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 2nua_1_A DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNVPGVITPG 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 0.000 174.661 174.600 0.102 0.000 1.055 1 S CA 0.000 58.285 58.200 0.142 0.000 1.107 1 S CB 0.000 63.266 63.200 0.110 0.000 0.593 2 I N -0.879 119.737 120.570 0.078 0.000 3.170 2 I HA 0.701 4.871 4.170 0.000 0.000 0.312 2 I C 1.070 177.162 176.117 -0.042 0.000 1.085 2 I CA -1.464 59.817 61.300 -0.032 0.000 0.999 2 I CB 1.102 38.983 38.000 -0.199 0.000 1.233 2 I HN 0.898 nan 8.210 nan 0.000 0.467 3 L N 0.298 121.479 121.223 -0.070 0.000 3.447 3 L HA -0.312 4.028 4.340 0.000 0.000 0.337 3 L C 0.435 177.287 176.870 -0.031 0.000 4.145 3 L CA 2.334 57.138 54.840 -0.060 0.000 1.229 3 L CB -1.419 40.594 42.059 -0.077 0.000 3.307 3 L HN 0.844 nan 8.230 nan 0.000 0.751 4 I N -2.937 117.626 120.570 -0.011 0.000 3.343 4 I HA 0.828 4.998 4.170 0.000 0.000 0.315 4 I C -1.113 175.017 176.117 0.022 0.000 1.153 4 I CA -0.359 60.943 61.300 0.003 0.000 0.952 4 I CB 2.249 40.251 38.000 0.003 0.000 1.287 4 I HN 0.303 nan 8.210 nan 0.000 0.472 5 D N -0.474 119.942 120.400 0.027 0.000 2.879 5 D HA 0.148 4.788 4.640 0.000 0.000 0.346 5 D C 0.053 176.376 176.300 0.038 0.000 1.390 5 D CA -0.461 53.562 54.000 0.038 0.000 0.838 5 D CB 0.734 41.553 40.800 0.032 0.000 1.416 5 D HN 0.701 nan 8.370 nan 0.000 0.493 6 K N -0.504 119.918 120.400 0.037 0.000 2.160 6 K HA -0.174 4.146 4.320 0.000 0.000 0.206 6 K C 0.790 177.403 176.600 0.022 0.000 1.047 6 K CA 1.422 57.727 56.287 0.030 0.000 0.930 6 K CB -0.501 32.011 32.500 0.020 0.000 0.720 6 K HN 0.255 nan 8.250 nan 0.000 0.450 7 N N 0.646 119.356 118.700 0.017 0.000 2.376 7 N HA -0.034 4.706 4.740 0.000 0.000 0.177 7 N C -0.074 175.440 175.510 0.007 0.000 1.024 7 N CA 0.670 53.726 53.050 0.010 0.000 0.893 7 N CB -0.132 38.359 38.487 0.007 0.000 0.980 7 N HN 0.159 nan 8.380 nan 0.000 0.439 8 T N 2.371 116.931 114.554 0.009 0.000 2.822 8 T HA -0.019 4.331 4.350 0.000 0.000 0.288 8 T C 0.459 175.161 174.700 0.003 0.000 0.991 8 T CA 0.695 62.797 62.100 0.003 0.000 1.176 8 T CB 0.261 69.132 68.868 0.004 0.000 0.951 8 T HN 0.011 nan 8.240 nan 0.000 0.526 9 K N 2.820 123.215 120.400 -0.007 0.000 2.211 9 K HA 0.543 4.863 4.320 0.000 0.000 0.275 9 K C -0.717 175.870 176.600 -0.021 0.000 1.024 9 K CA -0.546 55.734 56.287 -0.011 0.000 0.887 9 K CB 1.247 33.737 32.500 -0.017 0.000 1.084 9 K HN 0.301 nan 8.250 nan 0.000 0.463 10 V N 5.252 125.155 119.914 -0.019 0.000 2.680 10 V HA 0.511 4.631 4.120 0.000 0.000 0.309 10 V C -0.193 175.869 176.094 -0.053 0.000 1.052 10 V CA -0.964 61.320 62.300 -0.027 0.000 0.908 10 V CB 1.476 33.298 31.823 -0.002 0.000 1.001 10 V HN 0.666 nan 8.190 nan 0.000 0.431 11 I N 1.187 121.716 120.570 -0.068 0.000 2.693 11 I HA 0.783 4.953 4.170 0.000 0.000 0.303 11 I C -0.491 175.582 176.117 -0.073 0.000 1.025 11 I CA -0.493 60.742 61.300 -0.109 0.000 1.086 11 I CB 1.928 39.858 38.000 -0.117 0.000 1.268 11 I HN 0.666 nan 8.210 nan 0.000 0.440 12 C N 4.782 124.014 119.300 -0.115 0.000 2.319 12 C HA 0.459 4.919 4.460 0.000 0.000 0.323 12 C C -0.123 174.947 174.990 0.134 0.000 1.277 12 C CA -0.149 58.907 59.018 0.065 0.000 1.517 12 C CB 0.893 28.762 27.740 0.214 0.000 2.206 12 C HN 0.910 nan 8.230 nan 0.000 0.486 13 Q N 3.124 123.011 119.800 0.145 0.000 2.279 13 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 13 Q C 0.932 177.067 176.000 0.226 0.000 0.937 13 Q CA 0.697 56.587 55.803 0.144 0.000 0.933 13 Q CB 1.457 30.239 28.738 0.074 0.000 1.189 13 Q HN 1.274 nan 8.270 nan 0.000 0.417 14 G N 2.382 111.313 108.800 0.219 0.000 2.171 14 G HA2 -0.288 3.673 3.960 0.000 0.000 0.238 14 G HA3 -0.288 3.673 3.960 0.000 0.000 0.238 14 G C 0.052 175.118 174.900 0.276 0.000 1.039 14 G CA 0.025 45.254 45.100 0.215 0.000 0.759 14 G HN 0.706 nan 8.290 nan 0.000 0.501 15 F N 1.742 121.752 119.950 0.101 0.000 2.234 15 F HA 0.016 4.543 4.527 0.000 0.000 0.299 15 F C 2.518 178.290 175.800 -0.046 0.000 1.087 15 F CA 2.429 60.483 58.000 0.090 0.000 1.340 15 F CB -0.150 38.921 39.000 0.120 0.000 1.031 15 F HN 0.377 nan 8.300 nan 0.000 0.500 16 T N -1.856 112.563 114.554 -0.225 0.000 3.188 16 T HA 0.414 4.764 4.350 0.000 0.000 0.250 16 T C 0.953 175.496 174.700 -0.262 0.000 1.077 16 T CA 0.129 61.913 62.100 -0.526 0.000 0.967 16 T CB -0.735 67.883 68.868 -0.418 0.000 1.006 16 T HN 0.244 nan 8.240 nan 0.000 0.552 17 G N 0.492 109.224 108.800 -0.113 0.000 2.522 17 G HA2 0.459 4.419 3.960 0.000 0.000 0.304 17 G HA3 0.459 4.419 3.960 0.000 0.000 0.304 17 G C 0.764 175.644 174.900 -0.034 0.000 1.210 17 G CA -0.454 44.623 45.100 -0.038 0.000 0.960 17 G HN 0.169 nan 8.290 nan 0.000 0.497 18 S N -0.001 115.697 115.700 -0.004 0.000 2.377 18 S HA -0.191 4.279 4.470 0.000 0.000 0.224 18 S C 2.447 177.060 174.600 0.022 0.000 1.042 18 S CA 1.513 59.716 58.200 0.005 0.000 1.086 18 S CB -0.277 62.927 63.200 0.006 0.000 0.995 18 S HN 0.589 nan 8.310 nan 0.000 0.428 19 Q N 0.596 120.415 119.800 0.032 0.000 2.119 19 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 19 Q C 2.456 178.286 176.000 -0.283 0.000 0.972 19 Q CA 1.470 57.293 55.803 0.032 0.000 0.847 19 Q CB -1.208 27.603 28.738 0.123 0.000 0.903 19 Q HN 0.626 nan 8.270 nan 0.000 0.433 20 G N 0.204 108.842 108.800 -0.269 0.000 2.422 20 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 20 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 20 G C 1.455 176.286 174.900 -0.116 0.000 1.146 20 G CA 1.379 46.299 45.100 -0.299 0.000 0.769 20 G HN 0.336 nan 8.290 nan 0.000 0.547 21 T N 0.786 115.296 114.554 -0.075 0.000 2.639 21 T HA -0.087 4.263 4.350 0.000 0.000 0.261 21 T C 1.931 176.608 174.700 -0.038 0.000 1.053 21 T CA 1.094 63.180 62.100 -0.023 0.000 1.158 21 T CB -0.396 68.500 68.868 0.047 0.000 0.863 21 T HN 0.191 nan 8.240 nan 0.000 0.413 22 F N 2.023 121.876 119.950 -0.163 0.000 2.063 22 F HA -0.268 4.259 4.527 0.000 0.000 0.298 22 F C 2.486 178.105 175.800 -0.303 0.000 1.109 22 F CA 1.735 59.590 58.000 -0.241 0.000 1.212 22 F CB -0.469 38.338 39.000 -0.321 0.000 0.973 22 F HN 0.314 nan 8.300 nan 0.000 0.480 23 H N -1.303 117.642 119.070 -0.209 0.000 2.470 23 H HA 0.026 4.582 4.556 0.000 0.000 0.289 23 H C 2.482 177.732 175.328 -0.130 0.000 1.033 23 H CA 1.171 57.077 56.048 -0.236 0.000 1.331 23 H CB -0.317 29.383 29.762 -0.103 0.000 1.414 23 H HN 0.278 nan 8.280 nan 0.000 0.545 24 S N 0.568 116.287 115.700 0.031 0.000 2.402 24 S HA -0.107 4.363 4.470 0.000 0.000 0.229 24 S C 1.956 176.590 174.600 0.057 0.000 1.021 24 S CA 0.863 59.164 58.200 0.168 0.000 0.974 24 S CB 0.072 63.529 63.200 0.428 0.000 0.800 24 S HN 0.544 nan 8.310 nan 0.000 0.484 25 E N 0.846 120.994 120.200 -0.087 0.000 2.077 25 E HA -0.147 4.203 4.350 0.000 0.000 0.193 25 E C 2.318 178.835 176.600 -0.139 0.000 0.989 25 E CA 0.895 57.215 56.400 -0.133 0.000 0.800 25 E CB -0.105 29.459 29.700 -0.227 0.000 0.746 25 E HN 0.393 nan 8.360 nan 0.000 0.452 26 Q N 0.325 119.980 119.800 -0.243 0.000 2.084 26 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 26 Q C 2.203 178.199 176.000 -0.005 0.000 0.978 26 Q CA 1.474 57.176 55.803 -0.167 0.000 0.844 26 Q CB -0.447 28.141 28.738 -0.250 0.000 0.898 26 Q HN 0.274 nan 8.270 nan 0.000 0.426 27 A N 0.744 123.581 122.820 0.029 0.000 1.930 27 A HA -0.093 4.227 4.320 0.000 0.000 0.217 27 A C 2.217 179.868 177.584 0.112 0.000 1.175 27 A CA 0.807 52.897 52.037 0.087 0.000 0.627 27 A CB -0.581 18.482 19.000 0.104 0.000 0.815 27 A HN 0.279 nan 8.150 nan 0.000 0.443 28 I N -0.222 120.392 120.570 0.073 0.000 2.179 28 I HA -0.286 3.884 4.170 0.000 0.000 0.242 28 I C 2.892 179.042 176.117 0.055 0.000 1.088 28 I CA 1.191 62.527 61.300 0.061 0.000 1.357 28 I CB -0.246 37.779 38.000 0.041 0.000 1.051 28 I HN 0.352 nan 8.210 nan 0.000 0.409 29 A N -0.725 122.120 122.820 0.042 0.000 2.121 29 A HA -0.250 4.070 4.320 0.000 0.000 0.218 29 A C 2.091 179.725 177.584 0.083 0.000 1.154 29 A CA 1.140 53.199 52.037 0.038 0.000 0.679 29 A CB -0.775 18.232 19.000 0.013 0.000 0.795 29 A HN 0.567 nan 8.150 nan 0.000 0.458 30 Y N -0.202 120.092 120.300 -0.010 0.000 2.511 30 Y HA 0.307 4.857 4.550 0.000 0.000 0.279 30 Y C 1.545 177.446 175.900 0.002 0.000 1.157 30 Y CA 0.490 58.590 58.100 -0.001 0.000 1.300 30 Y CB 0.033 38.493 38.460 -0.000 0.000 1.052 30 Y HN 0.449 nan 8.280 nan 0.000 0.529 31 G N 0.429 109.270 108.800 0.068 0.000 2.132 31 G HA2 -0.261 3.699 3.960 0.000 0.000 0.234 31 G HA3 -0.261 3.699 3.960 0.000 0.000 0.234 31 G C 0.187 175.130 174.900 0.070 0.000 0.989 31 G CA 0.294 45.406 45.100 0.019 0.000 0.676 31 G HN 0.326 nan 8.290 nan 0.000 0.522 32 T N 0.989 115.621 114.554 0.130 0.000 2.901 32 T HA 0.352 4.702 4.350 0.000 0.000 0.301 32 T C 0.820 175.559 174.700 0.066 0.000 1.012 32 T CA 0.131 62.297 62.100 0.111 0.000 1.135 32 T CB 0.973 69.912 68.868 0.117 0.000 0.936 32 T HN 0.283 nan 8.240 nan 0.000 0.539 33 K N 3.630 124.057 120.400 0.046 0.000 2.083 33 K HA 0.148 4.468 4.320 0.000 0.000 0.246 33 K C -0.065 176.547 176.600 0.020 0.000 1.160 33 K CA -0.134 56.170 56.287 0.029 0.000 1.060 33 K CB 0.006 32.517 32.500 0.019 0.000 1.417 33 K HN 0.316 nan 8.250 nan 0.000 0.329 34 M N 3.045 122.661 119.600 0.026 0.000 2.156 34 M HA 0.015 4.495 4.480 0.000 0.000 0.345 34 M C 1.088 177.382 176.300 -0.010 0.000 1.398 34 M CA 0.017 55.319 55.300 0.004 0.000 1.148 34 M CB 0.834 33.453 32.600 0.032 0.000 1.663 34 M HN 0.277 nan 8.290 nan 0.000 0.464 35 V N 0.963 120.860 119.914 -0.028 0.000 3.647 35 V HA 0.639 4.759 4.120 0.000 0.000 0.279 35 V C 0.673 176.777 176.094 0.017 0.000 1.314 35 V CA 0.649 62.948 62.300 -0.002 0.000 1.125 35 V CB -0.394 31.429 31.823 -0.001 0.000 0.907 35 V HN 0.940 nan 8.190 nan 0.000 0.434 36 G N -1.607 107.141 108.800 -0.087 0.000 2.356 36 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 36 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 36 G C -0.572 174.090 174.900 -0.397 0.000 1.331 36 G CA -0.049 44.990 45.100 -0.102 0.000 0.905 36 G HN 1.050 nan 8.290 nan 0.000 0.587 37 G N -2.024 106.562 108.800 -0.357 0.000 2.725 37 G HA2 0.822 4.782 3.960 0.000 0.000 0.288 37 G HA3 0.822 4.782 3.960 0.000 0.000 0.288 37 G C -1.561 173.446 174.900 0.178 0.000 1.399 37 G CA -0.183 44.723 45.100 -0.324 0.000 0.859 37 G HN 1.474 nan 8.290 nan 0.000 0.479 38 V N -0.150 119.877 119.914 0.188 0.000 2.588 38 V HA 0.763 4.883 4.120 0.000 0.000 0.304 38 V C -0.451 175.745 176.094 0.171 0.000 1.042 38 V CA -0.592 61.828 62.300 0.200 0.000 0.877 38 V CB 1.891 33.782 31.823 0.114 0.000 0.996 38 V HN 0.787 nan 8.190 nan 0.000 0.425 39 T N 5.751 120.388 114.554 0.138 0.000 3.348 39 T HA 0.327 4.677 4.350 0.000 0.000 0.328 39 T C -2.887 171.836 174.700 0.038 0.000 0.913 39 T CA -0.982 61.163 62.100 0.074 0.000 1.043 39 T CB 1.807 70.709 68.868 0.055 0.000 1.021 39 T HN 0.363 nan 8.240 nan 0.000 0.461 40 P HA 0.150 nan 4.420 nan 0.000 0.257 40 P C 1.105 178.397 177.300 -0.013 0.000 1.162 40 P CA 1.551 64.650 63.100 -0.002 0.000 0.762 40 P CB 0.165 31.845 31.700 -0.034 0.000 0.753 41 G N 3.228 112.027 108.800 -0.002 0.000 2.213 41 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 41 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 41 G C 0.736 175.631 174.900 -0.008 0.000 0.991 41 G CA -0.102 44.992 45.100 -0.010 0.000 0.629 41 G HN 0.537 nan 8.290 nan 0.000 0.517 42 K N 0.795 121.194 120.400 -0.001 0.000 2.414 42 K HA 0.369 4.689 4.320 0.000 0.000 0.204 42 K C 1.289 177.886 176.600 -0.005 0.000 1.026 42 K CA 0.146 56.428 56.287 -0.007 0.000 1.108 42 K CB 1.109 33.601 32.500 -0.015 0.000 0.855 42 K HN 0.387 nan 8.250 nan 0.000 0.517 43 G N -0.003 108.801 108.800 0.007 0.000 2.432 43 G HA2 0.316 4.276 3.960 0.000 0.000 0.239 43 G HA3 0.316 4.276 3.960 0.000 0.000 0.239 43 G C 0.909 175.777 174.900 -0.053 0.000 1.291 43 G CA 0.586 45.681 45.100 -0.010 0.000 0.863 43 G HN 0.321 nan 8.290 nan 0.000 0.560 44 G N 0.578 109.300 108.800 -0.129 0.000 2.213 44 G HA2 -0.133 3.827 3.960 0.000 0.000 0.226 44 G HA3 -0.133 3.827 3.960 0.000 0.000 0.226 44 G C 0.698 175.541 174.900 -0.095 0.000 0.992 44 G CA 1.022 46.059 45.100 -0.106 0.000 0.632 44 G HN 1.731 nan 8.290 nan 0.000 0.511 45 T N -0.928 113.575 114.554 -0.084 0.000 2.923 45 T HA 0.750 5.100 4.350 0.000 0.000 0.281 45 T C 0.165 174.842 174.700 -0.039 0.000 0.995 45 T CA 0.550 62.624 62.100 -0.044 0.000 0.985 45 T CB 2.034 70.892 68.868 -0.016 0.000 1.114 45 T HN 1.335 nan 8.240 nan 0.000 0.548 46 T N -1.051 113.511 114.554 0.013 0.000 2.863 46 T HA 0.611 4.961 4.350 0.000 0.000 0.285 46 T C -1.208 173.580 174.700 0.147 0.000 1.009 46 T CA -0.761 61.373 62.100 0.057 0.000 0.989 46 T CB 1.393 70.274 68.868 0.021 0.000 1.004 46 T HN 1.036 nan 8.240 nan 0.000 0.455 47 H N 2.054 121.185 119.070 0.102 0.000 2.771 47 H HA 0.520 5.076 4.556 0.000 0.000 0.361 47 H C 0.379 175.765 175.328 0.097 0.000 1.108 47 H CA -1.166 54.902 56.048 0.032 0.000 1.201 47 H CB 1.002 30.705 29.762 -0.098 0.000 1.681 47 H HN 0.856 nan 8.280 nan 0.000 0.534 48 L N 4.007 124.912 121.223 -0.530 0.000 3.839 48 L HA -0.265 4.075 4.340 0.000 0.000 0.416 48 L C 0.936 177.778 176.870 -0.047 0.000 1.195 48 L CA 0.969 55.622 54.840 -0.311 0.000 0.946 48 L CB -1.579 40.311 42.059 -0.282 0.000 1.891 48 L HN 1.162 nan 8.230 nan 0.000 0.963 49 G N -0.187 108.599 108.800 -0.023 0.000 2.246 49 G HA2 -0.273 3.687 3.960 0.000 0.000 0.273 49 G HA3 -0.273 3.687 3.960 0.000 0.000 0.273 49 G C -0.159 174.778 174.900 0.063 0.000 1.055 49 G CA 0.611 45.722 45.100 0.018 0.000 0.851 49 G HN 0.398 nan 8.290 nan 0.000 0.500 50 L N -0.370 120.926 121.223 0.123 0.000 2.424 50 L HA 0.552 4.892 4.340 0.000 0.000 0.258 50 L C -2.203 174.735 176.870 0.112 0.000 0.995 50 L CA -2.590 52.328 54.840 0.129 0.000 0.821 50 L CB 2.988 45.145 42.059 0.165 0.000 1.383 50 L HN -0.099 nan 8.230 nan 0.000 0.410 51 P HA 0.103 nan 4.420 nan 0.000 0.271 51 P C -0.943 176.196 177.300 -0.268 0.000 1.216 51 P CA -0.113 62.854 63.100 -0.222 0.000 0.771 51 P CB 1.409 32.903 31.700 -0.345 0.000 0.864 52 V N 5.074 124.806 119.914 -0.305 0.000 2.398 52 V HA 0.380 4.500 4.120 0.000 0.000 0.286 52 V C 0.100 176.003 176.094 -0.318 0.000 1.026 52 V CA -0.205 62.049 62.300 -0.076 0.000 0.868 52 V CB 0.448 32.325 31.823 0.090 0.000 0.982 52 V HN 0.370 nan 8.190 nan 0.000 0.443 53 F N 2.360 122.341 119.950 0.051 0.000 2.594 53 F HA 0.552 5.079 4.527 0.000 0.000 0.335 53 F C 1.260 177.073 175.800 0.022 0.000 1.058 53 F CA -1.028 56.988 58.000 0.026 0.000 0.981 53 F CB 1.083 40.087 39.000 0.007 0.000 1.289 53 F HN 0.279 nan 8.300 nan 0.000 0.490 54 N N -0.682 118.148 118.700 0.216 0.000 2.368 54 N HA -0.011 4.729 4.740 0.000 0.000 0.176 54 N C 0.341 175.907 175.510 0.093 0.000 1.021 54 N CA 0.973 54.091 53.050 0.113 0.000 0.888 54 N CB 0.124 38.655 38.487 0.073 0.000 0.995 54 N HN 0.737 nan 8.380 nan 0.000 0.437 55 T N -3.058 111.556 114.554 0.100 0.000 2.916 55 T HA 0.421 4.771 4.350 0.000 0.000 0.292 55 T C 1.303 176.000 174.700 -0.004 0.000 1.055 55 T CA -0.786 61.337 62.100 0.038 0.000 1.009 55 T CB 1.788 70.668 68.868 0.019 0.000 1.118 55 T HN -0.243 nan 8.240 nan 0.000 0.497 56 V N 1.902 121.796 119.914 -0.034 0.000 2.358 56 V HA -0.084 4.036 4.120 0.000 0.000 0.246 56 V C 3.016 179.027 176.094 -0.139 0.000 1.047 56 V CA 1.630 63.878 62.300 -0.087 0.000 1.035 56 V CB -0.895 30.892 31.823 -0.060 0.000 0.658 56 V HN 0.882 nan 8.190 nan 0.000 0.452 57 R N -0.080 120.364 120.500 -0.093 0.000 2.103 57 R HA -0.216 4.124 4.340 0.000 0.000 0.242 57 R C 2.368 178.586 176.300 -0.137 0.000 1.142 57 R CA 2.016 58.059 56.100 -0.096 0.000 0.960 57 R CB -0.276 29.991 30.300 -0.054 0.000 0.858 57 R HN 0.664 nan 8.270 nan 0.000 0.439 58 E N -0.133 119.991 120.200 -0.127 0.000 2.058 58 E HA -0.202 4.148 4.350 0.000 0.000 0.194 58 E C 2.013 178.330 176.600 -0.473 0.000 0.997 58 E CA 1.238 57.559 56.400 -0.131 0.000 0.801 58 E CB -0.145 29.594 29.700 0.065 0.000 0.746 58 E HN 0.374 nan 8.360 nan 0.000 0.450 59 A N 1.146 123.451 122.820 -0.859 0.000 1.877 59 A HA -0.142 4.178 4.320 0.000 0.000 0.216 59 A C 2.565 179.753 177.584 -0.659 0.000 1.186 59 A CA 1.269 52.434 52.037 -1.454 0.000 0.620 59 A CB -0.751 17.620 19.000 -1.047 0.000 0.822 59 A HN 0.114 nan 8.150 nan 0.000 0.443 60 V N -0.037 119.651 119.914 -0.377 0.000 2.287 60 V HA -0.270 3.850 4.120 0.000 0.000 0.248 60 V C 3.048 179.037 176.094 -0.174 0.000 1.053 60 V CA 2.049 64.217 62.300 -0.220 0.000 1.027 60 V CB -1.303 30.430 31.823 -0.149 0.000 0.646 60 V HN 0.617 nan 8.190 nan 0.000 0.447 61 A N -0.190 122.531 122.820 -0.166 0.000 1.933 61 A HA -0.038 4.282 4.320 0.000 0.000 0.218 61 A C 2.331 179.866 177.584 -0.081 0.000 1.175 61 A CA 1.953 53.931 52.037 -0.099 0.000 0.628 61 A CB -0.610 18.348 19.000 -0.071 0.000 0.814 61 A HN 0.582 nan 8.150 nan 0.000 0.444 62 A N -1.010 121.734 122.820 -0.128 0.000 2.067 62 A HA 0.105 4.425 4.320 0.000 0.000 0.217 62 A C 2.121 179.701 177.584 -0.007 0.000 1.156 62 A CA 2.092 54.117 52.037 -0.020 0.000 0.683 62 A CB -0.489 18.582 19.000 0.119 0.000 0.808 62 A HN 0.789 nan 8.150 nan 0.000 0.455 63 T N -6.572 107.930 114.554 -0.087 0.000 2.986 63 T HA 0.412 4.762 4.350 0.000 0.000 0.264 63 T C 1.369 176.039 174.700 -0.051 0.000 0.964 63 T CA 1.115 63.190 62.100 -0.041 0.000 0.895 63 T CB 0.179 69.020 68.868 -0.044 0.000 1.163 63 T HN 1.634 nan 8.240 nan 0.000 0.517 64 G N 1.990 110.746 108.800 -0.073 0.000 2.166 64 G HA2 -0.071 3.889 3.960 0.000 0.000 0.260 64 G HA3 -0.071 3.889 3.960 0.000 0.000 0.260 64 G C 0.462 175.326 174.900 -0.058 0.000 0.986 64 G CA 0.176 45.241 45.100 -0.058 0.000 0.683 64 G HN 1.308 nan 8.290 nan 0.000 0.527 65 A N -0.623 122.152 122.820 -0.075 0.000 2.492 65 A HA 0.624 4.944 4.320 0.000 0.000 0.236 65 A C 1.550 179.096 177.584 -0.064 0.000 1.078 65 A CA 1.664 53.661 52.037 -0.067 0.000 0.773 65 A CB 0.289 19.238 19.000 -0.084 0.000 1.023 65 A HN 1.479 nan 8.150 nan 0.000 0.504 66 T N -1.981 112.542 114.554 -0.051 0.000 2.958 66 T HA 0.552 4.902 4.350 0.000 0.000 0.256 66 T C 0.399 175.070 174.700 -0.047 0.000 0.983 66 T CA 0.579 62.651 62.100 -0.048 0.000 0.924 66 T CB 0.016 68.861 68.868 -0.038 0.000 1.136 66 T HN 1.451 nan 8.240 nan 0.000 0.506 67 A N 1.112 123.905 122.820 -0.045 0.000 2.350 67 A HA 0.836 5.156 4.320 0.000 0.000 0.324 67 A C -0.331 177.224 177.584 -0.047 0.000 1.118 67 A CA -0.692 51.319 52.037 -0.044 0.000 0.783 67 A CB 1.822 20.801 19.000 -0.035 0.000 1.236 67 A HN 0.278 nan 8.150 nan 0.000 0.457 68 S N 0.754 116.424 115.700 -0.049 0.000 2.526 68 S HA 0.647 5.117 4.470 0.000 0.000 0.293 68 S C -1.307 173.262 174.600 -0.052 0.000 1.092 68 S CA -0.473 57.699 58.200 -0.046 0.000 0.980 68 S CB 1.520 64.691 63.200 -0.048 0.000 1.048 68 S HN 1.702 nan 8.310 nan 0.000 0.483 69 V N 6.074 125.964 119.914 -0.040 0.000 2.555 69 V HA 0.648 4.769 4.120 0.000 0.000 0.302 69 V C -0.977 175.041 176.094 -0.128 0.000 1.038 69 V CA -0.831 61.409 62.300 -0.100 0.000 0.887 69 V CB 1.362 33.150 31.823 -0.058 0.000 0.991 69 V HN 0.912 nan 8.190 nan 0.000 0.434 70 I N 6.969 127.393 120.570 -0.243 0.000 2.354 70 I HA 0.383 4.553 4.170 0.000 0.000 0.292 70 I C -1.001 174.915 176.117 -0.335 0.000 0.989 70 I CA -0.324 60.871 61.300 -0.175 0.000 1.188 70 I CB 1.509 39.453 38.000 -0.093 0.000 1.342 70 I HN 0.654 nan 8.210 nan 0.000 0.457 71 Y N 5.038 125.390 120.300 0.086 0.000 2.698 71 Y HA 0.324 4.874 4.550 0.000 0.000 0.261 71 Y C 0.016 175.977 175.900 0.101 0.000 1.104 71 Y CA -0.369 57.789 58.100 0.096 0.000 1.145 71 Y CB 0.761 39.301 38.460 0.133 0.000 1.191 71 Y HN 0.213 nan 8.280 nan 0.000 0.564 72 V N 2.522 122.544 119.914 0.181 0.000 2.509 72 V HA 0.296 4.416 4.120 0.000 0.000 0.284 72 V C -2.055 174.149 176.094 0.184 0.000 1.047 72 V CA -2.307 60.108 62.300 0.190 0.000 0.952 72 V CB 1.373 33.298 31.823 0.171 0.000 0.988 72 V HN 0.094 nan 8.190 nan 0.000 0.469 73 P HA 0.063 nan 4.420 nan 0.000 0.266 73 P C 0.683 178.010 177.300 0.044 0.000 1.195 73 P CA 0.293 63.481 63.100 0.148 0.000 0.768 73 P CB 0.644 32.461 31.700 0.196 0.000 0.838 74 A N 6.126 128.926 122.820 -0.033 0.000 1.929 74 A HA -0.201 4.119 4.320 0.000 0.000 0.221 74 A C -0.392 177.074 177.584 -0.197 0.000 1.211 74 A CA 2.175 54.160 52.037 -0.088 0.000 0.657 74 A CB -2.656 16.293 19.000 -0.085 0.000 0.827 74 A HN 0.535 nan 8.150 nan 0.000 0.462 75 P HA -0.106 nan 4.420 nan 0.000 0.227 75 P C 0.196 177.020 177.300 -0.794 0.000 1.145 75 P CA 1.027 63.716 63.100 -0.685 0.000 0.769 75 P CB -0.129 30.958 31.700 -1.022 0.000 0.769 76 F N -4.843 115.110 119.950 0.005 0.000 2.856 76 F HA 0.205 4.732 4.527 0.000 0.000 0.338 76 F C 1.797 177.597 175.800 0.001 0.000 1.100 76 F CA -0.456 57.547 58.000 0.005 0.000 1.150 76 F CB -1.145 37.864 39.000 0.013 0.000 1.101 76 F HN -0.128 nan 8.300 nan 0.000 0.548 77 C N 0.636 119.999 119.300 0.105 0.000 2.432 77 C HA -0.168 4.292 4.460 0.000 0.000 0.277 77 C C 2.932 177.946 174.990 0.040 0.000 1.249 77 C CA 1.300 60.355 59.018 0.062 0.000 1.725 77 C CB -0.581 27.166 27.740 0.013 0.000 2.028 77 C HN 0.514 nan 8.230 nan 0.000 0.477 78 K N 0.640 121.054 120.400 0.023 0.000 2.127 78 K HA -0.265 4.056 4.320 0.000 0.000 0.208 78 K C 1.507 178.123 176.600 0.027 0.000 1.047 78 K CA 2.331 58.625 56.287 0.012 0.000 0.927 78 K CB -0.341 32.161 32.500 0.003 0.000 0.716 78 K HN 0.478 nan 8.250 nan 0.000 0.450 79 D N -0.627 119.809 120.400 0.059 0.000 2.183 79 D HA -0.032 4.608 4.640 0.000 0.000 0.203 79 D C 1.563 177.891 176.300 0.046 0.000 0.969 79 D CA 0.986 55.023 54.000 0.061 0.000 0.842 79 D CB 0.200 41.060 40.800 0.101 0.000 0.957 79 D HN 0.104 nan 8.370 nan 0.000 0.484 80 S N -0.695 115.038 115.700 0.055 0.000 2.362 80 S HA 0.031 4.501 4.470 0.000 0.000 0.221 80 S C 2.063 176.669 174.600 0.010 0.000 1.032 80 S CA 0.350 58.572 58.200 0.036 0.000 0.973 80 S CB -0.065 63.166 63.200 0.051 0.000 0.849 80 S HN 0.304 nan 8.310 nan 0.000 0.465 81 I N 1.653 122.225 120.570 0.003 0.000 2.179 81 I HA -0.166 4.004 4.170 0.000 0.000 0.242 81 I C 2.004 178.111 176.117 -0.016 0.000 1.088 81 I CA 1.152 62.443 61.300 -0.015 0.000 1.357 81 I CB -0.435 37.551 38.000 -0.022 0.000 1.051 81 I HN 0.219 nan 8.210 nan 0.000 0.409 82 L N 0.462 121.680 121.223 -0.008 0.000 2.141 82 L HA -0.199 4.141 4.340 0.000 0.000 0.209 82 L C 2.617 179.480 176.870 -0.011 0.000 1.094 82 L CA 1.339 56.173 54.840 -0.010 0.000 0.763 82 L CB -0.551 41.505 42.059 -0.004 0.000 0.908 82 L HN 0.364 nan 8.230 nan 0.000 0.437 83 E N 0.715 120.911 120.200 -0.006 0.000 2.047 83 E HA -0.213 4.137 4.350 0.000 0.000 0.191 83 E C 2.250 178.837 176.600 -0.021 0.000 0.987 83 E CA 1.159 57.553 56.400 -0.010 0.000 0.799 83 E CB -0.007 29.691 29.700 -0.004 0.000 0.752 83 E HN 0.388 nan 8.360 nan 0.000 0.449 84 A N 1.281 124.087 122.820 -0.023 0.000 1.902 84 A HA -0.151 4.169 4.320 0.000 0.000 0.217 84 A C 2.213 179.775 177.584 -0.037 0.000 1.181 84 A CA 1.379 53.395 52.037 -0.034 0.000 0.623 84 A CB -0.667 18.312 19.000 -0.035 0.000 0.818 84 A HN 0.385 nan 8.150 nan 0.000 0.443 85 I N -0.189 120.362 120.570 -0.032 0.000 2.179 85 I HA -0.255 3.915 4.170 0.000 0.000 0.242 85 I C 2.286 178.384 176.117 -0.032 0.000 1.088 85 I CA 2.040 63.320 61.300 -0.033 0.000 1.357 85 I CB -0.415 37.567 38.000 -0.030 0.000 1.051 85 I HN 0.449 nan 8.210 nan 0.000 0.409 86 D N 1.099 121.483 120.400 -0.028 0.000 2.269 86 D HA -0.107 4.533 4.640 0.000 0.000 0.208 86 D C 1.885 178.166 176.300 -0.031 0.000 0.963 86 D CA 1.072 55.056 54.000 -0.026 0.000 0.864 86 D CB 0.141 40.929 40.800 -0.020 0.000 0.936 86 D HN 0.275 nan 8.370 nan 0.000 0.505 87 A N -1.050 121.747 122.820 -0.038 0.000 2.238 87 A HA 0.497 4.817 4.320 0.000 0.000 0.208 87 A C 1.905 179.458 177.584 -0.052 0.000 1.177 87 A CA 0.878 52.886 52.037 -0.048 0.000 0.804 87 A CB -0.456 18.509 19.000 -0.060 0.000 0.823 87 A HN 0.490 nan 8.150 nan 0.000 0.482 88 G N -0.994 107.778 108.800 -0.045 0.000 2.232 88 G HA2 -0.182 3.778 3.960 0.000 0.000 0.226 88 G HA3 -0.182 3.778 3.960 0.000 0.000 0.226 88 G C 0.164 175.035 174.900 -0.048 0.000 0.996 88 G CA -0.058 45.015 45.100 -0.045 0.000 0.626 88 G HN 0.296 nan 8.290 nan 0.000 0.509 89 I N 1.036 121.574 120.570 -0.052 0.000 2.845 89 I HA 0.061 4.231 4.170 0.000 0.000 0.296 89 I C 1.315 177.404 176.117 -0.047 0.000 1.216 89 I CA 0.850 62.118 61.300 -0.053 0.000 1.438 89 I CB 0.906 38.873 38.000 -0.055 0.000 1.342 89 I HN 0.032 nan 8.210 nan 0.000 0.577 90 K N 4.537 124.909 120.400 -0.046 0.000 2.360 90 K HA 0.234 4.554 4.320 0.000 0.000 0.196 90 K C -0.278 176.293 176.600 -0.048 0.000 1.049 90 K CA 0.029 56.289 56.287 -0.045 0.000 1.049 90 K CB 0.346 32.822 32.500 -0.041 0.000 0.881 90 K HN 0.402 nan 8.250 nan 0.000 0.542 91 L N 1.177 122.370 121.223 -0.050 0.000 2.441 91 L HA 0.498 4.838 4.340 0.000 0.000 0.270 91 L C -1.388 175.448 176.870 -0.057 0.000 0.973 91 L CA -0.503 54.304 54.840 -0.054 0.000 0.842 91 L CB 1.262 43.291 42.059 -0.051 0.000 1.239 91 L HN -0.078 nan 8.230 nan 0.000 0.406 92 I N 6.014 126.546 120.570 -0.063 0.000 2.433 92 I HA 0.466 4.636 4.170 0.000 0.000 0.292 92 I C -0.778 175.290 176.117 -0.081 0.000 1.001 92 I CA -0.671 60.588 61.300 -0.068 0.000 1.119 92 I CB 1.923 39.884 38.000 -0.064 0.000 1.289 92 I HN 0.379 nan 8.210 nan 0.000 0.438 93 I N 5.153 125.666 120.570 -0.094 0.000 2.390 93 I HA 0.224 4.394 4.170 0.000 0.000 0.283 93 I C -0.124 175.898 176.117 -0.158 0.000 1.016 93 I CA -0.350 60.882 61.300 -0.114 0.000 1.151 93 I CB 1.112 39.048 38.000 -0.108 0.000 1.293 93 I HN 0.479 nan 8.210 nan 0.000 0.458 94 T N 6.482 120.950 114.554 -0.143 0.000 2.762 94 T HA 0.338 4.688 4.350 0.000 0.000 0.303 94 T C 1.672 176.267 174.700 -0.174 0.000 0.977 94 T CA -0.353 61.652 62.100 -0.159 0.000 0.961 94 T CB 1.457 70.259 68.868 -0.110 0.000 0.944 94 T HN 0.234 nan 8.240 nan 0.000 0.481 95 I N 1.789 122.203 120.570 -0.261 0.000 2.617 95 I HA -0.031 4.139 4.170 0.000 0.000 0.256 95 I C 1.635 177.691 176.117 -0.101 0.000 1.167 95 I CA 0.584 61.761 61.300 -0.206 0.000 1.469 95 I CB -1.262 36.535 38.000 -0.339 0.000 1.098 95 I HN 0.499 nan 8.210 nan 0.000 0.436 96 T N 2.909 117.409 114.554 -0.090 0.000 2.923 96 T HA -0.096 4.254 4.350 0.000 0.000 0.309 96 T C 0.545 175.221 174.700 -0.040 0.000 1.059 96 T CA 0.582 62.664 62.100 -0.030 0.000 1.133 96 T CB 0.717 69.573 68.868 -0.019 0.000 1.053 96 T HN 0.148 nan 8.240 nan 0.000 0.530 97 E N 0.712 120.900 120.200 -0.021 0.000 2.222 97 E HA 0.491 4.841 4.350 0.000 0.000 0.267 97 E C 0.538 177.117 176.600 -0.035 0.000 0.884 97 E CA -0.072 56.306 56.400 -0.038 0.000 0.764 97 E CB 1.397 31.088 29.700 -0.016 0.000 1.169 97 E HN 0.862 nan 8.360 nan 0.000 0.413 98 G N 4.124 112.893 108.800 -0.052 0.000 2.154 98 G HA2 -0.189 3.771 3.960 0.000 0.000 0.186 98 G HA3 -0.189 3.771 3.960 0.000 0.000 0.186 98 G C 0.262 175.127 174.900 -0.059 0.000 1.000 98 G CA -0.042 45.028 45.100 -0.049 0.000 0.664 98 G HN 0.476 nan 8.290 nan 0.000 0.513 99 I N 2.069 122.601 120.570 -0.063 0.000 2.556 99 I HA 0.215 4.385 4.170 0.000 0.000 0.284 99 I C -1.458 174.623 176.117 -0.060 0.000 1.114 99 I CA -1.716 59.546 61.300 -0.063 0.000 1.418 99 I CB 0.751 38.715 38.000 -0.060 0.000 1.394 99 I HN -0.097 nan 8.210 nan 0.000 0.552 100 P HA -0.003 nan 4.420 nan 0.000 0.264 100 P C 0.672 177.944 177.300 -0.047 0.000 1.183 100 P CA 0.176 63.245 63.100 -0.050 0.000 0.763 100 P CB 0.500 32.170 31.700 -0.050 0.000 0.807 101 T N 2.137 116.665 114.554 -0.043 0.000 2.759 101 T HA -0.128 4.222 4.350 0.000 0.000 0.269 101 T C 1.665 176.343 174.700 -0.037 0.000 1.042 101 T CA 1.202 63.278 62.100 -0.041 0.000 1.140 101 T CB -0.479 68.367 68.868 -0.036 0.000 0.864 101 T HN 0.328 nan 8.240 nan 0.000 0.455 102 L N 0.603 121.806 121.223 -0.033 0.000 2.201 102 L HA -0.088 4.252 4.340 0.000 0.000 0.212 102 L C 2.319 179.172 176.870 -0.029 0.000 1.105 102 L CA 1.004 55.827 54.840 -0.028 0.000 0.775 102 L CB -0.506 41.538 42.059 -0.025 0.000 0.913 102 L HN 0.162 nan 8.230 nan 0.000 0.440 103 D N -0.346 120.035 120.400 -0.033 0.000 2.084 103 D HA -0.170 4.470 4.640 0.000 0.000 0.196 103 D C 2.211 178.491 176.300 -0.034 0.000 0.985 103 D CA 1.126 55.107 54.000 -0.032 0.000 0.826 103 D CB -0.025 40.753 40.800 -0.036 0.000 0.978 103 D HN 0.067 nan 8.370 nan 0.000 0.456 104 M N 0.214 119.790 119.600 -0.041 0.000 2.374 104 M HA -0.016 4.464 4.480 0.000 0.000 0.264 104 M C 2.107 178.381 176.300 -0.042 0.000 1.067 104 M CA 0.552 55.825 55.300 -0.045 0.000 1.103 104 M CB -0.622 31.945 32.600 -0.055 0.000 1.402 104 M HN 0.120 nan 8.290 nan 0.000 0.444 105 L N -0.431 120.770 121.223 -0.037 0.000 2.027 105 L HA -0.206 4.134 4.340 0.000 0.000 0.206 105 L C 2.098 178.949 176.870 -0.031 0.000 1.074 105 L CA 1.381 56.201 54.840 -0.033 0.000 0.745 105 L CB -0.323 41.719 42.059 -0.029 0.000 0.898 105 L HN 0.223 nan 8.230 nan 0.000 0.433 106 T N -1.016 113.521 114.554 -0.028 0.000 2.737 106 T HA -0.147 4.203 4.350 0.000 0.000 0.265 106 T C 1.890 176.574 174.700 -0.027 0.000 1.038 106 T CA 1.394 63.479 62.100 -0.024 0.000 1.144 106 T CB -0.203 68.653 68.868 -0.020 0.000 0.866 106 T HN 0.143 nan 8.240 nan 0.000 0.434 107 V N 1.789 121.685 119.914 -0.030 0.000 2.407 107 V HA -0.168 3.952 4.120 0.000 0.000 0.248 107 V C 2.536 178.608 176.094 -0.037 0.000 1.055 107 V CA 1.637 63.917 62.300 -0.032 0.000 1.049 107 V CB -0.500 31.302 31.823 -0.035 0.000 0.662 107 V HN 0.333 nan 8.190 nan 0.000 0.455 108 K N 0.424 120.799 120.400 -0.041 0.000 2.057 108 K HA -0.135 4.185 4.320 0.000 0.000 0.207 108 K C 1.841 178.417 176.600 -0.040 0.000 1.049 108 K CA 1.803 58.062 56.287 -0.046 0.000 0.931 108 K CB -0.787 31.684 32.500 -0.048 0.000 0.714 108 K HN 0.277 nan 8.250 nan 0.000 0.440 109 V N 0.895 120.789 119.914 -0.034 0.000 2.358 109 V HA -0.209 3.911 4.120 0.000 0.000 0.246 109 V C 2.348 178.424 176.094 -0.030 0.000 1.047 109 V CA 2.005 64.287 62.300 -0.030 0.000 1.035 109 V CB -0.509 31.299 31.823 -0.025 0.000 0.658 109 V HN 0.353 nan 8.190 nan 0.000 0.452 110 K N 0.523 120.905 120.400 -0.029 0.000 1.991 110 K HA -0.153 4.167 4.320 0.000 0.000 0.212 110 K C 1.953 178.534 176.600 -0.032 0.000 1.049 110 K CA 1.788 58.058 56.287 -0.028 0.000 0.932 110 K CB -0.858 31.626 32.500 -0.026 0.000 0.717 110 K HN 0.340 nan 8.250 nan 0.000 0.441 111 L N 0.813 122.014 121.223 -0.037 0.000 2.010 111 L HA -0.337 4.003 4.340 0.000 0.000 0.219 111 L C 2.159 179.004 176.870 -0.042 0.000 1.077 111 L CA 1.900 56.715 54.840 -0.042 0.000 0.773 111 L CB -0.723 41.306 42.059 -0.049 0.000 0.892 111 L HN 0.362 nan 8.230 nan 0.000 0.436 112 D N -0.418 119.957 120.400 -0.042 0.000 2.088 112 D HA -0.227 4.413 4.640 0.000 0.000 0.191 112 D C 2.092 178.371 176.300 -0.035 0.000 0.992 112 D CA 1.367 55.343 54.000 -0.041 0.000 0.831 112 D CB -0.210 40.566 40.800 -0.040 0.000 0.973 112 D HN 0.220 nan 8.370 nan 0.000 0.447 113 E N 0.358 120.539 120.200 -0.031 0.000 2.114 113 E HA -0.141 4.209 4.350 0.000 0.000 0.199 113 E C 1.591 178.175 176.600 -0.026 0.000 1.008 113 E CA 1.426 57.810 56.400 -0.026 0.000 0.810 113 E CB -0.269 29.417 29.700 -0.023 0.000 0.739 113 E HN 0.242 nan 8.360 nan 0.000 0.456 114 A N -0.919 121.883 122.820 -0.029 0.000 2.278 114 A HA 0.365 4.686 4.320 0.000 0.000 0.212 114 A C 1.459 179.025 177.584 -0.031 0.000 1.213 114 A CA 0.693 52.713 52.037 -0.029 0.000 0.840 114 A CB -0.578 18.405 19.000 -0.029 0.000 0.866 114 A HN 0.324 nan 8.150 nan 0.000 0.489 115 G N -0.725 108.054 108.800 -0.034 0.000 2.305 115 G HA2 -0.164 3.796 3.960 0.000 0.000 0.287 115 G HA3 -0.164 3.796 3.960 0.000 0.000 0.287 115 G C -0.039 174.837 174.900 -0.040 0.000 1.036 115 G CA 0.443 45.521 45.100 -0.036 0.000 0.887 115 G HN 0.823 nan 8.290 nan 0.000 0.505 116 V N -0.032 119.856 119.914 -0.043 0.000 2.459 116 V HA 0.629 4.749 4.120 0.000 0.000 0.295 116 V C 0.609 176.670 176.094 -0.054 0.000 1.029 116 V CA -0.868 61.404 62.300 -0.047 0.000 0.874 116 V CB 1.761 33.557 31.823 -0.044 0.000 0.985 116 V HN 0.610 nan 8.190 nan 0.000 0.438 117 R N 4.756 125.221 120.500 -0.059 0.000 2.368 117 R HA 0.726 5.066 4.340 0.000 0.000 0.302 117 R C -0.718 175.539 176.300 -0.071 0.000 1.002 117 R CA -0.297 55.762 56.100 -0.069 0.000 0.929 117 R CB 1.101 31.358 30.300 -0.073 0.000 1.073 117 R HN 0.779 nan 8.270 nan 0.000 0.464 118 M N 5.913 125.466 119.600 -0.079 0.000 2.263 118 M HA 0.405 4.885 4.480 0.000 0.000 0.295 118 M C -1.545 174.699 176.300 -0.094 0.000 1.028 118 M CA -0.942 54.309 55.300 -0.082 0.000 0.921 118 M CB 1.470 34.024 32.600 -0.077 0.000 1.601 118 M HN 0.545 nan 8.290 nan 0.000 0.440 119 I N 4.369 124.882 120.570 -0.095 0.000 2.336 119 I HA 0.775 4.945 4.170 0.000 0.000 0.292 119 I C 0.758 176.813 176.117 -0.104 0.000 0.991 119 I CA 0.227 61.466 61.300 -0.101 0.000 1.227 119 I CB 0.234 38.179 38.000 -0.091 0.000 1.366 119 I HN 0.953 nan 8.210 nan 0.000 0.466 120 G N 8.674 117.407 108.800 -0.111 0.000 2.409 120 G HA2 -0.049 3.911 3.960 0.000 0.000 0.421 120 G HA3 -0.049 3.911 3.960 0.000 0.000 0.421 120 G C -3.169 171.665 174.900 -0.111 0.000 1.259 120 G CA -0.855 44.178 45.100 -0.112 0.000 1.011 120 G HN 0.434 nan 8.290 nan 0.000 0.497 121 P HA 0.267 nan 4.420 nan 0.000 0.297 121 P C 0.290 177.518 177.300 -0.121 0.000 1.303 121 P CA 0.321 63.356 63.100 -0.107 0.000 0.753 121 P CB 0.420 32.064 31.700 -0.093 0.000 1.281 122 N N -1.888 116.746 118.700 -0.110 0.000 2.756 122 N HA -0.113 4.627 4.740 0.000 0.000 0.248 122 N C -0.770 174.678 175.510 -0.103 0.000 1.062 122 N CA 0.844 53.822 53.050 -0.119 0.000 0.696 122 N CB -1.656 36.715 38.487 -0.195 0.000 0.946 122 N HN 0.356 nan 8.380 nan 0.000 0.548 123 V N -2.889 116.979 119.914 -0.077 0.000 3.040 123 V HA 0.747 4.867 4.120 0.000 0.000 0.312 123 V C -1.582 174.499 176.094 -0.021 0.000 1.115 123 V CA -1.252 61.018 62.300 -0.051 0.000 0.998 123 V CB 2.166 33.949 31.823 -0.067 0.000 1.042 123 V HN -0.113 nan 8.190 nan 0.000 0.433 124 P HA 0.249 nan 4.420 nan 0.000 0.222 124 P C 0.739 178.063 177.300 0.040 0.000 1.153 124 P CA 1.861 65.004 63.100 0.072 0.000 0.798 124 P CB 0.444 32.241 31.700 0.162 0.000 0.796 125 G N -1.431 107.376 108.800 0.013 0.000 2.280 125 G HA2 0.080 4.040 3.960 0.000 0.000 0.277 125 G HA3 0.080 4.040 3.960 0.000 0.000 0.277 125 G C -1.784 173.117 174.900 0.000 0.000 1.288 125 G CA -0.460 44.632 45.100 -0.014 0.000 1.075 125 G HN 0.068 nan 8.290 nan 0.000 0.480 126 V N 0.523 120.427 119.914 -0.017 0.000 2.876 126 V HA 0.842 4.962 4.120 0.000 0.000 0.312 126 V C -0.334 175.736 176.094 -0.040 0.000 1.085 126 V CA -0.525 61.769 62.300 -0.009 0.000 0.945 126 V CB 1.840 33.651 31.823 -0.020 0.000 1.017 126 V HN 1.058 nan 8.190 nan 0.000 0.428 127 I N 2.219 122.764 120.570 -0.041 0.000 2.644 127 I HA 0.498 4.668 4.170 0.000 0.000 0.291 127 I C -0.737 175.358 176.117 -0.037 0.000 1.180 127 I CA 0.062 61.289 61.300 -0.122 0.000 1.040 127 I CB 2.450 40.230 38.000 -0.366 0.000 1.255 127 I HN 0.638 nan 8.210 nan 0.000 0.422 128 T N 8.198 122.758 114.554 0.009 0.000 2.947 128 T HA 0.369 4.719 4.350 0.000 0.000 0.337 128 T C -2.572 172.197 174.700 0.116 0.000 1.139 128 T CA -1.100 61.047 62.100 0.078 0.000 0.992 128 T CB 0.748 69.666 68.868 0.083 0.000 1.043 128 T HN 0.337 nan 8.240 nan 0.000 0.498 129 P HA 0.029 nan 4.420 nan 0.000 0.257 129 P C 1.193 178.604 177.300 0.184 0.000 1.153 129 P CA 1.384 64.601 63.100 0.195 0.000 0.762 129 P CB 0.097 31.919 31.700 0.203 0.000 0.743 130 G N 3.039 111.962 108.800 0.206 0.000 2.320 130 G HA2 -0.308 3.652 3.960 0.000 0.000 0.242 130 G HA3 -0.308 3.652 3.960 0.000 0.000 0.242 130 G C 0.947 175.849 174.900 0.004 0.000 1.033 130 G CA 0.452 45.567 45.100 0.025 0.000 0.620 130 G HN 0.536 nan 8.290 nan 0.000 0.517 131 E N -1.180 119.083 120.200 0.104 0.000 2.110 131 E HA 0.365 4.715 4.350 0.000 0.000 0.194 131 E C 0.708 177.393 176.600 0.142 0.000 0.944 131 E CA 0.674 57.124 56.400 0.084 0.000 0.899 131 E CB 0.564 30.307 29.700 0.072 0.000 0.907 131 E HN 0.411 nan 8.360 nan 0.000 0.473 132 C N 1.134 120.541 119.300 0.179 0.000 2.626 132 C HA 0.510 4.970 4.460 0.000 0.000 0.310 132 C C -1.478 173.576 174.990 0.107 0.000 1.191 132 C CA -0.625 58.490 59.018 0.162 0.000 1.517 132 C CB 0.956 28.743 27.740 0.078 0.000 2.102 132 C HN 0.281 nan 8.230 nan 0.000 0.479 133 K N 5.868 126.298 120.400 0.050 0.000 2.613 133 K HA 0.605 4.925 4.320 0.000 0.000 0.248 133 K C -1.699 174.864 176.600 -0.062 0.000 0.959 133 K CA -0.359 55.831 56.287 -0.162 0.000 0.855 133 K CB 0.765 32.908 32.500 -0.595 0.000 1.143 133 K HN 0.785 nan 8.250 nan 0.000 0.437 134 I N 4.534 125.077 120.570 -0.045 0.000 2.437 134 I HA 0.490 4.660 4.170 0.000 0.000 0.279 134 I C 0.266 176.383 176.117 0.000 0.000 1.028 134 I CA -0.383 60.919 61.300 0.003 0.000 1.142 134 I CB 1.413 39.410 38.000 -0.004 0.000 1.266 134 I HN 1.005 nan 8.210 nan 0.000 0.461 135 G N 5.777 114.609 108.800 0.054 0.000 2.334 135 G HA2 0.057 4.017 3.960 0.000 0.000 0.249 135 G HA3 0.057 4.017 3.960 0.000 0.000 0.249 135 G C -0.371 174.563 174.900 0.058 0.000 1.327 135 G CA -0.353 44.777 45.100 0.050 0.000 0.979 135 G HN 0.604 nan 8.290 nan 0.000 0.471 136 I N -0.940 119.636 120.570 0.010 0.000 3.833 136 I HA 0.401 4.571 4.170 0.000 0.000 0.328 136 I C 0.346 176.549 176.117 0.143 0.000 1.554 136 I CA -0.436 60.875 61.300 0.019 0.000 1.116 136 I CB 0.701 38.593 38.000 -0.179 0.000 1.182 136 I HN 0.444 nan 8.210 nan 0.000 0.459 137 Q N 1.608 121.459 119.800 0.086 0.000 2.299 137 Q HA 0.480 4.820 4.340 0.000 0.000 0.246 137 Q C -2.646 173.306 176.000 -0.081 0.000 0.935 137 Q CA -2.234 53.581 55.803 0.020 0.000 0.887 137 Q CB 0.204 29.005 28.738 0.105 0.000 1.223 137 Q HN 0.097 nan 8.270 nan 0.000 0.439 138 P HA 0.024 nan 4.420 nan 0.000 0.264 138 P C 0.757 178.062 177.300 0.008 0.000 1.229 138 P CA 0.364 63.420 63.100 -0.074 0.000 0.780 138 P CB 0.289 31.838 31.700 -0.251 0.000 0.808 139 G N 3.030 111.869 108.800 0.064 0.000 2.471 139 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 139 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 139 G C 1.147 176.206 174.900 0.265 0.000 1.125 139 G CA 0.264 45.403 45.100 0.065 0.000 0.775 139 G HN 0.656 nan 8.290 nan 0.000 0.548 140 H N 0.429 119.586 119.070 0.145 0.000 2.555 140 H HA 0.107 4.663 4.556 0.000 0.000 0.269 140 H C 1.940 177.325 175.328 0.094 0.000 0.988 140 H CA 0.724 56.846 56.048 0.123 0.000 1.178 140 H CB -0.293 29.515 29.762 0.077 0.000 1.373 140 H HN 0.562 nan 8.280 nan 0.000 0.588 141 I N -2.055 118.291 120.570 -0.375 0.000 3.956 141 I HA 0.286 4.457 4.170 0.000 0.000 0.333 141 I C -0.334 175.644 176.117 -0.233 0.000 1.302 141 I CA -0.584 60.512 61.300 -0.342 0.000 1.122 141 I CB -0.055 37.658 38.000 -0.478 0.000 1.013 141 I HN -0.096 nan 8.210 nan 0.000 0.405 142 H N 2.156 121.197 119.070 -0.047 0.000 2.523 142 H HA 0.690 5.246 4.556 0.000 0.000 0.345 142 H C -0.563 174.803 175.328 0.064 0.000 1.261 142 H CA -0.520 55.543 56.048 0.025 0.000 1.343 142 H CB 1.135 30.928 29.762 0.051 0.000 1.650 142 H HN 0.081 nan 8.280 nan 0.000 0.591 143 K N 0.834 121.364 120.400 0.217 0.000 2.579 143 K HA 0.244 4.564 4.320 0.000 0.000 0.257 143 K C -3.267 173.420 176.600 0.146 0.000 0.950 143 K CA -1.679 54.698 56.287 0.149 0.000 0.862 143 K CB 1.420 33.978 32.500 0.097 0.000 1.317 143 K HN 0.265 nan 8.250 nan 0.000 0.436 144 P HA 0.072 nan 4.420 nan 0.000 0.263 144 P C -0.400 176.962 177.300 0.103 0.000 1.175 144 P CA 0.385 63.551 63.100 0.111 0.000 0.761 144 P CB 0.890 32.641 31.700 0.084 0.000 0.794 145 G N 2.217 111.079 108.800 0.103 0.000 2.578 145 G HA2 0.353 4.313 3.960 0.000 0.000 0.302 145 G HA3 0.353 4.313 3.960 0.000 0.000 0.302 145 G C -0.460 174.489 174.900 0.083 0.000 1.243 145 G CA -0.649 44.512 45.100 0.101 0.000 0.843 145 G HN 0.418 nan 8.290 nan 0.000 0.486 146 K N -1.022 119.424 120.400 0.077 0.000 2.374 146 K HA 0.491 4.812 4.320 0.000 0.000 0.202 146 K C -0.110 176.468 176.600 -0.038 0.000 1.040 146 K CA 0.002 56.309 56.287 0.033 0.000 1.085 146 K CB 1.108 33.635 32.500 0.044 0.000 0.873 146 K HN 0.174 nan 8.250 nan 0.000 0.539 147 V N 1.869 121.753 119.914 -0.049 0.000 2.427 147 V HA 0.475 4.595 4.120 0.000 0.000 0.286 147 V C 0.357 176.317 176.094 -0.223 0.000 1.034 147 V CA -0.829 61.379 62.300 -0.153 0.000 0.893 147 V CB 1.436 33.174 31.823 -0.141 0.000 0.982 147 V HN 0.340 nan 8.190 nan 0.000 0.452 148 G N 4.440 112.940 108.800 -0.499 0.000 2.356 148 G HA2 0.732 4.692 3.960 0.000 0.000 0.322 148 G HA3 0.732 4.692 3.960 0.000 0.000 0.322 148 G C -0.876 173.640 174.900 -0.640 0.000 1.125 148 G CA -0.504 43.998 45.100 -0.997 0.000 0.885 148 G HN 0.614 nan 8.290 nan 0.000 0.467 149 I N 1.402 121.871 120.570 -0.169 0.000 2.465 149 I HA 0.404 4.574 4.170 0.000 0.000 0.291 149 I C -0.650 175.654 176.117 0.312 0.000 1.014 149 I CA -1.031 60.316 61.300 0.078 0.000 1.093 149 I CB 2.404 40.466 38.000 0.104 0.000 1.267 149 I HN 0.096 nan 8.210 nan 0.000 0.431 150 V N 3.872 123.971 119.914 0.308 0.000 2.588 150 V HA 0.614 4.734 4.120 0.000 0.000 0.304 150 V C -0.381 175.907 176.094 0.325 0.000 1.042 150 V CA -0.505 62.001 62.300 0.344 0.000 0.877 150 V CB 1.730 33.835 31.823 0.469 0.000 0.996 150 V HN 0.777 nan 8.190 nan 0.000 0.425 151 S N 3.015 118.836 115.700 0.201 0.000 2.572 151 S HA 0.480 4.950 4.470 0.000 0.000 0.274 151 S C 0.397 175.026 174.600 0.050 0.000 1.150 151 S CA -0.704 57.607 58.200 0.184 0.000 0.944 151 S CB 2.018 65.297 63.200 0.132 0.000 1.071 151 S HN 0.730 nan 8.310 nan 0.000 0.479 152 R N 1.442 121.998 120.500 0.094 0.000 2.276 152 R HA 0.132 4.472 4.340 0.000 0.000 0.203 152 R C 0.503 176.846 176.300 0.072 0.000 1.017 152 R CA 0.322 56.430 56.100 0.014 0.000 1.010 152 R CB 0.177 30.538 30.300 0.101 0.000 0.900 152 R HN 0.480 nan 8.270 nan 0.000 0.469 153 S N -1.777 113.963 115.700 0.067 0.000 2.568 153 S HA 0.494 4.964 4.470 0.000 0.000 0.302 153 S C 0.776 175.363 174.600 -0.023 0.000 1.082 153 S CA -0.700 57.525 58.200 0.041 0.000 1.009 153 S CB 1.882 65.087 63.200 0.008 0.000 1.069 153 S HN 0.201 nan 8.310 nan 0.000 0.500 154 G N 1.411 110.168 108.800 -0.072 0.000 2.624 154 G HA2 -0.042 3.919 3.960 0.000 0.000 0.216 154 G HA3 -0.042 3.919 3.960 0.000 0.000 0.216 154 G C 1.474 176.030 174.900 -0.573 0.000 1.274 154 G CA 1.053 46.024 45.100 -0.214 0.000 0.856 154 G HN 0.899 nan 8.290 nan 0.000 0.555 155 T N 0.589 114.821 114.554 -0.537 0.000 2.665 155 T HA -0.132 4.218 4.350 0.000 0.000 0.268 155 T C 2.437 176.912 174.700 -0.376 0.000 1.035 155 T CA 1.383 63.107 62.100 -0.626 0.000 1.151 155 T CB -0.570 68.174 68.868 -0.208 0.000 0.862 155 T HN 0.087 nan 8.240 nan 0.000 0.438 156 L N 1.019 122.137 121.223 -0.175 0.000 2.043 156 L HA -0.183 4.157 4.340 0.000 0.000 0.212 156 L C 3.137 179.993 176.870 -0.024 0.000 1.075 156 L CA 2.028 56.843 54.840 -0.043 0.000 0.752 156 L CB -1.294 40.790 42.059 0.042 0.000 0.891 156 L HN 0.415 nan 8.230 nan 0.000 0.432 157 T N -1.119 113.394 114.554 -0.067 0.000 2.665 157 T HA -0.247 4.103 4.350 0.000 0.000 0.268 157 T C 1.688 176.488 174.700 0.167 0.000 1.035 157 T CA 1.640 63.772 62.100 0.053 0.000 1.151 157 T CB -0.386 68.531 68.868 0.081 0.000 0.862 157 T HN 0.220 nan 8.240 nan 0.000 0.438 158 Y N 1.878 122.189 120.300 0.019 0.000 2.165 158 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 158 Y C 2.579 178.454 175.900 -0.042 0.000 1.155 158 Y CA 0.102 58.188 58.100 -0.023 0.000 1.164 158 Y CB -1.057 37.404 38.460 0.002 0.000 0.978 158 Y HN 0.255 nan 8.280 nan 0.000 0.513 159 E N 0.016 120.297 120.200 0.135 0.000 2.058 159 E HA -0.212 4.138 4.350 0.000 0.000 0.194 159 E C 2.474 179.086 176.600 0.021 0.000 0.997 159 E CA 1.334 57.767 56.400 0.054 0.000 0.801 159 E CB -0.542 29.165 29.700 0.011 0.000 0.746 159 E HN 0.408 nan 8.360 nan 0.000 0.450 160 A N 1.034 123.865 122.820 0.019 0.000 1.902 160 A HA -0.128 4.192 4.320 0.000 0.000 0.217 160 A C 2.645 180.226 177.584 -0.005 0.000 1.181 160 A CA 1.445 53.480 52.037 -0.002 0.000 0.623 160 A CB -0.726 18.283 19.000 0.015 0.000 0.818 160 A HN 0.134 nan 8.150 nan 0.000 0.443 161 V N 0.475 120.388 119.914 -0.002 0.000 2.332 161 V HA -0.296 3.824 4.120 0.000 0.000 0.248 161 V C 2.575 178.602 176.094 -0.112 0.000 1.055 161 V CA 2.485 64.727 62.300 -0.096 0.000 1.038 161 V CB -0.648 31.028 31.823 -0.244 0.000 0.651 161 V HN 0.747 nan 8.190 nan 0.000 0.450 162 K N -0.265 120.093 120.400 -0.070 0.000 2.025 162 K HA -0.222 4.098 4.320 0.000 0.000 0.207 162 K C 2.239 178.853 176.600 0.023 0.000 1.049 162 K CA 1.699 57.960 56.287 -0.042 0.000 0.933 162 K CB -0.188 32.302 32.500 -0.016 0.000 0.714 162 K HN 0.497 nan 8.250 nan 0.000 0.438 163 Q N -0.011 119.811 119.800 0.036 0.000 2.077 163 Q HA -0.169 4.171 4.340 0.000 0.000 0.206 163 Q C 2.133 178.204 176.000 0.119 0.000 0.989 163 Q CA 2.545 58.394 55.803 0.077 0.000 0.853 163 Q CB -0.285 28.442 28.738 -0.017 0.000 0.907 163 Q HN 0.616 nan 8.270 nan 0.000 0.418 164 T N -2.538 112.064 114.554 0.079 0.000 2.867 164 T HA -0.086 4.264 4.350 0.000 0.000 0.268 164 T C 1.904 176.717 174.700 0.188 0.000 1.057 164 T CA 1.549 63.760 62.100 0.185 0.000 1.136 164 T CB -0.432 68.505 68.868 0.115 0.000 0.874 164 T HN 0.100 nan 8.240 nan 0.000 0.466 165 T N 1.806 116.418 114.554 0.096 0.000 2.904 165 T HA -0.036 4.314 4.350 0.000 0.000 0.267 165 T C 1.591 176.330 174.700 0.065 0.000 1.059 165 T CA 1.159 63.298 62.100 0.066 0.000 1.137 165 T CB -0.417 68.459 68.868 0.012 0.000 0.879 165 T HN 0.399 nan 8.240 nan 0.000 0.467 166 D N 0.302 120.764 120.400 0.104 0.000 2.183 166 D HA -0.019 4.621 4.640 0.000 0.000 0.203 166 D C 0.885 177.220 176.300 0.059 0.000 0.969 166 D CA 0.881 54.935 54.000 0.090 0.000 0.842 166 D CB -0.141 40.737 40.800 0.130 0.000 0.957 166 D HN 0.416 nan 8.370 nan 0.000 0.484 167 Y N 0.266 120.486 120.300 -0.134 0.000 2.470 167 Y HA 0.290 4.840 4.550 0.000 0.000 0.302 167 Y C 1.637 177.185 175.900 -0.587 0.000 1.194 167 Y CA -0.175 57.709 58.100 -0.359 0.000 1.271 167 Y CB -0.006 38.213 38.460 -0.401 0.000 1.092 167 Y HN -0.043 nan 8.280 nan 0.000 0.513 168 G N -0.340 108.363 108.800 -0.162 0.000 2.283 168 G HA2 -0.356 3.604 3.960 0.000 0.000 0.280 168 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 168 G C 0.669 175.494 174.900 -0.124 0.000 1.029 168 G CA 0.700 45.715 45.100 -0.141 0.000 0.840 168 G HN 0.396 nan 8.290 nan 0.000 0.505 169 F N 0.644 120.643 119.950 0.082 0.000 2.387 169 F HA 0.406 4.933 4.527 0.000 0.000 0.294 169 F C 2.051 177.872 175.800 0.035 0.000 1.093 169 F CA 1.054 59.084 58.000 0.051 0.000 1.420 169 F CB -0.335 38.684 39.000 0.031 0.000 1.086 169 F HN 0.914 nan 8.300 nan 0.000 0.531 170 G N 0.736 109.667 108.800 0.219 0.000 2.819 170 G HA2 -0.156 3.804 3.960 0.000 0.000 0.682 170 G HA3 -0.156 3.804 3.960 0.000 0.000 0.682 170 G C -0.897 174.081 174.900 0.131 0.000 1.481 170 G CA -0.875 44.313 45.100 0.148 0.000 0.904 170 G HN 0.251 nan 8.290 nan 0.000 0.563 171 Q N -0.187 119.688 119.800 0.125 0.000 2.312 171 Q HA 0.662 5.002 4.340 0.000 0.000 0.263 171 Q C 1.279 177.348 176.000 0.114 0.000 0.995 171 Q CA -0.115 55.756 55.803 0.113 0.000 0.853 171 Q CB 1.875 30.720 28.738 0.178 0.000 1.300 171 Q HN 0.936 nan 8.270 nan 0.000 0.448 172 S N 0.673 116.420 115.700 0.078 0.000 2.335 172 S HA 0.094 4.564 4.470 0.000 0.000 0.217 172 S C 0.412 175.116 174.600 0.174 0.000 1.032 172 S CA 0.659 58.926 58.200 0.112 0.000 0.985 172 S CB 0.144 63.401 63.200 0.095 0.000 0.896 172 S HN 0.564 nan 8.310 nan 0.000 0.445 173 T N 0.302 115.001 114.554 0.241 0.000 2.982 173 T HA 0.479 4.829 4.350 0.000 0.000 0.321 173 T C -1.445 173.459 174.700 0.341 0.000 1.229 173 T CA -0.679 61.590 62.100 0.282 0.000 1.044 173 T CB 1.516 70.567 68.868 0.304 0.000 1.184 173 T HN 0.382 nan 8.240 nan 0.000 0.477 174 C N 2.926 122.376 119.300 0.249 0.000 2.303 174 C HA 0.796 5.256 4.460 0.000 0.000 0.326 174 C C 0.001 175.111 174.990 0.199 0.000 1.285 174 C CA -0.504 58.668 59.018 0.257 0.000 1.675 174 C CB -0.030 27.882 27.740 0.286 0.000 2.289 174 C HN 0.723 nan 8.230 nan 0.000 0.512 175 V N 3.247 123.288 119.914 0.212 0.000 2.483 175 V HA 0.673 4.793 4.120 0.000 0.000 0.297 175 V C 0.479 176.621 176.094 0.081 0.000 1.027 175 V CA -0.217 62.146 62.300 0.105 0.000 0.855 175 V CB 1.758 33.604 31.823 0.038 0.000 0.995 175 V HN 1.037 nan 8.190 nan 0.000 0.424 176 G N 3.700 112.523 108.800 0.038 0.000 2.377 176 G HA2 0.508 4.468 3.960 0.000 0.000 0.316 176 G HA3 0.508 4.468 3.960 0.000 0.000 0.316 176 G C 0.737 175.600 174.900 -0.062 0.000 1.115 176 G CA -0.431 44.673 45.100 0.007 0.000 0.952 176 G HN 0.921 nan 8.290 nan 0.000 0.441 177 I N 1.319 121.812 120.570 -0.129 0.000 2.876 177 I HA 0.407 4.577 4.170 0.000 0.000 0.264 177 I C 1.028 177.038 176.117 -0.179 0.000 1.204 177 I CA 0.447 61.630 61.300 -0.195 0.000 1.485 177 I CB -0.312 37.483 38.000 -0.341 0.000 1.103 177 I HN 0.696 nan 8.210 nan 0.000 0.446 178 G N 0.390 109.102 108.800 -0.147 0.000 2.603 178 G HA2 -0.023 3.937 3.960 0.000 0.000 0.686 178 G HA3 -0.023 3.937 3.960 0.000 0.000 0.686 178 G C 0.172 174.991 174.900 -0.135 0.000 1.286 178 G CA -0.483 44.538 45.100 -0.132 0.000 0.871 178 G HN 0.398 nan 8.290 nan 0.000 0.568 179 G N -0.766 107.909 108.800 -0.208 0.000 2.524 179 G HA2 0.330 4.290 3.960 0.000 0.000 0.210 179 G HA3 0.330 4.290 3.960 0.000 0.000 0.210 179 G C 0.362 175.151 174.900 -0.184 0.000 1.187 179 G CA 1.049 46.030 45.100 -0.197 0.000 0.825 179 G HN 0.968 nan 8.290 nan 0.000 0.558 180 D N 1.813 122.064 120.400 -0.248 0.000 3.040 180 D HA -0.086 4.554 4.640 0.000 0.000 0.193 180 D C -0.786 175.454 176.300 -0.101 0.000 1.073 180 D CA -0.022 53.883 54.000 -0.159 0.000 0.751 180 D CB 0.815 41.527 40.800 -0.147 0.000 1.148 180 D HN 0.143 nan 8.370 nan 0.000 0.510 181 P HA -0.176 nan 4.420 nan 0.000 0.216 181 P C 0.563 177.829 177.300 -0.055 0.000 1.157 181 P CA 1.368 64.438 63.100 -0.050 0.000 0.880 181 P CB 0.320 31.996 31.700 -0.040 0.000 0.791 182 I N 1.431 121.963 120.570 -0.063 0.000 2.437 182 I HA 0.304 4.474 4.170 0.000 0.000 0.279 182 I C -2.312 173.757 176.117 -0.079 0.000 1.028 182 I CA -2.435 58.827 61.300 -0.064 0.000 1.142 182 I CB 2.091 40.059 38.000 -0.053 0.000 1.266 182 I HN -0.061 nan 8.210 nan 0.000 0.461 183 P HA 0.253 nan 4.420 nan 0.000 0.283 183 P C 0.697 177.936 177.300 -0.102 0.000 1.278 183 P CA -0.321 62.714 63.100 -0.109 0.000 0.834 183 P CB 1.765 33.382 31.700 -0.139 0.000 1.150 184 G N 0.415 109.152 108.800 -0.104 0.000 2.404 184 G HA2 -0.051 3.909 3.960 0.000 0.000 0.215 184 G HA3 -0.051 3.909 3.960 0.000 0.000 0.215 184 G C 0.303 175.140 174.900 -0.105 0.000 1.174 184 G CA 0.557 45.600 45.100 -0.096 0.000 0.780 184 G HN 0.569 nan 8.290 nan 0.000 0.537 185 S N -0.483 115.141 115.700 -0.127 0.000 2.542 185 S HA 0.477 4.947 4.470 0.000 0.000 0.293 185 S C -0.308 174.184 174.600 -0.180 0.000 1.089 185 S CA -0.818 57.297 58.200 -0.141 0.000 0.961 185 S CB 1.875 64.989 63.200 -0.143 0.000 1.062 185 S HN 0.733 nan 8.310 nan 0.000 0.483 186 N N -0.178 118.416 118.700 -0.175 0.000 2.741 186 N HA 0.472 5.212 4.740 0.000 0.000 0.310 186 N C -0.049 175.336 175.510 -0.207 0.000 1.295 186 N CA -0.877 52.042 53.050 -0.218 0.000 0.893 186 N CB 0.233 38.650 38.487 -0.118 0.000 1.247 186 N HN 0.304 nan 8.380 nan 0.000 0.596 187 F N 0.377 120.290 119.950 -0.062 0.000 2.069 187 F HA -0.039 4.488 4.527 0.000 0.000 0.298 187 F C 2.244 177.989 175.800 -0.092 0.000 1.113 187 F CA 1.075 59.048 58.000 -0.044 0.000 1.214 187 F CB -0.567 38.424 39.000 -0.015 0.000 0.978 187 F HN 0.392 nan 8.300 nan 0.000 0.474 188 I N -0.198 120.395 120.570 0.037 0.000 2.315 188 I HA -0.320 3.850 4.170 0.000 0.000 0.251 188 I C 1.947 177.870 176.117 -0.323 0.000 1.125 188 I CA 1.289 62.425 61.300 -0.274 0.000 1.392 188 I CB -0.523 37.251 38.000 -0.377 0.000 1.065 188 I HN 0.165 nan 8.210 nan 0.000 0.424 189 D N 0.890 121.175 120.400 -0.192 0.000 2.091 189 D HA -0.111 4.529 4.640 0.000 0.000 0.199 189 D C 2.260 178.465 176.300 -0.157 0.000 0.980 189 D CA 1.262 55.156 54.000 -0.177 0.000 0.831 189 D CB -0.021 40.689 40.800 -0.150 0.000 0.987 189 D HN 0.210 nan 8.370 nan 0.000 0.460 190 I N 1.029 121.518 120.570 -0.135 0.000 2.315 190 I HA -0.141 4.029 4.170 0.000 0.000 0.248 190 I C 2.614 178.651 176.117 -0.133 0.000 1.117 190 I CA 0.578 61.763 61.300 -0.191 0.000 1.404 190 I CB -1.093 36.820 38.000 -0.145 0.000 1.071 190 I HN 0.023 nan 8.210 nan 0.000 0.419 191 L N 0.587 121.844 121.223 0.057 0.000 1.994 191 L HA -0.235 4.105 4.340 0.000 0.000 0.208 191 L C 2.597 179.592 176.870 0.208 0.000 1.071 191 L CA 1.723 56.696 54.840 0.221 0.000 0.745 191 L CB -0.547 41.677 42.059 0.275 0.000 0.892 191 L HN 0.279 nan 8.230 nan 0.000 0.431 192 E N -0.107 120.162 120.200 0.115 0.000 2.267 192 E HA -0.263 4.087 4.350 0.000 0.000 0.197 192 E C 2.154 178.796 176.600 0.071 0.000 0.998 192 E CA 1.243 57.736 56.400 0.155 0.000 0.830 192 E CB 0.008 29.720 29.700 0.019 0.000 0.751 192 E HN 0.452 nan 8.360 nan 0.000 0.491 193 M N -0.624 118.961 119.600 -0.025 0.000 2.134 193 M HA -0.023 4.457 4.480 0.000 0.000 0.262 193 M C 1.769 178.073 176.300 0.007 0.000 1.076 193 M CA 0.961 56.209 55.300 -0.085 0.000 1.143 193 M CB -0.234 32.212 32.600 -0.256 0.000 1.346 193 M HN 0.125 nan 8.290 nan 0.000 0.421 194 F N 1.188 121.171 119.950 0.055 0.000 2.202 194 F HA -0.223 4.304 4.527 0.000 0.000 0.301 194 F C 2.471 178.303 175.800 0.055 0.000 1.082 194 F CA 1.722 59.754 58.000 0.054 0.000 1.313 194 F CB -0.941 38.095 39.000 0.060 0.000 1.024 194 F HN 0.219 nan 8.300 nan 0.000 0.495 195 E N 0.977 121.334 120.200 0.261 0.000 2.031 195 E HA -0.196 4.154 4.350 0.000 0.000 0.193 195 E C 1.753 178.428 176.600 0.125 0.000 0.994 195 E CA 1.673 58.176 56.400 0.172 0.000 0.800 195 E CB -0.263 29.537 29.700 0.166 0.000 0.752 195 E HN 0.280 nan 8.360 nan 0.000 0.447 196 K N 0.318 120.782 120.400 0.107 0.000 2.555 196 K HA -0.033 4.287 4.320 0.000 0.000 0.193 196 K C -0.190 176.455 176.600 0.075 0.000 1.032 196 K CA 0.606 56.937 56.287 0.074 0.000 1.004 196 K CB -0.116 32.414 32.500 0.052 0.000 0.804 196 K HN 0.147 nan 8.250 nan 0.000 0.496 197 D N 1.127 121.592 120.400 0.108 0.000 2.317 197 D HA 0.062 4.702 4.640 0.000 0.000 0.234 197 D C -1.398 174.961 176.300 0.097 0.000 1.112 197 D CA -2.583 51.483 54.000 0.110 0.000 0.840 197 D CB 1.308 42.206 40.800 0.165 0.000 1.078 197 D HN -0.171 nan 8.370 nan 0.000 0.486 198 P HA -0.267 nan 4.420 nan 0.000 0.214 198 P C 1.314 178.649 177.300 0.059 0.000 1.163 198 P CA 1.175 64.308 63.100 0.056 0.000 0.889 198 P CB 0.197 31.925 31.700 0.046 0.000 0.790 199 Q N -0.090 119.750 119.800 0.067 0.000 2.376 199 Q HA -0.083 4.257 4.340 0.000 0.000 0.211 199 Q C -0.074 175.963 176.000 0.061 0.000 0.986 199 Q CA 0.951 56.793 55.803 0.065 0.000 0.886 199 Q CB -0.430 28.353 28.738 0.075 0.000 0.927 199 Q HN 0.192 nan 8.270 nan 0.000 0.457 200 T N 0.934 115.531 114.554 0.071 0.000 2.738 200 T HA 0.152 4.503 4.350 0.000 0.000 0.298 200 T C 0.022 174.721 174.700 -0.003 0.000 0.962 200 T CA -0.323 61.793 62.100 0.026 0.000 0.972 200 T CB 1.199 70.109 68.868 0.072 0.000 0.928 200 T HN 0.238 nan 8.240 nan 0.000 0.474 201 E N 1.722 121.900 120.200 -0.036 0.000 2.340 201 E HA 0.358 4.708 4.350 0.000 0.000 0.194 201 E C 0.688 177.240 176.600 -0.080 0.000 0.996 201 E CA -0.109 56.267 56.400 -0.040 0.000 0.869 201 E CB 0.512 30.195 29.700 -0.029 0.000 0.835 201 E HN 0.652 nan 8.360 nan 0.000 0.493 202 A N 0.838 123.578 122.820 -0.134 0.000 2.606 202 A HA 0.667 4.987 4.320 0.000 0.000 0.293 202 A C -1.382 176.067 177.584 -0.224 0.000 1.082 202 A CA -0.694 51.243 52.037 -0.165 0.000 0.685 202 A CB 1.202 20.074 19.000 -0.214 0.000 1.284 202 A HN 0.060 nan 8.150 nan 0.000 0.408 203 I N 0.612 121.068 120.570 -0.190 0.000 2.569 203 I HA 0.544 4.714 4.170 0.000 0.000 0.296 203 I C -0.916 175.114 176.117 -0.144 0.000 1.028 203 I CA -1.136 60.032 61.300 -0.221 0.000 1.082 203 I CB 2.182 40.106 38.000 -0.126 0.000 1.264 203 I HN 0.287 nan 8.210 nan 0.000 0.429 204 V N 6.185 126.021 119.914 -0.130 0.000 2.378 204 V HA 0.396 4.516 4.120 0.000 0.000 0.288 204 V C -0.212 175.892 176.094 0.016 0.000 1.016 204 V CA -0.458 61.808 62.300 -0.057 0.000 0.840 204 V CB 1.654 33.444 31.823 -0.055 0.000 0.994 204 V HN 0.688 nan 8.190 nan 0.000 0.431 205 M N 7.091 126.696 119.600 0.009 0.000 2.072 205 M HA 0.598 5.078 4.480 0.000 0.000 0.331 205 M C -1.478 174.822 176.300 0.001 0.000 1.004 205 M CA -0.369 54.938 55.300 0.010 0.000 0.952 205 M CB 0.832 33.345 32.600 -0.146 0.000 1.511 205 M HN 0.521 nan 8.290 nan 0.000 0.422 206 I N 4.846 125.497 120.570 0.134 0.000 2.330 206 I HA 0.587 4.757 4.170 0.000 0.000 0.289 206 I C 0.450 176.676 176.117 0.182 0.000 1.001 206 I CA -0.485 60.894 61.300 0.131 0.000 1.193 206 I CB 1.525 39.632 38.000 0.178 0.000 1.345 206 I HN 0.806 nan 8.210 nan 0.000 0.461 207 G N 5.083 113.878 108.800 -0.008 0.000 3.211 207 G HA2 0.850 4.810 3.960 0.000 0.000 0.262 207 G HA3 0.850 4.810 3.960 0.000 0.000 0.262 207 G C -1.221 173.624 174.900 -0.091 0.000 1.352 207 G CA -0.348 44.785 45.100 0.054 0.000 1.004 207 G HN 0.628 nan 8.290 nan 0.000 0.559 208 E N -1.690 118.469 120.200 -0.068 0.000 2.449 208 E HA 0.364 4.714 4.350 0.000 0.000 0.278 208 E C -0.344 176.210 176.600 -0.078 0.000 1.059 208 E CA -0.977 55.359 56.400 -0.107 0.000 0.854 208 E CB 1.184 30.851 29.700 -0.054 0.000 1.465 208 E HN 0.746 nan 8.360 nan 0.000 0.462 209 I N -1.130 119.399 120.570 -0.067 0.000 2.993 209 I HA 0.521 4.691 4.170 0.000 0.000 0.286 209 I C 0.602 176.712 176.117 -0.012 0.000 1.215 209 I CA 0.645 61.922 61.300 -0.040 0.000 1.393 209 I CB -0.210 37.775 38.000 -0.026 0.000 1.371 209 I HN 0.837 nan 8.210 nan 0.000 0.602 210 G N 2.221 111.018 108.800 -0.006 0.000 2.911 210 G HA2 0.438 4.398 3.960 0.000 0.000 0.686 210 G HA3 0.438 4.398 3.960 0.000 0.000 0.686 210 G C -0.008 174.899 174.900 0.012 0.000 1.136 210 G CA -0.335 44.770 45.100 0.007 0.000 0.764 210 G HN 2.361 nan 8.290 nan 0.000 0.626 211 G N 0.660 109.466 108.800 0.010 0.000 2.569 211 G HA2 0.325 4.285 3.960 0.000 0.000 0.259 211 G HA3 0.325 4.285 3.960 0.000 0.000 0.259 211 G C 0.866 175.774 174.900 0.015 0.000 1.263 211 G CA 1.392 46.500 45.100 0.013 0.000 0.928 211 G HN 2.709 nan 8.290 nan 0.000 0.572 212 S N -2.385 113.329 115.700 0.024 0.000 3.029 212 S HA 0.649 5.119 4.470 0.000 0.000 0.244 212 S C 1.380 176.008 174.600 0.046 0.000 0.814 212 S CA 1.032 59.246 58.200 0.023 0.000 1.148 212 S CB 0.372 63.581 63.200 0.016 0.000 1.253 212 S HN 2.228 nan 8.310 nan 0.000 0.555 213 A N 2.241 125.112 122.820 0.085 0.000 1.902 213 A HA -0.023 4.297 4.320 0.000 0.000 0.217 213 A C 1.956 179.647 177.584 0.179 0.000 1.181 213 A CA 1.832 53.964 52.037 0.159 0.000 0.623 213 A CB -0.627 18.507 19.000 0.224 0.000 0.818 213 A HN 0.537 nan 8.150 nan 0.000 0.443 214 E N 0.091 120.346 120.200 0.092 0.000 2.051 214 E HA -0.160 4.190 4.350 0.000 0.000 0.192 214 E C 1.904 178.453 176.600 -0.085 0.000 0.991 214 E CA 1.538 57.861 56.400 -0.129 0.000 0.799 214 E CB -0.278 29.293 29.700 -0.214 0.000 0.748 214 E HN 0.696 nan 8.360 nan 0.000 0.449 215 E N 0.736 120.915 120.200 -0.035 0.000 2.118 215 E HA -0.195 4.156 4.350 0.000 0.000 0.195 215 E C 1.809 178.416 176.600 0.011 0.000 0.992 215 E CA 1.312 57.702 56.400 -0.018 0.000 0.804 215 E CB -0.035 29.663 29.700 -0.005 0.000 0.741 215 E HN 0.342 nan 8.360 nan 0.000 0.458 216 E N -0.103 120.117 120.200 0.034 0.000 2.107 216 E HA -0.070 4.280 4.350 0.000 0.000 0.191 216 E C 2.025 178.680 176.600 0.092 0.000 0.982 216 E CA 0.720 57.156 56.400 0.061 0.000 0.809 216 E CB -0.062 29.674 29.700 0.060 0.000 0.756 216 E HN 0.271 nan 8.360 nan 0.000 0.459 217 A N 1.659 124.523 122.820 0.073 0.000 1.898 217 A HA -0.102 4.218 4.320 0.000 0.000 0.216 217 A C 2.416 180.058 177.584 0.096 0.000 1.181 217 A CA 1.543 53.637 52.037 0.095 0.000 0.620 217 A CB -0.680 18.306 19.000 -0.024 0.000 0.819 217 A HN 0.283 nan 8.150 nan 0.000 0.442 218 A N 0.127 122.956 122.820 0.015 0.000 1.873 218 A HA 0.012 4.332 4.320 0.000 0.000 0.218 218 A C 2.537 180.146 177.584 0.041 0.000 1.193 218 A CA 2.632 54.672 52.037 0.006 0.000 0.629 218 A CB -1.198 17.789 19.000 -0.021 0.000 0.826 218 A HN 1.182 nan 8.150 nan 0.000 0.447 219 A N -2.016 120.841 122.820 0.062 0.000 1.933 219 A HA -0.090 4.230 4.320 0.000 0.000 0.218 219 A C 2.145 179.791 177.584 0.103 0.000 1.175 219 A CA 1.747 53.823 52.037 0.064 0.000 0.628 219 A CB -0.738 18.305 19.000 0.071 0.000 0.814 219 A HN 0.757 nan 8.150 nan 0.000 0.444 220 Y N 0.455 120.789 120.300 0.057 0.000 2.133 220 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 220 Y C 2.039 178.000 175.900 0.102 0.000 1.134 220 Y CA 1.616 59.787 58.100 0.119 0.000 1.133 220 Y CB -0.338 38.186 38.460 0.107 0.000 0.987 220 Y HN 0.258 nan 8.280 nan 0.000 0.502 221 I N 0.627 121.260 120.570 0.105 0.000 2.087 221 I HA -0.426 3.744 4.170 0.000 0.000 0.240 221 I C 2.616 178.683 176.117 -0.084 0.000 1.054 221 I CA 2.184 63.489 61.300 0.008 0.000 1.311 221 I CB -0.564 37.461 38.000 0.042 0.000 1.024 221 I HN 0.204 nan 8.210 nan 0.000 0.402 222 K N 0.702 121.064 120.400 -0.063 0.000 2.152 222 K HA -0.276 4.045 4.320 0.000 0.000 0.206 222 K C 1.928 178.435 176.600 -0.154 0.000 1.048 222 K CA 2.132 58.368 56.287 -0.084 0.000 0.933 222 K CB 0.013 32.480 32.500 -0.055 0.000 0.721 222 K HN 0.251 nan 8.250 nan 0.000 0.447 223 E N -1.237 118.822 120.200 -0.236 0.000 2.415 223 E HA -0.035 4.315 4.350 0.000 0.000 0.197 223 E C 0.979 177.138 176.600 -0.735 0.000 1.007 223 E CA 0.732 56.874 56.400 -0.431 0.000 0.890 223 E CB 0.380 29.822 29.700 -0.430 0.000 0.891 223 E HN 0.383 nan 8.360 nan 0.000 0.496 224 H N -1.588 117.249 119.070 -0.387 0.000 3.580 224 H HA 0.294 4.850 4.556 0.000 0.000 0.245 224 H C -0.278 174.874 175.328 -0.294 0.000 1.015 224 H CA 0.224 56.013 56.048 -0.433 0.000 1.113 224 H CB 0.764 30.022 29.762 -0.840 0.000 1.469 224 H HN -0.058 nan 8.280 nan 0.000 0.554 225 V N 3.045 122.870 119.914 -0.149 0.000 2.546 225 V HA 0.091 4.211 4.120 0.000 0.000 0.284 225 V C 1.541 177.619 176.094 -0.026 0.000 1.050 225 V CA 0.756 63.040 62.300 -0.028 0.000 0.981 225 V CB 1.690 33.532 31.823 0.032 0.000 0.990 225 V HN 0.534 nan 8.190 nan 0.000 0.474 226 T N 1.143 115.697 114.554 -0.001 0.000 3.026 226 T HA 0.207 4.557 4.350 0.000 0.000 0.245 226 T C 0.693 175.390 174.700 -0.004 0.000 1.004 226 T CA -0.203 61.892 62.100 -0.008 0.000 1.069 226 T CB 0.103 68.970 68.868 -0.002 0.000 1.005 226 T HN 0.482 nan 8.240 nan 0.000 0.472 227 K N 3.174 123.578 120.400 0.008 0.000 2.336 227 K HA 0.267 4.587 4.320 0.000 0.000 0.262 227 K C -2.448 174.140 176.600 -0.020 0.000 0.992 227 K CA -1.487 54.797 56.287 -0.005 0.000 0.927 227 K CB -0.071 32.431 32.500 0.003 0.000 0.956 227 K HN 0.285 nan 8.250 nan 0.000 0.495 228 P HA 0.064 nan 4.420 nan 0.000 0.275 228 P C -0.802 176.461 177.300 -0.061 0.000 1.227 228 P CA -0.182 62.887 63.100 -0.050 0.000 0.781 228 P CB 0.824 32.484 31.700 -0.066 0.000 0.906 229 V N 4.031 123.916 119.914 -0.049 0.000 2.531 229 V HA 0.239 4.359 4.120 0.000 0.000 0.301 229 V C 0.210 176.274 176.094 -0.049 0.000 1.034 229 V CA -0.777 61.493 62.300 -0.050 0.000 0.865 229 V CB 2.296 34.104 31.823 -0.025 0.000 0.995 229 V HN 0.283 nan 8.190 nan 0.000 0.424 230 V N 3.781 123.660 119.914 -0.060 0.000 2.398 230 V HA 0.816 4.936 4.120 0.000 0.000 0.286 230 V C 0.660 176.745 176.094 -0.016 0.000 1.026 230 V CA -0.117 62.160 62.300 -0.038 0.000 0.868 230 V CB 1.659 33.443 31.823 -0.065 0.000 0.982 230 V HN 0.978 nan 8.190 nan 0.000 0.443 231 G N 3.096 111.905 108.800 0.015 0.000 2.482 231 G HA2 0.629 4.589 3.960 0.000 0.000 0.317 231 G HA3 0.629 4.589 3.960 0.000 0.000 0.317 231 G C -2.038 172.923 174.900 0.102 0.000 1.241 231 G CA -0.490 44.611 45.100 0.002 0.000 0.967 231 G HN 0.563 nan 8.290 nan 0.000 0.482 232 Y N 2.036 122.270 120.300 -0.110 0.000 2.396 232 Y HA 0.607 5.157 4.550 0.000 0.000 0.332 232 Y C -1.402 174.335 175.900 -0.272 0.000 1.034 232 Y CA -1.675 56.370 58.100 -0.093 0.000 1.057 232 Y CB 1.567 40.028 38.460 0.002 0.000 1.220 232 Y HN 0.356 nan 8.280 nan 0.000 0.440 233 I N 5.824 125.556 120.570 -1.396 0.000 2.389 233 I HA 0.631 4.801 4.170 0.000 0.000 0.288 233 I C 0.118 175.576 176.117 -1.098 0.000 0.999 233 I CA -0.684 59.900 61.300 -1.194 0.000 1.129 233 I CB 0.948 38.165 38.000 -1.305 0.000 1.288 233 I HN 0.813 nan 8.210 nan 0.000 0.444 234 A N 3.820 126.223 122.820 -0.696 0.000 2.256 234 A HA 0.778 5.098 4.320 0.000 0.000 0.318 234 A C 0.790 178.296 177.584 -0.130 0.000 1.103 234 A CA 0.114 51.968 52.037 -0.306 0.000 0.860 234 A CB 0.840 19.801 19.000 -0.064 0.000 1.182 234 A HN 1.354 nan 8.150 nan 0.000 0.501 235 G N -0.927 107.861 108.800 -0.021 0.000 2.165 235 G HA2 -0.118 3.843 3.960 0.000 0.000 0.226 235 G HA3 -0.118 3.843 3.960 0.000 0.000 0.226 235 G C 0.429 175.341 174.900 0.020 0.000 1.035 235 G CA 0.213 45.310 45.100 -0.006 0.000 0.744 235 G HN 1.158 nan 8.290 nan 0.000 0.501 236 V N 0.555 120.505 119.914 0.060 0.000 2.591 236 V HA -0.053 4.067 4.120 0.000 0.000 0.249 236 V C 2.742 178.865 176.094 0.048 0.000 1.053 236 V CA 2.756 65.103 62.300 0.079 0.000 1.068 236 V CB -0.195 31.697 31.823 0.115 0.000 0.689 236 V HN 0.909 nan 8.190 nan 0.000 0.462 237 T N -1.728 112.852 114.554 0.043 0.000 3.107 237 T HA 0.377 4.727 4.350 0.000 0.000 0.249 237 T C 0.759 175.472 174.700 0.021 0.000 1.096 237 T CA 0.494 62.612 62.100 0.030 0.000 1.012 237 T CB -0.096 68.791 68.868 0.032 0.000 0.977 237 T HN 0.369 nan 8.240 nan 0.000 0.527 238 A N 3.679 126.510 122.820 0.018 0.000 2.440 238 A HA 0.569 4.889 4.320 0.000 0.000 0.251 238 A C -1.967 175.622 177.584 0.009 0.000 1.089 238 A CA -1.292 50.750 52.037 0.009 0.000 0.779 238 A CB 0.030 19.032 19.000 0.002 0.000 1.022 238 A HN 0.412 nan 8.150 nan 0.000 0.492 239 P HA 0.301 nan 4.420 nan 0.000 0.290 239 P C -0.936 176.367 177.300 0.005 0.000 1.275 239 P CA -0.764 62.340 63.100 0.007 0.000 0.841 239 P CB 1.237 32.941 31.700 0.006 0.000 1.042 240 K N 1.030 121.433 120.400 0.005 0.000 2.440 240 K HA 0.339 4.659 4.320 0.000 0.000 0.270 240 K C 0.892 177.494 176.600 0.004 0.000 0.980 240 K CA 0.513 56.803 56.287 0.004 0.000 0.953 240 K CB -0.916 31.587 32.500 0.005 0.000 0.925 240 K HN 0.850 nan 8.250 nan 0.000 0.497 241 G N 1.044 109.846 108.800 0.004 0.000 2.938 241 G HA2 -0.209 3.751 3.960 0.000 0.000 0.234 241 G HA3 -0.209 3.751 3.960 0.000 0.000 0.234 241 G C -0.724 174.178 174.900 0.004 0.000 1.707 241 G CA -0.286 44.816 45.100 0.003 0.000 1.299 241 G HN 0.614 nan 8.290 nan 0.000 0.515 242 K N 2.535 122.937 120.400 0.004 0.000 2.380 242 K HA 0.273 4.593 4.320 0.000 0.000 0.267 242 K C 1.065 177.668 176.600 0.005 0.000 0.990 242 K CA -0.014 56.276 56.287 0.004 0.000 0.946 242 K CB 0.536 33.038 32.500 0.004 0.000 0.937 242 K HN 0.818 nan 8.250 nan 0.000 0.491 243 R N 2.355 122.860 120.500 0.008 0.000 2.298 243 R HA 0.199 4.539 4.340 0.000 0.000 0.310 243 R C -0.055 176.249 176.300 0.007 0.000 1.068 243 R CA -0.394 55.714 56.100 0.012 0.000 0.957 243 R CB 0.349 30.662 30.300 0.021 0.000 1.003 243 R HN 0.206 nan 8.270 nan 0.000 0.454 244 M N 4.045 123.643 119.600 -0.003 0.000 3.011 244 M HA 0.160 4.640 4.480 0.000 0.000 0.292 244 M C 1.086 177.354 176.300 -0.052 0.000 1.440 244 M CA 0.459 55.744 55.300 -0.024 0.000 1.552 244 M CB -0.412 32.168 32.600 -0.034 0.000 1.187 244 M HN 1.144 nan 8.290 nan 0.000 0.520 245 G N 1.899 110.682 108.800 -0.028 0.000 4.039 245 G HA2 -0.254 3.707 3.960 0.000 0.000 0.220 245 G HA3 -0.254 3.707 3.960 0.000 0.000 0.220 245 G C 0.220 175.169 174.900 0.083 0.000 1.391 245 G CA 0.048 45.128 45.100 -0.033 0.000 0.920 245 G HN 0.667 nan 8.290 nan 0.000 0.599 246 H N 0.363 119.427 119.070 -0.011 0.000 2.508 246 H HA 0.591 5.147 4.556 0.000 0.000 0.344 246 H C 1.479 176.798 175.328 -0.015 0.000 1.192 246 H CA -0.470 55.569 56.048 -0.016 0.000 1.290 246 H CB 1.697 31.447 29.762 -0.021 0.000 1.571 246 H HN 0.443 nan 8.280 nan 0.000 0.555 247 A N 1.632 124.514 122.820 0.104 0.000 1.929 247 A HA -0.071 4.249 4.320 0.000 0.000 0.216 247 A C 2.290 179.898 177.584 0.040 0.000 1.176 247 A CA 1.413 53.476 52.037 0.043 0.000 0.628 247 A CB -0.884 18.119 19.000 0.007 0.000 0.816 247 A HN 0.849 nan 8.150 nan 0.000 0.444 248 G N -1.084 107.744 108.800 0.048 0.000 2.848 248 G HA2 0.236 4.196 3.960 0.000 0.000 0.208 248 G HA3 0.236 4.196 3.960 0.000 0.000 0.208 248 G C 1.238 176.167 174.900 0.048 0.000 1.152 248 G CA 0.839 45.960 45.100 0.036 0.000 0.789 248 G HN 0.690 nan 8.290 nan 0.000 0.531 249 A N 0.184 123.042 122.820 0.063 0.000 2.119 249 A HA 0.285 4.605 4.320 0.000 0.000 0.216 249 A C 1.280 178.873 177.584 0.014 0.000 1.152 249 A CA -0.142 51.916 52.037 0.034 0.000 0.708 249 A CB -0.077 18.936 19.000 0.022 0.000 0.805 249 A HN 0.468 nan 8.150 nan 0.000 0.460 250 I N 0.343 120.923 120.570 0.015 0.000 2.588 250 I HA 0.234 4.404 4.170 0.000 0.000 0.283 250 I C -0.154 175.966 176.117 0.005 0.000 1.119 250 I CA -0.290 61.015 61.300 0.008 0.000 1.419 250 I CB 0.772 38.777 38.000 0.008 0.000 1.394 250 I HN 0.275 nan 8.210 nan 0.000 0.562 251 I N 8.900 129.472 120.570 0.003 0.000 2.276 251 I HA 0.451 4.621 4.170 0.000 0.000 0.290 251 I C -0.013 176.106 176.117 0.003 0.000 1.109 251 I CA -0.119 61.183 61.300 0.003 0.000 1.229 251 I CB 0.145 38.147 38.000 0.002 0.000 1.452 251 I HN 0.724 nan 8.210 nan 0.000 0.497 252 A N 4.384 127.206 122.820 0.003 0.000 2.288 252 A HA 0.703 5.023 4.320 0.000 0.000 0.328 252 A C 1.140 178.726 177.584 0.003 0.000 1.123 252 A CA -0.021 52.018 52.037 0.003 0.000 0.861 252 A CB 0.776 19.778 19.000 0.002 0.000 1.272 252 A HN 1.260 nan 8.150 nan 0.000 0.490 253 G N -1.152 107.650 108.800 0.003 0.000 2.212 253 G HA2 0.120 4.080 3.960 0.000 0.000 0.267 253 G HA3 0.120 4.080 3.960 0.000 0.000 0.267 253 G C 1.656 176.558 174.900 0.003 0.000 1.002 253 G CA 1.385 46.486 45.100 0.003 0.000 0.729 253 G HN 2.745 nan 8.290 nan 0.000 0.517 254 G N -1.798 107.004 108.800 0.004 0.000 2.168 254 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 254 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 254 G C 0.455 175.359 174.900 0.005 0.000 0.997 254 G CA 1.520 46.623 45.100 0.005 0.000 0.708 254 G HN 1.048 nan 8.290 nan 0.000 0.520 255 K N -0.981 119.421 120.400 0.004 0.000 2.331 255 K HA 0.748 5.068 4.320 0.000 0.000 0.238 255 K C 1.077 177.678 176.600 0.002 0.000 1.058 255 K CA -0.511 55.778 56.287 0.004 0.000 0.871 255 K CB 0.611 33.113 32.500 0.004 0.000 1.292 255 K HN 1.282 nan 8.250 nan 0.000 0.470 256 G N 1.197 109.997 108.800 0.000 0.000 2.249 256 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 256 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 256 G C 0.281 175.176 174.900 -0.008 0.000 1.036 256 G CA 1.157 46.254 45.100 -0.005 0.000 0.824 256 G HN 0.821 nan 8.290 nan 0.000 0.504 257 T N -3.635 110.918 114.554 -0.001 0.000 2.849 257 T HA 0.743 5.093 4.350 0.000 0.000 0.284 257 T C 1.754 176.455 174.700 0.001 0.000 1.004 257 T CA 0.399 62.503 62.100 0.005 0.000 1.021 257 T CB 1.735 70.614 68.868 0.018 0.000 1.013 257 T HN 1.344 nan 8.240 nan 0.000 0.527 258 A N 1.492 124.321 122.820 0.015 0.000 1.858 258 A HA -0.044 4.276 4.320 0.000 0.000 0.216 258 A C 1.903 179.573 177.584 0.145 0.000 1.190 258 A CA 1.957 54.005 52.037 0.017 0.000 0.617 258 A CB -1.318 17.725 19.000 0.072 0.000 0.827 258 A HN 0.947 nan 8.150 nan 0.000 0.443 259 D N -0.443 120.071 120.400 0.189 0.000 2.182 259 D HA -0.125 4.515 4.640 0.000 0.000 0.201 259 D C 1.890 178.277 176.300 0.145 0.000 0.986 259 D CA 1.397 55.524 54.000 0.211 0.000 0.847 259 D CB -0.175 40.681 40.800 0.095 0.000 0.942 259 D HN 0.651 nan 8.370 nan 0.000 0.467 260 E N 0.414 120.657 120.200 0.073 0.000 2.051 260 E HA -0.183 4.167 4.350 0.000 0.000 0.192 260 E C 1.903 178.518 176.600 0.026 0.000 0.991 260 E CA 0.968 57.392 56.400 0.039 0.000 0.799 260 E CB 0.095 29.804 29.700 0.015 0.000 0.748 260 E HN 0.273 nan 8.360 nan 0.000 0.449 261 K N -0.042 120.348 120.400 -0.017 0.000 2.026 261 K HA -0.135 4.185 4.320 0.000 0.000 0.208 261 K C 2.036 178.589 176.600 -0.078 0.000 1.048 261 K CA 1.085 57.317 56.287 -0.092 0.000 0.929 261 K CB -0.288 32.094 32.500 -0.196 0.000 0.713 261 K HN 0.028 nan 8.250 nan 0.000 0.439 262 F N 1.678 121.587 119.950 -0.069 0.000 2.043 262 F HA -0.306 4.221 4.527 0.000 0.000 0.297 262 F C 2.654 178.428 175.800 -0.043 0.000 1.118 262 F CA 1.668 59.632 58.000 -0.060 0.000 1.202 262 F CB -0.940 38.030 39.000 -0.050 0.000 0.965 262 F HN 0.064 nan 8.300 nan 0.000 0.482 263 A N -0.052 122.880 122.820 0.187 0.000 1.859 263 A HA -0.209 4.111 4.320 0.000 0.000 0.217 263 A C 2.437 180.052 177.584 0.051 0.000 1.198 263 A CA 2.558 54.649 52.037 0.090 0.000 0.629 263 A CB -1.577 17.458 19.000 0.059 0.000 0.830 263 A HN 0.389 nan 8.150 nan 0.000 0.446 264 A N -0.653 122.185 122.820 0.029 0.000 1.917 264 A HA -0.138 4.182 4.320 0.000 0.000 0.219 264 A C 2.235 179.817 177.584 -0.004 0.000 1.182 264 A CA 1.785 53.825 52.037 0.005 0.000 0.633 264 A CB -0.682 18.313 19.000 -0.009 0.000 0.819 264 A HN 0.508 nan 8.150 nan 0.000 0.448 265 L N -1.128 120.087 121.223 -0.013 0.000 2.027 265 L HA -0.204 4.136 4.340 0.000 0.000 0.206 265 L C 2.653 179.527 176.870 0.008 0.000 1.074 265 L CA 1.741 56.566 54.840 -0.026 0.000 0.745 265 L CB -0.531 41.491 42.059 -0.062 0.000 0.898 265 L HN 0.466 nan 8.230 nan 0.000 0.433 266 E N 0.019 120.244 120.200 0.042 0.000 2.038 266 E HA -0.243 4.107 4.350 0.000 0.000 0.195 266 E C 2.215 178.825 176.600 0.017 0.000 1.000 266 E CA 1.288 57.712 56.400 0.040 0.000 0.803 266 E CB -0.239 29.495 29.700 0.056 0.000 0.750 266 E HN 0.489 nan 8.360 nan 0.000 0.448 267 A N 0.805 123.633 122.820 0.013 0.000 2.125 267 A HA -0.042 4.278 4.320 0.000 0.000 0.219 267 A C 2.154 179.734 177.584 -0.005 0.000 1.156 267 A CA 1.429 53.468 52.037 0.003 0.000 0.671 267 A CB -0.354 18.649 19.000 0.004 0.000 0.794 267 A HN 0.279 nan 8.150 nan 0.000 0.459 268 A N -1.995 120.821 122.820 -0.007 0.000 2.178 268 A HA 0.434 4.754 4.320 0.000 0.000 0.211 268 A C 1.640 179.213 177.584 -0.019 0.000 1.157 268 A CA 1.135 53.163 52.037 -0.015 0.000 0.780 268 A CB -0.533 18.459 19.000 -0.014 0.000 0.828 268 A HN 1.806 nan 8.150 nan 0.000 0.476 269 G N -1.436 107.357 108.800 -0.012 0.000 2.131 269 G HA2 -0.118 3.842 3.960 0.000 0.000 0.201 269 G HA3 -0.118 3.842 3.960 0.000 0.000 0.201 269 G C -0.092 174.801 174.900 -0.012 0.000 1.000 269 G CA -0.043 45.049 45.100 -0.013 0.000 0.680 269 G HN 0.730 nan 8.290 nan 0.000 0.514 270 V N 1.177 121.088 119.914 -0.006 0.000 2.427 270 V HA 0.468 4.588 4.120 0.000 0.000 0.286 270 V C 0.735 176.835 176.094 0.011 0.000 1.034 270 V CA -1.182 61.114 62.300 -0.007 0.000 0.893 270 V CB 1.780 33.592 31.823 -0.019 0.000 0.982 270 V HN 0.182 nan 8.190 nan 0.000 0.452 271 K N 4.559 124.962 120.400 0.004 0.000 2.237 271 K HA 0.127 4.447 4.320 0.000 0.000 0.283 271 K C 0.433 177.064 176.600 0.051 0.000 1.080 271 K CA 0.104 56.401 56.287 0.016 0.000 0.965 271 K CB 0.075 32.570 32.500 -0.008 0.000 1.098 271 K HN 0.951 nan 8.250 nan 0.000 0.434 272 T N -0.718 113.893 114.554 0.096 0.000 2.913 272 T HA 0.393 4.743 4.350 0.000 0.000 0.287 272 T C 0.105 174.916 174.700 0.186 0.000 1.008 272 T CA -0.893 61.329 62.100 0.204 0.000 1.067 272 T CB 1.915 70.995 68.868 0.353 0.000 0.996 272 T HN 0.175 nan 8.240 nan 0.000 0.513 273 V N 2.711 122.801 119.914 0.294 0.000 2.638 273 V HA 0.469 4.589 4.120 0.000 0.000 0.306 273 V C 0.578 176.866 176.094 0.322 0.000 1.052 273 V CA -0.987 61.433 62.300 0.200 0.000 0.885 273 V CB 1.889 33.779 31.823 0.111 0.000 0.999 273 V HN 0.867 nan 8.190 nan 0.000 0.424 274 R N 2.800 123.370 120.500 0.117 0.000 2.200 274 R HA 0.188 4.528 4.340 0.000 0.000 0.208 274 R C 0.777 177.199 176.300 0.204 0.000 1.033 274 R CA 0.638 56.796 56.100 0.097 0.000 1.000 274 R CB 0.174 30.422 30.300 -0.086 0.000 0.906 274 R HN 0.603 nan 8.270 nan 0.000 0.462 275 S N 0.943 116.683 115.700 0.067 0.000 2.478 275 S HA 0.204 4.674 4.470 0.000 0.000 0.312 275 S C 1.021 175.465 174.600 -0.260 0.000 1.094 275 S CA -0.703 57.474 58.200 -0.039 0.000 1.081 275 S CB 1.026 64.209 63.200 -0.027 0.000 1.007 275 S HN 0.145 nan 8.310 nan 0.000 0.475 276 L N 4.194 125.099 121.223 -0.530 0.000 2.447 276 L HA 0.236 4.576 4.340 0.000 0.000 0.225 276 L C 1.872 178.554 176.870 -0.313 0.000 1.148 276 L CA 1.874 56.274 54.840 -0.734 0.000 0.808 276 L CB -1.178 40.465 42.059 -0.694 0.000 0.928 276 L HN 0.622 nan 8.230 nan 0.000 0.448 277 A N -0.477 122.237 122.820 -0.177 0.000 2.072 277 A HA -0.010 4.310 4.320 0.000 0.000 0.216 277 A C 1.461 179.010 177.584 -0.058 0.000 1.156 277 A CA 0.907 52.895 52.037 -0.082 0.000 0.701 277 A CB -0.401 18.578 19.000 -0.035 0.000 0.816 277 A HN 0.530 nan 8.150 nan 0.000 0.458 278 D N -0.117 120.238 120.400 -0.077 0.000 2.395 278 D HA 0.177 4.817 4.640 0.000 0.000 0.226 278 D C 1.255 177.500 176.300 -0.092 0.000 1.146 278 D CA -0.019 53.951 54.000 -0.050 0.000 0.830 278 D CB 0.089 40.877 40.800 -0.020 0.000 0.958 278 D HN 0.483 nan 8.370 nan 0.000 0.501 279 I N 0.880 121.371 120.570 -0.132 0.000 2.315 279 I HA -0.140 4.030 4.170 0.000 0.000 0.248 279 I C 2.557 178.538 176.117 -0.226 0.000 1.117 279 I CA 1.057 62.272 61.300 -0.142 0.000 1.404 279 I CB -0.205 37.718 38.000 -0.128 0.000 1.071 279 I HN 0.060 nan 8.210 nan 0.000 0.419 280 G N 0.483 109.061 108.800 -0.371 0.000 2.421 280 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 280 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 280 G C 1.536 176.003 174.900 -0.722 0.000 1.171 280 G CA 0.419 44.995 45.100 -0.873 0.000 0.775 280 G HN 0.240 nan 8.290 nan 0.000 0.543 281 E N 1.031 121.028 120.200 -0.338 0.000 2.033 281 E HA -0.190 4.161 4.350 0.000 0.000 0.199 281 E C 3.005 179.599 176.600 -0.010 0.000 1.011 281 E CA 1.245 57.656 56.400 0.019 0.000 0.815 281 E CB -0.875 28.875 29.700 0.083 0.000 0.755 281 E HN 0.315 nan 8.360 nan 0.000 0.451 282 A N 1.266 124.052 122.820 -0.058 0.000 1.927 282 A HA -0.219 4.101 4.320 0.000 0.000 0.220 282 A C 2.443 179.973 177.584 -0.091 0.000 1.185 282 A CA 1.600 53.605 52.037 -0.053 0.000 0.639 282 A CB -0.818 18.150 19.000 -0.053 0.000 0.820 282 A HN 0.203 nan 8.150 nan 0.000 0.451 283 L N -1.158 119.963 121.223 -0.171 0.000 2.005 283 L HA -0.185 4.155 4.340 0.000 0.000 0.207 283 L C 2.622 179.358 176.870 -0.223 0.000 1.072 283 L CA 1.900 56.548 54.840 -0.319 0.000 0.744 283 L CB -0.478 41.225 42.059 -0.593 0.000 0.895 283 L HN 0.457 nan 8.230 nan 0.000 0.433 284 K N -0.490 119.953 120.400 0.072 0.000 2.127 284 K HA -0.231 4.090 4.320 0.000 0.000 0.208 284 K C 1.919 178.612 176.600 0.155 0.000 1.047 284 K CA 2.100 58.610 56.287 0.372 0.000 0.927 284 K CB -0.084 32.690 32.500 0.456 0.000 0.716 284 K HN 0.278 nan 8.250 nan 0.000 0.450 285 T N 0.596 115.191 114.554 0.068 0.000 2.564 285 T HA -0.148 4.202 4.350 0.000 0.000 0.259 285 T C 1.775 176.478 174.700 0.006 0.000 1.087 285 T CA 2.081 64.203 62.100 0.036 0.000 1.184 285 T CB -0.427 68.451 68.868 0.016 0.000 0.864 285 T HN 0.297 nan 8.240 nan 0.000 0.403 286 V N -0.107 119.786 119.914 -0.035 0.000 2.828 286 V HA 0.095 4.215 4.120 0.000 0.000 0.260 286 V C 1.098 177.158 176.094 -0.058 0.000 1.101 286 V CA 1.129 63.398 62.300 -0.050 0.000 1.123 286 V CB -1.124 30.653 31.823 -0.076 0.000 0.704 286 V HN 0.282 nan 8.190 nan 0.000 0.493 287 L N 0.000 121.184 121.223 -0.066 0.000 2.949 287 L HA 0.000 4.340 4.340 0.000 0.000 0.249 287 L CA 0.000 54.813 54.840 -0.044 0.000 0.813 287 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 287 L HN 0.000 nan 8.230 nan 0.000 0.502