 I C 2.618 178.615 176.117 -0.199 0.000 1.119 190 I CA 0.510 61.660 61.300 -0.249 0.000 1.417 190 I CB -1.074 36.804 38.000 -0.204 0.000 1.078 190 I HN 0.020 nan 8.210 nan 0.000 0.421 191 L N 0.559 121.785 121.223 0.006 0.000 2.012 191 L HA -0.237 4.103 4.340 0.000 0.000 0.210 191 L C 2.603 179.584 176.870 0.186 0.000 1.073 191 L CA 1.683 56.637 54.840 0.190 0.000 0.748 191 L CB -0.576 41.630 42.059 0.246 0.000 0.891 191 L HN 0.318 nan 8.230 nan 0.000 0.431 192 E N 0.319 120.569 120.200 0.082 0.000 2.118 192 E HA -0.260 4.090 4.350 0.000 0.000 0.195 192 E C 2.277 178.912 176.600 0.059 0.000 0.992 192 E CA 1.308 57.794 56.400 0.142 0.000 0.804 192 E CB -0.038 29.688 29.700 0.044 0.000 0.741 192 E HN 0.453 nan 8.360 nan 0.000 0.458 193 M N -0.416 119.145 119.600 -0.065 0.000 2.175 193 M HA -0.086 4.394 4.480 0.000 0.000 0.264 193 M C 1.847 178.133 176.300 -0.022 0.000 1.063 193 M CA 1.115 56.349 55.300 -0.110 0.000 1.119 193 M CB -0.197 32.245 32.600 -0.263 0.000 1.377 193 M HN 0.111 nan 8.290 nan 0.000 0.415 194 F N 0.837 120.819 119.950 0.054 0.000 2.146 194 F HA -0.163 4.364 4.527 0.000 0.000 0.298 194 F C 2.529 178.364 175.800 0.057 0.000 1.096 194 F CA 1.585 59.618 58.000 0.055 0.000 1.275 194 F CB -0.978 38.059 39.000 0.062 0.000 1.008 194 F HN 0.169 nan 8.300 nan 0.000 0.480 195 E N 0.845 121.205 120.200 0.267 0.000 2.085 195 E HA -0.206 4.144 4.350 0.000 0.000 0.194 195 E C 1.743 178.420 176.600 0.128 0.000 0.994 195 E CA 1.638 58.144 56.400 0.176 0.000 0.801 195 E CB -0.244 29.560 29.700 0.173 0.000 0.743 195 E HN 0.259 nan 8.360 nan 0.000 0.453 196 K N 0.043 120.513 120.400 0.115 0.000 2.459 196 K HA -0.011 4.309 4.320 0.000 0.000 0.193 196 K C -0.162 176.485 176.600 0.080 0.000 1.030 196 K CA 0.495 56.830 56.287 0.080 0.000 1.026 196 K CB 0.104 32.638 32.500 0.055 0.000 0.809 196 K HN 0.108 nan 8.250 nan 0.000 0.504 197 D N 1.354 121.823 120.400 0.116 0.000 2.347 197 D HA 0.058 4.698 4.640 0.000 0.000 0.235 197 D C -1.546 174.813 176.300 0.099 0.000 1.149 197 D CA -2.553 51.516 54.000 0.115 0.000 0.850 197 D CB 1.354 42.258 40.800 0.175 0.000 1.061 197 D HN -0.151 nan 8.370 nan 0.000 0.487 198 P HA -0.243 nan 4.420 nan 0.000 0.216 198 P C 1.221 178.553 177.300 0.054 0.000 1.150 198 P CA 1.078 64.210 63.100 0.054 0.000 0.843 198 P CB 0.249 31.975 31.700 0.044 0.000 0.787 199 Q N -0.199 119.639 119.800 0.065 0.000 2.364 199 Q HA -0.045 4.295 4.340 0.000 0.000 0.207 199 Q C -0.067 175.965 176.000 0.053 0.000 0.970 199 Q CA 0.816 56.656 55.803 0.061 0.000 0.888 199 Q CB -0.255 28.526 28.738 0.072 0.000 0.951 199 Q HN 0.132 nan 8.270 nan 0.000 0.469 200 T N 0.950 115.542 114.554 0.063 0.000 2.733 200 T HA 0.155 4.505 4.350 0.000 0.000 0.294 200 T C -0.075 174.618 174.700 -0.012 0.000 0.956 200 T CA -0.345 61.762 62.100 0.012 0.000 0.987 200 T CB 1.343 70.235 68.868 0.039 0.000 0.920 200 T HN 0.242 nan 8.240 nan 0.000 0.470 201 E N 1.545 121.717 120.200 -0.048 0.000 2.389 201 E HA 0.355 4.705 4.350 0.000 0.000 0.199 201 E C 0.621 177.166 176.600 -0.091 0.000 0.978 201 E CA -0.136 56.232 56.400 -0.053 0.000 0.912 201 E CB 0.602 30.272 29.700 -0.051 0.000 0.907 201 E HN 0.653 nan 8.360 nan 0.000 0.494 202 A N 0.903 123.640 122.820 -0.138 0.000 2.556 202 A HA 0.693 5.013 4.320 0.000 0.000 0.294 202 A C -1.309 176.153 177.584 -0.203 0.000 1.091 202 A CA -0.639 51.303 52.037 -0.158 0.000 0.704 202 A CB 1.238 20.111 19.000 -0.211 0.000 1.300 202 A HN 0.058 nan 8.150 nan 0.000 0.406 203 I N 0.822 121.294 120.570 -0.163 0.000 2.465 203 I HA 0.463 4.633 4.170 0.000 0.000 0.291 203 I C -0.877 175.178 176.117 -0.103 0.000 1.014 203 I CA -0.986 60.195 61.300 -0.198 0.000 1.093 203 I CB 2.170 40.115 38.000 -0.091 0.000 1.267 203 I HN 0.299 nan 8.210 nan 0.000 0.431 204 V N 6.701 126.561 119.914 -0.089 0.000 2.370 204 V HA 0.390 4.510 4.120 0.000 0.000 0.283 204 V C -0.101 176.029 176.094 0.060 0.000 1.023 204 V CA -0.456 61.841 62.300 -0.006 0.000 0.857 204 V CB 1.575 33.405 31.823 0.011 0.000 0.985 204 V HN 0.682 nan 8.190 nan 0.000 0.443 205 M N 7.329 126.961 119.600 0.054 0.000 2.114 205 M HA 0.597 5.077 4.480 0.000 0.000 0.332 205 M C -1.461 174.853 176.300 0.023 0.000 1.014 205 M CA -0.312 55.022 55.300 0.056 0.000 0.956 205 M CB 0.804 33.351 32.600 -0.088 0.000 1.551 205 M HN 0.509 nan 8.290 nan 0.000 0.427 206 I N 4.868 125.528 120.570 0.150 0.000 2.362 206 I HA 0.600 4.770 4.170 0.000 0.000 0.289 206 I C 0.395 176.624 176.117 0.187 0.000 0.994 206 I CA -0.566 60.816 61.300 0.138 0.000 1.158 206 I CB 1.650 39.772 38.000 0.204 0.000 1.315 206 I HN 0.823 nan 8.210 nan 0.000 0.451 207 G N 4.856 113.641 108.800 -0.026 0.000 3.175 207 G HA2 0.849 4.809 3.960 0.000 0.000 0.255 207 G HA3 0.849 4.809 3.960 0.000 0.000 0.255 207 G C -1.119 173.734 174.900 -0.079 0.000 1.352 207 G CA -0.297 44.832 45.100 0.049 0.000 1.037 207 G HN 0.668 nan 8.290 nan 0.000 0.556 208 E N -2.071 118.098 120.200 -0.052 0.000 2.377 208 E HA 0.378 4.728 4.350 0.000 0.000 0.266 208 E C -0.447 176.117 176.600 -0.060 0.000 1.111 208 E CA -0.965 55.388 56.400 -0.078 0.000 0.889 208 E CB 0.774 30.487 29.700 0.022 0.000 1.644 208 E HN 0.711 nan 8.360 nan 0.000 0.464 209 I N -1.096 119.450 120.570 -0.040 0.000 3.060 209 I HA 0.599 4.769 4.170 0.000 0.000 0.285 209 I C 0.680 176.796 176.117 -0.000 0.000 1.190 209 I CA 0.408 61.691 61.300 -0.027 0.000 1.363 209 I CB 0.050 38.041 38.000 -0.015 0.000 1.396 209 I HN 0.855 nan 8.210 nan 0.000 0.607 210 G N 1.793 110.591 108.800 -0.002 0.000 2.895 210 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 210 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 210 G C 0.034 174.939 174.900 0.009 0.000 1.108 210 G CA -0.285 44.819 45.100 0.006 0.000 0.761 210 G HN 2.407 nan 8.290 nan 0.000 0.611 211 G N 0.442 109.246 108.800 0.005 0.000 2.697 211 G HA2 0.326 4.286 3.960 0.000 0.000 0.240 211 G HA3 0.326 4.286 3.960 0.000 0.000 0.240 211 G C 0.899 175.806 174.900 0.012 0.000 1.346 211 G CA 1.098 46.203 45.100 0.007 0.000 0.887 211 G HN 2.622 nan 8.290 nan 0.000 0.569 212 S N -2.009 113.703 115.700 0.019 0.000 3.031 212 S HA 0.639 5.109 4.470 0.000 0.000 0.253 212 S C 1.689 176.315 174.600 0.042 0.000 0.996 212 S CA 0.988 59.200 58.200 0.020 0.000 1.098 212 S CB 0.696 63.904 63.200 0.012 0.000 1.042 212 S HN 2.194 nan 8.310 nan 0.000 0.593 213 A N 2.140 125.010 122.820 0.083 0.000 1.933 213 A HA -0.055 4.265 4.320 0.000 0.000 0.218 213 A C 1.994 179.682 177.584 0.174 0.000 1.175 213 A CA 1.825 53.958 52.037 0.160 0.000 0.628 213 A CB -0.593 18.547 19.000 0.233 0.000 0.814 213 A HN 0.532 nan 8.150 nan 0.000 0.444 214 E N -0.030 120.212 120.200 0.070 0.000 2.047 214 E HA -0.139 4.211 4.350 0.000 0.000 0.191 214 E C 1.949 178.488 176.600 -0.102 0.000 0.987 214 E CA 1.512 57.809 56.400 -0.173 0.000 0.799 214 E CB -0.246 29.300 29.700 -0.256 0.000 0.752 214 E HN 0.685 nan 8.360 nan 0.000 0.449 215 E N 0.702 120.875 120.200 -0.045 0.000 2.110 215 E HA -0.181 4.169 4.350 0.000 0.000 0.193 215 E C 1.776 178.383 176.600 0.011 0.000 0.988 215 E CA 1.248 57.635 56.400 -0.021 0.000 0.804 215 E CB -0.046 29.650 29.700 -0.007 0.000 0.745 215 E HN 0.333 nan 8.360 nan 0.000 0.458 216 E N -0.055 120.164 120.200 0.031 0.000 2.152 216 E HA -0.048 4.302 4.350 0.000 0.000 0.192 216 E C 1.961 178.618 176.600 0.095 0.000 0.983 216 E CA 0.722 57.158 56.400 0.060 0.000 0.818 216 E CB -0.034 29.698 29.700 0.054 0.000 0.758 216 E HN 0.272 nan 8.360 nan 0.000 0.467 217 A N 1.500 124.363 122.820 0.071 0.000 1.929 217 A HA -0.023 4.297 4.320 0.000 0.000 0.216 217 A C 2.366 180.019 177.584 0.114 0.000 1.176 217 A CA 1.349 53.446 52.037 0.100 0.000 0.628 217 A CB -0.518 18.487 19.000 0.009 0.000 0.816 217 A HN 0.276 nan 8.150 nan 0.000 0.444 218 A N 0.267 123.106 122.820 0.032 0.000 1.851 218 A HA 0.064 4.384 4.320 0.000 0.000 0.216 218 A C 2.549 180.170 177.584 0.062 0.000 1.195 218 A CA 2.478 54.529 52.037 0.023 0.000 0.622 218 A CB -1.255 17.740 19.000 -0.008 0.000 0.831 218 A HN 1.143 nan 8.150 nan 0.000 0.444 219 A N -1.834 121.030 122.820 0.073 0.000 1.940 219 A HA -0.154 4.166 4.320 0.000 0.000 0.219 219 A C 2.163 179.819 177.584 0.121 0.000 1.176 219 A CA 1.858 53.941 52.037 0.075 0.000 0.631 219 A CB -0.825 18.221 19.000 0.076 0.000 0.814 219 A HN 0.796 nan 8.150 nan 0.000 0.446 220 Y N 0.227 120.564 120.300 0.063 0.000 2.163 220 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 220 Y C 2.017 177.986 175.900 0.116 0.000 1.136 220 Y CA 1.732 59.906 58.100 0.123 0.000 1.147 220 Y CB -0.276 38.246 38.460 0.103 0.000 0.987 220 Y HN 0.258 nan 8.280 nan 0.000 0.509 221 I N 0.500 121.165 120.570 0.159 0.000 2.163 221 I HA -0.364 3.806 4.170 0.000 0.000 0.243 221 I C 2.637 178.717 176.117 -0.063 0.000 1.085 221 I CA 1.844 63.175 61.300 0.052 0.000 1.347 221 I CB -0.464 37.590 38.000 0.089 0.000 1.044 221 I HN 0.190 nan 8.210 nan 0.000 0.408 222 K N 0.777 121.149 120.400 -0.048 0.000 2.074 222 K HA -0.291 4.029 4.320 0.000 0.000 0.209 222 K C 2.036 178.547 176.600 -0.147 0.000 1.048 222 K CA 2.243 58.486 56.287 -0.074 0.000 0.926 222 K CB -0.044 32.427 32.500 -0.048 0.000 0.713 222 K HN 0.403 nan 8.250 nan 0.000 0.444 223 E N -1.512 118.549 120.200 -0.232 0.000 2.276 223 E HA -0.080 4.270 4.350 0.000 0.000 0.193 223 E C 1.126 177.334 176.600 -0.653 0.000 0.983 223 E CA 0.466 56.614 56.400 -0.420 0.000 0.861 223 E CB 0.324 29.739 29.700 -0.474 0.000 0.817 223 E HN 0.405 nan 8.360 nan 0.000 0.485 224 H N -0.900 117.919 119.070 -0.419 0.000 3.170 224 H HA 0.270 4.826 4.556 0.000 0.000 0.264 224 H C -0.484 174.663 175.328 -0.302 0.000 1.113 224 H CA 0.022 55.794 56.048 -0.460 0.000 1.194 224 H CB 1.432 30.674 29.762 -0.866 0.000 1.553 224 H HN -0.036 nan 8.280 nan 0.000 0.538 225 V N 2.799 122.636 119.914 -0.128 0.000 2.370 225 V HA 0.092 4.212 4.120 0.000 0.000 0.283 225 V C 1.363 177.449 176.094 -0.013 0.000 1.023 225 V CA 0.088 62.385 62.300 -0.005 0.000 0.857 225 V CB 1.753 33.617 31.823 0.069 0.000 0.985 225 V HN 0.426 nan 8.190 nan 0.000 0.443 226 T N 1.292 115.849 114.554 0.006 0.000 3.023 226 T HA 0.206 4.556 4.350 0.000 0.000 0.249 226 T C 0.692 175.392 174.700 0.001 0.000 1.050 226 T CA -0.039 62.058 62.100 -0.005 0.000 1.088 226 T CB 0.112 68.979 68.868 -0.003 0.000 0.946 226 T HN 0.479 nan 8.240 nan 0.000 0.480 227 K N 3.131 123.541 120.400 0.016 0.000 2.319 227 K HA 0.294 4.614 4.320 0.000 0.000 0.265 227 K C -2.480 174.115 176.600 -0.009 0.000 1.000 227 K CA -1.759 54.530 56.287 0.003 0.000 0.943 227 K CB 0.107 32.616 32.500 0.015 0.000 0.950 227 K HN 0.247 nan 8.250 nan 0.000 0.485 228 P HA 0.043 nan 4.420 nan 0.000 0.271 228 P C -0.754 176.523 177.300 -0.040 0.000 1.216 228 P CA -0.169 62.908 63.100 -0.039 0.000 0.776 228 P CB 0.755 32.419 31.700 -0.061 0.000 0.881 229 V N 3.555 123.454 119.914 -0.025 0.000 2.588 229 V HA 0.278 4.398 4.120 0.000 0.000 0.304 229 V C 0.166 176.250 176.094 -0.016 0.000 1.042 229 V CA -0.785 61.505 62.300 -0.018 0.000 0.877 229 V CB 2.360 34.188 31.823 0.008 0.000 0.996 229 V HN 0.275 nan 8.190 nan 0.000 0.425 230 V N 3.484 123.387 119.914 -0.018 0.000 2.417 230 V HA 0.806 4.926 4.120 0.000 0.000 0.291 230 V C 0.614 176.726 176.094 0.031 0.000 1.024 230 V CA -0.128 62.176 62.300 0.006 0.000 0.861 230 V CB 1.739 33.556 31.823 -0.010 0.000 0.985 230 V HN 0.996 nan 8.190 nan 0.000 0.436 231 G N 3.214 112.049 108.800 0.058 0.000 2.420 231 G HA2 0.620 4.580 3.960 0.000 0.000 0.331 231 G HA3 0.620 4.580 3.960 0.000 0.000 0.331 231 G C -1.977 173.018 174.900 0.159 0.000 1.168 231 G CA -0.464 44.663 45.100 0.046 0.000 0.936 231 G HN 0.563 nan 8.290 nan 0.000 0.479 232 Y N 2.087 122.361 120.300 -0.043 0.000 2.396 232 Y HA 0.592 5.142 4.550 0.000 0.000 0.332 232 Y C -1.261 174.505 175.900 -0.224 0.000 1.034 232 Y CA -1.678 56.415 58.100 -0.012 0.000 1.057 232 Y CB 1.560 40.050 38.460 0.050 0.000 1.220 232 Y HN 0.359 nan 8.280 nan 0.000 0.440 233 I N 5.846 125.521 120.570 -1.491 0.000 2.389 233 I HA 0.599 4.769 4.170 0.000 0.000 0.288 233 I C 0.007 175.439 176.117 -1.140 0.000 0.999 233 I CA -0.756 59.786 61.300 -1.264 0.000 1.129 233 I CB 1.020 38.156 38.000 -1.440 0.000 1.288 233 I HN 0.806 nan 8.210 nan 0.000 0.444 234 A N 3.804 126.242 122.820 -0.637 0.000 2.293 234 A HA 0.756 5.076 4.320 0.000 0.000 0.302 234 A C 0.856 178.368 177.584 -0.119 0.000 1.119 234 A CA 0.309 52.200 52.037 -0.243 0.000 0.823 234 A CB 0.945 19.950 19.000 0.008 0.000 1.097 234 A HN 1.316 nan 8.150 nan 0.000 0.491 235 G N -0.062 108.729 108.800 -0.014 0.000 2.143 235 G HA2 -0.139 3.821 3.960 0.000 0.000 0.175 235 G HA3 -0.139 3.821 3.960 0.000 0.000 0.175 235 G C 0.620 175.534 174.900 0.024 0.000 1.004 235 G CA 0.235 45.335 45.100 -0.000 0.000 0.671 235 G HN 1.101 nan 8.290 nan 0.000 0.512 236 V N 1.240 121.195 119.914 0.068 0.000 2.469 236 V HA -0.135 3.985 4.120 0.000 0.000 0.251 236 V C 2.760 178.889 176.094 0.059 0.000 1.064 236 V CA 3.019 65.375 62.300 0.093 0.000 1.066 236 V CB -0.509 31.399 31.823 0.143 0.000 0.667 236 V HN 0.986 nan 8.190 nan 0.000 0.461 237 T N -2.104 112.481 114.554 0.053 0.000 3.163 237 T HA 0.501 4.851 4.350 0.000 0.000 0.252 237 T C 0.484 175.199 174.700 0.026 0.000 1.056 237 T CA 0.402 62.525 62.100 0.038 0.000 0.947 237 T CB -0.062 68.829 68.868 0.038 0.000 1.016 237 T HN 0.396 nan 8.240 nan 0.000 0.554 238 A N 3.429 126.262 122.820 0.022 0.000 2.388 238 A HA 0.623 4.943 4.320 0.000 0.000 0.257 238 A C -1.722 175.869 177.584 0.011 0.000 1.095 238 A CA -1.473 50.572 52.037 0.013 0.000 0.791 238 A CB 0.084 19.089 19.000 0.007 0.000 1.029 238 A HN 0.418 nan 8.150 nan 0.000 0.489 239 P HA 0.260 nan 4.420 nan 0.000 0.274 239 P C -0.692 176.612 177.300 0.007 0.000 1.246 239 P CA -0.302 62.803 63.100 0.008 0.000 0.795 239 P CB 0.695 32.398 31.700 0.006 0.000 1.006 240 K N -0.371 120.033 120.400 0.006 0.000 2.126 240 K HA 0.426 4.746 4.320 0.000 0.000 0.257 240 K C 0.962 177.565 176.600 0.004 0.000 1.007 240 K CA 0.234 56.524 56.287 0.005 0.000 0.928 240 K CB 0.021 32.524 32.500 0.005 0.000 1.013 240 K HN 0.782 nan 8.250 nan 0.000 0.473 241 G N 1.483 110.285 108.800 0.004 0.000 2.225 241 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 241 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 241 G C -0.267 174.635 174.900 0.003 0.000 1.024 241 G CA 0.287 45.389 45.100 0.003 0.000 0.784 241 G HN 0.288 nan 8.290 nan 0.000 0.507 242 K N -0.311 120.091 120.400 0.004 0.000 2.443 242 K HA 0.392 4.712 4.320 0.000 0.000 0.252 242 K C 0.216 176.819 176.600 0.005 0.000 0.933 242 K CA -1.037 55.252 56.287 0.003 0.000 0.792 242 K CB 1.475 33.977 32.500 0.003 0.000 1.185 242 K HN 0.352 nan 8.250 nan 0.000 0.425 243 R N 3.920 124.424 120.500 0.006 0.000 2.370 243 R HA 0.124 4.464 4.340 0.000 0.000 0.309 243 R C -0.180 176.122 176.300 0.004 0.000 1.059 243 R CA 0.058 56.164 56.100 0.010 0.000 0.981 243 R CB 0.401 30.709 30.300 0.012 0.000 0.972 243 R HN 0.346 nan 8.270 nan 0.000 0.437 244 M N 5.555 125.155 119.600 0.001 0.000 3.028 244 M HA 0.182 4.662 4.480 0.000 0.000 0.296 244 M C 0.972 177.240 176.300 -0.053 0.000 1.314 244 M CA 0.076 55.362 55.300 -0.023 0.000 1.383 244 M CB 0.006 32.590 32.600 -0.027 0.000 1.128 244 M HN 1.045 nan 8.290 nan 0.000 0.544 245 G N 1.456 110.235 108.800 -0.035 0.000 5.306 245 G HA2 -0.264 3.696 3.960 0.000 0.000 0.318 245 G HA3 -0.264 3.696 3.960 0.000 0.000 0.318 245 G C 0.177 175.099 174.900 0.037 0.000 1.413 245 G CA 0.007 45.080 45.100 -0.046 0.000 0.981 245 G HN 0.695 nan 8.290 nan 0.000 0.788 246 H N 1.782 120.846 119.070 -0.010 0.000 3.001 246 H HA 0.360 4.916 4.556 0.000 0.000 0.334 246 H C 1.775 177.091 175.328 -0.018 0.000 1.034 246 H CA 0.058 56.096 56.048 -0.017 0.000 1.420 246 H CB 1.173 30.922 29.762 -0.021 0.000 1.405 246 H HN 0.706 nan 8.280 nan 0.000 0.593 247 A N 3.565 126.442 122.820 0.096 0.000 1.978 247 A HA -0.163 4.157 4.320 0.000 0.000 0.220 247 A C 2.444 180.045 177.584 0.027 0.000 1.170 247 A CA 1.685 53.744 52.037 0.035 0.000 0.636 247 A CB -0.710 18.289 19.000 -0.001 0.000 0.810 247 A HN 0.880 nan 8.150 nan 0.000 0.448 248 G N -1.325 107.489 108.800 0.023 0.000 2.813 248 G HA2 0.324 4.284 3.960 0.000 0.000 0.209 248 G HA3 0.324 4.284 3.960 0.000 0.000 0.209 248 G C 0.733 175.659 174.900 0.043 0.000 1.150 248 G CA 0.601 45.706 45.100 0.007 0.000 0.785 248 G HN 0.818 nan 8.290 nan 0.000 0.535 249 A N 0.681 123.556 122.820 0.092 0.000 3.091 249 A HA 0.658 4.978 4.320 0.000 0.000 0.264 249 A C -0.377 177.229 177.584 0.036 0.000 1.673 249 A CA -0.280 51.802 52.037 0.076 0.000 1.362 249 A CB -0.551 18.502 19.000 0.088 0.000 1.137 249 A HN 0.407 nan 8.150 nan 0.000 0.617 250 I N 0.673 121.257 120.570 0.023 0.000 2.644 250 I HA 0.453 4.623 4.170 0.000 0.000 0.291 250 I C -1.319 174.803 176.117 0.007 0.000 1.180 250 I CA -1.070 60.237 61.300 0.013 0.000 1.040 250 I CB 1.785 39.791 38.000 0.011 0.000 1.255 250 I HN 0.270 nan 8.210 nan 0.000 0.422 251 I N 7.616 128.189 120.570 0.005 0.000 2.291 251 I HA 0.401 4.572 4.170 0.000 0.000 0.292 251 I C 0.448 176.566 176.117 0.002 0.000 1.064 251 I CA -0.143 61.158 61.300 0.003 0.000 1.269 251 I CB 1.109 39.111 38.000 0.002 0.000 1.418 251 I HN 0.617 nan 8.210 nan 0.000 0.485 252 A N 4.684 127.504 122.820 0.001 0.000 2.290 252 A HA 0.612 4.932 4.320 0.000 0.000 0.310 252 A C 1.057 178.641 177.584 0.000 0.000 1.202 252 A CA 0.063 52.100 52.037 0.000 0.000 0.837 252 A CB 0.668 19.667 19.000 -0.001 0.000 1.139 252 A HN 1.062 nan 8.150 nan 0.000 0.509 253 G N 1.223 110.023 108.800 0.001 0.000 2.283 253 G HA2 0.125 4.085 3.960 0.000 0.000 0.280 253 G HA3 0.125 4.085 3.960 0.000 0.000 0.280 253 G C 1.570 176.471 174.900 0.002 0.000 1.029 253 G CA 1.172 46.272 45.100 0.001 0.000 0.840 253 G HN 2.749 nan 8.290 nan 0.000 0.505 254 G N -1.816 106.986 108.800 0.002 0.000 2.205 254 G HA2 -0.308 3.652 3.960 0.000 0.000 0.269 254 G HA3 -0.308 3.652 3.960 0.000 0.000 0.269 254 G C 0.556 175.458 174.900 0.003 0.000 0.977 254 G CA 1.613 46.715 45.100 0.003 0.000 0.652 254 G HN 1.028 nan 8.290 nan 0.000 0.539 255 K N -0.351 120.051 120.400 0.002 0.000 2.098 255 K HA 0.644 4.964 4.320 0.000 0.000 0.258 255 K C 1.035 177.635 176.600 -0.001 0.000 0.973 255 K CA 0.133 56.421 56.287 0.001 0.000 0.898 255 K CB 1.208 33.709 32.500 0.001 0.000 1.057 255 K HN 1.315 nan 8.250 nan 0.000 0.447 256 G N 0.967 109.765 108.800 -0.003 0.000 2.212 256 G HA2 -0.261 3.699 3.960 0.000 0.000 0.255 256 G HA3 -0.261 3.699 3.960 0.000 0.000 0.255 256 G C 0.182 175.073 174.900 -0.015 0.000 1.062 256 G CA 0.392 45.486 45.100 -0.009 0.000 0.815 256 G HN 0.751 nan 8.290 nan 0.000 0.497 257 T N -2.980 111.568 114.554 -0.009 0.000 2.828 257 T HA 0.692 5.042 4.350 0.000 0.000 0.290 257 T C 1.830 176.516 174.700 -0.022 0.000 1.019 257 T CA 0.429 62.526 62.100 -0.005 0.000 1.031 257 T CB 1.695 70.571 68.868 0.012 0.000 1.001 257 T HN 1.428 nan 8.240 nan 0.000 0.531 258 A N 0.903 123.710 122.820 -0.021 0.000 1.933 258 A HA -0.086 4.234 4.320 0.000 0.000 0.218 258 A C 2.059 179.680 177.584 0.061 0.000 1.175 258 A CA 1.586 53.583 52.037 -0.067 0.000 0.628 258 A CB -0.960 18.023 19.000 -0.028 0.000 0.814 258 A HN 0.906 nan 8.150 nan 0.000 0.444 259 D N -0.233 120.252 120.400 0.142 0.000 2.144 259 D HA -0.130 4.510 4.640 0.000 0.000 0.199 259 D C 1.894 178.271 176.300 0.128 0.000 0.984 259 D CA 1.442 55.556 54.000 0.190 0.000 0.834 259 D CB -0.344 40.517 40.800 0.103 0.000 0.955 259 D HN 0.665 nan 8.370 nan 0.000 0.465 260 E N 0.491 120.724 120.200 0.056 0.000 2.150 260 E HA -0.126 4.224 4.350 0.000 0.000 0.193 260 E C 1.991 178.597 176.600 0.010 0.000 0.985 260 E CA 0.755 57.172 56.400 0.029 0.000 0.814 260 E CB 0.103 29.808 29.700 0.009 0.000 0.752 260 E HN 0.262 nan 8.360 nan 0.000 0.466 261 K N -0.021 120.357 120.400 -0.038 0.000 2.062 261 K HA -0.067 4.253 4.320 0.000 0.000 0.205 261 K C 1.852 178.396 176.600 -0.093 0.000 1.051 261 K CA 0.871 57.086 56.287 -0.119 0.000 0.941 261 K CB -0.109 32.249 32.500 -0.237 0.000 0.719 261 K HN 0.011 nan 8.250 nan 0.000 0.440 262 F N 1.502 121.405 119.950 -0.078 0.000 2.075 262 F HA -0.197 4.330 4.527 0.000 0.000 0.297 262 F C 2.561 178.334 175.800 -0.047 0.000 1.113 262 F CA 1.406 59.365 58.000 -0.068 0.000 1.218 262 F CB -0.840 38.125 39.000 -0.057 0.000 0.984 262 F HN 0.019 nan 8.300 nan 0.000 0.472 263 A N -0.037 122.891 122.820 0.180 0.000 1.892 263 A HA -0.171 4.149 4.320 0.000 0.000 0.218 263 A C 2.414 180.029 177.584 0.051 0.000 1.188 263 A CA 2.194 54.283 52.037 0.086 0.000 0.631 263 A CB -1.437 17.597 19.000 0.058 0.000 0.822 263 A HN 0.341 nan 8.150 nan 0.000 0.447 264 A N -0.697 122.142 122.820 0.032 0.000 1.933 264 A HA -0.001 4.319 4.320 0.000 0.000 0.218 264 A C 2.187 179.774 177.584 0.005 0.000 1.175 264 A CA 1.485 53.527 52.037 0.009 0.000 0.628 264 A CB -0.519 18.476 19.000 -0.008 0.000 0.814 264 A HN 0.478 nan 8.150 nan 0.000 0.444 265 L N -1.122 120.102 121.223 0.002 0.000 2.109 265 L HA -0.156 4.184 4.340 0.000 0.000 0.207 265 L C 2.572 179.457 176.870 0.025 0.000 1.086 265 L CA 1.404 56.243 54.840 -0.003 0.000 0.760 265 L CB -0.427 41.617 42.059 -0.024 0.000 0.910 265 L HN 0.427 nan 8.230 nan 0.000 0.437 266 E N 0.141 120.371 120.200 0.050 0.000 2.051 266 E HA -0.227 4.123 4.350 0.000 0.000 0.192 266 E C 2.242 178.854 176.600 0.019 0.000 0.991 266 E CA 1.351 57.775 56.400 0.040 0.000 0.799 266 E CB -0.210 29.516 29.700 0.044 0.000 0.748 266 E HN 0.468 nan 8.360 nan 0.000 0.449 267 A N 0.718 123.548 122.820 0.017 0.000 2.070 267 A HA -0.046 4.274 4.320 0.000 0.000 0.220 267 A C 2.129 179.714 177.584 0.001 0.000 1.159 267 A CA 1.489 53.531 52.037 0.007 0.000 0.656 267 A CB -0.359 18.645 19.000 0.007 0.000 0.800 267 A HN 0.268 nan 8.150 nan 0.000 0.453 268 A N -1.991 120.831 122.820 0.002 0.000 2.275 268 A HA 0.445 4.765 4.320 0.000 0.000 0.212 268 A C 1.637 179.217 177.584 -0.007 0.000 1.201 268 A CA 1.039 53.073 52.037 -0.004 0.000 0.843 268 A CB -0.738 18.263 19.000 0.001 0.000 0.873 268 A HN 1.802 nan 8.150 nan 0.000 0.492 269 G N -1.322 107.477 108.800 -0.002 0.000 2.141 269 G HA2 -0.188 3.772 3.960 0.000 0.000 0.242 269 G HA3 -0.188 3.772 3.960 0.000 0.000 0.242 269 G C 0.159 175.059 174.900 0.000 0.000 0.982 269 G CA 0.094 45.191 45.100 -0.004 0.000 0.662 269 G HN 0.708 nan 8.290 nan 0.000 0.527 270 V N 1.231 121.149 119.914 0.006 0.000 2.649 270 V HA 0.403 4.523 4.120 0.000 0.000 0.292 270 V C 0.955 177.062 176.094 0.022 0.000 1.055 270 V CA -0.628 61.677 62.300 0.010 0.000 1.023 270 V CB 1.710 33.537 31.823 0.005 0.000 0.992 270 V HN 0.204 nan 8.190 nan 0.000 0.480 271 K N 4.347 124.758 120.400 0.018 0.000 2.262 271 K HA 0.190 4.510 4.320 0.000 0.000 0.288 271 K C 0.219 176.854 176.600 0.059 0.000 1.090 271 K CA 0.064 56.367 56.287 0.027 0.000 0.918 271 K CB 0.352 32.857 32.500 0.009 0.000 1.139 271 K HN 0.990 nan 8.250 nan 0.000 0.462 272 T N -0.553 114.056 114.554 0.091 0.000 2.934 272 T HA 0.520 4.870 4.350 0.000 0.000 0.283 272 T C -0.225 174.569 174.700 0.157 0.000 1.005 272 T CA -0.824 61.385 62.100 0.182 0.000 1.041 272 T CB 1.809 70.868 68.868 0.319 0.000 1.042 272 T HN 0.128 nan 8.240 nan 0.000 0.505 273 V N 2.503 122.577 119.914 0.267 0.000 2.577 273 V HA 0.437 4.557 4.120 0.000 0.000 0.303 273 V C 0.762 177.025 176.094 0.282 0.000 1.042 273 V CA -0.909 61.504 62.300 0.188 0.000 0.872 273 V CB 1.931 33.841 31.823 0.146 0.000 0.998 273 V HN 0.893 nan 8.190 nan 0.000 0.423 274 R N 2.156 122.689 120.500 0.056 0.000 2.148 274 R HA 0.101 4.441 4.340 0.000 0.000 0.223 274 R C 0.912 177.348 176.300 0.226 0.000 1.088 274 R CA 0.660 56.765 56.100 0.009 0.000 0.985 274 R CB 0.143 30.353 30.300 -0.150 0.000 0.880 274 R HN 0.574 nan 8.270 nan 0.000 0.451 275 S N 0.746 116.510 115.700 0.107 0.000 2.451 275 S HA 0.193 4.663 4.470 0.000 0.000 0.301 275 S C 1.096 175.566 174.600 -0.217 0.000 1.116 275 S CA -0.713 57.489 58.200 0.004 0.000 1.093 275 S CB 1.184 64.374 63.200 -0.016 0.000 1.017 275 S HN 0.191 nan 8.310 nan 0.000 0.482 276 L N 4.378 125.278 121.223 -0.538 0.000 2.456 276 L HA 0.331 4.671 4.340 0.000 0.000 0.224 276 L C 1.921 178.583 176.870 -0.347 0.000 1.148 276 L CA 1.797 56.128 54.840 -0.849 0.000 0.825 276 L CB -0.720 40.769 42.059 -0.951 0.000 0.937 276 L HN 0.649 nan 8.230 nan 0.000 0.450 277 A N -0.540 122.166 122.820 -0.191 0.000 2.119 277 A HA -0.014 4.306 4.320 0.000 0.000 0.216 277 A C 1.362 178.905 177.584 -0.069 0.000 1.152 277 A CA 0.959 52.940 52.037 -0.093 0.000 0.708 277 A CB -0.420 18.555 19.000 -0.043 0.000 0.805 277 A HN 0.514 nan 8.150 nan 0.000 0.460 278 D N -0.361 119.990 120.400 -0.081 0.000 2.358 278 D HA 0.189 4.829 4.640 0.000 0.000 0.224 278 D C 1.325 177.576 176.300 -0.081 0.000 1.123 278 D CA -0.029 53.940 54.000 -0.052 0.000 0.833 278 D CB 0.062 40.853 40.800 -0.016 0.000 0.946 278 D HN 0.480 nan 8.370 nan 0.000 0.505 279 I N 0.848 121.352 120.570 -0.111 0.000 2.202 279 I HA -0.153 4.017 4.170 0.000 0.000 0.242 279 I C 2.583 178.595 176.117 -0.174 0.000 1.091 279 I CA 1.256 62.498 61.300 -0.096 0.000 1.368 279 I CB -0.326 37.632 38.000 -0.070 0.000 1.058 279 I HN 0.070 nan 8.210 nan 0.000 0.410 280 G N 0.388 108.985 108.800 -0.338 0.000 2.476 280 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 280 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 280 G C 1.566 176.000 174.900 -0.776 0.000 1.164 280 G CA 0.642 45.260 45.100 -0.804 0.000 0.768 280 G HN 0.244 nan 8.290 nan 0.000 0.560 281 E N 0.832 120.764 120.200 -0.446 0.000 2.058 281 E HA -0.122 4.228 4.350 0.000 0.000 0.194 281 E C 2.953 179.564 176.600 0.018 0.000 0.997 281 E CA 1.185 57.580 56.400 -0.007 0.000 0.801 281 E CB -0.708 29.041 29.700 0.082 0.000 0.746 281 E HN 0.342 nan 8.360 nan 0.000 0.450 282 A N 0.617 123.418 122.820 -0.030 0.000 1.972 282 A HA -0.134 4.186 4.320 0.000 0.000 0.219 282 A C 2.407 179.973 177.584 -0.031 0.000 1.169 282 A CA 1.056 53.086 52.037 -0.012 0.000 0.635 282 A CB -0.565 18.430 19.000 -0.008 0.000 0.810 282 A HN 0.210 nan 8.150 nan 0.000 0.446 283 L N -0.870 120.316 121.223 -0.063 0.000 2.072 283 L HA -0.157 4.183 4.340 0.000 0.000 0.205 283 L C 2.589 179.365 176.870 -0.157 0.000 1.079 283 L CA 1.753 56.491 54.840 -0.169 0.000 0.752 283 L CB -0.399 41.507 42.059 -0.254 0.000 0.906 283 L HN 0.439 nan 8.230 nan 0.000 0.436 284 K N -0.191 120.301 120.400 0.154 0.000 2.044 284 K HA -0.219 4.101 4.320 0.000 0.000 0.210 284 K C 2.009 178.685 176.600 0.127 0.000 1.049 284 K CA 2.115 58.611 56.287 0.348 0.000 0.927 284 K CB -0.127 32.669 32.500 0.494 0.000 0.713 284 K HN 0.205 nan 8.250 nan 0.000 0.443 285 T N 0.651 115.253 114.554 0.081 0.000 2.665 285 T HA -0.146 4.204 4.350 0.000 0.000 0.268 285 T C 1.669 176.371 174.700 0.004 0.000 1.035 285 T CA 1.841 63.967 62.100 0.042 0.000 1.151 285 T CB -0.190 68.696 68.868 0.030 0.000 0.862 285 T HN 0.332 nan 8.240 nan 0.000 0.438 286 V N -1.569 118.323 119.914 -0.036 0.000 3.541 286 V HA 0.335 4.455 4.120 0.000 0.000 0.267 286 V C 0.717 176.760 176.094 -0.085 0.000 1.213 286 V CA 0.033 62.299 62.300 -0.056 0.000 1.149 286 V CB -0.706 31.077 31.823 -0.067 0.000 0.822 286 V HN 0.096 nan 8.190 nan 0.000 0.462 287 L N 0.000 121.153 121.223 -0.116 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 287 L CB 0.000 41.871 42.059 -0.313 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502