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 2nu9_1_F 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 GKRMGXAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV 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 0.000 174.672 174.600 0.121 0.000 1.055 1 S CA 0.000 58.282 58.200 0.136 0.000 1.107 1 S CB 0.000 63.261 63.200 0.102 0.000 0.593 2 I N -1.171 119.467 120.570 0.112 0.000 3.145 2 I HA 0.670 4.840 4.170 -0.000 0.000 0.313 2 I C 0.984 177.102 176.117 0.001 0.000 1.122 2 I CA -1.554 59.763 61.300 0.028 0.000 0.987 2 I CB 1.262 39.222 38.000 -0.068 0.000 1.236 2 I HN 0.891 nan 8.210 nan 0.000 0.453 3 L N 0.487 121.690 121.223 -0.032 0.000 3.447 3 L HA -0.300 4.040 4.340 -0.000 0.000 0.337 3 L C 0.344 177.205 176.870 -0.014 0.000 4.145 3 L CA 2.299 57.118 54.840 -0.035 0.000 1.229 3 L CB -1.436 40.593 42.059 -0.051 0.000 3.307 3 L HN 0.835 nan 8.230 nan 0.000 0.751 4 I N -2.061 118.511 120.570 0.004 0.000 2.934 4 I HA 0.795 4.965 4.170 -0.000 0.000 0.306 4 I C -1.111 175.024 176.117 0.030 0.000 1.110 4 I CA -0.636 60.671 61.300 0.012 0.000 1.019 4 I CB 2.260 40.265 38.000 0.009 0.000 1.227 4 I HN 0.257 nan 8.210 nan 0.000 0.434 5 D N 1.504 121.922 120.400 0.031 0.000 2.759 5 D HA 0.236 4.876 4.640 -0.000 0.000 0.321 5 D C 0.126 176.450 176.300 0.040 0.000 1.267 5 D CA -0.786 53.238 54.000 0.040 0.000 0.933 5 D CB 0.978 41.798 40.800 0.035 0.000 1.431 5 D HN 0.703 nan 8.370 nan 0.000 0.504 6 K N -0.762 119.662 120.400 0.040 0.000 2.362 6 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 6 K C 0.413 177.028 176.600 0.025 0.000 1.045 6 K CA 1.161 57.469 56.287 0.035 0.000 0.936 6 K CB -0.428 32.088 32.500 0.027 0.000 0.747 6 K HN 0.210 nan 8.250 nan 0.000 0.467 7 N N 0.505 119.217 118.700 0.020 0.000 2.236 7 N HA 0.007 4.747 4.740 -0.000 0.000 0.196 7 N C -0.477 175.039 175.510 0.009 0.000 1.114 7 N CA 0.246 53.303 53.050 0.013 0.000 0.859 7 N CB 0.659 39.152 38.487 0.010 0.000 0.982 7 N HN 0.111 nan 8.380 nan 0.000 0.493 8 T N 2.223 116.784 114.554 0.011 0.000 2.793 8 T HA 0.062 4.412 4.350 -0.000 0.000 0.289 8 T C 0.516 175.217 174.700 0.002 0.000 0.956 8 T CA 0.396 62.499 62.100 0.004 0.000 1.177 8 T CB 0.635 69.507 68.868 0.006 0.000 0.897 8 T HN -0.055 nan 8.240 nan 0.000 0.533 9 K N 2.863 123.259 120.400 -0.008 0.000 2.258 9 K HA 0.500 4.820 4.320 -0.000 0.000 0.284 9 K C -0.659 175.928 176.600 -0.022 0.000 1.051 9 K CA -0.584 55.695 56.287 -0.013 0.000 0.923 9 K CB 1.189 33.677 32.500 -0.020 0.000 1.046 9 K HN 0.296 nan 8.250 nan 0.000 0.474 10 V N 5.093 124.994 119.914 -0.022 0.000 2.604 10 V HA 0.471 4.591 4.120 -0.000 0.000 0.305 10 V C -0.013 176.048 176.094 -0.057 0.000 1.043 10 V CA -1.005 61.278 62.300 -0.029 0.000 0.888 10 V CB 1.476 33.297 31.823 -0.004 0.000 0.995 10 V HN 0.672 nan 8.190 nan 0.000 0.429 11 I N 1.065 121.593 120.570 -0.071 0.000 2.750 11 I HA 0.816 4.986 4.170 -0.000 0.000 0.308 11 I C -0.514 175.559 176.117 -0.074 0.000 1.016 11 I CA -0.510 60.720 61.300 -0.116 0.000 1.098 11 I CB 2.004 39.932 38.000 -0.121 0.000 1.279 11 I HN 0.674 nan 8.210 nan 0.000 0.454 12 C N 3.910 123.141 119.300 -0.114 0.000 2.340 12 C HA 0.450 4.910 4.460 -0.000 0.000 0.323 12 C C -0.271 174.803 174.990 0.141 0.000 1.260 12 C CA -0.156 58.905 59.018 0.071 0.000 1.464 12 C CB 1.036 28.909 27.740 0.222 0.000 2.156 12 C HN 0.894 nan 8.230 nan 0.000 0.476 13 Q N 3.164 123.059 119.800 0.158 0.000 2.322 13 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 13 Q C 0.868 177.008 176.000 0.233 0.000 0.960 13 Q CA 0.618 56.513 55.803 0.154 0.000 0.934 13 Q CB 1.458 30.248 28.738 0.087 0.000 1.200 13 Q HN 1.257 nan 8.270 nan 0.000 0.435 14 G N 2.150 111.094 108.800 0.240 0.000 2.138 14 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.193 14 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.193 14 G C 0.217 175.285 174.900 0.280 0.000 0.998 14 G CA -0.141 45.102 45.100 0.237 0.000 0.668 14 G HN 0.671 nan 8.290 nan 0.000 0.516 15 F N 2.665 122.690 119.950 0.124 0.000 2.115 15 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 15 F C 2.705 178.528 175.800 0.039 0.000 1.092 15 F CA 2.998 61.073 58.000 0.125 0.000 1.245 15 F CB -0.519 38.568 39.000 0.144 0.000 0.995 15 F HN 0.415 nan 8.300 nan 0.000 0.481 16 T N -2.071 112.390 114.554 -0.154 0.000 3.129 16 T HA 0.328 4.678 4.350 -0.000 0.000 0.251 16 T C 1.230 175.787 174.700 -0.238 0.000 1.117 16 T CA 0.238 62.047 62.100 -0.486 0.000 1.034 16 T CB -0.964 67.652 68.868 -0.420 0.000 0.968 16 T HN 0.309 nan 8.240 nan 0.000 0.526 17 G N 0.656 109.410 108.800 -0.078 0.000 2.563 17 G HA2 0.402 4.362 3.960 -0.000 0.000 0.283 17 G HA3 0.402 4.362 3.960 -0.000 0.000 0.283 17 G C 0.861 175.748 174.900 -0.020 0.000 1.309 17 G CA -0.278 44.807 45.100 -0.024 0.000 1.022 17 G HN 0.197 nan 8.290 nan 0.000 0.501 18 S N -0.400 115.300 115.700 0.001 0.000 2.344 18 S HA -0.139 4.331 4.470 -0.000 0.000 0.217 18 S C 2.498 177.099 174.600 0.001 0.000 1.033 18 S CA 1.286 59.486 58.200 0.000 0.000 1.017 18 S CB -0.246 62.952 63.200 -0.002 0.000 0.941 18 S HN 0.550 nan 8.310 nan 0.000 0.430 19 Q N 0.575 120.380 119.800 0.009 0.000 2.119 19 Q HA 0.019 4.359 4.340 -0.000 0.000 0.201 19 Q C 2.441 178.272 176.000 -0.283 0.000 0.972 19 Q CA 1.408 57.214 55.803 0.004 0.000 0.847 19 Q CB -1.176 27.639 28.738 0.129 0.000 0.903 19 Q HN 0.599 nan 8.270 nan 0.000 0.433 20 G N 0.271 108.884 108.800 -0.311 0.000 2.440 20 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 20 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 20 G C 1.496 176.326 174.900 -0.117 0.000 1.154 20 G CA 1.487 46.382 45.100 -0.342 0.000 0.767 20 G HN 0.331 nan 8.290 nan 0.000 0.552 21 T N 0.535 115.060 114.554 -0.049 0.000 2.668 21 T HA -0.071 4.279 4.350 -0.000 0.000 0.262 21 T C 1.920 176.590 174.700 -0.050 0.000 1.045 21 T CA 1.087 63.179 62.100 -0.014 0.000 1.152 21 T CB -0.345 68.565 68.868 0.070 0.000 0.864 21 T HN 0.212 nan 8.240 nan 0.000 0.419 22 F N 1.954 121.792 119.950 -0.188 0.000 2.065 22 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 22 F C 2.525 178.148 175.800 -0.295 0.000 1.112 22 F CA 1.768 59.609 58.000 -0.266 0.000 1.212 22 F CB -0.394 38.383 39.000 -0.372 0.000 0.975 22 F HN 0.303 nan 8.300 nan 0.000 0.476 23 H N -1.290 117.739 119.070 -0.068 0.000 2.495 23 H HA 0.011 4.567 4.556 -0.000 0.000 0.287 23 H C 2.485 177.772 175.328 -0.068 0.000 1.033 23 H CA 1.184 57.171 56.048 -0.101 0.000 1.307 23 H CB -0.357 29.424 29.762 0.032 0.000 1.401 23 H HN 0.284 nan 8.280 nan 0.000 0.555 24 S N 0.321 116.056 115.700 0.058 0.000 2.406 24 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 24 S C 2.100 176.734 174.600 0.056 0.000 1.020 24 S CA 0.810 59.105 58.200 0.159 0.000 0.965 24 S CB 0.231 63.645 63.200 0.357 0.000 0.798 24 S HN 0.505 nan 8.310 nan 0.000 0.488 25 E N 0.924 121.076 120.200 -0.080 0.000 2.051 25 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 25 E C 2.153 178.668 176.600 -0.142 0.000 0.991 25 E CA 1.000 57.316 56.400 -0.141 0.000 0.799 25 E CB 0.003 29.551 29.700 -0.252 0.000 0.748 25 E HN 0.369 nan 8.360 nan 0.000 0.449 26 Q N -0.073 119.590 119.800 -0.227 0.000 2.096 26 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 26 Q C 2.199 178.203 176.000 0.007 0.000 0.982 26 Q CA 1.408 57.122 55.803 -0.148 0.000 0.850 26 Q CB -0.353 28.278 28.738 -0.178 0.000 0.901 26 Q HN 0.361 nan 8.270 nan 0.000 0.422 27 A N 1.163 124.006 122.820 0.038 0.000 1.877 27 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 27 A C 2.187 179.837 177.584 0.110 0.000 1.186 27 A CA 1.088 53.180 52.037 0.092 0.000 0.620 27 A CB -0.711 18.350 19.000 0.102 0.000 0.822 27 A HN 0.289 nan 8.150 nan 0.000 0.443 28 I N -0.204 120.409 120.570 0.071 0.000 2.163 28 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 28 I C 2.996 179.142 176.117 0.049 0.000 1.085 28 I CA 1.178 62.512 61.300 0.057 0.000 1.347 28 I CB -0.391 37.632 38.000 0.037 0.000 1.044 28 I HN 0.389 nan 8.210 nan 0.000 0.408 29 A N 0.001 122.843 122.820 0.038 0.000 1.902 29 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 29 A C 2.261 179.881 177.584 0.060 0.000 1.181 29 A CA 1.543 53.598 52.037 0.031 0.000 0.623 29 A CB -1.134 17.875 19.000 0.015 0.000 0.818 29 A HN 0.516 nan 8.150 nan 0.000 0.443 30 Y N -0.052 120.241 120.300 -0.013 0.000 2.483 30 Y HA 0.109 4.659 4.550 -0.000 0.000 0.291 30 Y C 1.698 177.597 175.900 -0.002 0.000 1.143 30 Y CA 1.305 59.402 58.100 -0.005 0.000 1.289 30 Y CB -0.074 38.380 38.460 -0.009 0.000 0.983 30 Y HN 0.521 nan 8.280 nan 0.000 0.556 31 G N -0.796 108.044 108.800 0.066 0.000 2.168 31 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.197 31 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.197 31 G C 0.282 175.227 174.900 0.073 0.000 0.997 31 G CA 0.115 45.226 45.100 0.018 0.000 0.658 31 G HN 0.310 nan 8.290 nan 0.000 0.513 32 T N 1.203 115.836 114.554 0.133 0.000 2.940 32 T HA 0.274 4.624 4.350 -0.000 0.000 0.309 32 T C 0.865 175.604 174.700 0.065 0.000 1.056 32 T CA 0.370 62.535 62.100 0.108 0.000 1.137 32 T CB 0.994 69.928 68.868 0.110 0.000 0.976 32 T HN 0.223 nan 8.240 nan 0.000 0.547 33 K N 3.357 123.784 120.400 0.046 0.000 2.737 33 K HA 0.132 4.452 4.320 -0.000 0.000 0.251 33 K C 0.024 176.636 176.600 0.020 0.000 1.280 33 K CA -0.260 56.044 56.287 0.029 0.000 1.219 33 K CB -0.023 32.488 32.500 0.020 0.000 1.587 33 K HN 0.366 nan 8.250 nan 0.000 0.279 34 M N 1.944 121.561 119.600 0.027 0.000 2.217 34 M HA -0.015 4.465 4.480 -0.000 0.000 0.352 34 M C 1.150 177.446 176.300 -0.007 0.000 1.376 34 M CA 0.309 55.613 55.300 0.007 0.000 1.107 34 M CB 0.752 33.374 32.600 0.037 0.000 1.723 34 M HN 0.180 nan 8.290 nan 0.000 0.461 35 V N 0.788 120.681 119.914 -0.036 0.000 3.528 35 V HA 0.704 4.824 4.120 -0.000 0.000 0.294 35 V C 0.550 176.643 176.094 -0.000 0.000 1.404 35 V CA 0.551 62.846 62.300 -0.009 0.000 1.065 35 V CB 0.068 31.887 31.823 -0.006 0.000 0.904 35 V HN 0.959 nan 8.190 nan 0.000 0.435 36 G N -1.423 107.306 108.800 -0.117 0.000 2.339 36 G HA2 0.531 4.491 3.960 -0.000 0.000 0.302 36 G HA3 0.531 4.491 3.960 -0.000 0.000 0.302 36 G C -0.614 174.003 174.900 -0.471 0.000 1.425 36 G CA -0.018 45.002 45.100 -0.135 0.000 0.899 36 G HN 0.977 nan 8.290 nan 0.000 0.619 37 G N -1.835 106.680 108.800 -0.475 0.000 2.658 37 G HA2 0.802 4.762 3.960 -0.000 0.000 0.292 37 G HA3 0.802 4.762 3.960 -0.000 0.000 0.292 37 G C -1.470 173.531 174.900 0.167 0.000 1.320 37 G CA -0.547 44.309 45.100 -0.407 0.000 0.933 37 G HN 1.368 nan 8.290 nan 0.000 0.476 38 V N 0.169 120.193 119.914 0.184 0.000 2.531 38 V HA 0.715 4.835 4.120 -0.000 0.000 0.301 38 V C -0.416 175.780 176.094 0.170 0.000 1.034 38 V CA -0.526 61.891 62.300 0.195 0.000 0.865 38 V CB 1.823 33.715 31.823 0.116 0.000 0.995 38 V HN 0.783 nan 8.190 nan 0.000 0.424 39 T N 6.343 120.980 114.554 0.138 0.000 3.187 39 T HA 0.325 4.675 4.350 -0.000 0.000 0.328 39 T C -2.876 171.848 174.700 0.039 0.000 0.951 39 T CA -1.015 61.130 62.100 0.075 0.000 1.049 39 T CB 1.830 70.732 68.868 0.057 0.000 1.015 39 T HN 0.334 nan 8.240 nan 0.000 0.461 40 P HA 0.206 nan 4.420 nan 0.000 0.258 40 P C 1.108 178.399 177.300 -0.015 0.000 1.172 40 P CA 1.357 64.457 63.100 0.000 0.000 0.762 40 P CB 0.223 31.907 31.700 -0.027 0.000 0.764 41 G N 3.162 111.959 108.800 -0.005 0.000 2.213 41 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 41 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 41 G C 0.695 175.585 174.900 -0.016 0.000 0.991 41 G CA -0.099 44.992 45.100 -0.015 0.000 0.629 41 G HN 0.540 nan 8.290 nan 0.000 0.517 42 K N 0.698 121.091 120.400 -0.010 0.000 2.478 42 K HA 0.381 4.701 4.320 -0.000 0.000 0.205 42 K C 1.321 177.910 176.600 -0.019 0.000 1.033 42 K CA 0.110 56.385 56.287 -0.020 0.000 1.091 42 K CB 1.098 33.579 32.500 -0.031 0.000 0.844 42 K HN 0.392 nan 8.250 nan 0.000 0.507 43 G N -0.123 108.672 108.800 -0.008 0.000 2.554 43 G HA2 0.305 4.265 3.960 -0.000 0.000 0.238 43 G HA3 0.305 4.265 3.960 -0.000 0.000 0.238 43 G C 0.948 175.807 174.900 -0.069 0.000 1.259 43 G CA 0.538 45.619 45.100 -0.031 0.000 0.843 43 G HN 0.322 nan 8.290 nan 0.000 0.582 44 G N -0.094 108.620 108.800 -0.143 0.000 2.195 44 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 44 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 44 G C 0.724 175.562 174.900 -0.104 0.000 0.984 44 G CA 1.281 46.309 45.100 -0.121 0.000 0.633 44 G HN 1.759 nan 8.290 nan 0.000 0.525 45 T N -1.406 113.093 114.554 -0.092 0.000 2.910 45 T HA 0.763 5.113 4.350 -0.000 0.000 0.279 45 T C 0.177 174.854 174.700 -0.039 0.000 0.989 45 T CA 0.542 62.611 62.100 -0.051 0.000 0.968 45 T CB 2.016 70.866 68.868 -0.029 0.000 1.135 45 T HN 1.401 nan 8.240 nan 0.000 0.562 46 T N -1.169 113.393 114.554 0.014 0.000 2.876 46 T HA 0.602 4.952 4.350 -0.000 0.000 0.289 46 T C -1.344 173.443 174.700 0.146 0.000 1.014 46 T CA -0.750 61.390 62.100 0.067 0.000 0.986 46 T CB 1.435 70.323 68.868 0.035 0.000 1.021 46 T HN 1.044 nan 8.240 nan 0.000 0.458 47 H N 2.352 121.469 119.070 0.079 0.000 2.856 47 H HA 0.517 5.073 4.556 -0.000 0.000 0.355 47 H C 0.340 175.690 175.328 0.037 0.000 1.079 47 H CA -1.122 54.909 56.048 -0.028 0.000 1.240 47 H CB 0.880 30.512 29.762 -0.217 0.000 1.701 47 H HN 0.879 nan 8.280 nan 0.000 0.527 48 L N 4.380 125.374 121.223 -0.382 0.000 3.843 48 L HA -0.289 4.051 4.340 -0.000 0.000 0.411 48 L C 1.191 178.049 176.870 -0.020 0.000 1.205 48 L CA 0.918 55.611 54.840 -0.245 0.000 0.945 48 L CB -1.666 40.239 42.059 -0.257 0.000 1.929 48 L HN 1.136 nan 8.230 nan 0.000 0.934 49 G N -1.067 107.736 108.800 0.004 0.000 2.189 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.267 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.267 49 G C 0.158 175.104 174.900 0.077 0.000 0.975 49 G CA 0.734 45.855 45.100 0.034 0.000 0.644 49 G HN 0.373 nan 8.290 nan 0.000 0.537 50 L N 1.191 122.505 121.223 0.151 0.000 2.322 50 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 50 L C -1.902 175.067 176.870 0.166 0.000 1.012 50 L CA -2.679 52.260 54.840 0.163 0.000 0.815 50 L CB 2.134 44.309 42.059 0.193 0.000 1.295 50 L HN -0.120 nan 8.230 nan 0.000 0.438 51 P HA 0.141 nan 4.420 nan 0.000 0.280 51 P C -0.993 176.214 177.300 -0.156 0.000 1.244 51 P CA -0.181 62.851 63.100 -0.113 0.000 0.784 51 P CB 1.553 33.130 31.700 -0.206 0.000 0.913 52 V N 4.378 124.144 119.914 -0.248 0.000 2.483 52 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 52 V C 0.101 175.960 176.094 -0.391 0.000 1.035 52 V CA -0.251 62.004 62.300 -0.075 0.000 0.896 52 V CB 0.716 32.589 31.823 0.083 0.000 0.986 52 V HN 0.394 nan 8.190 nan 0.000 0.447 53 F N 1.624 121.606 119.950 0.054 0.000 2.598 53 F HA 0.538 5.065 4.527 -0.000 0.000 0.327 53 F C 1.218 177.032 175.800 0.023 0.000 1.057 53 F CA -0.947 57.070 58.000 0.027 0.000 0.957 53 F CB 1.334 40.340 39.000 0.009 0.000 1.278 53 F HN 0.289 nan 8.300 nan 0.000 0.484 54 N N -0.580 118.244 118.700 0.208 0.000 2.395 54 N HA 0.004 4.744 4.740 -0.000 0.000 0.175 54 N C 0.149 175.716 175.510 0.095 0.000 1.029 54 N CA 0.858 53.975 53.050 0.111 0.000 0.897 54 N CB 0.246 38.775 38.487 0.070 0.000 0.991 54 N HN 0.744 nan 8.380 nan 0.000 0.441 55 T N -3.720 110.900 114.554 0.111 0.000 2.903 55 T HA 0.369 4.719 4.350 -0.000 0.000 0.299 55 T C 1.187 175.895 174.700 0.014 0.000 1.093 55 T CA -0.754 61.377 62.100 0.052 0.000 1.002 55 T CB 1.701 70.587 68.868 0.030 0.000 1.127 55 T HN -0.262 nan 8.240 nan 0.000 0.488 56 V N 1.643 121.548 119.914 -0.015 0.000 2.407 56 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 56 V C 2.957 178.983 176.094 -0.112 0.000 1.055 56 V CA 2.139 64.401 62.300 -0.065 0.000 1.049 56 V CB -0.917 30.880 31.823 -0.044 0.000 0.662 56 V HN 0.953 nan 8.190 nan 0.000 0.455 57 R N 0.024 120.479 120.500 -0.075 0.000 2.073 57 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 57 R C 2.350 178.579 176.300 -0.119 0.000 1.134 57 R CA 1.954 58.006 56.100 -0.080 0.000 0.952 57 R CB -0.174 30.100 30.300 -0.042 0.000 0.850 57 R HN 0.644 nan 8.270 nan 0.000 0.433 58 E N -0.183 119.957 120.200 -0.100 0.000 2.077 58 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 58 E C 1.980 178.311 176.600 -0.449 0.000 0.989 58 E CA 1.210 57.548 56.400 -0.104 0.000 0.800 58 E CB -0.159 29.602 29.700 0.101 0.000 0.746 58 E HN 0.442 nan 8.360 nan 0.000 0.452 59 A N 1.059 123.416 122.820 -0.773 0.000 1.902 59 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 59 A C 2.528 179.694 177.584 -0.697 0.000 1.181 59 A CA 1.303 52.493 52.037 -1.412 0.000 0.623 59 A CB -0.686 17.783 19.000 -0.884 0.000 0.818 59 A HN 0.122 nan 8.150 nan 0.000 0.443 60 V N -0.226 119.461 119.914 -0.378 0.000 2.358 60 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 60 V C 3.050 179.035 176.094 -0.180 0.000 1.047 60 V CA 1.808 63.973 62.300 -0.225 0.000 1.035 60 V CB -1.200 30.535 31.823 -0.146 0.000 0.658 60 V HN 0.615 nan 8.190 nan 0.000 0.452 61 A N -0.108 122.611 122.820 -0.168 0.000 1.940 61 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 61 A C 2.298 179.832 177.584 -0.083 0.000 1.176 61 A CA 2.223 54.200 52.037 -0.100 0.000 0.631 61 A CB -0.554 18.405 19.000 -0.068 0.000 0.814 61 A HN 0.589 nan 8.150 nan 0.000 0.446 62 A N -1.315 121.426 122.820 -0.131 0.000 2.030 62 A HA 0.157 4.477 4.320 -0.000 0.000 0.215 62 A C 2.139 179.706 177.584 -0.028 0.000 1.164 62 A CA 1.918 53.936 52.037 -0.031 0.000 0.697 62 A CB -0.423 18.643 19.000 0.110 0.000 0.827 62 A HN 0.758 nan 8.150 nan 0.000 0.457 63 T N -6.046 108.445 114.554 -0.105 0.000 2.959 63 T HA 0.405 4.755 4.350 -0.000 0.000 0.254 63 T C 1.384 176.047 174.700 -0.060 0.000 1.003 63 T CA 1.164 63.229 62.100 -0.059 0.000 0.950 63 T CB 0.189 69.014 68.868 -0.071 0.000 1.090 63 T HN 1.610 nan 8.240 nan 0.000 0.503 64 G N 1.980 110.731 108.800 -0.081 0.000 2.168 64 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.257 64 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.257 64 G C 0.401 175.264 174.900 -0.062 0.000 0.997 64 G CA 0.128 45.191 45.100 -0.062 0.000 0.708 64 G HN 1.290 nan 8.290 nan 0.000 0.520 65 A N -0.358 122.413 122.820 -0.081 0.000 2.520 65 A HA 0.604 4.924 4.320 -0.000 0.000 0.235 65 A C 1.548 179.094 177.584 -0.063 0.000 1.065 65 A CA 1.629 53.623 52.037 -0.071 0.000 0.764 65 A CB 0.278 19.224 19.000 -0.091 0.000 1.002 65 A HN 1.579 nan 8.150 nan 0.000 0.502 66 T N -1.611 112.914 114.554 -0.049 0.000 3.003 66 T HA 0.568 4.918 4.350 -0.000 0.000 0.261 66 T C 0.356 175.030 174.700 -0.043 0.000 1.003 66 T CA 0.569 62.643 62.100 -0.044 0.000 0.917 66 T CB 0.023 68.870 68.868 -0.034 0.000 1.084 66 T HN 1.502 nan 8.240 nan 0.000 0.522 67 A N 0.716 123.510 122.820 -0.043 0.000 2.401 67 A HA 0.840 5.160 4.320 -0.000 0.000 0.310 67 A C -0.556 177.002 177.584 -0.043 0.000 1.075 67 A CA -0.774 51.239 52.037 -0.040 0.000 0.746 67 A CB 2.013 20.994 19.000 -0.031 0.000 1.277 67 A HN 0.254 nan 8.150 nan 0.000 0.425 68 S N 0.401 116.076 115.700 -0.042 0.000 2.571 68 S HA 0.561 5.031 4.470 -0.000 0.000 0.284 68 S C -1.419 173.157 174.600 -0.041 0.000 1.128 68 S CA -0.415 57.763 58.200 -0.038 0.000 0.970 68 S CB 1.397 64.574 63.200 -0.039 0.000 1.039 68 S HN 1.743 nan 8.310 nan 0.000 0.485 69 V N 6.855 126.754 119.914 -0.026 0.000 2.427 69 V HA 0.633 4.753 4.120 -0.000 0.000 0.286 69 V C -0.756 175.283 176.094 -0.092 0.000 1.034 69 V CA -0.672 61.580 62.300 -0.079 0.000 0.893 69 V CB 1.062 32.864 31.823 -0.035 0.000 0.982 69 V HN 0.876 nan 8.190 nan 0.000 0.452 70 I N 7.266 127.716 120.570 -0.199 0.000 2.354 70 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 70 I C -0.927 175.026 176.117 -0.272 0.000 0.989 70 I CA -0.313 60.908 61.300 -0.132 0.000 1.188 70 I CB 1.394 39.352 38.000 -0.070 0.000 1.342 70 I HN 0.654 nan 8.210 nan 0.000 0.457 71 Y N 5.070 125.425 120.300 0.091 0.000 2.713 71 Y HA 0.312 4.862 4.550 -0.000 0.000 0.269 71 Y C 0.018 175.982 175.900 0.107 0.000 1.106 71 Y CA -0.376 57.786 58.100 0.103 0.000 1.174 71 Y CB 0.754 39.299 38.460 0.141 0.000 1.186 71 Y HN 0.213 nan 8.280 nan 0.000 0.555 72 V N 3.877 123.904 119.914 0.189 0.000 2.509 72 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 72 V C -1.943 174.264 176.094 0.188 0.000 1.047 72 V CA -2.161 60.256 62.300 0.195 0.000 0.952 72 V CB 1.196 33.127 31.823 0.180 0.000 0.988 72 V HN 0.104 nan 8.190 nan 0.000 0.469 73 P HA 0.061 nan 4.420 nan 0.000 0.268 73 P C 0.705 178.045 177.300 0.068 0.000 1.205 73 P CA 0.207 63.402 63.100 0.158 0.000 0.771 73 P CB 0.890 32.707 31.700 0.196 0.000 0.858 74 A N 5.735 128.548 122.820 -0.012 0.000 1.923 74 A HA -0.216 4.104 4.320 -0.000 0.000 0.222 74 A C -0.359 177.118 177.584 -0.179 0.000 1.258 74 A CA 2.464 54.457 52.037 -0.073 0.000 0.670 74 A CB -2.766 16.190 19.000 -0.073 0.000 0.834 74 A HN 0.479 nan 8.150 nan 0.000 0.470 75 P HA -0.148 nan 4.420 nan 0.000 0.218 75 P C 0.509 177.414 177.300 -0.659 0.000 1.146 75 P CA 1.268 63.988 63.100 -0.633 0.000 0.820 75 P CB -0.157 30.933 31.700 -1.016 0.000 0.778 76 F N -3.977 115.979 119.950 0.010 0.000 2.661 76 F HA 0.197 4.723 4.527 -0.000 0.000 0.306 76 F C 1.853 177.658 175.800 0.008 0.000 1.094 76 F CA -0.368 57.638 58.000 0.011 0.000 1.254 76 F CB -1.284 37.726 39.000 0.018 0.000 1.040 76 F HN -0.093 nan 8.300 nan 0.000 0.562 77 C N 0.448 119.809 119.300 0.102 0.000 2.446 77 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 77 C C 2.923 177.937 174.990 0.041 0.000 1.275 77 C CA 1.014 60.070 59.018 0.065 0.000 1.727 77 C CB -0.612 27.140 27.740 0.021 0.000 2.010 77 C HN 0.522 nan 8.230 nan 0.000 0.486 78 K N 0.834 121.247 120.400 0.022 0.000 2.113 78 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 78 K C 1.576 178.194 176.600 0.030 0.000 1.047 78 K CA 2.307 58.602 56.287 0.013 0.000 0.928 78 K CB -0.327 32.174 32.500 0.002 0.000 0.716 78 K HN 0.473 nan 8.250 nan 0.000 0.446 79 D N -0.138 120.299 120.400 0.061 0.000 2.103 79 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 79 D C 1.885 178.217 176.300 0.053 0.000 0.978 79 D CA 1.831 55.871 54.000 0.066 0.000 0.829 79 D CB -0.027 40.838 40.800 0.109 0.000 0.981 79 D HN 0.298 nan 8.370 nan 0.000 0.464 80 S N -0.526 115.214 115.700 0.067 0.000 2.428 80 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 80 S C 2.263 176.876 174.600 0.023 0.000 1.014 80 S CA 0.386 58.614 58.200 0.048 0.000 0.957 80 S CB -0.525 62.715 63.200 0.065 0.000 0.784 80 S HN 0.347 nan 8.310 nan 0.000 0.499 81 I N 1.269 121.848 120.570 0.016 0.000 2.286 81 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 81 I C 2.261 178.374 176.117 -0.007 0.000 1.104 81 I CA 1.011 62.309 61.300 -0.004 0.000 1.397 81 I CB -0.335 37.657 38.000 -0.012 0.000 1.072 81 I HN 0.264 nan 8.210 nan 0.000 0.417 82 L N 0.349 121.572 121.223 -0.001 0.000 2.201 82 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 82 L C 2.524 179.391 176.870 -0.004 0.000 1.105 82 L CA 1.099 55.937 54.840 -0.004 0.000 0.775 82 L CB -0.483 41.576 42.059 0.001 0.000 0.913 82 L HN 0.325 nan 8.230 nan 0.000 0.440 83 E N 0.476 120.676 120.200 0.001 0.000 2.072 83 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 83 E C 2.247 178.839 176.600 -0.013 0.000 0.982 83 E CA 1.051 57.450 56.400 -0.002 0.000 0.803 83 E CB 0.100 29.803 29.700 0.006 0.000 0.755 83 E HN 0.454 nan 8.360 nan 0.000 0.453 84 A N 1.319 124.131 122.820 -0.015 0.000 1.877 84 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 84 A C 2.152 179.719 177.584 -0.029 0.000 1.186 84 A CA 1.136 53.158 52.037 -0.026 0.000 0.620 84 A CB -0.640 18.344 19.000 -0.026 0.000 0.822 84 A HN 0.291 nan 8.150 nan 0.000 0.443 85 I N -0.245 120.310 120.570 -0.025 0.000 2.208 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 85 I C 2.281 178.382 176.117 -0.025 0.000 1.097 85 I CA 2.096 63.380 61.300 -0.027 0.000 1.363 85 I CB -0.436 37.550 38.000 -0.024 0.000 1.051 85 I HN 0.421 nan 8.210 nan 0.000 0.413 86 D N 0.840 121.227 120.400 -0.022 0.000 2.144 86 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 86 D C 2.087 178.371 176.300 -0.026 0.000 0.978 86 D CA 1.217 55.205 54.000 -0.021 0.000 0.833 86 D CB 0.110 40.901 40.800 -0.015 0.000 0.961 86 D HN 0.289 nan 8.370 nan 0.000 0.470 87 A N -0.909 121.892 122.820 -0.031 0.000 2.119 87 A HA 0.349 4.669 4.320 -0.000 0.000 0.217 87 A C 1.954 179.511 177.584 -0.046 0.000 1.153 87 A CA 1.387 53.399 52.037 -0.042 0.000 0.692 87 A CB -0.410 18.559 19.000 -0.052 0.000 0.799 87 A HN 0.504 nan 8.150 nan 0.000 0.458 88 G N -1.736 107.040 108.800 -0.040 0.000 2.192 88 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.193 88 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.193 88 G C 0.097 174.971 174.900 -0.043 0.000 0.999 88 G CA -0.087 44.989 45.100 -0.040 0.000 0.659 88 G HN 0.250 nan 8.290 nan 0.000 0.503 89 I N 0.755 121.297 120.570 -0.047 0.000 2.872 89 I HA 0.094 4.264 4.170 -0.000 0.000 0.291 89 I C 1.453 177.545 176.117 -0.042 0.000 1.216 89 I CA 1.129 62.401 61.300 -0.047 0.000 1.424 89 I CB 1.025 38.996 38.000 -0.048 0.000 1.351 89 I HN 0.245 nan 8.210 nan 0.000 0.592 90 K N 4.012 124.387 120.400 -0.041 0.000 2.399 90 K HA 0.210 4.530 4.320 -0.000 0.000 0.196 90 K C -0.335 176.239 176.600 -0.043 0.000 1.103 90 K CA 0.061 56.324 56.287 -0.040 0.000 0.986 90 K CB 0.374 32.852 32.500 -0.036 0.000 0.952 90 K HN 0.320 nan 8.250 nan 0.000 0.541 91 L N 1.433 122.629 121.223 -0.044 0.000 2.376 91 L HA 0.510 4.850 4.340 -0.000 0.000 0.275 91 L C -1.629 175.211 176.870 -0.050 0.000 0.987 91 L CA -0.660 54.151 54.840 -0.048 0.000 0.828 91 L CB 1.318 43.350 42.059 -0.044 0.000 1.249 91 L HN -0.017 nan 8.230 nan 0.000 0.409 92 I N 6.041 126.578 120.570 -0.056 0.000 2.436 92 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 92 I C -0.847 175.227 176.117 -0.072 0.000 1.010 92 I CA -0.665 60.599 61.300 -0.059 0.000 1.098 92 I CB 1.963 39.930 38.000 -0.055 0.000 1.266 92 I HN 0.387 nan 8.210 nan 0.000 0.434 93 I N 5.139 125.660 120.570 -0.083 0.000 2.390 93 I HA 0.243 4.413 4.170 -0.000 0.000 0.283 93 I C -0.133 175.899 176.117 -0.141 0.000 1.016 93 I CA -0.271 60.966 61.300 -0.104 0.000 1.151 93 I CB 1.290 39.229 38.000 -0.102 0.000 1.293 93 I HN 0.483 nan 8.210 nan 0.000 0.458 94 T N 6.748 121.224 114.554 -0.131 0.000 2.781 94 T HA 0.356 4.706 4.350 -0.000 0.000 0.305 94 T C 1.673 176.276 174.700 -0.162 0.000 1.001 94 T CA -0.351 61.662 62.100 -0.144 0.000 0.950 94 T CB 1.360 70.171 68.868 -0.095 0.000 0.955 94 T HN 0.247 nan 8.240 nan 0.000 0.471 95 I N 1.650 122.070 120.570 -0.249 0.000 2.617 95 I HA -0.031 4.139 4.170 -0.000 0.000 0.256 95 I C 1.520 177.575 176.117 -0.104 0.000 1.167 95 I CA 0.601 61.772 61.300 -0.214 0.000 1.469 95 I CB -1.320 36.449 38.000 -0.385 0.000 1.098 95 I HN 0.479 nan 8.210 nan 0.000 0.436 96 T N 3.345 117.849 114.554 -0.084 0.000 2.923 96 T HA -0.077 4.273 4.350 -0.000 0.000 0.304 96 T C 0.534 175.221 174.700 -0.022 0.000 1.044 96 T CA 0.435 62.523 62.100 -0.019 0.000 1.141 96 T CB 0.812 69.677 68.868 -0.005 0.000 1.023 96 T HN 0.179 nan 8.240 nan 0.000 0.533 97 E N 0.905 121.102 120.200 -0.004 0.000 2.212 97 E HA 0.491 4.841 4.350 -0.000 0.000 0.268 97 E C 0.693 177.285 176.600 -0.013 0.000 0.902 97 E CA -0.095 56.298 56.400 -0.013 0.000 0.779 97 E CB 1.407 31.105 29.700 -0.004 0.000 1.172 97 E HN 0.857 nan 8.360 nan 0.000 0.409 98 G N 3.944 112.730 108.800 -0.023 0.000 2.163 98 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 98 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 98 G C 0.320 175.197 174.900 -0.039 0.000 0.991 98 G CA 0.013 45.096 45.100 -0.028 0.000 0.653 98 G HN 0.479 nan 8.290 nan 0.000 0.518 99 I N 2.044 122.590 120.570 -0.040 0.000 2.588 99 I HA 0.216 4.386 4.170 -0.000 0.000 0.283 99 I C -1.497 174.593 176.117 -0.045 0.000 1.119 99 I CA -1.685 59.587 61.300 -0.046 0.000 1.419 99 I CB 0.711 38.687 38.000 -0.041 0.000 1.394 99 I HN -0.096 nan 8.210 nan 0.000 0.562 100 P HA 0.036 nan 4.420 nan 0.000 0.265 100 P C 0.629 177.907 177.300 -0.038 0.000 1.193 100 P CA 0.061 63.135 63.100 -0.043 0.000 0.765 100 P CB 0.570 32.242 31.700 -0.046 0.000 0.823 101 T N 2.414 116.947 114.554 -0.034 0.000 2.652 101 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 101 T C 1.702 176.384 174.700 -0.031 0.000 1.039 101 T CA 1.301 63.381 62.100 -0.033 0.000 1.153 101 T CB -0.642 68.208 68.868 -0.030 0.000 0.863 101 T HN 0.333 nan 8.240 nan 0.000 0.428 102 L N 0.831 122.037 121.223 -0.028 0.000 2.261 102 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 102 L C 2.363 179.217 176.870 -0.026 0.000 1.114 102 L CA 1.003 55.828 54.840 -0.025 0.000 0.777 102 L CB -0.560 41.486 42.059 -0.023 0.000 0.910 102 L HN 0.200 nan 8.230 nan 0.000 0.440 103 D N -0.559 119.824 120.400 -0.029 0.000 2.123 103 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 103 D C 2.276 178.559 176.300 -0.028 0.000 0.976 103 D CA 1.006 54.989 54.000 -0.028 0.000 0.831 103 D CB 0.047 40.828 40.800 -0.032 0.000 0.974 103 D HN 0.122 nan 8.370 nan 0.000 0.469 104 M N 0.388 119.968 119.600 -0.033 0.000 2.229 104 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 104 M C 2.273 178.551 176.300 -0.035 0.000 1.063 104 M CA 0.566 55.844 55.300 -0.037 0.000 1.114 104 M CB -0.817 31.758 32.600 -0.043 0.000 1.387 104 M HN 0.081 nan 8.290 nan 0.000 0.420 105 L N -0.363 120.841 121.223 -0.032 0.000 2.012 105 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 105 L C 2.198 179.051 176.870 -0.027 0.000 1.073 105 L CA 1.530 56.352 54.840 -0.029 0.000 0.748 105 L CB -0.376 41.668 42.059 -0.026 0.000 0.891 105 L HN 0.248 nan 8.230 nan 0.000 0.431 106 T N -1.162 113.378 114.554 -0.024 0.000 2.770 106 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 106 T C 1.879 176.565 174.700 -0.023 0.000 1.039 106 T CA 1.386 63.474 62.100 -0.021 0.000 1.142 106 T CB -0.154 68.703 68.868 -0.017 0.000 0.868 106 T HN 0.143 nan 8.240 nan 0.000 0.435 107 V N 1.795 121.694 119.914 -0.025 0.000 2.332 107 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 107 V C 2.522 178.597 176.094 -0.032 0.000 1.055 107 V CA 1.793 64.078 62.300 -0.027 0.000 1.038 107 V CB -0.515 31.292 31.823 -0.028 0.000 0.651 107 V HN 0.346 nan 8.190 nan 0.000 0.450 108 K N 0.315 120.693 120.400 -0.036 0.000 2.063 108 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 108 K C 1.854 178.433 176.600 -0.036 0.000 1.048 108 K CA 1.868 58.130 56.287 -0.040 0.000 0.928 108 K CB -0.785 31.689 32.500 -0.044 0.000 0.713 108 K HN 0.280 nan 8.250 nan 0.000 0.442 109 V N 0.951 120.847 119.914 -0.030 0.000 2.343 109 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 109 V C 2.363 178.442 176.094 -0.026 0.000 1.051 109 V CA 2.142 64.426 62.300 -0.027 0.000 1.036 109 V CB -0.540 31.269 31.823 -0.022 0.000 0.654 109 V HN 0.374 nan 8.190 nan 0.000 0.451 110 K N 0.326 120.712 120.400 -0.025 0.000 2.057 110 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 110 K C 1.921 178.504 176.600 -0.027 0.000 1.049 110 K CA 1.600 57.873 56.287 -0.023 0.000 0.931 110 K CB -0.602 31.886 32.500 -0.021 0.000 0.714 110 K HN 0.388 nan 8.250 nan 0.000 0.440 111 L N 0.620 121.824 121.223 -0.032 0.000 1.989 111 L HA -0.264 4.076 4.340 -0.000 0.000 0.211 111 L C 1.969 178.817 176.870 -0.037 0.000 1.071 111 L CA 1.733 56.551 54.840 -0.037 0.000 0.749 111 L CB -0.592 41.441 42.059 -0.044 0.000 0.890 111 L HN 0.288 nan 8.230 nan 0.000 0.431 112 D N -0.387 119.991 120.400 -0.037 0.000 2.078 112 D HA -0.243 4.397 4.640 -0.000 0.000 0.193 112 D C 1.984 178.266 176.300 -0.031 0.000 0.990 112 D CA 1.372 55.350 54.000 -0.036 0.000 0.827 112 D CB -0.297 40.481 40.800 -0.036 0.000 0.975 112 D HN 0.361 nan 8.370 nan 0.000 0.451 113 E N 0.616 120.800 120.200 -0.027 0.000 2.130 113 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 113 E C 1.610 178.197 176.600 -0.023 0.000 0.998 113 E CA 1.371 57.757 56.400 -0.023 0.000 0.806 113 E CB -0.027 29.661 29.700 -0.020 0.000 0.738 113 E HN 0.182 nan 8.360 nan 0.000 0.459 114 A N -0.073 122.733 122.820 -0.025 0.000 2.218 114 A HA 0.265 4.585 4.320 -0.000 0.000 0.209 114 A C 1.569 179.136 177.584 -0.027 0.000 1.168 114 A CA 0.898 52.921 52.037 -0.025 0.000 0.804 114 A CB -0.184 18.802 19.000 -0.025 0.000 0.834 114 A HN 0.465 nan 8.150 nan 0.000 0.482 115 G N -0.799 107.983 108.800 -0.030 0.000 2.246 115 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.273 115 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.273 115 G C -0.059 174.820 174.900 -0.035 0.000 1.055 115 G CA 0.315 45.396 45.100 -0.032 0.000 0.851 115 G HN 0.846 nan 8.290 nan 0.000 0.500 116 V N -0.415 119.476 119.914 -0.038 0.000 2.581 116 V HA 0.727 4.847 4.120 -0.000 0.000 0.303 116 V C 0.537 176.602 176.094 -0.048 0.000 1.041 116 V CA -0.991 61.284 62.300 -0.041 0.000 0.907 116 V CB 1.914 33.714 31.823 -0.039 0.000 0.994 116 V HN 0.547 nan 8.190 nan 0.000 0.442 117 R N 3.951 124.420 120.500 -0.052 0.000 2.294 117 R HA 0.720 5.060 4.340 -0.000 0.000 0.319 117 R C -0.815 175.446 176.300 -0.064 0.000 0.984 117 R CA -0.270 55.793 56.100 -0.062 0.000 0.861 117 R CB 1.127 31.388 30.300 -0.065 0.000 1.104 117 R HN 0.808 nan 8.270 nan 0.000 0.451 118 M N 6.040 125.597 119.600 -0.071 0.000 2.327 118 M HA 0.437 4.917 4.480 -0.000 0.000 0.298 118 M C -1.526 174.722 176.300 -0.086 0.000 1.065 118 M CA -0.929 54.327 55.300 -0.074 0.000 0.916 118 M CB 1.440 33.999 32.600 -0.068 0.000 1.630 118 M HN 0.528 nan 8.290 nan 0.000 0.442 119 I N 4.243 124.760 120.570 -0.089 0.000 2.336 119 I HA 0.780 4.950 4.170 -0.000 0.000 0.292 119 I C 0.710 176.768 176.117 -0.098 0.000 0.991 119 I CA 0.218 61.460 61.300 -0.097 0.000 1.227 119 I CB 0.369 38.316 38.000 -0.089 0.000 1.366 119 I HN 0.968 nan 8.210 nan 0.000 0.466 120 G N 8.765 117.503 108.800 -0.105 0.000 2.384 120 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.204 120 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.204 120 G C -3.179 171.664 174.900 -0.094 0.000 1.237 120 G CA -0.798 44.242 45.100 -0.099 0.000 1.060 120 G HN 0.422 nan 8.290 nan 0.000 0.514 121 P HA 0.305 nan 4.420 nan 0.000 0.297 121 P C 0.255 177.510 177.300 -0.075 0.000 1.303 121 P CA 0.465 63.518 63.100 -0.078 0.000 0.753 121 P CB 0.428 32.090 31.700 -0.064 0.000 1.281 122 N N -2.290 116.370 118.700 -0.067 0.000 2.746 122 N HA -0.140 4.600 4.740 -0.000 0.000 0.250 122 N C -1.070 174.403 175.510 -0.062 0.000 1.055 122 N CA 1.115 54.132 53.050 -0.056 0.000 0.699 122 N CB -1.788 36.669 38.487 -0.051 0.000 0.919 122 N HN 0.688 nan 8.380 nan 0.000 0.548 123 T N -1.030 113.483 114.554 -0.068 0.000 2.906 123 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 123 T C -2.015 172.654 174.700 -0.051 0.000 1.075 123 T CA -1.265 60.796 62.100 -0.065 0.000 1.005 123 T CB 1.766 70.588 68.868 -0.075 0.000 1.136 123 T HN -0.000 nan 8.240 nan 0.000 0.498 124 P HA 0.291 nan 4.420 nan 0.000 0.231 124 P C 0.860 178.161 177.300 0.001 0.000 1.168 124 P CA 0.896 64.002 63.100 0.010 0.000 0.779 124 P CB -0.007 31.724 31.700 0.052 0.000 0.844 125 G N -1.350 107.437 108.800 -0.022 0.000 2.297 125 G HA2 0.057 4.017 3.960 -0.000 0.000 0.209 125 G HA3 0.057 4.017 3.960 -0.000 0.000 0.209 125 G C -1.748 173.140 174.900 -0.019 0.000 1.267 125 G CA -0.422 44.657 45.100 -0.036 0.000 1.127 125 G HN 0.053 nan 8.290 nan 0.000 0.498 126 V N 0.612 120.509 119.914 -0.027 0.000 2.888 126 V HA 0.834 4.954 4.120 -0.000 0.000 0.309 126 V C -0.358 175.712 176.094 -0.040 0.000 1.114 126 V CA -0.421 61.870 62.300 -0.015 0.000 0.940 126 V CB 1.863 33.673 31.823 -0.021 0.000 1.021 126 V HN 1.157 nan 8.190 nan 0.000 0.426 127 I N 2.199 122.752 120.570 -0.028 0.000 2.722 127 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 127 I C -0.886 175.228 176.117 -0.006 0.000 1.267 127 I CA 0.034 61.280 61.300 -0.091 0.000 1.036 127 I CB 2.583 40.409 38.000 -0.290 0.000 1.281 127 I HN 0.654 nan 8.210 nan 0.000 0.423 128 T N 7.912 122.480 114.554 0.023 0.000 3.053 128 T HA 0.373 4.723 4.350 -0.000 0.000 0.363 128 T C -2.584 172.187 174.700 0.118 0.000 1.239 128 T CA -1.078 61.072 62.100 0.084 0.000 1.071 128 T CB 0.746 69.666 68.868 0.087 0.000 1.089 128 T HN 0.338 nan 8.240 nan 0.000 0.527 129 P HA 0.051 nan 4.420 nan 0.000 0.259 129 P C 1.190 178.606 177.300 0.193 0.000 1.155 129 P CA 1.388 64.611 63.100 0.205 0.000 0.759 129 P CB 0.197 32.023 31.700 0.211 0.000 0.753 130 G N 2.881 111.810 108.800 0.214 0.000 2.284 130 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.247 130 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.247 130 G C 0.897 175.824 174.900 0.044 0.000 1.012 130 G CA 0.420 45.552 45.100 0.053 0.000 0.618 130 G HN 0.556 nan 8.290 nan 0.000 0.521 131 E N -1.629 118.649 120.200 0.130 0.000 2.288 131 E HA 0.390 4.740 4.350 -0.000 0.000 0.200 131 E C 0.469 177.157 176.600 0.146 0.000 0.880 131 E CA 0.675 57.135 56.400 0.100 0.000 0.971 131 E CB 1.132 30.879 29.700 0.079 0.000 0.954 131 E HN 0.469 nan 8.360 nan 0.000 0.489 132 C N 1.224 120.640 119.300 0.193 0.000 2.985 132 C HA 0.473 4.933 4.460 -0.000 0.000 0.332 132 C C -1.802 173.232 174.990 0.073 0.000 1.164 132 C CA -0.677 58.436 59.018 0.158 0.000 1.347 132 C CB 1.154 28.942 27.740 0.079 0.000 1.764 132 C HN 0.218 nan 8.230 nan 0.000 0.489 133 K N 5.417 125.824 120.400 0.012 0.000 2.507 133 K HA 0.775 5.095 4.320 -0.000 0.000 0.252 133 K C -1.672 174.881 176.600 -0.079 0.000 0.943 133 K CA -0.466 55.700 56.287 -0.202 0.000 0.808 133 K CB 1.009 33.127 32.500 -0.636 0.000 1.142 133 K HN 0.757 nan 8.250 nan 0.000 0.426 134 I N 4.255 124.785 120.570 -0.065 0.000 2.476 134 I HA 0.519 4.689 4.170 -0.000 0.000 0.281 134 I C 0.107 176.217 176.117 -0.012 0.000 1.040 134 I CA -0.450 60.846 61.300 -0.006 0.000 1.094 134 I CB 1.726 39.721 38.000 -0.008 0.000 1.219 134 I HN 0.990 nan 8.210 nan 0.000 0.450 135 G N 5.485 114.310 108.800 0.042 0.000 2.302 135 G HA2 0.055 4.015 3.960 -0.000 0.000 0.264 135 G HA3 0.055 4.015 3.960 -0.000 0.000 0.264 135 G C -0.293 174.609 174.900 0.004 0.000 1.335 135 G CA -0.303 44.809 45.100 0.020 0.000 0.982 135 G HN 0.661 nan 8.290 nan 0.000 0.473 136 I N -1.120 119.411 120.570 -0.064 0.000 4.009 136 I HA 0.384 4.554 4.170 -0.000 0.000 0.331 136 I C 0.536 176.716 176.117 0.106 0.000 1.462 136 I CA -0.280 60.941 61.300 -0.130 0.000 1.117 136 I CB 0.709 38.547 38.000 -0.270 0.000 1.091 136 I HN 0.465 nan 8.210 nan 0.000 0.410 137 Q N 3.451 123.305 119.800 0.091 0.000 2.299 137 Q HA 0.410 4.750 4.340 -0.000 0.000 0.246 137 Q C -2.573 173.377 176.000 -0.082 0.000 0.935 137 Q CA -2.208 53.642 55.803 0.077 0.000 0.887 137 Q CB 0.410 29.261 28.738 0.189 0.000 1.223 137 Q HN 0.154 nan 8.270 nan 0.000 0.439 138 P HA 0.059 nan 4.420 nan 0.000 0.275 138 P C 0.562 177.745 177.300 -0.196 0.000 1.276 138 P CA 0.132 63.093 63.100 -0.232 0.000 0.782 138 P CB 0.536 31.988 31.700 -0.412 0.000 0.851 139 G N 3.713 112.439 108.800 -0.123 0.000 2.422 139 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 139 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 139 G C 1.175 176.194 174.900 0.199 0.000 1.146 139 G CA 0.833 45.907 45.100 -0.043 0.000 0.769 139 G HN 0.700 nan 8.290 nan 0.000 0.547 140 H N 0.455 119.638 119.070 0.189 0.000 2.568 140 H HA 0.076 4.632 4.556 -0.000 0.000 0.281 140 H C 1.930 177.327 175.328 0.116 0.000 1.028 140 H CA 1.041 57.177 56.048 0.147 0.000 1.199 140 H CB -0.505 29.309 29.762 0.087 0.000 1.352 140 H HN 0.533 nan 8.280 nan 0.000 0.605 141 I N -3.027 117.470 120.570 -0.121 0.000 3.956 141 I HA 0.301 4.471 4.170 -0.000 0.000 0.333 141 I C -0.302 175.751 176.117 -0.107 0.000 1.302 141 I CA -0.579 60.655 61.300 -0.110 0.000 1.122 141 I CB -0.040 37.778 38.000 -0.303 0.000 1.013 141 I HN 0.027 nan 8.210 nan 0.000 0.405 142 H N 2.195 121.267 119.070 0.003 0.000 2.495 142 H HA 0.653 5.209 4.556 -0.000 0.000 0.350 142 H C -0.551 174.828 175.328 0.085 0.000 1.202 142 H CA -0.628 55.450 56.048 0.050 0.000 1.322 142 H CB 1.098 30.894 29.762 0.056 0.000 1.544 142 H HN 0.056 nan 8.280 nan 0.000 0.565 143 K N 1.620 122.142 120.400 0.203 0.000 2.565 143 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 143 K C -3.199 173.484 176.600 0.138 0.000 0.956 143 K CA -2.027 54.347 56.287 0.145 0.000 0.809 143 K CB 1.653 34.211 32.500 0.098 0.000 1.267 143 K HN 0.300 nan 8.250 nan 0.000 0.438 144 P HA 0.034 nan 4.420 nan 0.000 0.260 144 P C -0.453 176.906 177.300 0.098 0.000 1.172 144 P CA 0.414 63.577 63.100 0.106 0.000 0.760 144 P CB 0.876 32.626 31.700 0.082 0.000 0.773 145 G N 2.691 111.550 108.800 0.098 0.000 2.677 145 G HA2 0.341 4.301 3.960 -0.000 0.000 0.283 145 G HA3 0.341 4.301 3.960 -0.000 0.000 0.283 145 G C -0.356 174.589 174.900 0.075 0.000 1.221 145 G CA -0.647 44.511 45.100 0.098 0.000 0.851 145 G HN 0.399 nan 8.290 nan 0.000 0.504 146 K N -1.002 119.439 120.400 0.069 0.000 2.373 146 K HA 0.480 4.800 4.320 -0.000 0.000 0.200 146 K C -0.034 176.535 176.600 -0.052 0.000 1.054 146 K CA 0.013 56.309 56.287 0.013 0.000 1.065 146 K CB 1.067 33.572 32.500 0.009 0.000 0.886 146 K HN 0.169 nan 8.250 nan 0.000 0.546 147 V N 2.064 121.954 119.914 -0.039 0.000 2.439 147 V HA 0.442 4.562 4.120 -0.000 0.000 0.282 147 V C 0.410 176.394 176.094 -0.183 0.000 1.039 147 V CA -0.775 61.453 62.300 -0.121 0.000 0.913 147 V CB 1.321 33.106 31.823 -0.065 0.000 0.983 147 V HN 0.345 nan 8.190 nan 0.000 0.460 148 G N 4.713 113.254 108.800 -0.431 0.000 2.356 148 G HA2 0.724 4.684 3.960 -0.000 0.000 0.322 148 G HA3 0.724 4.684 3.960 -0.000 0.000 0.322 148 G C -0.836 173.775 174.900 -0.481 0.000 1.125 148 G CA -0.519 44.115 45.100 -0.778 0.000 0.885 148 G HN 0.615 nan 8.290 nan 0.000 0.467 149 I N 1.396 121.933 120.570 -0.055 0.000 2.509 149 I HA 0.396 4.566 4.170 -0.000 0.000 0.293 149 I C -0.666 175.639 176.117 0.313 0.000 1.020 149 I CA -1.074 60.297 61.300 0.119 0.000 1.088 149 I CB 2.443 40.511 38.000 0.113 0.000 1.267 149 I HN 0.091 nan 8.210 nan 0.000 0.430 150 V N 3.963 124.063 119.914 0.310 0.000 2.443 150 V HA 0.564 4.684 4.120 -0.000 0.000 0.293 150 V C -0.315 175.968 176.094 0.315 0.000 1.021 150 V CA -0.423 62.078 62.300 0.335 0.000 0.848 150 V CB 1.462 33.554 31.823 0.449 0.000 0.998 150 V HN 0.803 nan 8.190 nan 0.000 0.424 151 S N 3.613 119.433 115.700 0.201 0.000 2.564 151 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 151 S C 0.324 174.947 174.600 0.038 0.000 1.124 151 S CA -0.743 57.559 58.200 0.171 0.000 0.869 151 S CB 2.341 65.605 63.200 0.107 0.000 1.105 151 S HN 0.706 nan 8.310 nan 0.000 0.472 152 R N 0.936 121.466 120.500 0.050 0.000 2.300 152 R HA 0.213 4.553 4.340 -0.000 0.000 0.199 152 R C 0.342 176.620 176.300 -0.037 0.000 0.920 152 R CA 0.393 56.464 56.100 -0.050 0.000 1.046 152 R CB 0.275 30.566 30.300 -0.015 0.000 0.984 152 R HN 0.719 nan 8.270 nan 0.000 0.493 153 S N -2.246 113.442 115.700 -0.019 0.000 2.751 153 S HA 0.642 5.112 4.470 -0.000 0.000 0.310 153 S C 0.671 175.210 174.600 -0.102 0.000 1.128 153 S CA -0.714 57.456 58.200 -0.049 0.000 0.931 153 S CB 1.789 64.972 63.200 -0.028 0.000 1.177 153 S HN 0.077 nan 8.310 nan 0.000 0.530 154 G N 0.595 109.302 108.800 -0.155 0.000 2.600 154 G HA2 0.149 4.109 3.960 -0.000 0.000 0.225 154 G HA3 0.149 4.109 3.960 -0.000 0.000 0.225 154 G C 1.382 175.903 174.900 -0.632 0.000 1.623 154 G CA 0.609 45.533 45.100 -0.293 0.000 0.903 154 G HN 0.921 nan 8.290 nan 0.000 0.574 155 T N 0.168 114.398 114.554 -0.540 0.000 2.803 155 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 155 T C 2.347 176.842 174.700 -0.343 0.000 1.052 155 T CA 1.230 62.975 62.100 -0.591 0.000 1.136 155 T CB -0.317 68.484 68.868 -0.112 0.000 0.864 155 T HN 0.099 nan 8.240 nan 0.000 0.467 156 L N 0.958 122.066 121.223 -0.191 0.000 2.127 156 L HA -0.138 4.202 4.340 -0.000 0.000 0.211 156 L C 2.537 179.366 176.870 -0.068 0.000 1.089 156 L CA 1.831 56.631 54.840 -0.066 0.000 0.757 156 L CB -0.985 41.079 42.059 0.009 0.000 0.899 156 L HN 0.365 nan 8.230 nan 0.000 0.434 157 T N -0.832 113.630 114.554 -0.153 0.000 2.788 157 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 157 T C 1.632 176.365 174.700 0.056 0.000 1.044 157 T CA 1.228 63.295 62.100 -0.055 0.000 1.139 157 T CB -0.324 68.504 68.868 -0.067 0.000 0.867 157 T HN 0.318 nan 8.240 nan 0.000 0.454 158 Y N 2.035 122.335 120.300 -0.000 0.000 2.256 158 Y HA -0.058 4.492 4.550 -0.000 0.000 0.288 158 Y C 2.478 178.347 175.900 -0.052 0.000 1.155 158 Y CA -0.122 57.951 58.100 -0.045 0.000 1.203 158 Y CB -0.817 37.627 38.460 -0.027 0.000 0.980 158 Y HN 0.249 nan 8.280 nan 0.000 0.530 159 E N -0.035 120.231 120.200 0.110 0.000 2.051 159 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 159 E C 2.485 179.093 176.600 0.014 0.000 0.991 159 E CA 1.225 57.650 56.400 0.041 0.000 0.799 159 E CB -0.503 29.194 29.700 -0.005 0.000 0.748 159 E HN 0.413 nan 8.360 nan 0.000 0.449 160 A N 1.061 123.888 122.820 0.011 0.000 1.933 160 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 160 A C 2.625 180.214 177.584 0.009 0.000 1.175 160 A CA 1.314 53.353 52.037 0.002 0.000 0.628 160 A CB -0.626 18.386 19.000 0.019 0.000 0.814 160 A HN 0.125 nan 8.150 nan 0.000 0.444 161 V N 0.342 120.261 119.914 0.008 0.000 2.295 161 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 161 V C 2.555 178.610 176.094 -0.064 0.000 1.049 161 V CA 2.403 64.668 62.300 -0.058 0.000 1.024 161 V CB -0.631 31.066 31.823 -0.210 0.000 0.648 161 V HN 0.722 nan 8.190 nan 0.000 0.447 162 K N -0.235 120.141 120.400 -0.041 0.000 2.026 162 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 162 K C 2.255 178.870 176.600 0.026 0.000 1.048 162 K CA 1.925 58.203 56.287 -0.015 0.000 0.929 162 K CB -0.172 32.333 32.500 0.009 0.000 0.713 162 K HN 0.512 nan 8.250 nan 0.000 0.439 163 Q N -0.162 119.657 119.800 0.032 0.000 2.030 163 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 163 Q C 2.140 178.181 176.000 0.068 0.000 0.986 163 Q CA 2.566 58.404 55.803 0.058 0.000 0.843 163 Q CB -0.299 28.425 28.738 -0.023 0.000 0.904 163 Q HN 0.601 nan 8.270 nan 0.000 0.420 164 T N -2.358 112.227 114.554 0.051 0.000 2.881 164 T HA -0.115 4.235 4.350 -0.000 0.000 0.270 164 T C 1.879 176.635 174.700 0.093 0.000 1.068 164 T CA 1.610 63.788 62.100 0.131 0.000 1.131 164 T CB -0.413 68.543 68.868 0.147 0.000 0.871 164 T HN 0.108 nan 8.240 nan 0.000 0.479 165 T N 1.645 116.231 114.554 0.054 0.000 2.851 165 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 165 T C 1.697 176.406 174.700 0.015 0.000 1.043 165 T CA 1.131 63.253 62.100 0.036 0.000 1.140 165 T CB -0.434 68.446 68.868 0.019 0.000 0.872 165 T HN 0.401 nan 8.240 nan 0.000 0.446 166 D N 0.503 120.927 120.400 0.039 0.000 2.097 166 D HA -0.055 4.585 4.640 -0.000 0.000 0.195 166 D C 1.417 177.681 176.300 -0.060 0.000 0.989 166 D CA 1.103 55.113 54.000 0.015 0.000 0.827 166 D CB -0.335 40.503 40.800 0.064 0.000 0.966 166 D HN 0.399 nan 8.370 nan 0.000 0.456 167 Y N 0.287 120.406 120.300 -0.301 0.000 2.632 167 Y HA 0.131 4.681 4.550 -0.000 0.000 0.301 167 Y C 1.998 177.457 175.900 -0.734 0.000 1.172 167 Y CA 0.690 58.439 58.100 -0.585 0.000 1.328 167 Y CB -0.200 37.706 38.460 -0.923 0.000 1.016 167 Y HN 0.105 nan 8.280 nan 0.000 0.529 168 G N -1.233 107.405 108.800 -0.271 0.000 2.212 168 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.266 168 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.266 168 G C 0.981 175.855 174.900 -0.043 0.000 0.978 168 G CA 0.588 45.593 45.100 -0.159 0.000 0.632 168 G HN 0.339 nan 8.290 nan 0.000 0.537 169 F N 1.420 121.423 119.950 0.089 0.000 2.161 169 F HA 0.309 4.836 4.527 -0.000 0.000 0.300 169 F C 2.300 178.124 175.800 0.040 0.000 1.089 169 F CA 1.697 59.730 58.000 0.054 0.000 1.282 169 F CB -1.122 37.898 39.000 0.034 0.000 1.010 169 F HN 1.263 nan 8.300 nan 0.000 0.485 170 G N -0.139 108.788 108.800 0.211 0.000 2.855 170 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.352 170 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.352 170 G C -0.952 174.030 174.900 0.136 0.000 1.415 170 G CA -0.710 44.477 45.100 0.145 0.000 0.871 170 G HN 0.383 nan 8.290 nan 0.000 0.543 171 Q N -0.715 119.158 119.800 0.122 0.000 2.365 171 Q HA 0.697 5.037 4.340 -0.000 0.000 0.269 171 Q C 1.100 177.159 176.000 0.099 0.000 1.061 171 Q CA -0.178 55.688 55.803 0.104 0.000 0.816 171 Q CB 1.997 30.822 28.738 0.146 0.000 1.325 171 Q HN 0.928 nan 8.270 nan 0.000 0.446 172 S N 0.123 115.861 115.700 0.063 0.000 2.327 172 S HA 0.170 4.640 4.470 -0.000 0.000 0.213 172 S C 0.394 175.077 174.600 0.139 0.000 1.032 172 S CA 0.560 58.812 58.200 0.087 0.000 0.960 172 S CB 0.171 63.407 63.200 0.060 0.000 0.900 172 S HN 0.553 nan 8.310 nan 0.000 0.469 173 T N 0.325 114.990 114.554 0.185 0.000 2.982 173 T HA 0.480 4.830 4.350 -0.000 0.000 0.321 173 T C -1.593 173.277 174.700 0.283 0.000 1.229 173 T CA -0.597 61.643 62.100 0.234 0.000 1.044 173 T CB 1.630 70.665 68.868 0.277 0.000 1.184 173 T HN 0.365 nan 8.240 nan 0.000 0.477 174 C N 3.192 122.623 119.300 0.218 0.000 2.281 174 C HA 0.736 5.196 4.460 -0.000 0.000 0.323 174 C C -0.014 175.079 174.990 0.171 0.000 1.270 174 C CA -0.518 58.634 59.018 0.223 0.000 1.559 174 C CB -0.222 27.656 27.740 0.230 0.000 2.239 174 C HN 0.715 nan 8.230 nan 0.000 0.488 175 V N 3.780 123.804 119.914 0.185 0.000 2.409 175 V HA 0.648 4.768 4.120 -0.000 0.000 0.291 175 V C 0.634 176.762 176.094 0.057 0.000 1.020 175 V CA -0.196 62.154 62.300 0.083 0.000 0.848 175 V CB 1.567 33.402 31.823 0.020 0.000 0.990 175 V HN 1.012 nan 8.190 nan 0.000 0.430 176 G N 3.988 112.797 108.800 0.015 0.000 2.356 176 G HA2 0.498 4.458 3.960 -0.000 0.000 0.312 176 G HA3 0.498 4.458 3.960 -0.000 0.000 0.312 176 G C 0.693 175.549 174.900 -0.073 0.000 1.096 176 G CA -0.489 44.601 45.100 -0.017 0.000 0.950 176 G HN 0.944 nan 8.290 nan 0.000 0.428 177 I N 1.201 121.695 120.570 -0.127 0.000 3.564 177 I HA 0.387 4.557 4.170 -0.000 0.000 0.294 177 I C 0.983 176.999 176.117 -0.168 0.000 1.289 177 I CA 0.331 61.520 61.300 -0.184 0.000 1.325 177 I CB -0.562 37.248 38.000 -0.316 0.000 1.039 177 I HN 0.680 nan 8.210 nan 0.000 0.474 178 G N 0.794 109.514 108.800 -0.133 0.000 2.699 178 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.686 178 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.686 178 G C 0.200 175.034 174.900 -0.110 0.000 1.301 178 G CA -0.507 44.527 45.100 -0.110 0.000 0.816 178 G HN 0.500 nan 8.290 nan 0.000 0.595 179 G N -0.293 108.458 108.800 -0.081 0.000 3.434 179 G HA2 0.452 4.411 3.960 -0.000 0.000 0.258 179 G HA3 0.452 4.411 3.960 -0.000 0.000 0.258 179 G C 0.055 174.918 174.900 -0.062 0.000 1.128 179 G CA 0.636 45.696 45.100 -0.068 0.000 0.792 179 G HN 0.671 nan 8.290 nan 0.000 0.539 180 D N 0.338 120.696 120.400 -0.070 0.000 2.312 180 D HA 0.300 4.940 4.640 -0.000 0.000 0.248 180 D C -1.264 174.997 176.300 -0.064 0.000 1.086 180 D CA -1.915 52.048 54.000 -0.061 0.000 0.948 180 D CB 1.766 42.529 40.800 -0.060 0.000 1.162 180 D HN -0.140 nan 8.370 nan 0.000 0.446 181 P HA 0.016 nan 4.420 nan 0.000 0.216 181 P C 0.061 177.329 177.300 -0.053 0.000 1.150 181 P CA 1.048 64.120 63.100 -0.047 0.000 0.837 181 P CB 0.391 32.069 31.700 -0.037 0.000 0.786 182 I N 0.261 120.797 120.570 -0.057 0.000 2.595 182 I HA 0.263 4.433 4.170 -0.000 0.000 0.275 182 I C -2.420 173.654 176.117 -0.072 0.000 1.092 182 I CA -2.352 58.911 61.300 -0.060 0.000 1.145 182 I CB 1.891 39.862 38.000 -0.049 0.000 1.276 182 I HN -0.134 nan 8.210 nan 0.000 0.497 183 P HA 0.166 nan 4.420 nan 0.000 0.276 183 P C 0.850 178.091 177.300 -0.100 0.000 1.252 183 P CA -0.167 62.869 63.100 -0.106 0.000 0.802 183 P CB 1.530 33.143 31.700 -0.146 0.000 1.035 184 G N 0.574 109.315 108.800 -0.099 0.000 2.402 184 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 184 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 184 G C 0.316 175.155 174.900 -0.101 0.000 1.162 184 G CA 0.507 45.553 45.100 -0.090 0.000 0.777 184 G HN 0.561 nan 8.290 nan 0.000 0.539 185 S N -0.132 115.493 115.700 -0.124 0.000 2.548 185 S HA 0.524 4.994 4.470 -0.000 0.000 0.286 185 S C -0.627 173.864 174.600 -0.182 0.000 1.098 185 S CA -0.854 57.263 58.200 -0.139 0.000 0.930 185 S CB 2.059 65.176 63.200 -0.139 0.000 1.070 185 S HN 0.610 nan 8.310 nan 0.000 0.480 186 N N 0.000 118.592 118.700 -0.181 0.000 2.592 186 N HA 0.533 5.273 4.740 -0.000 0.000 0.292 186 N C 0.294 175.683 175.510 -0.201 0.000 1.260 186 N CA -0.934 51.975 53.050 -0.235 0.000 0.910 186 N CB -0.204 38.195 38.487 -0.147 0.000 1.257 186 N HN 0.300 nan 8.380 nan 0.000 0.569 187 F N 0.045 119.943 119.950 -0.086 0.000 2.043 187 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 187 F C 2.068 177.788 175.800 -0.133 0.000 1.118 187 F CA 1.329 59.283 58.000 -0.076 0.000 1.202 187 F CB -0.724 38.249 39.000 -0.045 0.000 0.965 187 F HN 0.401 nan 8.300 nan 0.000 0.482 188 I N -0.257 120.310 120.570 -0.005 0.000 2.194 188 I HA -0.337 3.833 4.170 -0.000 0.000 0.246 188 I C 2.139 178.057 176.117 -0.330 0.000 1.093 188 I CA 1.509 62.606 61.300 -0.338 0.000 1.355 188 I CB -0.601 37.105 38.000 -0.490 0.000 1.046 188 I HN 0.158 nan 8.210 nan 0.000 0.413 189 D N 1.015 121.288 120.400 -0.212 0.000 2.092 189 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 189 D C 2.215 178.409 176.300 -0.176 0.000 0.994 189 D CA 1.446 55.336 54.000 -0.185 0.000 0.828 189 D CB -0.123 40.585 40.800 -0.153 0.000 0.963 189 D HN 0.249 nan 8.370 nan 0.000 0.450 190 I N 0.940 121.409 120.570 -0.168 0.000 2.252 190 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 190 I C 2.695 178.667 176.117 -0.242 0.000 1.102 190 I CA 0.544 61.690 61.300 -0.257 0.000 1.385 190 I CB -1.135 36.733 38.000 -0.221 0.000 1.064 190 I HN 0.045 nan 8.210 nan 0.000 0.414 191 L N 0.559 121.768 121.223 -0.023 0.000 1.990 191 L HA -0.267 4.073 4.340 -0.000 0.000 0.213 191 L C 2.645 179.612 176.870 0.161 0.000 1.072 191 L CA 1.833 56.768 54.840 0.159 0.000 0.755 191 L CB -0.605 41.583 42.059 0.216 0.000 0.889 191 L HN 0.318 nan 8.230 nan 0.000 0.432 192 E N 0.042 120.295 120.200 0.089 0.000 2.130 192 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 192 E C 2.268 178.907 176.600 0.065 0.000 0.998 192 E CA 1.498 57.984 56.400 0.144 0.000 0.806 192 E CB -0.044 29.696 29.700 0.066 0.000 0.738 192 E HN 0.456 nan 8.360 nan 0.000 0.459 193 M N -0.515 119.054 119.600 -0.052 0.000 2.175 193 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 193 M C 1.837 178.139 176.300 0.003 0.000 1.063 193 M CA 1.119 56.362 55.300 -0.094 0.000 1.119 193 M CB -0.181 32.271 32.600 -0.247 0.000 1.377 193 M HN 0.110 nan 8.290 nan 0.000 0.415 194 F N 0.687 120.670 119.950 0.054 0.000 2.234 194 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 194 F C 2.472 178.303 175.800 0.053 0.000 1.087 194 F CA 1.333 59.364 58.000 0.052 0.000 1.340 194 F CB -0.866 38.169 39.000 0.058 0.000 1.031 194 F HN 0.159 nan 8.300 nan 0.000 0.500 195 E N 0.852 121.203 120.200 0.252 0.000 2.051 195 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 195 E C 1.922 178.594 176.600 0.121 0.000 0.991 195 E CA 1.465 57.964 56.400 0.165 0.000 0.799 195 E CB -0.084 29.709 29.700 0.156 0.000 0.748 195 E HN 0.038 nan 8.360 nan 0.000 0.449 196 K N 0.694 121.158 120.400 0.107 0.000 2.439 196 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 196 K C 0.066 176.714 176.600 0.081 0.000 1.041 196 K CA 0.526 56.858 56.287 0.076 0.000 0.970 196 K CB -0.385 32.147 32.500 0.054 0.000 0.773 196 K HN 0.155 nan 8.250 nan 0.000 0.479 197 D N 2.755 123.226 120.400 0.118 0.000 2.352 197 D HA 0.038 4.678 4.640 -0.000 0.000 0.245 197 D C -1.311 175.046 176.300 0.095 0.000 1.224 197 D CA -2.185 51.888 54.000 0.121 0.000 0.879 197 D CB 1.248 42.165 40.800 0.196 0.000 1.057 197 D HN -0.099 nan 8.370 nan 0.000 0.491 198 P HA -0.225 nan 4.420 nan 0.000 0.218 198 P C 1.227 178.554 177.300 0.045 0.000 1.148 198 P CA 0.979 64.108 63.100 0.049 0.000 0.822 198 P CB 0.271 31.995 31.700 0.041 0.000 0.784 199 Q N -0.085 119.748 119.800 0.056 0.000 2.364 199 Q HA -0.032 4.308 4.340 -0.000 0.000 0.207 199 Q C -0.045 175.977 176.000 0.036 0.000 0.970 199 Q CA 0.807 56.640 55.803 0.049 0.000 0.888 199 Q CB -0.230 28.545 28.738 0.062 0.000 0.951 199 Q HN 0.144 nan 8.270 nan 0.000 0.469 200 T N 1.019 115.596 114.554 0.038 0.000 2.733 200 T HA 0.158 4.508 4.350 -0.000 0.000 0.294 200 T C 0.022 174.699 174.700 -0.038 0.000 0.956 200 T CA -0.306 61.780 62.100 -0.024 0.000 0.987 200 T CB 1.243 70.090 68.868 -0.035 0.000 0.920 200 T HN 0.228 nan 8.240 nan 0.000 0.470 201 E N 1.538 121.697 120.200 -0.068 0.000 2.364 201 E HA 0.358 4.708 4.350 -0.000 0.000 0.196 201 E C 0.650 177.186 176.600 -0.105 0.000 0.990 201 E CA -0.148 56.211 56.400 -0.069 0.000 0.886 201 E CB 0.602 30.263 29.700 -0.065 0.000 0.866 201 E HN 0.655 nan 8.360 nan 0.000 0.493 202 A N 0.897 123.626 122.820 -0.152 0.000 2.594 202 A HA 0.714 5.034 4.320 -0.000 0.000 0.291 202 A C -1.410 176.044 177.584 -0.216 0.000 1.105 202 A CA -0.642 51.293 52.037 -0.169 0.000 0.694 202 A CB 1.329 20.203 19.000 -0.211 0.000 1.291 202 A HN 0.061 nan 8.150 nan 0.000 0.410 203 I N 0.699 121.166 120.570 -0.173 0.000 2.533 203 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 203 I C -1.048 175.010 176.117 -0.099 0.000 1.056 203 I CA -0.944 60.243 61.300 -0.189 0.000 1.057 203 I CB 2.203 40.147 38.000 -0.093 0.000 1.240 203 I HN 0.307 nan 8.210 nan 0.000 0.423 204 V N 6.636 126.501 119.914 -0.081 0.000 2.370 204 V HA 0.403 4.523 4.120 -0.000 0.000 0.283 204 V C -0.081 176.038 176.094 0.042 0.000 1.023 204 V CA -0.420 61.871 62.300 -0.015 0.000 0.857 204 V CB 1.641 33.460 31.823 -0.007 0.000 0.985 204 V HN 0.681 nan 8.190 nan 0.000 0.443 205 M N 6.768 126.385 119.600 0.028 0.000 2.114 205 M HA 0.590 5.070 4.480 -0.000 0.000 0.332 205 M C -1.367 174.943 176.300 0.017 0.000 1.014 205 M CA -0.345 54.962 55.300 0.011 0.000 0.956 205 M CB 0.872 33.391 32.600 -0.134 0.000 1.551 205 M HN 0.519 nan 8.290 nan 0.000 0.427 206 I N 4.754 125.395 120.570 0.117 0.000 2.355 206 I HA 0.562 4.732 4.170 -0.000 0.000 0.288 206 I C 0.351 176.565 176.117 0.162 0.000 0.999 206 I CA -0.504 60.876 61.300 0.133 0.000 1.163 206 I CB 1.605 39.707 38.000 0.171 0.000 1.316 206 I HN 0.804 nan 8.210 nan 0.000 0.454 207 G N 5.054 113.862 108.800 0.013 0.000 3.211 207 G HA2 0.853 4.813 3.960 -0.000 0.000 0.262 207 G HA3 0.853 4.813 3.960 -0.000 0.000 0.262 207 G C -1.197 173.661 174.900 -0.071 0.000 1.352 207 G CA -0.312 44.824 45.100 0.059 0.000 1.004 207 G HN 0.640 nan 8.290 nan 0.000 0.559 208 E N -1.884 118.279 120.200 -0.062 0.000 2.442 208 E HA 0.366 4.716 4.350 -0.000 0.000 0.278 208 E C -0.293 176.261 176.600 -0.077 0.000 1.082 208 E CA -0.998 55.345 56.400 -0.095 0.000 0.861 208 E CB 1.002 30.679 29.700 -0.040 0.000 1.462 208 E HN 0.773 nan 8.360 nan 0.000 0.458 209 I N -1.062 119.468 120.570 -0.066 0.000 3.161 209 I HA 0.505 4.675 4.170 -0.000 0.000 0.284 209 I C 0.647 176.748 176.117 -0.027 0.000 1.252 209 I CA 0.723 61.995 61.300 -0.047 0.000 1.374 209 I CB -0.225 37.757 38.000 -0.031 0.000 1.359 209 I HN 0.864 nan 8.210 nan 0.000 0.606 210 G N 2.072 110.859 108.800 -0.021 0.000 3.039 210 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 210 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 210 G C 0.046 174.942 174.900 -0.007 0.000 1.066 210 G CA -0.347 44.745 45.100 -0.014 0.000 0.774 210 G HN 2.504 nan 8.290 nan 0.000 0.591 211 G N 0.793 109.590 108.800 -0.006 0.000 2.598 211 G HA2 0.328 4.288 3.960 -0.000 0.000 0.244 211 G HA3 0.328 4.288 3.960 -0.000 0.000 0.244 211 G C 0.841 175.745 174.900 0.006 0.000 1.302 211 G CA 1.135 46.235 45.100 -0.000 0.000 0.903 211 G HN 2.629 nan 8.290 nan 0.000 0.575 212 S N -2.096 113.615 115.700 0.018 0.000 3.101 212 S HA 0.643 5.113 4.470 -0.000 0.000 0.252 212 S C 1.505 176.135 174.600 0.050 0.000 0.920 212 S CA 1.014 59.227 58.200 0.022 0.000 1.158 212 S CB 0.596 63.805 63.200 0.014 0.000 1.125 212 S HN 2.182 nan 8.310 nan 0.000 0.608 213 A N 2.112 124.987 122.820 0.092 0.000 1.933 213 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 213 A C 1.985 179.702 177.584 0.223 0.000 1.175 213 A CA 1.754 53.900 52.037 0.181 0.000 0.628 213 A CB -0.532 18.606 19.000 0.230 0.000 0.814 213 A HN 0.504 nan 8.150 nan 0.000 0.444 214 E N 0.060 120.333 120.200 0.121 0.000 2.047 214 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 214 E C 1.951 178.506 176.600 -0.075 0.000 0.987 214 E CA 1.529 57.867 56.400 -0.104 0.000 0.799 214 E CB -0.269 29.329 29.700 -0.169 0.000 0.752 214 E HN 0.687 nan 8.360 nan 0.000 0.449 215 E N 0.789 120.972 120.200 -0.029 0.000 2.085 215 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 215 E C 1.892 178.500 176.600 0.014 0.000 0.994 215 E CA 1.365 57.756 56.400 -0.014 0.000 0.801 215 E CB -0.077 29.621 29.700 -0.004 0.000 0.743 215 E HN 0.312 nan 8.360 nan 0.000 0.453 216 E N -0.041 120.180 120.200 0.035 0.000 2.150 216 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 216 E C 1.965 178.619 176.600 0.091 0.000 0.985 216 E CA 0.844 57.280 56.400 0.060 0.000 0.814 216 E CB -0.083 29.651 29.700 0.057 0.000 0.752 216 E HN 0.290 nan 8.360 nan 0.000 0.466 217 A N 1.353 124.213 122.820 0.068 0.000 1.929 217 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 217 A C 2.346 179.989 177.584 0.098 0.000 1.176 217 A CA 1.291 53.381 52.037 0.088 0.000 0.628 217 A CB -0.520 18.468 19.000 -0.020 0.000 0.816 217 A HN 0.282 nan 8.150 nan 0.000 0.444 218 A N 0.376 123.209 122.820 0.022 0.000 1.849 218 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 218 A C 2.567 180.179 177.584 0.046 0.000 1.202 218 A CA 2.706 54.750 52.037 0.012 0.000 0.629 218 A CB -1.365 17.627 19.000 -0.013 0.000 0.834 218 A HN 1.199 nan 8.150 nan 0.000 0.447 219 A N -1.767 121.087 122.820 0.057 0.000 1.917 219 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 219 A C 2.200 179.834 177.584 0.084 0.000 1.182 219 A CA 2.028 54.098 52.037 0.056 0.000 0.633 219 A CB -0.945 18.094 19.000 0.065 0.000 0.819 219 A HN 0.867 nan 8.150 nan 0.000 0.448 220 Y N 0.303 120.629 120.300 0.044 0.000 2.200 220 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 220 Y C 2.018 177.966 175.900 0.081 0.000 1.137 220 Y CA 1.739 59.900 58.100 0.101 0.000 1.163 220 Y CB -0.209 38.316 38.460 0.107 0.000 0.988 220 Y HN 0.281 nan 8.280 nan 0.000 0.518 221 I N 0.521 121.170 120.570 0.132 0.000 2.179 221 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 221 I C 2.589 178.659 176.117 -0.079 0.000 1.088 221 I CA 1.876 63.198 61.300 0.036 0.000 1.357 221 I CB -0.521 37.518 38.000 0.065 0.000 1.051 221 I HN 0.185 nan 8.210 nan 0.000 0.409 222 K N 1.089 121.448 120.400 -0.069 0.000 2.044 222 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 222 K C 2.089 178.580 176.600 -0.181 0.000 1.049 222 K CA 2.178 58.408 56.287 -0.096 0.000 0.927 222 K CB -0.060 32.399 32.500 -0.069 0.000 0.713 222 K HN 0.107 nan 8.250 nan 0.000 0.443 223 E N -0.459 119.577 120.200 -0.274 0.000 2.107 223 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 223 E C 0.937 177.040 176.600 -0.828 0.000 0.982 223 E CA 1.316 57.402 56.400 -0.523 0.000 0.809 223 E CB 0.264 29.633 29.700 -0.552 0.000 0.756 223 E HN 0.462 nan 8.360 nan 0.000 0.459 224 H N -1.781 117.028 119.070 -0.435 0.000 3.230 224 H HA 0.307 4.863 4.556 -0.000 0.000 0.259 224 H C -0.734 174.427 175.328 -0.280 0.000 1.195 224 H CA -0.042 55.750 56.048 -0.427 0.000 1.112 224 H CB 0.880 30.226 29.762 -0.694 0.000 1.638 224 H HN -0.098 nan 8.280 nan 0.000 0.624 225 V N 2.830 122.669 119.914 -0.125 0.000 2.357 225 V HA 0.089 4.209 4.120 -0.000 0.000 0.284 225 V C 1.404 177.488 176.094 -0.016 0.000 1.018 225 V CA -0.002 62.294 62.300 -0.007 0.000 0.841 225 V CB 1.710 33.568 31.823 0.059 0.000 0.991 225 V HN 0.422 nan 8.190 nan 0.000 0.437 226 T N 1.453 116.007 114.554 0.001 0.000 3.044 226 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 226 T C 0.729 175.426 174.700 -0.005 0.000 1.073 226 T CA 0.097 62.192 62.100 -0.009 0.000 1.125 226 T CB 0.103 68.968 68.868 -0.005 0.000 0.908 226 T HN 0.495 nan 8.240 nan 0.000 0.480 227 K N 2.864 123.269 120.400 0.009 0.000 2.219 227 K HA 0.317 4.637 4.320 -0.000 0.000 0.258 227 K C -2.470 174.120 176.600 -0.017 0.000 1.008 227 K CA -1.817 54.467 56.287 -0.005 0.000 0.928 227 K CB 0.033 32.534 32.500 0.002 0.000 0.983 227 K HN 0.231 nan 8.250 nan 0.000 0.484 228 P HA 0.066 nan 4.420 nan 0.000 0.271 228 P C -0.844 176.427 177.300 -0.049 0.000 1.216 228 P CA -0.196 62.877 63.100 -0.046 0.000 0.776 228 P CB 0.787 32.447 31.700 -0.066 0.000 0.881 229 V N 3.923 123.816 119.914 -0.035 0.000 2.483 229 V HA 0.214 4.334 4.120 -0.000 0.000 0.297 229 V C 0.145 176.224 176.094 -0.026 0.000 1.027 229 V CA -0.751 61.532 62.300 -0.029 0.000 0.855 229 V CB 2.266 34.084 31.823 -0.008 0.000 0.995 229 V HN 0.275 nan 8.190 nan 0.000 0.424 230 V N 3.809 123.706 119.914 -0.029 0.000 2.394 230 V HA 0.813 4.933 4.120 -0.000 0.000 0.282 230 V C 0.694 176.798 176.094 0.016 0.000 1.031 230 V CA -0.169 62.128 62.300 -0.005 0.000 0.881 230 V CB 1.608 33.419 31.823 -0.020 0.000 0.982 230 V HN 0.961 nan 8.190 nan 0.000 0.451 231 G N 3.082 111.909 108.800 0.044 0.000 2.495 231 G HA2 0.605 4.565 3.960 -0.000 0.000 0.318 231 G HA3 0.605 4.565 3.960 -0.000 0.000 0.318 231 G C -1.980 172.999 174.900 0.132 0.000 1.257 231 G CA -0.476 44.643 45.100 0.031 0.000 0.962 231 G HN 0.547 nan 8.290 nan 0.000 0.483 232 Y N 2.418 122.689 120.300 -0.048 0.000 2.442 232 Y HA 0.673 5.223 4.550 -0.000 0.000 0.344 232 Y C -1.147 174.627 175.900 -0.210 0.000 0.976 232 Y CA -1.727 56.362 58.100 -0.018 0.000 1.040 232 Y CB 1.629 40.111 38.460 0.038 0.000 1.228 232 Y HN 0.336 nan 8.280 nan 0.000 0.451 233 I N 5.552 125.280 120.570 -1.403 0.000 2.436 233 I HA 0.595 4.765 4.170 -0.000 0.000 0.289 233 I C -0.310 175.150 176.117 -1.095 0.000 1.010 233 I CA -0.843 59.733 61.300 -1.206 0.000 1.098 233 I CB 1.103 38.281 38.000 -1.371 0.000 1.266 233 I HN 0.804 nan 8.210 nan 0.000 0.434 234 A N 3.676 126.137 122.820 -0.599 0.000 2.312 234 A HA 0.785 5.105 4.320 -0.000 0.000 0.326 234 A C 0.668 178.186 177.584 -0.109 0.000 1.172 234 A CA 0.216 52.114 52.037 -0.231 0.000 0.821 234 A CB 1.173 20.179 19.000 0.010 0.000 1.166 234 A HN 1.295 nan 8.150 nan 0.000 0.493 235 G N 0.617 109.407 108.800 -0.016 0.000 2.147 235 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.128 235 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.128 235 G C 0.542 175.454 174.900 0.021 0.000 1.026 235 G CA 0.158 45.257 45.100 -0.001 0.000 0.693 235 G HN 1.026 nan 8.290 nan 0.000 0.499 236 V N 1.240 121.188 119.914 0.058 0.000 2.343 236 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 236 V C 2.882 179.007 176.094 0.052 0.000 1.051 236 V CA 2.993 65.340 62.300 0.078 0.000 1.036 236 V CB -0.621 31.273 31.823 0.118 0.000 0.654 236 V HN 0.897 nan 8.190 nan 0.000 0.451 237 T N -1.683 112.901 114.554 0.050 0.000 3.194 237 T HA 0.415 4.765 4.350 -0.000 0.000 0.251 237 T C 0.551 175.267 174.700 0.028 0.000 1.132 237 T CA 0.501 62.623 62.100 0.037 0.000 1.028 237 T CB -0.254 68.638 68.868 0.040 0.000 0.976 237 T HN 0.422 nan 8.240 nan 0.000 0.535 238 A N 3.115 125.950 122.820 0.024 0.000 2.340 238 A HA 0.653 4.973 4.320 -0.000 0.000 0.268 238 A C -1.921 175.670 177.584 0.012 0.000 1.100 238 A CA -1.609 50.437 52.037 0.016 0.000 0.803 238 A CB 0.195 19.202 19.000 0.011 0.000 1.043 238 A HN 0.402 nan 8.150 nan 0.000 0.488 239 P HA 0.319 nan 4.420 nan 0.000 0.281 239 P C -0.956 176.346 177.300 0.004 0.000 1.249 239 P CA -0.450 62.654 63.100 0.007 0.000 0.810 239 P CB 0.900 32.604 31.700 0.007 0.000 1.008 240 K N 0.293 120.695 120.400 0.004 0.000 2.237 240 K HA 0.398 4.718 4.320 -0.000 0.000 0.270 240 K C 1.186 177.786 176.600 0.000 0.000 1.015 240 K CA 0.328 56.615 56.287 0.001 0.000 0.949 240 K CB -0.071 32.430 32.500 0.002 0.000 0.976 240 K HN 0.792 nan 8.250 nan 0.000 0.472 241 G N 1.021 109.820 108.800 -0.002 0.000 2.184 241 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 241 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 241 G C -0.004 174.894 174.900 -0.003 0.000 0.975 241 G CA 0.186 45.284 45.100 -0.003 0.000 0.642 241 G HN 0.402 nan 8.290 nan 0.000 0.536 242 K N 0.272 120.670 120.400 -0.002 0.000 2.164 242 K HA 0.474 4.794 4.320 -0.000 0.000 0.258 242 K C 0.274 176.872 176.600 -0.003 0.000 0.951 242 K CA -0.945 55.341 56.287 -0.002 0.000 0.844 242 K CB 1.377 33.877 32.500 0.000 0.000 1.099 242 K HN 0.323 nan 8.250 nan 0.000 0.435 243 R N 3.540 124.038 120.500 -0.004 0.000 2.298 243 R HA 0.175 4.515 4.340 -0.000 0.000 0.310 243 R C -0.282 176.015 176.300 -0.004 0.000 1.068 243 R CA -0.230 55.867 56.100 -0.006 0.000 0.957 243 R CB 0.444 30.739 30.300 -0.008 0.000 1.003 243 R HN 0.352 nan 8.270 nan 0.000 0.454 244 M N 4.561 124.158 119.600 -0.004 0.000 2.901 244 M HA 0.245 4.725 4.480 -0.000 0.000 0.294 244 M C 0.415 176.714 176.300 -0.002 0.000 1.255 244 M CA -0.170 55.130 55.300 -0.001 0.000 1.274 244 M CB -0.094 32.507 32.600 0.001 0.000 1.173 244 M HN 0.941 nan 8.290 nan 0.000 0.525 248 G N 0.205 108.987 108.800 -0.030 0.000 2.744 248 G HA2 0.405 4.365 3.960 -0.000 0.000 0.211 248 G HA3 0.405 4.365 3.960 -0.000 0.000 0.211 248 G C 0.840 175.726 174.900 -0.024 0.000 1.146 248 G CA 1.040 46.122 45.100 -0.030 0.000 0.787 248 G HN 1.270 nan 8.290 nan 0.000 0.534 249 A N 0.796 123.603 122.820 -0.021 0.000 3.048 249 A HA 0.606 4.926 4.320 -0.000 0.000 0.264 249 A C -0.282 177.294 177.584 -0.013 0.000 1.796 249 A CA -0.079 51.948 52.037 -0.017 0.000 1.445 249 A CB -0.728 18.264 19.000 -0.014 0.000 1.074 249 A HN 0.430 nan 8.150 nan 0.000 0.621 250 I N 1.045 121.607 120.570 -0.014 0.000 2.610 250 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 250 I C -1.173 174.937 176.117 -0.010 0.000 1.163 250 I CA -1.075 60.219 61.300 -0.011 0.000 1.044 250 I CB 1.619 39.613 38.000 -0.011 0.000 1.251 250 I HN 0.264 nan 8.210 nan 0.000 0.424 251 I N 7.806 128.371 120.570 -0.008 0.000 2.329 251 I HA 0.308 4.478 4.170 -0.000 0.000 0.295 251 I C 0.615 176.728 176.117 -0.006 0.000 1.109 251 I CA 0.108 61.404 61.300 -0.007 0.000 1.297 251 I CB 0.665 38.662 38.000 -0.005 0.000 1.433 251 I HN 0.591 nan 8.210 nan 0.000 0.509 252 A N 4.527 127.343 122.820 -0.007 0.000 2.306 252 A HA 0.647 4.967 4.320 -0.000 0.000 0.314 252 A C 1.141 178.722 177.584 -0.005 0.000 1.164 252 A CA 0.114 52.147 52.037 -0.006 0.000 0.822 252 A CB 0.900 19.895 19.000 -0.007 0.000 1.130 252 A HN 1.021 nan 8.150 nan 0.000 0.496 253 G N 0.555 109.352 108.800 -0.004 0.000 2.187 253 G HA2 0.096 4.056 3.960 -0.000 0.000 0.261 253 G HA3 0.096 4.056 3.960 -0.000 0.000 0.261 253 G C 1.649 176.548 174.900 -0.002 0.000 1.000 253 G CA 1.281 46.380 45.100 -0.003 0.000 0.718 253 G HN 2.779 nan 8.290 nan 0.000 0.519 254 G N -1.531 107.268 108.800 -0.002 0.000 2.168 254 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 254 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 254 G C 0.368 175.268 174.900 -0.000 0.000 0.977 254 G CA 1.304 46.404 45.100 -0.000 0.000 0.659 254 G HN 1.003 nan 8.290 nan 0.000 0.533 255 K N -0.166 120.233 120.400 -0.002 0.000 2.164 255 K HA 0.589 4.909 4.320 -0.000 0.000 0.258 255 K C 0.782 177.379 176.600 -0.005 0.000 0.951 255 K CA -0.182 56.104 56.287 -0.002 0.000 0.844 255 K CB 1.775 34.274 32.500 -0.002 0.000 1.099 255 K HN 1.276 nan 8.250 nan 0.000 0.435 256 G N 1.510 110.306 108.800 -0.007 0.000 2.215 256 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.198 256 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.198 256 G C 0.146 175.035 174.900 -0.019 0.000 1.047 256 G CA 0.166 45.259 45.100 -0.013 0.000 0.747 256 G HN 0.717 nan 8.290 nan 0.000 0.495 257 T N -2.893 111.653 114.554 -0.013 0.000 2.816 257 T HA 0.766 5.116 4.350 -0.000 0.000 0.282 257 T C 1.822 176.507 174.700 -0.025 0.000 0.993 257 T CA 0.436 62.530 62.100 -0.011 0.000 0.994 257 T CB 1.744 70.615 68.868 0.006 0.000 1.025 257 T HN 1.426 nan 8.240 nan 0.000 0.529 258 A N 0.954 123.764 122.820 -0.018 0.000 1.858 258 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 258 A C 2.088 179.705 177.584 0.055 0.000 1.190 258 A CA 1.673 53.684 52.037 -0.043 0.000 0.617 258 A CB -1.108 17.896 19.000 0.007 0.000 0.827 258 A HN 0.926 nan 8.150 nan 0.000 0.443 259 D N -0.691 119.795 120.400 0.144 0.000 2.123 259 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 259 D C 1.859 178.240 176.300 0.135 0.000 0.992 259 D CA 1.478 55.601 54.000 0.205 0.000 0.833 259 D CB -0.400 40.465 40.800 0.108 0.000 0.954 259 D HN 0.686 nan 8.370 nan 0.000 0.455 260 E N 0.653 120.888 120.200 0.058 0.000 2.097 260 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 260 E C 1.858 178.464 176.600 0.010 0.000 1.000 260 E CA 1.196 57.612 56.400 0.028 0.000 0.804 260 E CB 0.177 29.881 29.700 0.007 0.000 0.740 260 E HN 0.210 nan 8.360 nan 0.000 0.454 261 K N -0.632 119.746 120.400 -0.038 0.000 2.103 261 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 261 K C 1.965 178.505 176.600 -0.101 0.000 1.052 261 K CA 0.854 57.075 56.287 -0.111 0.000 0.945 261 K CB -0.141 32.230 32.500 -0.215 0.000 0.722 261 K HN 0.071 nan 8.250 nan 0.000 0.443 262 F N 1.609 121.518 119.950 -0.070 0.000 2.046 262 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 262 F C 2.580 178.353 175.800 -0.045 0.000 1.123 262 F CA 1.487 59.448 58.000 -0.064 0.000 1.199 262 F CB -0.902 38.065 39.000 -0.056 0.000 0.972 262 F HN 0.018 nan 8.300 nan 0.000 0.474 263 A N -0.026 122.904 122.820 0.183 0.000 1.892 263 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 263 A C 2.418 180.032 177.584 0.050 0.000 1.188 263 A CA 2.376 54.466 52.037 0.088 0.000 0.631 263 A CB -1.495 17.541 19.000 0.059 0.000 0.822 263 A HN 0.373 nan 8.150 nan 0.000 0.447 264 A N -0.591 122.247 122.820 0.029 0.000 1.902 264 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 264 A C 2.190 179.774 177.584 0.000 0.000 1.181 264 A CA 1.584 53.625 52.037 0.005 0.000 0.623 264 A CB -0.602 18.390 19.000 -0.013 0.000 0.818 264 A HN 0.490 nan 8.150 nan 0.000 0.443 265 L N -1.035 120.185 121.223 -0.005 0.000 2.141 265 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 265 L C 2.547 179.426 176.870 0.016 0.000 1.094 265 L CA 1.456 56.289 54.840 -0.011 0.000 0.763 265 L CB -0.407 41.632 42.059 -0.034 0.000 0.908 265 L HN 0.467 nan 8.230 nan 0.000 0.437 266 E N -0.032 120.192 120.200 0.041 0.000 2.107 266 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 266 E C 2.234 178.843 176.600 0.015 0.000 0.982 266 E CA 0.966 57.387 56.400 0.035 0.000 0.809 266 E CB -0.135 29.593 29.700 0.046 0.000 0.756 266 E HN 0.451 nan 8.360 nan 0.000 0.459 267 A N 0.803 123.630 122.820 0.013 0.000 2.178 267 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 267 A C 2.020 179.602 177.584 -0.004 0.000 1.157 267 A CA 1.348 53.388 52.037 0.004 0.000 0.689 267 A CB -0.231 18.771 19.000 0.004 0.000 0.787 267 A HN 0.240 nan 8.150 nan 0.000 0.465 268 A N -1.563 121.254 122.820 -0.004 0.000 2.423 268 A HA 0.472 4.792 4.320 -0.000 0.000 0.246 268 A C 1.410 178.986 177.584 -0.014 0.000 1.278 268 A CA 0.765 52.795 52.037 -0.012 0.000 0.903 268 A CB -0.838 18.156 19.000 -0.011 0.000 0.997 268 A HN 1.790 nan 8.150 nan 0.000 0.510 269 G N -0.400 108.396 108.800 -0.008 0.000 2.298 269 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.287 269 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.287 269 G C -0.137 174.759 174.900 -0.006 0.000 1.075 269 G CA 0.293 45.388 45.100 -0.008 0.000 0.960 269 G HN 0.823 nan 8.290 nan 0.000 0.502 270 V N 0.789 120.704 119.914 0.002 0.000 2.483 270 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 270 V C 0.697 176.802 176.094 0.018 0.000 1.035 270 V CA -1.347 60.955 62.300 0.003 0.000 0.896 270 V CB 1.925 33.746 31.823 -0.004 0.000 0.986 270 V HN 0.272 nan 8.190 nan 0.000 0.447 271 K N 4.247 124.654 120.400 0.013 0.000 2.294 271 K HA 0.170 4.490 4.320 -0.000 0.000 0.288 271 K C 0.238 176.871 176.600 0.056 0.000 1.072 271 K CA 0.081 56.382 56.287 0.023 0.000 0.960 271 K CB 0.313 32.816 32.500 0.004 0.000 1.043 271 K HN 0.968 nan 8.250 nan 0.000 0.455 272 T N -0.375 114.233 114.554 0.091 0.000 2.907 272 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 272 T C 0.148 174.949 174.700 0.168 0.000 1.004 272 T CA -0.849 61.363 62.100 0.186 0.000 1.063 272 T CB 1.688 70.749 68.868 0.321 0.000 0.992 272 T HN 0.051 nan 8.240 nan 0.000 0.483 273 V N 3.057 123.132 119.914 0.269 0.000 2.628 273 V HA 0.491 4.610 4.120 -0.000 0.000 0.306 273 V C 1.045 177.320 176.094 0.302 0.000 1.045 273 V CA -0.970 61.452 62.300 0.202 0.000 0.905 273 V CB 1.907 33.824 31.823 0.156 0.000 0.997 273 V HN 0.934 nan 8.190 nan 0.000 0.436 274 R N 1.280 121.840 120.500 0.100 0.000 2.362 274 R HA 0.245 4.585 4.340 -0.000 0.000 0.227 274 R C 0.301 176.718 176.300 0.194 0.000 0.905 274 R CA 0.158 56.302 56.100 0.074 0.000 1.067 274 R CB 0.886 31.081 30.300 -0.175 0.000 1.078 274 R HN 0.575 nan 8.270 nan 0.000 0.516 275 S N 0.776 116.549 115.700 0.121 0.000 2.756 275 S HA 0.118 4.588 4.470 -0.000 0.000 0.303 275 S C 0.806 175.295 174.600 -0.185 0.000 1.135 275 S CA -0.708 57.499 58.200 0.011 0.000 1.066 275 S CB 0.881 64.079 63.200 -0.003 0.000 1.008 275 S HN 0.270 nan 8.310 nan 0.000 0.482 276 L N 4.156 125.091 121.223 -0.479 0.000 2.351 276 L HA 0.152 4.492 4.340 -0.000 0.000 0.220 276 L C 2.020 178.705 176.870 -0.308 0.000 1.127 276 L CA 2.147 56.543 54.840 -0.741 0.000 0.786 276 L CB -0.864 40.751 42.059 -0.740 0.000 0.914 276 L HN 0.633 nan 8.230 nan 0.000 0.443 277 A N -0.421 122.298 122.820 -0.168 0.000 2.067 277 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 277 A C 1.459 179.010 177.584 -0.054 0.000 1.156 277 A CA 1.163 53.153 52.037 -0.080 0.000 0.683 277 A CB -0.428 18.550 19.000 -0.036 0.000 0.808 277 A HN 0.562 nan 8.150 nan 0.000 0.455 278 D N -0.416 119.945 120.400 -0.065 0.000 2.427 278 D HA 0.206 4.846 4.640 -0.000 0.000 0.224 278 D C 1.292 177.552 176.300 -0.066 0.000 1.157 278 D CA -0.080 53.897 54.000 -0.038 0.000 0.828 278 D CB 0.093 40.887 40.800 -0.009 0.000 0.974 278 D HN 0.469 nan 8.370 nan 0.000 0.498 279 I N 0.952 121.462 120.570 -0.099 0.000 2.202 279 I HA -0.152 4.017 4.170 -0.000 0.000 0.242 279 I C 2.590 178.613 176.117 -0.157 0.000 1.091 279 I CA 1.252 62.495 61.300 -0.094 0.000 1.368 279 I CB -0.307 37.641 38.000 -0.087 0.000 1.058 279 I HN 0.072 nan 8.210 nan 0.000 0.410 280 G N 0.354 108.990 108.800 -0.274 0.000 2.440 280 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 280 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 280 G C 1.576 176.025 174.900 -0.752 0.000 1.154 280 G CA 0.596 45.297 45.100 -0.665 0.000 0.767 280 G HN 0.244 nan 8.290 nan 0.000 0.552 281 E N 0.864 120.828 120.200 -0.393 0.000 2.023 281 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 281 E C 3.030 179.623 176.600 -0.012 0.000 1.003 281 E CA 1.209 57.580 56.400 -0.048 0.000 0.809 281 E CB -0.840 28.900 29.700 0.068 0.000 0.755 281 E HN 0.291 nan 8.360 nan 0.000 0.449 282 A N 1.124 123.923 122.820 -0.034 0.000 1.986 282 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 282 A C 2.458 180.016 177.584 -0.045 0.000 1.171 282 A CA 1.333 53.358 52.037 -0.020 0.000 0.640 282 A CB -0.733 18.259 19.000 -0.013 0.000 0.811 282 A HN 0.227 nan 8.150 nan 0.000 0.451 283 L N -0.824 120.348 121.223 -0.084 0.000 1.994 283 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 283 L C 2.683 179.447 176.870 -0.177 0.000 1.071 283 L CA 1.976 56.715 54.840 -0.168 0.000 0.745 283 L CB -0.444 41.489 42.059 -0.210 0.000 0.892 283 L HN 0.451 nan 8.230 nan 0.000 0.431 284 K N -0.200 120.240 120.400 0.067 0.000 2.113 284 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 284 K C 1.559 178.213 176.600 0.092 0.000 1.047 284 K CA 1.785 58.232 56.287 0.266 0.000 0.928 284 K CB -0.114 32.687 32.500 0.503 0.000 0.716 284 K HN 0.259 nan 8.250 nan 0.000 0.446 285 T N 0.729 115.313 114.554 0.050 0.000 3.320 285 T HA 0.008 4.358 4.350 -0.000 0.000 0.262 285 T C 0.120 174.812 174.700 -0.014 0.000 1.187 285 T CA 0.351 62.466 62.100 0.025 0.000 1.038 285 T CB -0.164 68.716 68.868 0.020 0.000 0.939 285 T HN -0.021 nan 8.240 nan 0.000 0.550 286 V N 0.000 119.882 119.914 -0.054 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 286 V CB 0.000 31.769 31.823 -0.090 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556