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 3iqe_1_D DATA FIRST_RESID 2 DATA SEQUENCE TVAKAIFIKC GNLGTSMMMD MLLDERADRE DVEFRVVGTS VKMDPECVEA DATA SEQUENCE AVEMALDIAE DFEPDFIVYG GPNPAAPGPS KAREMLADSE YPAVIIGDAP DATA SEQUENCE GLKVKDEMEE QGLGYILVKP DAMLGARREF LDPVEMAIYN ADLMKVLAAT DATA SEQUENCE GVFRVVQEAF DELIEKAKED EISENDLPKL VIDRNTLLER EEFENPYAMV DATA SEQUENCE KAMAALEIAE NVADVSVEGC FVEQDKERYV PIVASAHEMM RKAAELADEA DATA SEQUENCE RELEKSNDAV LRTPHAPDGK VLSKRKFMED PE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.681 174.700 -0.031 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 3 V N 1.459 121.342 119.914 -0.052 0.000 2.417 3 V HA 0.753 4.871 4.120 -0.004 0.000 0.291 3 V C 0.513 176.558 176.094 -0.081 0.000 1.024 3 V CA -0.769 61.486 62.300 -0.075 0.000 0.861 3 V CB 1.323 33.084 31.823 -0.103 0.000 0.985 3 V HN 1.249 nan 8.190 nan 0.000 0.436 4 A N 5.702 128.488 122.820 -0.057 0.000 2.366 4 A HA 0.629 4.947 4.320 -0.004 0.000 0.272 4 A C 0.021 177.538 177.584 -0.111 0.000 1.135 4 A CA -0.309 51.711 52.037 -0.029 0.000 0.804 4 A CB 0.248 19.300 19.000 0.086 0.000 1.064 4 A HN 0.823 nan 8.150 nan 0.000 0.499 5 K N 0.761 121.060 120.400 -0.169 0.000 2.259 5 K HA 0.748 5.066 4.320 -0.004 0.000 0.249 5 K C -0.665 175.799 176.600 -0.227 0.000 0.942 5 K CA -0.396 55.751 56.287 -0.234 0.000 0.816 5 K CB 2.408 34.542 32.500 -0.610 0.000 1.155 5 K HN 0.869 nan 8.250 nan 0.000 0.428 6 A N 2.682 125.505 122.820 0.006 0.000 2.574 6 A HA 0.662 4.980 4.320 -0.004 0.000 0.297 6 A C -1.344 176.187 177.584 -0.088 0.000 1.062 6 A CA -0.742 51.072 52.037 -0.372 0.000 0.686 6 A CB 0.961 19.382 19.000 -0.965 0.000 1.285 6 A HN 0.658 nan 8.150 nan 0.000 0.403 7 I N 1.186 121.568 120.570 -0.314 0.000 2.433 7 I HA 0.463 4.630 4.170 -0.004 0.000 0.292 7 I C -1.302 174.605 176.117 -0.349 0.000 1.001 7 I CA -0.331 60.858 61.300 -0.184 0.000 1.119 7 I CB 1.653 39.575 38.000 -0.130 0.000 1.289 7 I HN 0.549 nan 8.210 nan 0.000 0.438 8 F N 6.149 126.007 119.950 -0.152 0.000 2.421 8 F HA 0.566 5.091 4.527 -0.003 0.000 0.337 8 F C 0.084 175.816 175.800 -0.113 0.000 1.105 8 F CA -0.532 57.376 58.000 -0.152 0.000 1.049 8 F CB 1.397 40.258 39.000 -0.233 0.000 1.139 8 F HN 0.163 nan 8.300 nan 0.000 0.479 9 I N 3.312 123.920 120.570 0.063 0.000 2.406 9 I HA 0.359 4.527 4.170 -0.004 0.000 0.290 9 I C -0.789 175.238 176.117 -0.149 0.000 0.999 9 I CA -0.664 60.636 61.300 -0.001 0.000 1.124 9 I CB 1.689 39.745 38.000 0.093 0.000 1.289 9 I HN 0.454 nan 8.210 nan 0.000 0.441 10 K N 5.783 126.104 120.400 -0.132 0.000 2.507 10 K HA 0.590 4.907 4.320 -0.004 0.000 0.253 10 K C -1.595 174.916 176.600 -0.149 0.000 0.969 10 K CA -0.473 55.705 56.287 -0.182 0.000 0.908 10 K CB 1.517 33.953 32.500 -0.106 0.000 1.127 10 K HN 0.539 nan 8.250 nan 0.000 0.437 11 C N 2.404 121.572 119.300 -0.219 0.000 2.340 11 C HA 0.777 5.235 4.460 -0.004 0.000 0.323 11 C C 0.827 175.803 174.990 -0.023 0.000 1.260 11 C CA -0.585 58.399 59.018 -0.057 0.000 1.464 11 C CB 0.227 28.013 27.740 0.077 0.000 2.156 11 C HN 1.109 nan 8.230 nan 0.000 0.476 12 G N 3.926 112.731 108.800 0.009 0.000 2.804 12 G HA2 -0.120 3.837 3.960 -0.004 0.000 0.230 12 G HA3 -0.120 3.837 3.960 -0.004 0.000 0.230 12 G C -0.983 173.921 174.900 0.007 0.000 1.386 12 G CA -0.185 44.929 45.100 0.023 0.000 0.875 12 G HN 0.950 nan 8.290 nan 0.000 0.557 13 N N -1.464 117.252 118.700 0.027 0.000 2.249 13 N HA 0.731 5.469 4.740 -0.004 0.000 0.296 13 N C -1.167 174.379 175.510 0.060 0.000 1.051 13 N CA -0.718 52.351 53.050 0.031 0.000 0.815 13 N CB 1.508 40.017 38.487 0.035 0.000 1.487 13 N HN 0.618 nan 8.380 nan 0.000 0.475 14 L N 1.422 122.684 121.223 0.066 0.000 2.371 14 L HA 0.593 4.931 4.340 -0.004 0.000 0.262 14 L C 1.616 178.557 176.870 0.117 0.000 1.006 14 L CA -0.390 54.511 54.840 0.101 0.000 0.818 14 L CB 1.748 43.868 42.059 0.102 0.000 1.354 14 L HN 0.789 nan 8.230 nan 0.000 0.415 15 G N 0.578 109.470 108.800 0.153 0.000 2.513 15 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.219 15 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.219 15 G C 1.029 176.082 174.900 0.254 0.000 1.160 15 G CA 1.690 46.907 45.100 0.196 0.000 0.767 15 G HN 0.651 nan 8.290 nan 0.000 0.571 16 T N 1.365 116.077 114.554 0.263 0.000 2.821 16 T HA -0.115 4.233 4.350 -0.004 0.000 0.267 16 T C 2.835 177.592 174.700 0.095 0.000 1.046 16 T CA 1.775 64.038 62.100 0.271 0.000 1.139 16 T CB -0.338 68.702 68.868 0.286 0.000 0.871 16 T HN 0.523 nan 8.240 nan 0.000 0.454 17 S N 1.379 117.122 115.700 0.073 0.000 2.481 17 S HA 0.045 4.513 4.470 -0.004 0.000 0.231 17 S C 1.982 176.545 174.600 -0.061 0.000 0.996 17 S CA 0.596 58.800 58.200 0.008 0.000 0.942 17 S CB -0.553 62.644 63.200 -0.005 0.000 0.768 17 S HN 0.526 nan 8.310 nan 0.000 0.520 18 M N -0.135 119.441 119.600 -0.041 0.000 2.349 18 M HA 0.236 4.714 4.480 -0.004 0.000 0.266 18 M C 1.575 177.781 176.300 -0.156 0.000 1.076 18 M CA 1.256 56.511 55.300 -0.074 0.000 1.126 18 M CB 0.006 32.599 32.600 -0.011 0.000 1.392 18 M HN 0.199 nan 8.290 nan 0.000 0.440 19 M N 0.039 119.506 119.600 -0.222 0.000 2.308 19 M HA 0.136 4.613 4.480 -0.004 0.000 0.269 19 M C 1.782 177.832 176.300 -0.416 0.000 1.040 19 M CA 0.298 55.380 55.300 -0.363 0.000 1.024 19 M CB 0.015 32.240 32.600 -0.624 0.000 1.465 19 M HN 0.504 nan 8.290 nan 0.000 0.517 20 M N 0.398 119.788 119.600 -0.350 0.000 2.080 20 M HA -0.199 4.279 4.480 -0.004 0.000 0.260 20 M C 1.337 177.314 176.300 -0.538 0.000 1.068 20 M CA 2.292 57.409 55.300 -0.306 0.000 1.109 20 M CB -1.268 31.268 32.600 -0.105 0.000 1.342 20 M HN 0.110 nan 8.290 nan 0.000 0.405 21 D N 0.684 120.533 120.400 -0.918 0.000 2.178 21 D HA -0.158 4.479 4.640 -0.004 0.000 0.202 21 D C 1.931 177.883 176.300 -0.581 0.000 0.974 21 D CA 1.416 54.666 54.000 -1.249 0.000 0.841 21 D CB -0.536 39.245 40.800 -1.698 0.000 0.953 21 D HN 0.529 nan 8.370 nan 0.000 0.478 22 M N 0.126 119.484 119.600 -0.403 0.000 2.319 22 M HA 0.039 4.517 4.480 -0.004 0.000 0.265 22 M C 2.299 178.512 176.300 -0.145 0.000 1.068 22 M CA 0.622 55.789 55.300 -0.221 0.000 1.118 22 M CB -0.073 32.409 32.600 -0.197 0.000 1.395 22 M HN -0.031 nan 8.290 nan 0.000 0.435 23 L N -0.034 121.079 121.223 -0.183 0.000 2.353 23 L HA -0.149 4.189 4.340 -0.004 0.000 0.220 23 L C 1.865 178.776 176.870 0.068 0.000 1.133 23 L CA 0.675 55.472 54.840 -0.070 0.000 0.798 23 L CB -0.456 41.541 42.059 -0.103 0.000 0.922 23 L HN 0.370 nan 8.230 nan 0.000 0.445 24 L N -1.300 119.921 121.223 -0.003 0.000 2.529 24 L HA 0.108 4.446 4.340 -0.004 0.000 0.223 24 L C 0.221 176.985 176.870 -0.177 0.000 1.113 24 L CA 0.268 55.110 54.840 0.004 0.000 0.861 24 L CB 0.084 42.193 42.059 0.084 0.000 1.012 24 L HN 0.098 nan 8.230 nan 0.000 0.461 25 D N 0.105 120.484 120.400 -0.034 0.000 3.118 25 D HA -0.015 4.623 4.640 -0.004 0.000 0.286 25 D C 1.250 177.563 176.300 0.021 0.000 1.255 25 D CA 0.040 54.023 54.000 -0.029 0.000 0.748 25 D CB 0.540 41.358 40.800 0.030 0.000 1.332 25 D HN 0.145 nan 8.370 nan 0.000 0.575 26 E N 0.339 120.582 120.200 0.072 0.000 2.333 26 E HA -0.148 4.200 4.350 -0.004 0.000 0.198 26 E C 0.661 177.282 176.600 0.034 0.000 1.007 26 E CA 0.642 57.075 56.400 0.055 0.000 0.845 26 E CB 0.165 29.916 29.700 0.087 0.000 0.766 26 E HN 0.338 nan 8.360 nan 0.000 0.507 27 R N -0.276 120.245 120.500 0.035 0.000 2.600 27 R HA 0.366 4.703 4.340 -0.004 0.000 0.392 27 R C 0.279 176.583 176.300 0.007 0.000 1.032 27 R CA 0.304 56.416 56.100 0.020 0.000 1.139 27 R CB 0.817 31.132 30.300 0.025 0.000 1.400 27 R HN 0.180 nan 8.270 nan 0.000 0.566 28 A N 2.588 125.409 122.820 0.001 0.000 2.715 28 A HA -0.217 4.101 4.320 -0.004 0.000 0.301 28 A C 0.566 178.139 177.584 -0.018 0.000 1.515 28 A CA 1.622 53.652 52.037 -0.013 0.000 0.816 28 A CB -1.433 17.559 19.000 -0.014 0.000 1.004 28 A HN 0.625 nan 8.150 nan 0.000 0.483 29 D N -1.560 118.833 120.400 -0.011 0.000 2.431 29 D HA 0.144 4.782 4.640 -0.004 0.000 0.213 29 D C 0.494 176.783 176.300 -0.019 0.000 1.130 29 D CA -0.168 53.825 54.000 -0.011 0.000 0.834 29 D CB -0.046 40.756 40.800 0.002 0.000 0.985 29 D HN 0.629 nan 8.370 nan 0.000 0.504 30 R N 0.770 121.247 120.500 -0.039 0.000 2.438 30 R HA 0.263 4.600 4.340 -0.004 0.000 0.287 30 R C 0.388 176.646 176.300 -0.069 0.000 1.077 30 R CA 0.037 56.104 56.100 -0.054 0.000 1.034 30 R CB 0.979 31.223 30.300 -0.094 0.000 0.993 30 R HN 0.136 nan 8.270 nan 0.000 0.459 31 E N 0.906 121.075 120.200 -0.052 0.000 2.472 31 E HA -0.073 4.274 4.350 -0.004 0.000 0.196 31 E C 0.158 176.718 176.600 -0.067 0.000 1.033 31 E CA 0.269 56.637 56.400 -0.054 0.000 0.886 31 E CB 0.409 30.090 29.700 -0.033 0.000 0.944 31 E HN 0.585 nan 8.360 nan 0.000 0.492 32 D N 0.459 120.815 120.400 -0.074 0.000 2.395 32 D HA -0.002 4.636 4.640 -0.004 0.000 0.213 32 D C 0.313 176.546 176.300 -0.113 0.000 1.110 32 D CA -0.004 53.955 54.000 -0.068 0.000 0.835 32 D CB 0.399 41.184 40.800 -0.026 0.000 0.965 32 D HN 0.001 nan 8.370 nan 0.000 0.505 33 V N -3.212 116.579 119.914 -0.205 0.000 2.925 33 V HA 0.688 4.806 4.120 -0.004 0.000 0.311 33 V C -0.899 174.878 176.094 -0.528 0.000 1.104 33 V CA -0.904 61.163 62.300 -0.389 0.000 0.954 33 V CB 2.468 33.955 31.823 -0.561 0.000 1.022 33 V HN -0.036 nan 8.190 nan 0.000 0.427 34 E N 2.058 121.917 120.200 -0.569 0.000 2.290 34 E HA 0.650 4.997 4.350 -0.004 0.000 0.274 34 E C -2.031 174.461 176.600 -0.182 0.000 0.889 34 E CA -0.498 55.679 56.400 -0.372 0.000 0.760 34 E CB 2.582 32.260 29.700 -0.035 0.000 1.206 34 E HN 0.728 nan 8.360 nan 0.000 0.419 35 F N 1.912 121.958 119.950 0.160 0.000 2.546 35 F HA 0.592 5.116 4.527 -0.004 0.000 0.320 35 F C 0.485 176.244 175.800 -0.068 0.000 1.076 35 F CA -1.232 56.844 58.000 0.127 0.000 0.928 35 F CB 1.664 40.740 39.000 0.128 0.000 1.189 35 F HN 0.065 nan 8.300 nan 0.000 0.465 36 R N 1.501 122.022 120.500 0.035 0.000 2.740 36 R HA 0.744 5.082 4.340 -0.004 0.000 0.282 36 R C -1.476 174.828 176.300 0.007 0.000 0.969 36 R CA -1.008 54.993 56.100 -0.165 0.000 0.918 36 R CB 2.448 32.444 30.300 -0.506 0.000 1.175 36 R HN 0.418 nan 8.270 nan 0.000 0.464 37 V N 2.403 122.300 119.914 -0.029 0.000 2.588 37 V HA 0.580 4.697 4.120 -0.004 0.000 0.304 37 V C -0.279 175.792 176.094 -0.039 0.000 1.042 37 V CA -0.839 61.458 62.300 -0.005 0.000 0.877 37 V CB 2.099 33.887 31.823 -0.059 0.000 0.996 37 V HN 0.620 nan 8.190 nan 0.000 0.425 38 V N 1.264 121.165 119.914 -0.023 0.000 2.971 38 V HA 1.140 5.258 4.120 -0.004 0.000 0.309 38 V C -0.139 175.943 176.094 -0.019 0.000 1.130 38 V CA -0.034 62.249 62.300 -0.028 0.000 0.964 38 V CB 1.602 33.407 31.823 -0.029 0.000 1.029 38 V HN 1.264 nan 8.190 nan 0.000 0.427 39 G N 1.086 109.875 108.800 -0.018 0.000 2.495 39 G HA2 0.584 4.541 3.960 -0.004 0.000 0.294 39 G HA3 0.584 4.541 3.960 -0.004 0.000 0.294 39 G C -0.183 174.714 174.900 -0.004 0.000 1.397 39 G CA 0.160 45.251 45.100 -0.014 0.000 0.790 39 G HN 1.566 nan 8.290 nan 0.000 0.486 40 T N -2.112 112.444 114.554 0.003 0.000 3.215 40 T HA 0.546 4.894 4.350 -0.004 0.000 0.271 40 T C 0.958 175.661 174.700 0.005 0.000 1.012 40 T CA 0.927 63.033 62.100 0.011 0.000 0.899 40 T CB -0.056 68.829 68.868 0.028 0.000 1.089 40 T HN 2.050 nan 8.240 nan 0.000 0.552 41 S N 1.245 116.941 115.700 -0.006 0.000 3.583 41 S HA -0.286 4.181 4.470 -0.004 0.000 0.629 41 S C 1.426 176.027 174.600 0.001 0.000 2.549 41 S CA 1.672 59.868 58.200 -0.006 0.000 3.665 41 S CB -1.415 61.783 63.200 -0.003 0.000 0.265 41 S HN 1.461 nan 8.310 nan 0.000 1.206 42 V N 0.813 120.731 119.914 0.007 0.000 3.217 42 V HA 0.305 4.423 4.120 -0.004 0.000 0.264 42 V C 0.876 176.986 176.094 0.026 0.000 1.135 42 V CA 1.606 63.915 62.300 0.015 0.000 1.142 42 V CB -0.619 31.212 31.823 0.014 0.000 0.754 42 V HN 0.492 nan 8.190 nan 0.000 0.484 43 K N 2.389 122.804 120.400 0.026 0.000 2.339 43 K HA 0.433 4.751 4.320 -0.004 0.000 0.286 43 K C 0.137 176.768 176.600 0.052 0.000 1.050 43 K CA 0.177 56.485 56.287 0.036 0.000 0.956 43 K CB 1.201 33.719 32.500 0.030 0.000 0.990 43 K HN 0.646 nan 8.250 nan 0.000 0.475 44 M N -0.065 119.573 119.600 0.064 0.000 3.017 44 M HA 0.116 4.593 4.480 -0.004 0.000 0.423 44 M C -0.323 176.024 176.300 0.079 0.000 1.395 44 M CA -0.795 54.561 55.300 0.092 0.000 0.816 44 M CB 0.354 33.022 32.600 0.114 0.000 1.440 44 M HN 0.299 nan 8.290 nan 0.000 0.506 45 D N 0.741 121.175 120.400 0.058 0.000 2.368 45 D HA 0.178 4.815 4.640 -0.004 0.000 0.240 45 D C -2.068 174.258 176.300 0.043 0.000 1.169 45 D CA -1.069 52.958 54.000 0.044 0.000 0.906 45 D CB 0.704 41.525 40.800 0.035 0.000 1.187 45 D HN -0.042 nan 8.370 nan 0.000 0.435 46 P HA -0.159 nan 4.420 nan 0.000 0.215 46 P C 1.011 178.326 177.300 0.025 0.000 1.153 46 P CA 1.505 64.618 63.100 0.022 0.000 0.853 46 P CB 0.179 31.886 31.700 0.011 0.000 0.788 47 E N -1.151 119.064 120.200 0.024 0.000 2.085 47 E HA -0.159 4.188 4.350 -0.004 0.000 0.194 47 E C 2.073 178.691 176.600 0.031 0.000 0.994 47 E CA 1.272 57.686 56.400 0.023 0.000 0.801 47 E CB -1.348 28.363 29.700 0.020 0.000 0.743 47 E HN 0.264 nan 8.360 nan 0.000 0.453 48 C N -0.395 118.928 119.300 0.038 0.000 2.475 48 C HA 0.033 4.491 4.460 -0.004 0.000 0.279 48 C C 2.628 177.657 174.990 0.064 0.000 1.322 48 C CA 0.030 59.075 59.018 0.045 0.000 1.734 48 C CB -0.531 27.236 27.740 0.045 0.000 2.005 48 C HN 0.227 nan 8.230 nan 0.000 0.495 49 V N 1.128 121.088 119.914 0.078 0.000 2.358 49 V HA -0.226 3.892 4.120 -0.004 0.000 0.246 49 V C 2.485 178.627 176.094 0.080 0.000 1.047 49 V CA 2.240 64.609 62.300 0.114 0.000 1.035 49 V CB -0.746 31.141 31.823 0.106 0.000 0.658 49 V HN 0.630 nan 8.190 nan 0.000 0.452 50 E N 0.565 120.793 120.200 0.047 0.000 2.038 50 E HA -0.274 4.073 4.350 -0.004 0.000 0.195 50 E C 2.266 178.891 176.600 0.041 0.000 1.000 50 E CA 1.642 58.063 56.400 0.035 0.000 0.803 50 E CB -0.306 29.408 29.700 0.023 0.000 0.750 50 E HN 0.526 nan 8.360 nan 0.000 0.448 51 A N 1.322 124.166 122.820 0.039 0.000 1.892 51 A HA -0.229 4.088 4.320 -0.004 0.000 0.218 51 A C 2.458 180.067 177.584 0.042 0.000 1.188 51 A CA 2.436 54.494 52.037 0.035 0.000 0.631 51 A CB -1.084 17.933 19.000 0.030 0.000 0.822 51 A HN 0.478 nan 8.150 nan 0.000 0.447 52 A N -0.787 122.068 122.820 0.059 0.000 1.883 52 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 52 A C 2.245 179.876 177.584 0.078 0.000 1.186 52 A CA 2.021 54.100 52.037 0.070 0.000 0.624 52 A CB -0.949 18.113 19.000 0.105 0.000 0.822 52 A HN 0.488 nan 8.150 nan 0.000 0.444 53 V N -0.244 119.725 119.914 0.091 0.000 2.453 53 V HA -0.213 3.905 4.120 -0.004 0.000 0.247 53 V C 2.300 178.429 176.094 0.058 0.000 1.048 53 V CA 2.051 64.402 62.300 0.085 0.000 1.049 53 V CB -0.881 30.985 31.823 0.073 0.000 0.672 53 V HN 0.619 nan 8.190 nan 0.000 0.457 54 E N -0.283 119.946 120.200 0.048 0.000 2.160 54 E HA -0.228 4.119 4.350 -0.004 0.000 0.195 54 E C 2.236 178.854 176.600 0.031 0.000 0.991 54 E CA 1.407 57.831 56.400 0.040 0.000 0.810 54 E CB -0.193 29.527 29.700 0.033 0.000 0.742 54 E HN 0.529 nan 8.360 nan 0.000 0.466 55 M N -0.093 119.522 119.600 0.025 0.000 2.099 55 M HA -0.151 4.326 4.480 -0.004 0.000 0.262 55 M C 2.482 178.780 176.300 -0.004 0.000 1.067 55 M CA 1.373 56.678 55.300 0.009 0.000 1.124 55 M CB -0.194 32.409 32.600 0.005 0.000 1.353 55 M HN 0.163 nan 8.290 nan 0.000 0.410 56 A N 0.354 123.174 122.820 -0.000 0.000 1.902 56 A HA -0.133 4.184 4.320 -0.004 0.000 0.217 56 A C 2.047 179.609 177.584 -0.036 0.000 1.181 56 A CA 1.351 53.371 52.037 -0.029 0.000 0.623 56 A CB -0.886 18.103 19.000 -0.018 0.000 0.818 56 A HN 0.466 nan 8.150 nan 0.000 0.443 57 L N -0.597 120.633 121.223 0.011 0.000 2.156 57 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 57 L C 2.414 179.320 176.870 0.059 0.000 1.095 57 L CA 1.462 56.334 54.840 0.054 0.000 0.770 57 L CB -0.488 41.632 42.059 0.101 0.000 0.914 57 L HN 0.481 nan 8.230 nan 0.000 0.439 58 D N 0.902 121.325 120.400 0.037 0.000 2.117 58 D HA -0.161 4.477 4.640 -0.004 0.000 0.198 58 D C 2.164 178.478 176.300 0.025 0.000 0.982 58 D CA 1.251 55.272 54.000 0.034 0.000 0.828 58 D CB 0.158 40.972 40.800 0.022 0.000 0.967 58 D HN 0.305 nan 8.370 nan 0.000 0.464 59 I N 0.851 121.419 120.570 -0.002 0.000 2.439 59 I HA -0.156 4.011 4.170 -0.004 0.000 0.251 59 I C 2.552 178.688 176.117 0.031 0.000 1.139 59 I CA 0.767 62.057 61.300 -0.016 0.000 1.438 59 I CB -0.106 37.844 38.000 -0.084 0.000 1.085 59 I HN -0.026 nan 8.210 nan 0.000 0.427 60 A N 0.142 122.965 122.820 0.005 0.000 2.015 60 A HA -0.232 4.086 4.320 -0.004 0.000 0.219 60 A C 2.288 179.937 177.584 0.109 0.000 1.163 60 A CA 1.488 53.518 52.037 -0.012 0.000 0.646 60 A CB -0.534 18.256 19.000 -0.351 0.000 0.806 60 A HN 0.479 nan 8.150 nan 0.000 0.448 61 E N -0.132 120.143 120.200 0.126 0.000 2.070 61 E HA -0.273 4.074 4.350 -0.004 0.000 0.197 61 E C 1.092 177.757 176.600 0.109 0.000 1.004 61 E CA 1.695 58.175 56.400 0.133 0.000 0.805 61 E CB -0.106 29.651 29.700 0.095 0.000 0.744 61 E HN 0.542 nan 8.360 nan 0.000 0.451 62 D N -0.873 119.589 120.400 0.104 0.000 2.183 62 D HA -0.067 4.570 4.640 -0.004 0.000 0.205 62 D C 1.475 177.862 176.300 0.144 0.000 0.962 62 D CA 0.481 54.542 54.000 0.102 0.000 0.849 62 D CB -0.184 40.669 40.800 0.088 0.000 0.978 62 D HN 0.182 nan 8.370 nan 0.000 0.488 63 F N 1.496 121.434 119.950 -0.020 0.000 2.335 63 F HA 0.049 4.573 4.527 -0.004 0.000 0.296 63 F C 0.137 175.917 175.800 -0.034 0.000 1.091 63 F CA 0.687 58.663 58.000 -0.039 0.000 1.399 63 F CB 0.189 39.148 39.000 -0.068 0.000 1.067 63 F HN -0.146 nan 8.300 nan 0.000 0.520 64 E N 0.786 120.968 120.200 -0.029 0.000 2.252 64 E HA -0.176 4.172 4.350 -0.004 0.000 0.199 64 E C -2.313 174.169 176.600 -0.196 0.000 1.352 64 E CA 0.081 56.452 56.400 -0.049 0.000 0.682 64 E CB -2.066 27.603 29.700 -0.050 0.000 1.142 64 E HN 0.268 nan 8.360 nan 0.000 0.367 65 P HA -0.037 nan 4.420 nan 0.000 0.268 65 P C 0.220 177.487 177.300 -0.056 0.000 1.205 65 P CA 0.130 63.103 63.100 -0.212 0.000 0.771 65 P CB 0.713 32.269 31.700 -0.239 0.000 0.858 66 D N 1.493 121.845 120.400 -0.079 0.000 2.234 66 D HA 0.030 4.668 4.640 -0.004 0.000 0.205 66 D C 0.689 177.139 176.300 0.250 0.000 0.962 66 D CA 1.403 55.459 54.000 0.095 0.000 0.855 66 D CB 0.056 40.931 40.800 0.126 0.000 0.951 66 D HN 0.488 nan 8.370 nan 0.000 0.500 67 F N -1.044 118.929 119.950 0.038 0.000 2.713 67 F HA 0.536 5.060 4.527 -0.004 0.000 0.311 67 F C -1.611 174.152 175.800 -0.061 0.000 1.141 67 F CA -1.378 56.641 58.000 0.031 0.000 0.939 67 F CB 1.021 40.045 39.000 0.040 0.000 1.325 67 F HN -0.395 nan 8.300 nan 0.000 0.453 68 I N 2.487 123.144 120.570 0.145 0.000 2.509 68 I HA 0.617 4.785 4.170 -0.004 0.000 0.293 68 I C -1.136 175.035 176.117 0.090 0.000 1.020 68 I CA -1.375 59.910 61.300 -0.025 0.000 1.088 68 I CB 2.175 40.176 38.000 0.003 0.000 1.267 68 I HN 0.496 nan 8.210 nan 0.000 0.430 69 V N 5.853 125.714 119.914 -0.089 0.000 2.448 69 V HA 0.285 4.403 4.120 -0.004 0.000 0.295 69 V C -1.049 175.115 176.094 0.116 0.000 1.025 69 V CA -0.739 61.581 62.300 0.033 0.000 0.859 69 V CB 1.671 33.388 31.823 -0.177 0.000 0.988 69 V HN 0.517 nan 8.190 nan 0.000 0.431 70 Y N 3.385 123.744 120.300 0.098 0.000 2.331 70 Y HA 0.762 5.310 4.550 -0.004 0.000 0.338 70 Y C 0.354 176.332 175.900 0.130 0.000 0.992 70 Y CA -0.459 57.699 58.100 0.097 0.000 1.121 70 Y CB 1.744 40.253 38.460 0.082 0.000 1.184 70 Y HN 0.690 nan 8.280 nan 0.000 0.469 71 G N 2.956 111.494 108.800 -0.437 0.000 2.609 71 G HA2 0.628 4.585 3.960 -0.004 0.000 0.308 71 G HA3 0.628 4.585 3.960 -0.004 0.000 0.308 71 G C -0.905 173.767 174.900 -0.380 0.000 1.369 71 G CA -0.396 44.580 45.100 -0.206 0.000 0.958 71 G HN 1.140 nan 8.290 nan 0.000 0.499 72 G N 1.817 110.549 108.800 -0.113 0.000 2.338 72 G HA2 0.608 4.565 3.960 -0.004 0.000 0.295 72 G HA3 0.608 4.565 3.960 -0.004 0.000 0.295 72 G C -3.459 171.505 174.900 0.106 0.000 1.461 72 G CA -0.782 44.296 45.100 -0.037 0.000 0.817 72 G HN 0.537 nan 8.290 nan 0.000 0.556 73 P HA 0.186 nan 4.420 nan 0.000 0.270 73 P C 0.176 177.551 177.300 0.126 0.000 1.223 73 P CA -0.136 63.030 63.100 0.110 0.000 0.785 73 P CB 0.420 32.178 31.700 0.097 0.000 0.923 74 N N 2.022 120.782 118.700 0.100 0.000 2.650 74 N HA -0.169 4.568 4.740 -0.004 0.000 0.300 74 N C -1.665 173.890 175.510 0.075 0.000 1.197 74 N CA 0.079 53.172 53.050 0.073 0.000 0.746 74 N CB -0.639 37.878 38.487 0.051 0.000 0.976 74 N HN 0.250 nan 8.380 nan 0.000 0.558 75 P HA -0.053 nan 4.420 nan 0.000 0.223 75 P C 0.766 178.065 177.300 -0.000 0.000 1.144 75 P CA 1.651 64.779 63.100 0.048 0.000 0.783 75 P CB 0.128 31.848 31.700 0.034 0.000 0.771 76 A N -0.981 121.835 122.820 -0.007 0.000 2.132 76 A HA 0.398 4.716 4.320 -0.004 0.000 0.213 76 A C 1.319 178.888 177.584 -0.025 0.000 1.154 76 A CA 0.355 52.377 52.037 -0.026 0.000 0.753 76 A CB -0.846 18.134 19.000 -0.034 0.000 0.826 76 A HN 0.222 nan 8.150 nan 0.000 0.469 77 A N 0.398 123.212 122.820 -0.010 0.000 2.366 77 A HA 0.452 4.770 4.320 -0.004 0.000 0.250 77 A C -1.047 176.531 177.584 -0.010 0.000 1.099 77 A CA -0.656 51.374 52.037 -0.011 0.000 0.794 77 A CB -0.149 18.859 19.000 0.013 0.000 1.056 77 A HN 0.160 nan 8.150 nan 0.000 0.499 78 P HA -0.087 nan 4.420 nan 0.000 0.217 78 P C 1.636 178.932 177.300 -0.007 0.000 1.150 78 P CA 1.907 65.001 63.100 -0.010 0.000 0.832 78 P CB 0.009 31.705 31.700 -0.006 0.000 0.787 79 G N 0.612 109.420 108.800 0.013 0.000 2.434 79 G HA2 -0.161 3.797 3.960 -0.004 0.000 0.214 79 G HA3 -0.161 3.797 3.960 -0.004 0.000 0.214 79 G C -0.792 174.099 174.900 -0.015 0.000 1.202 79 G CA 0.959 46.073 45.100 0.023 0.000 0.788 79 G HN 0.248 nan 8.290 nan 0.000 0.539 80 P HA -0.027 nan 4.420 nan 0.000 0.218 80 P C 2.082 179.276 177.300 -0.177 0.000 1.148 80 P CA 1.465 64.491 63.100 -0.124 0.000 0.822 80 P CB -0.036 31.690 31.700 0.044 0.000 0.784 81 S N -0.313 115.334 115.700 -0.088 0.000 2.387 81 S HA -0.131 4.337 4.470 -0.004 0.000 0.226 81 S C 1.892 176.441 174.600 -0.086 0.000 1.026 81 S CA 1.341 59.495 58.200 -0.077 0.000 0.972 81 S CB -0.532 62.640 63.200 -0.047 0.000 0.814 81 S HN 0.144 nan 8.310 nan 0.000 0.477 82 K N 2.491 122.843 120.400 -0.080 0.000 2.097 82 K HA 0.094 4.412 4.320 -0.004 0.000 0.206 82 K C 1.940 178.476 176.600 -0.107 0.000 1.049 82 K CA 1.383 57.629 56.287 -0.068 0.000 0.933 82 K CB -0.678 31.797 32.500 -0.040 0.000 0.717 82 K HN 0.212 nan 8.250 nan 0.000 0.442 83 A N 1.091 123.788 122.820 -0.205 0.000 1.902 83 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 83 A C 2.107 179.549 177.584 -0.236 0.000 1.181 83 A CA 1.613 53.465 52.037 -0.309 0.000 0.623 83 A CB -0.492 18.012 19.000 -0.827 0.000 0.818 83 A HN 0.376 nan 8.150 nan 0.000 0.443 84 R N -0.181 120.185 120.500 -0.222 0.000 2.096 84 R HA -0.152 4.185 4.340 -0.004 0.000 0.235 84 R C 2.053 178.318 176.300 -0.057 0.000 1.127 84 R CA 1.608 57.639 56.100 -0.115 0.000 0.968 84 R CB -0.388 29.860 30.300 -0.085 0.000 0.861 84 R HN 0.700 nan 8.270 nan 0.000 0.440 85 E N 0.618 120.785 120.200 -0.056 0.000 2.077 85 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 85 E C 2.088 178.679 176.600 -0.015 0.000 0.989 85 E CA 1.427 57.810 56.400 -0.028 0.000 0.800 85 E CB -0.090 29.594 29.700 -0.026 0.000 0.746 85 E HN 0.333 nan 8.360 nan 0.000 0.452 86 M N 0.405 119.993 119.600 -0.021 0.000 2.132 86 M HA -0.103 4.375 4.480 -0.004 0.000 0.263 86 M C 2.281 178.597 176.300 0.026 0.000 1.065 86 M CA 1.265 56.567 55.300 0.003 0.000 1.122 86 M CB -0.221 32.381 32.600 0.004 0.000 1.365 86 M HN 0.084 nan 8.290 nan 0.000 0.411 87 L N 0.034 121.269 121.223 0.020 0.000 2.109 87 L HA -0.044 4.293 4.340 -0.004 0.000 0.207 87 L C 2.889 179.794 176.870 0.058 0.000 1.086 87 L CA 0.791 55.667 54.840 0.060 0.000 0.760 87 L CB -0.855 41.239 42.059 0.059 0.000 0.910 87 L HN 0.285 nan 8.230 nan 0.000 0.437 88 A N -0.342 122.497 122.820 0.032 0.000 2.024 88 A HA -0.244 4.074 4.320 -0.004 0.000 0.220 88 A C 1.729 179.327 177.584 0.024 0.000 1.164 88 A CA 2.131 54.185 52.037 0.029 0.000 0.643 88 A CB -0.412 18.597 19.000 0.015 0.000 0.806 88 A HN 0.339 nan 8.150 nan 0.000 0.451 89 D N -0.890 119.523 120.400 0.022 0.000 2.367 89 D HA 0.086 4.723 4.640 -0.004 0.000 0.207 89 D C 1.256 177.564 176.300 0.014 0.000 1.034 89 D CA 0.755 54.764 54.000 0.014 0.000 0.861 89 D CB 0.134 40.941 40.800 0.012 0.000 0.943 89 D HN 0.504 nan 8.370 nan 0.000 0.515 90 S N 0.050 115.772 115.700 0.037 0.000 2.634 90 S HA 0.057 4.525 4.470 -0.004 0.000 0.261 90 S C 1.217 175.789 174.600 -0.046 0.000 1.271 90 S CA -0.543 57.681 58.200 0.040 0.000 0.985 90 S CB 1.241 64.539 63.200 0.164 0.000 0.968 90 S HN 0.239 nan 8.310 nan 0.000 0.568 91 E N -0.469 119.601 120.200 -0.216 0.000 2.502 91 E HA -0.004 4.343 4.350 -0.004 0.000 0.194 91 E C -0.881 175.491 176.600 -0.381 0.000 1.062 91 E CA 0.070 56.258 56.400 -0.352 0.000 0.867 91 E CB -0.220 29.180 29.700 -0.500 0.000 0.888 91 E HN 0.715 nan 8.360 nan 0.000 0.510 92 Y N 1.548 121.873 120.300 0.041 0.000 2.330 92 Y HA 0.382 4.929 4.550 -0.004 0.000 0.336 92 Y C -2.090 173.853 175.900 0.072 0.000 1.036 92 Y CA -3.318 54.816 58.100 0.056 0.000 1.125 92 Y CB 0.816 39.312 38.460 0.059 0.000 1.194 92 Y HN -0.032 nan 8.280 nan 0.000 0.469 93 P HA 0.267 nan 4.420 nan 0.000 0.266 93 P C -0.955 176.479 177.300 0.222 0.000 1.193 93 P CA 0.077 63.283 63.100 0.177 0.000 0.770 93 P CB 0.701 32.498 31.700 0.162 0.000 0.836 94 A N 1.651 124.569 122.820 0.163 0.000 2.594 94 A HA 0.655 4.972 4.320 -0.004 0.000 0.295 94 A C -1.504 176.164 177.584 0.140 0.000 1.071 94 A CA -0.512 51.632 52.037 0.177 0.000 0.685 94 A CB 1.347 20.443 19.000 0.160 0.000 1.285 94 A HN 0.275 nan 8.150 nan 0.000 0.405 95 V N 2.672 122.693 119.914 0.179 0.000 2.638 95 V HA 0.478 4.596 4.120 -0.004 0.000 0.306 95 V C -0.900 175.335 176.094 0.235 0.000 1.052 95 V CA -0.559 61.841 62.300 0.166 0.000 0.885 95 V CB 1.737 33.665 31.823 0.175 0.000 0.999 95 V HN 0.713 nan 8.190 nan 0.000 0.424 96 I N 5.260 125.973 120.570 0.240 0.000 2.354 96 I HA 0.467 4.634 4.170 -0.004 0.000 0.292 96 I C -0.089 176.195 176.117 0.278 0.000 0.989 96 I CA -0.503 60.969 61.300 0.286 0.000 1.188 96 I CB 1.537 39.679 38.000 0.237 0.000 1.342 96 I HN 0.420 nan 8.210 nan 0.000 0.457 97 I N 5.527 126.266 120.570 0.281 0.000 2.330 97 I HA 0.582 4.750 4.170 -0.004 0.000 0.289 97 I C 0.584 176.824 176.117 0.205 0.000 1.001 97 I CA -0.088 61.355 61.300 0.238 0.000 1.193 97 I CB 1.687 39.839 38.000 0.252 0.000 1.345 97 I HN 0.693 nan 8.210 nan 0.000 0.461 98 G N 5.095 114.001 108.800 0.176 0.000 2.866 98 G HA2 0.518 4.476 3.960 -0.004 0.000 0.289 98 G HA3 0.518 4.476 3.960 -0.004 0.000 0.289 98 G C -1.323 173.648 174.900 0.118 0.000 1.396 98 G CA -0.428 44.758 45.100 0.144 0.000 0.848 98 G HN 0.531 nan 8.290 nan 0.000 0.515 99 D N -1.031 119.427 120.400 0.098 0.000 2.541 99 D HA 0.520 5.157 4.640 -0.004 0.000 0.276 99 D C 1.666 178.002 176.300 0.060 0.000 1.190 99 D CA 0.155 54.205 54.000 0.084 0.000 1.095 99 D CB 0.583 41.436 40.800 0.088 0.000 1.173 99 D HN 0.528 nan 8.370 nan 0.000 0.604 100 A N -0.541 122.310 122.820 0.052 0.000 1.930 100 A HA 0.007 4.325 4.320 -0.004 0.000 0.217 100 A C -0.480 177.115 177.584 0.018 0.000 1.175 100 A CA 1.270 53.328 52.037 0.034 0.000 0.627 100 A CB -1.681 17.341 19.000 0.037 0.000 0.815 100 A HN 0.448 nan 8.150 nan 0.000 0.443 101 P HA -0.081 nan 4.420 nan 0.000 0.221 101 P C 1.549 178.843 177.300 -0.010 0.000 1.145 101 P CA 1.503 64.606 63.100 0.006 0.000 0.795 101 P CB -0.348 31.361 31.700 0.015 0.000 0.775 102 G N -0.347 108.449 108.800 -0.005 0.000 2.501 102 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.220 102 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.220 102 G C 1.367 176.214 174.900 -0.089 0.000 1.114 102 G CA 0.311 45.389 45.100 -0.036 0.000 0.757 102 G HN 0.266 nan 8.290 nan 0.000 0.559 103 L N -0.383 120.798 121.223 -0.069 0.000 2.131 103 L HA -0.049 4.289 4.340 -0.004 0.000 0.210 103 L C 2.840 179.661 176.870 -0.082 0.000 1.092 103 L CA 1.062 55.850 54.840 -0.087 0.000 0.759 103 L CB -0.221 41.810 42.059 -0.046 0.000 0.903 103 L HN 0.191 nan 8.230 nan 0.000 0.435 104 K N -0.227 120.137 120.400 -0.060 0.000 2.218 104 K HA -0.150 4.167 4.320 -0.004 0.000 0.205 104 K C 1.422 177.984 176.600 -0.064 0.000 1.046 104 K CA 1.539 57.794 56.287 -0.053 0.000 0.933 104 K CB -0.073 32.400 32.500 -0.044 0.000 0.728 104 K HN 0.381 nan 8.250 nan 0.000 0.454 105 V N -2.778 117.084 119.914 -0.086 0.000 3.176 105 V HA 0.201 4.318 4.120 -0.004 0.000 0.332 105 V C 1.478 177.487 176.094 -0.141 0.000 1.414 105 V CA -0.358 61.888 62.300 -0.090 0.000 1.133 105 V CB 0.316 32.095 31.823 -0.073 0.000 1.088 105 V HN 0.032 nan 8.190 nan 0.000 0.473 106 K N 1.270 121.549 120.400 -0.201 0.000 2.020 106 K HA -0.230 4.088 4.320 -0.004 0.000 0.212 106 K C 1.735 178.224 176.600 -0.185 0.000 1.050 106 K CA 2.559 58.639 56.287 -0.345 0.000 0.929 106 K CB -0.159 32.137 32.500 -0.339 0.000 0.714 106 K HN 0.526 nan 8.250 nan 0.000 0.443 107 D N 0.656 121.002 120.400 -0.090 0.000 2.133 107 D HA -0.186 4.451 4.640 -0.004 0.000 0.195 107 D C 1.800 178.089 176.300 -0.019 0.000 0.997 107 D CA 1.322 55.304 54.000 -0.030 0.000 0.840 107 D CB -0.193 40.594 40.800 -0.021 0.000 0.947 107 D HN 0.412 nan 8.370 nan 0.000 0.452 108 E N -0.046 120.132 120.200 -0.036 0.000 2.058 108 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 108 E C 2.273 178.870 176.600 -0.006 0.000 0.997 108 E CA 0.782 57.169 56.400 -0.022 0.000 0.801 108 E CB -0.126 29.555 29.700 -0.032 0.000 0.746 108 E HN 0.305 nan 8.360 nan 0.000 0.450 109 M N 0.451 120.041 119.600 -0.017 0.000 2.159 109 M HA -0.183 4.295 4.480 -0.004 0.000 0.263 109 M C 2.117 178.475 176.300 0.097 0.000 1.063 109 M CA 1.334 56.657 55.300 0.039 0.000 1.110 109 M CB -0.187 32.435 32.600 0.037 0.000 1.374 109 M HN 0.090 nan 8.290 nan 0.000 0.411 110 E N 0.131 120.396 120.200 0.108 0.000 2.047 110 E HA -0.232 4.116 4.350 -0.004 0.000 0.191 110 E C 1.835 178.472 176.600 0.063 0.000 0.987 110 E CA 1.124 57.596 56.400 0.121 0.000 0.799 110 E CB -0.185 29.588 29.700 0.121 0.000 0.752 110 E HN 0.540 nan 8.360 nan 0.000 0.449 111 E N 0.714 120.937 120.200 0.039 0.000 2.333 111 E HA -0.203 4.145 4.350 -0.004 0.000 0.198 111 E C 1.644 178.257 176.600 0.022 0.000 1.007 111 E CA 0.738 57.152 56.400 0.023 0.000 0.845 111 E CB 0.150 29.857 29.700 0.012 0.000 0.766 111 E HN 0.269 nan 8.360 nan 0.000 0.507 112 Q N -1.106 118.711 119.800 0.029 0.000 2.408 112 Q HA 0.097 4.435 4.340 -0.004 0.000 0.205 112 Q C 0.940 176.960 176.000 0.034 0.000 0.919 112 Q CA 0.441 56.259 55.803 0.026 0.000 0.932 112 Q CB 0.819 29.571 28.738 0.023 0.000 1.058 112 Q HN 0.424 nan 8.270 nan 0.000 0.517 113 G N 1.112 109.938 108.800 0.044 0.000 2.147 113 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.244 113 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.244 113 G C -0.157 174.773 174.900 0.050 0.000 1.005 113 G CA -0.079 45.045 45.100 0.040 0.000 0.713 113 G HN 0.202 nan 8.290 nan 0.000 0.515 114 L N 0.220 121.488 121.223 0.075 0.000 2.379 114 L HA 0.697 5.035 4.340 -0.004 0.000 0.269 114 L C 1.388 178.318 176.870 0.100 0.000 1.084 114 L CA -0.394 54.502 54.840 0.093 0.000 0.802 114 L CB 1.266 43.395 42.059 0.116 0.000 1.175 114 L HN 0.206 nan 8.230 nan 0.000 0.448 115 G N 0.497 109.326 108.800 0.048 0.000 2.547 115 G HA2 0.512 4.469 3.960 -0.004 0.000 0.291 115 G HA3 0.512 4.469 3.960 -0.004 0.000 0.291 115 G C -1.431 173.500 174.900 0.052 0.000 1.211 115 G CA -0.150 44.910 45.100 -0.067 0.000 0.950 115 G HN 0.641 nan 8.290 nan 0.000 0.504 116 Y N -2.562 117.731 120.300 -0.011 0.000 2.592 116 Y HA 0.695 5.242 4.550 -0.004 0.000 0.334 116 Y C -1.124 174.766 175.900 -0.017 0.000 1.136 116 Y CA -1.629 56.478 58.100 0.013 0.000 1.042 116 Y CB 1.370 39.846 38.460 0.027 0.000 1.325 116 Y HN 0.410 nan 8.280 nan 0.000 0.457 117 I N 3.929 124.616 120.570 0.195 0.000 2.468 117 I HA 0.357 4.525 4.170 -0.004 0.000 0.284 117 I C -1.273 174.959 176.117 0.192 0.000 1.038 117 I CA -0.630 60.745 61.300 0.125 0.000 1.083 117 I CB 1.713 39.721 38.000 0.014 0.000 1.223 117 I HN 0.516 nan 8.210 nan 0.000 0.443 118 L N 6.906 128.253 121.223 0.206 0.000 2.287 118 L HA 0.531 4.868 4.340 -0.004 0.000 0.287 118 L C -0.486 176.449 176.870 0.109 0.000 1.022 118 L CA -0.899 54.029 54.840 0.147 0.000 0.814 118 L CB 1.891 44.016 42.059 0.110 0.000 1.217 118 L HN 0.263 nan 8.230 nan 0.000 0.420 119 V N 4.240 124.215 119.914 0.101 0.000 2.294 119 V HA 0.178 4.296 4.120 -0.004 0.000 0.272 119 V C 0.880 177.014 176.094 0.068 0.000 1.027 119 V CA -0.524 61.827 62.300 0.085 0.000 0.823 119 V CB 1.008 32.893 31.823 0.104 0.000 1.030 119 V HN 0.738 nan 8.190 nan 0.000 0.457 120 K N 4.688 125.119 120.400 0.052 0.000 2.097 120 K HA -0.038 4.280 4.320 -0.004 0.000 0.205 120 K C -0.716 175.908 176.600 0.040 0.000 1.050 120 K CA 1.236 57.550 56.287 0.044 0.000 0.938 120 K CB -0.628 31.893 32.500 0.035 0.000 0.718 120 K HN 0.527 nan 8.250 nan 0.000 0.442 121 P HA -0.103 nan 4.420 nan 0.000 0.234 121 P C -0.325 176.986 177.300 0.019 0.000 1.167 121 P CA 0.871 63.977 63.100 0.011 0.000 0.763 121 P CB -0.037 31.653 31.700 -0.017 0.000 0.835 122 D N 0.850 121.278 120.400 0.046 0.000 2.551 122 D HA 0.259 4.896 4.640 -0.004 0.000 0.223 122 D C -0.117 176.246 176.300 0.105 0.000 1.144 122 D CA -0.152 53.892 54.000 0.073 0.000 1.025 122 D CB -0.386 40.472 40.800 0.097 0.000 1.085 122 D HN 0.011 nan 8.370 nan 0.000 0.506 123 A N 3.300 126.194 122.820 0.123 0.000 2.340 123 A HA 0.344 4.662 4.320 -0.004 0.000 0.268 123 A C 0.601 178.303 177.584 0.197 0.000 1.100 123 A CA -0.600 51.527 52.037 0.151 0.000 0.803 123 A CB 0.549 19.639 19.000 0.149 0.000 1.043 123 A HN 0.625 nan 8.150 nan 0.000 0.488 124 M N 2.384 122.058 119.600 0.124 0.000 2.248 124 M HA 0.263 4.741 4.480 -0.004 0.000 0.345 124 M C -0.357 175.914 176.300 -0.048 0.000 1.243 124 M CA -0.378 54.959 55.300 0.061 0.000 1.090 124 M CB 0.022 32.671 32.600 0.083 0.000 1.683 124 M HN 0.658 nan 8.290 nan 0.000 0.450 125 L N 4.055 125.128 121.223 -0.249 0.000 2.472 125 L HA 0.714 5.052 4.340 -0.004 0.000 0.256 125 L C 0.586 177.400 176.870 -0.093 0.000 1.111 125 L CA -0.512 54.012 54.840 -0.526 0.000 0.800 125 L CB -0.510 40.911 42.059 -1.065 0.000 1.286 125 L HN 0.687 nan 8.230 nan 0.000 0.479 126 G N -0.181 108.753 108.800 0.223 0.000 3.213 126 G HA2 0.448 4.406 3.960 -0.004 0.000 0.263 126 G HA3 0.448 4.406 3.960 -0.004 0.000 0.263 126 G C 0.244 175.183 174.900 0.066 0.000 0.829 126 G CA 0.045 45.225 45.100 0.134 0.000 1.983 126 G HN 1.004 nan 8.290 nan 0.000 0.616 127 A N 3.067 125.858 122.820 -0.048 0.000 2.981 127 A HA 0.474 4.792 4.320 -0.004 0.000 0.280 127 A C 0.617 178.135 177.584 -0.111 0.000 1.743 127 A CA -0.281 51.715 52.037 -0.069 0.000 1.430 127 A CB -0.039 18.902 19.000 -0.098 0.000 1.085 127 A HN 0.390 nan 8.150 nan 0.000 0.597 128 R N 0.570 121.049 120.500 -0.034 0.000 2.599 128 R HA 0.310 4.648 4.340 -0.004 0.000 0.295 128 R C 0.945 177.270 176.300 0.042 0.000 0.963 128 R CA -0.741 55.333 56.100 -0.043 0.000 0.883 128 R CB 1.248 31.538 30.300 -0.017 0.000 1.171 128 R HN 0.779 nan 8.270 nan 0.000 0.450 129 R N 1.468 121.981 120.500 0.020 0.000 2.127 129 R HA -0.178 4.159 4.340 -0.004 0.000 0.238 129 R C 0.430 176.763 176.300 0.055 0.000 1.134 129 R CA 1.930 58.045 56.100 0.026 0.000 0.975 129 R CB 0.297 30.608 30.300 0.019 0.000 0.865 129 R HN 0.537 nan 8.270 nan 0.000 0.447 130 E N -1.109 119.161 120.200 0.116 0.000 2.338 130 E HA -0.140 4.208 4.350 -0.004 0.000 0.197 130 E C 0.961 177.654 176.600 0.154 0.000 1.007 130 E CA 1.097 57.570 56.400 0.122 0.000 0.849 130 E CB -0.005 29.782 29.700 0.145 0.000 0.774 130 E HN 0.373 nan 8.360 nan 0.000 0.506 131 F N -0.688 119.247 119.950 -0.026 0.000 2.537 131 F HA 0.286 4.810 4.527 -0.004 0.000 0.275 131 F C 0.120 175.863 175.800 -0.096 0.000 0.947 131 F CA -0.441 57.517 58.000 -0.071 0.000 1.238 131 F CB 0.358 39.296 39.000 -0.103 0.000 1.071 131 F HN -0.123 nan 8.300 nan 0.000 0.749 132 L N 3.373 124.453 121.223 -0.238 0.000 2.312 132 L HA 0.262 4.600 4.340 -0.004 0.000 0.287 132 L C -0.318 176.436 176.870 -0.194 0.000 1.091 132 L CA -0.306 54.336 54.840 -0.330 0.000 0.846 132 L CB -0.595 41.393 42.059 -0.118 0.000 1.219 132 L HN 0.305 nan 8.230 nan 0.000 0.439 133 D N 4.051 124.318 120.400 -0.222 0.000 2.529 133 D HA 0.370 5.008 4.640 -0.004 0.000 0.273 133 D C -2.128 174.114 176.300 -0.097 0.000 1.197 133 D CA -2.009 51.916 54.000 -0.125 0.000 1.070 133 D CB 0.350 41.084 40.800 -0.111 0.000 1.134 133 D HN 0.148 nan 8.370 nan 0.000 0.590 134 P HA -0.109 nan 4.420 nan 0.000 0.216 134 P C 1.688 178.969 177.300 -0.032 0.000 1.150 134 P CA 0.846 63.925 63.100 -0.036 0.000 0.837 134 P CB 0.208 31.893 31.700 -0.025 0.000 0.786 135 V N -0.086 119.801 119.914 -0.045 0.000 2.343 135 V HA -0.239 3.879 4.120 -0.004 0.000 0.247 135 V C 2.545 178.619 176.094 -0.033 0.000 1.051 135 V CA 2.088 64.368 62.300 -0.033 0.000 1.036 135 V CB -1.052 30.750 31.823 -0.035 0.000 0.654 135 V HN 0.129 nan 8.190 nan 0.000 0.451 136 E N -0.007 120.133 120.200 -0.100 0.000 2.085 136 E HA -0.256 4.092 4.350 -0.004 0.000 0.194 136 E C 2.164 178.788 176.600 0.041 0.000 0.994 136 E CA 1.733 58.062 56.400 -0.117 0.000 0.801 136 E CB -0.423 29.000 29.700 -0.463 0.000 0.743 136 E HN 0.408 nan 8.360 nan 0.000 0.453 137 M N 0.096 119.704 119.600 0.012 0.000 2.108 137 M HA -0.172 4.306 4.480 -0.004 0.000 0.261 137 M C 2.080 178.460 176.300 0.133 0.000 1.066 137 M CA 2.129 57.478 55.300 0.082 0.000 1.107 137 M CB -0.635 31.981 32.600 0.027 0.000 1.356 137 M HN 0.235 nan 8.290 nan 0.000 0.406 138 A N 0.480 123.348 122.820 0.081 0.000 1.898 138 A HA -0.134 4.184 4.320 -0.004 0.000 0.216 138 A C 2.082 179.723 177.584 0.094 0.000 1.181 138 A CA 1.522 53.605 52.037 0.077 0.000 0.620 138 A CB -0.872 18.153 19.000 0.041 0.000 0.819 138 A HN 0.599 nan 8.150 nan 0.000 0.442 139 I N -1.981 118.650 120.570 0.101 0.000 2.226 139 I HA -0.275 3.892 4.170 -0.004 0.000 0.245 139 I C 2.458 178.652 176.117 0.129 0.000 1.100 139 I CA 1.805 63.166 61.300 0.102 0.000 1.374 139 I CB -0.399 37.663 38.000 0.103 0.000 1.057 139 I HN 0.563 nan 8.210 nan 0.000 0.413 140 Y N 1.944 122.281 120.300 0.061 0.000 2.145 140 Y HA -0.288 4.260 4.550 -0.003 0.000 0.286 140 Y C 2.473 178.365 175.900 -0.014 0.000 1.145 140 Y CA 1.772 59.864 58.100 -0.012 0.000 1.148 140 Y CB -0.310 38.101 38.460 -0.082 0.000 0.981 140 Y HN 0.160 nan 8.280 nan 0.000 0.507 141 N N 0.365 119.186 118.700 0.201 0.000 2.205 141 N HA -0.212 4.525 4.740 -0.004 0.000 0.186 141 N C 1.892 177.405 175.510 0.005 0.000 1.015 141 N CA 1.244 54.352 53.050 0.097 0.000 0.862 141 N CB -0.350 38.216 38.487 0.133 0.000 0.986 141 N HN 0.545 nan 8.380 nan 0.000 0.429 142 A N 1.297 124.122 122.820 0.009 0.000 1.898 142 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 142 A C 1.889 179.448 177.584 -0.041 0.000 1.181 142 A CA 1.417 53.456 52.037 0.002 0.000 0.620 142 A CB -0.292 18.717 19.000 0.015 0.000 0.819 142 A HN 0.123 nan 8.150 nan 0.000 0.442 143 D N -0.436 119.907 120.400 -0.095 0.000 2.097 143 D HA -0.115 4.523 4.640 -0.004 0.000 0.197 143 D C 1.910 178.097 176.300 -0.189 0.000 0.984 143 D CA 1.334 55.252 54.000 -0.136 0.000 0.826 143 D CB -0.472 40.225 40.800 -0.171 0.000 0.973 143 D HN 0.316 nan 8.370 nan 0.000 0.460 144 L N 0.591 121.633 121.223 -0.301 0.000 2.042 144 L HA -0.129 4.208 4.340 -0.004 0.000 0.210 144 L C 2.283 179.070 176.870 -0.139 0.000 1.076 144 L CA 1.592 56.271 54.840 -0.268 0.000 0.749 144 L CB -0.550 41.305 42.059 -0.340 0.000 0.893 144 L HN 0.013 nan 8.230 nan 0.000 0.432 145 M N -1.040 118.531 119.600 -0.048 0.000 2.108 145 M HA -0.267 4.211 4.480 -0.004 0.000 0.261 145 M C 2.259 178.553 176.300 -0.010 0.000 1.066 145 M CA 1.993 57.327 55.300 0.057 0.000 1.107 145 M CB -0.152 32.526 32.600 0.131 0.000 1.356 145 M HN 0.211 nan 8.290 nan 0.000 0.406 146 K N 0.018 120.401 120.400 -0.028 0.000 2.032 146 K HA -0.101 4.216 4.320 -0.004 0.000 0.209 146 K C 1.492 178.044 176.600 -0.080 0.000 1.048 146 K CA 1.806 58.075 56.287 -0.030 0.000 0.927 146 K CB -0.854 31.630 32.500 -0.027 0.000 0.712 146 K HN 0.312 nan 8.250 nan 0.000 0.441 147 V N 0.990 120.832 119.914 -0.120 0.000 2.261 147 V HA -0.228 3.890 4.120 -0.004 0.000 0.246 147 V C 2.321 178.288 176.094 -0.212 0.000 1.047 147 V CA 1.892 64.112 62.300 -0.134 0.000 1.015 147 V CB -0.418 31.323 31.823 -0.136 0.000 0.642 147 V HN 0.276 nan 8.190 nan 0.000 0.446 148 L N -0.171 120.827 121.223 -0.375 0.000 2.131 148 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 148 L C 2.572 178.947 176.870 -0.824 0.000 1.092 148 L CA 1.403 55.822 54.840 -0.702 0.000 0.759 148 L CB -0.698 40.653 42.059 -1.180 0.000 0.903 148 L HN 0.374 nan 8.230 nan 0.000 0.435 149 A N -0.175 122.320 122.820 -0.541 0.000 1.861 149 A HA 0.081 4.399 4.320 -0.004 0.000 0.212 149 A C 2.432 180.001 177.584 -0.024 0.000 1.199 149 A CA 1.129 53.094 52.037 -0.119 0.000 0.613 149 A CB -0.564 18.526 19.000 0.150 0.000 0.846 149 A HN 0.311 nan 8.150 nan 0.000 0.446 150 A N -0.267 122.546 122.820 -0.012 0.000 2.119 150 A HA 0.057 4.375 4.320 -0.004 0.000 0.216 150 A C 2.146 179.822 177.584 0.153 0.000 1.152 150 A CA 1.939 54.016 52.037 0.066 0.000 0.708 150 A CB -0.961 18.077 19.000 0.063 0.000 0.805 150 A HN 0.671 nan 8.150 nan 0.000 0.460 151 T N -4.716 109.897 114.554 0.098 0.000 3.100 151 T HA 0.381 4.729 4.350 -0.004 0.000 0.253 151 T C 1.415 176.223 174.700 0.179 0.000 1.118 151 T CA 1.114 63.345 62.100 0.219 0.000 1.058 151 T CB 0.103 69.016 68.868 0.074 0.000 0.953 151 T HN 1.553 nan 8.240 nan 0.000 0.515 152 G N 0.420 109.234 108.800 0.025 0.000 2.157 152 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.239 152 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.239 152 G C 0.847 175.742 174.900 -0.009 0.000 0.982 152 G CA 0.129 45.210 45.100 -0.031 0.000 0.650 152 G HN 0.486 nan 8.290 nan 0.000 0.527 153 V N 0.202 120.085 119.914 -0.053 0.000 2.407 153 V HA -0.096 4.022 4.120 -0.004 0.000 0.248 153 V C 2.385 178.542 176.094 0.104 0.000 1.055 153 V CA 2.392 64.672 62.300 -0.034 0.000 1.049 153 V CB -0.686 31.061 31.823 -0.127 0.000 0.662 153 V HN 0.520 nan 8.190 nan 0.000 0.455 154 F N -0.317 119.655 119.950 0.036 0.000 2.293 154 F HA -0.125 4.399 4.527 -0.005 0.000 0.300 154 F C 2.701 178.530 175.800 0.047 0.000 1.086 154 F CA 1.027 59.056 58.000 0.048 0.000 1.375 154 F CB -0.110 38.915 39.000 0.042 0.000 1.045 154 F HN 0.005 nan 8.300 nan 0.000 0.516 155 R N 0.384 121.008 120.500 0.206 0.000 2.115 155 R HA -0.110 4.228 4.340 -0.004 0.000 0.230 155 R C 1.961 178.312 176.300 0.086 0.000 1.111 155 R CA 0.956 57.121 56.100 0.109 0.000 0.976 155 R CB -0.192 30.126 30.300 0.030 0.000 0.870 155 R HN 0.120 nan 8.270 nan 0.000 0.445 156 V N -0.069 119.894 119.914 0.081 0.000 2.427 156 V HA -0.181 3.937 4.120 -0.004 0.000 0.248 156 V C 2.248 178.375 176.094 0.055 0.000 1.051 156 V CA 1.315 63.644 62.300 0.048 0.000 1.048 156 V CB -0.076 31.768 31.823 0.035 0.000 0.666 156 V HN 0.147 nan 8.190 nan 0.000 0.456 157 V N -0.018 119.968 119.914 0.119 0.000 2.358 157 V HA -0.309 3.809 4.120 -0.004 0.000 0.246 157 V C 2.477 178.673 176.094 0.169 0.000 1.047 157 V CA 2.321 64.696 62.300 0.124 0.000 1.035 157 V CB -0.666 31.310 31.823 0.255 0.000 0.658 157 V HN 0.625 nan 8.190 nan 0.000 0.452 158 Q N 0.145 120.069 119.800 0.208 0.000 2.061 158 Q HA -0.290 4.048 4.340 -0.004 0.000 0.204 158 Q C 2.205 178.329 176.000 0.205 0.000 0.984 158 Q CA 2.304 58.251 55.803 0.241 0.000 0.846 158 Q CB -0.114 28.740 28.738 0.192 0.000 0.902 158 Q HN 0.732 nan 8.270 nan 0.000 0.421 159 E N -0.138 120.129 120.200 0.112 0.000 2.106 159 E HA -0.152 4.195 4.350 -0.004 0.000 0.192 159 E C 1.907 178.527 176.600 0.033 0.000 0.984 159 E CA 0.894 57.336 56.400 0.070 0.000 0.806 159 E CB -0.096 29.619 29.700 0.026 0.000 0.750 159 E HN 0.493 nan 8.360 nan 0.000 0.458 160 A N 0.381 123.178 122.820 -0.039 0.000 1.933 160 A HA -0.147 4.170 4.320 -0.004 0.000 0.218 160 A C 1.860 179.336 177.584 -0.180 0.000 1.175 160 A CA 1.052 52.989 52.037 -0.165 0.000 0.628 160 A CB -0.672 18.149 19.000 -0.298 0.000 0.814 160 A HN 0.214 nan 8.150 nan 0.000 0.444 161 F N -0.075 119.895 119.950 0.033 0.000 2.259 161 F HA -0.110 4.414 4.527 -0.004 0.000 0.298 161 F C 2.091 177.944 175.800 0.088 0.000 1.088 161 F CA 0.987 59.016 58.000 0.047 0.000 1.358 161 F CB 0.013 39.097 39.000 0.140 0.000 1.040 161 F HN 0.175 nan 8.300 nan 0.000 0.505 162 D N 0.166 120.736 120.400 0.284 0.000 2.144 162 D HA -0.175 4.462 4.640 -0.004 0.000 0.200 162 D C 2.043 178.431 176.300 0.146 0.000 0.978 162 D CA 0.978 55.121 54.000 0.238 0.000 0.833 162 D CB -0.254 40.697 40.800 0.251 0.000 0.961 162 D HN 0.372 nan 8.370 nan 0.000 0.470 163 E N -0.057 120.191 120.200 0.080 0.000 2.072 163 E HA -0.160 4.188 4.350 -0.004 0.000 0.191 163 E C 2.070 178.680 176.600 0.016 0.000 0.985 163 E CA 0.345 56.763 56.400 0.031 0.000 0.801 163 E CB 0.019 29.711 29.700 -0.013 0.000 0.750 163 E HN 0.040 nan 8.360 nan 0.000 0.452 164 L N 1.130 122.344 121.223 -0.014 0.000 2.046 164 L HA -0.149 4.189 4.340 -0.004 0.000 0.208 164 L C 2.055 178.949 176.870 0.041 0.000 1.077 164 L CA 1.524 56.316 54.840 -0.080 0.000 0.747 164 L CB -0.430 41.462 42.059 -0.279 0.000 0.896 164 L HN 0.233 nan 8.230 nan 0.000 0.432 165 I N -0.652 120.022 120.570 0.174 0.000 2.226 165 I HA -0.245 3.923 4.170 -0.004 0.000 0.245 165 I C 2.356 178.570 176.117 0.161 0.000 1.100 165 I CA 0.957 62.419 61.300 0.270 0.000 1.374 165 I CB -0.305 37.880 38.000 0.307 0.000 1.057 165 I HN 0.305 nan 8.210 nan 0.000 0.413 166 E N 0.990 121.260 120.200 0.116 0.000 2.110 166 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 166 E C 2.093 178.731 176.600 0.063 0.000 0.988 166 E CA 1.203 57.651 56.400 0.080 0.000 0.804 166 E CB -0.167 29.571 29.700 0.063 0.000 0.745 166 E HN 0.514 nan 8.360 nan 0.000 0.458 167 K N 0.356 120.789 120.400 0.055 0.000 2.155 167 K HA 0.056 4.373 4.320 -0.004 0.000 0.203 167 K C 2.103 178.740 176.600 0.062 0.000 1.052 167 K CA 0.768 57.080 56.287 0.041 0.000 0.948 167 K CB -0.014 32.495 32.500 0.014 0.000 0.728 167 K HN 0.011 nan 8.250 nan 0.000 0.448 168 A N 2.000 124.882 122.820 0.104 0.000 2.024 168 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 168 A C 1.753 179.389 177.584 0.086 0.000 1.164 168 A CA 1.406 53.524 52.037 0.136 0.000 0.643 168 A CB -0.210 18.940 19.000 0.250 0.000 0.806 168 A HN 0.185 nan 8.150 nan 0.000 0.451 169 K N -0.218 120.225 120.400 0.072 0.000 2.296 169 K HA -0.035 4.283 4.320 -0.004 0.000 0.200 169 K C 0.324 176.942 176.600 0.030 0.000 1.048 169 K CA 0.828 57.141 56.287 0.044 0.000 0.966 169 K CB 0.094 32.619 32.500 0.041 0.000 0.754 169 K HN 0.412 nan 8.250 nan 0.000 0.466 170 E N 1.266 121.485 120.200 0.032 0.000 2.368 170 E HA -0.012 4.335 4.350 -0.004 0.000 0.188 170 E C -0.671 175.942 176.600 0.022 0.000 1.061 170 E CA -0.073 56.340 56.400 0.022 0.000 0.933 170 E CB -0.719 28.992 29.700 0.018 0.000 1.091 170 E HN 0.081 nan 8.360 nan 0.000 0.458 171 D N 2.286 122.703 120.400 0.029 0.000 3.306 171 D HA -0.233 4.405 4.640 -0.004 0.000 0.194 171 D C -0.988 175.328 176.300 0.026 0.000 1.231 171 D CA 1.029 55.047 54.000 0.031 0.000 0.840 171 D CB -0.603 40.209 40.800 0.020 0.000 0.851 171 D HN 0.260 nan 8.370 nan 0.000 0.406 172 E N 1.606 121.825 120.200 0.031 0.000 2.656 172 E HA 0.175 4.523 4.350 -0.004 0.000 0.395 172 E C -0.499 176.116 176.600 0.025 0.000 1.028 172 E CA -0.301 56.114 56.400 0.024 0.000 0.728 172 E CB 0.492 30.200 29.700 0.013 0.000 1.577 172 E HN 0.271 nan 8.360 nan 0.000 0.384 173 I N 2.971 123.564 120.570 0.037 0.000 2.294 173 I HA 0.104 4.272 4.170 -0.004 0.000 0.295 173 I C 0.682 176.809 176.117 0.016 0.000 1.098 173 I CA -0.188 61.128 61.300 0.026 0.000 1.277 173 I CB 0.476 38.503 38.000 0.046 0.000 1.434 173 I HN 0.346 nan 8.210 nan 0.000 0.498 174 S N 3.919 119.619 115.700 0.001 0.000 2.601 174 S HA 0.178 4.646 4.470 -0.004 0.000 0.271 174 S C 0.936 175.530 174.600 -0.011 0.000 1.305 174 S CA -0.613 57.586 58.200 -0.003 0.000 1.022 174 S CB 1.348 64.544 63.200 -0.007 0.000 0.940 174 S HN 0.640 nan 8.310 nan 0.000 0.525 175 E N 1.167 121.363 120.200 -0.007 0.000 2.273 175 E HA -0.180 4.168 4.350 -0.004 0.000 0.198 175 E C 1.095 177.677 176.600 -0.030 0.000 1.002 175 E CA 0.926 57.319 56.400 -0.013 0.000 0.828 175 E CB -0.227 29.472 29.700 -0.001 0.000 0.747 175 E HN 0.563 nan 8.360 nan 0.000 0.491 176 N N 0.863 119.547 118.700 -0.027 0.000 2.459 176 N HA -0.091 4.647 4.740 -0.004 0.000 0.181 176 N C 0.780 176.259 175.510 -0.051 0.000 1.046 176 N CA 0.719 53.747 53.050 -0.036 0.000 0.904 176 N CB 0.111 38.583 38.487 -0.025 0.000 0.964 176 N HN 0.195 nan 8.380 nan 0.000 0.444 177 D N 0.115 120.484 120.400 -0.052 0.000 2.323 177 D HA 0.042 4.680 4.640 -0.004 0.000 0.209 177 D C 0.476 176.710 176.300 -0.109 0.000 0.973 177 D CA 0.111 54.071 54.000 -0.067 0.000 0.874 177 D CB 0.562 41.333 40.800 -0.050 0.000 0.930 177 D HN 0.229 nan 8.370 nan 0.000 0.521 178 L N 3.373 124.527 121.223 -0.114 0.000 2.410 178 L HA 0.174 4.511 4.340 -0.004 0.000 0.273 178 L C -1.892 174.852 176.870 -0.210 0.000 1.152 178 L CA -1.593 53.152 54.840 -0.158 0.000 0.855 178 L CB 0.160 42.150 42.059 -0.114 0.000 1.129 178 L HN -0.204 nan 8.230 nan 0.000 0.463 179 P HA 0.033 nan 4.420 nan 0.000 0.267 179 P C -1.062 175.973 177.300 -0.441 0.000 1.200 179 P CA -0.061 62.852 63.100 -0.312 0.000 0.772 179 P CB 0.510 31.995 31.700 -0.359 0.000 0.855 180 K N 2.657 122.768 120.400 -0.483 0.000 2.827 180 K HA 0.393 4.711 4.320 -0.004 0.000 0.186 180 K C -0.538 175.779 176.600 -0.473 0.000 1.093 180 K CA -0.261 55.492 56.287 -0.890 0.000 0.993 180 K CB 0.563 32.670 32.500 -0.654 0.000 1.199 180 K HN 0.381 nan 8.250 nan 0.000 0.598 181 L N 1.499 122.540 121.223 -0.303 0.000 2.325 181 L HA 0.571 4.908 4.340 -0.004 0.000 0.278 181 L C -0.342 176.607 176.870 0.131 0.000 1.023 181 L CA -1.353 53.458 54.840 -0.048 0.000 0.811 181 L CB 1.912 43.929 42.059 -0.069 0.000 1.249 181 L HN 0.030 nan 8.230 nan 0.000 0.431 182 V N 4.261 124.242 119.914 0.113 0.000 2.444 182 V HA 0.455 4.572 4.120 -0.004 0.000 0.294 182 V C -0.128 176.003 176.094 0.062 0.000 1.022 182 V CA -0.330 62.035 62.300 0.108 0.000 0.850 182 V CB 1.873 33.758 31.823 0.102 0.000 0.992 182 V HN 0.494 nan 8.190 nan 0.000 0.426 183 I N 5.743 126.348 120.570 0.058 0.000 2.378 183 I HA 0.624 4.792 4.170 -0.004 0.000 0.291 183 I C -0.540 175.598 176.117 0.036 0.000 0.992 183 I CA -0.126 61.199 61.300 0.041 0.000 1.154 183 I CB 1.826 39.852 38.000 0.043 0.000 1.315 183 I HN 0.834 nan 8.210 nan 0.000 0.448 184 D N 4.620 125.036 120.400 0.027 0.000 2.825 184 D HA 0.240 4.878 4.640 -0.004 0.000 0.327 184 D C 0.770 177.081 176.300 0.017 0.000 1.277 184 D CA -0.829 53.183 54.000 0.021 0.000 0.950 184 D CB 0.669 41.482 40.800 0.022 0.000 1.438 184 D HN 0.235 nan 8.370 nan 0.000 0.526 185 R N -0.357 120.150 120.500 0.012 0.000 2.159 185 R HA -0.218 4.120 4.340 -0.004 0.000 0.249 185 R C 0.894 177.203 176.300 0.015 0.000 1.136 185 R CA 2.077 58.183 56.100 0.010 0.000 0.951 185 R CB -0.680 29.622 30.300 0.003 0.000 0.876 185 R HN 0.457 nan 8.270 nan 0.000 0.440 186 N N -0.153 118.555 118.700 0.013 0.000 2.573 186 N HA -0.073 4.665 4.740 -0.004 0.000 0.187 186 N C 1.297 176.818 175.510 0.018 0.000 1.107 186 N CA 1.149 54.207 53.050 0.013 0.000 0.918 186 N CB -0.291 38.202 38.487 0.010 0.000 0.966 186 N HN 0.299 nan 8.380 nan 0.000 0.448 187 T N 1.122 115.689 114.554 0.022 0.000 2.803 187 T HA -0.034 4.313 4.350 -0.004 0.000 0.269 187 T C 1.932 176.651 174.700 0.031 0.000 1.052 187 T CA 0.588 62.702 62.100 0.023 0.000 1.136 187 T CB -0.084 68.798 68.868 0.024 0.000 0.864 187 T HN 0.237 nan 8.240 nan 0.000 0.467 188 L N 0.444 121.695 121.223 0.046 0.000 2.265 188 L HA 0.007 4.344 4.340 -0.004 0.000 0.215 188 L C 2.199 179.105 176.870 0.060 0.000 1.117 188 L CA 0.817 55.703 54.840 0.076 0.000 0.782 188 L CB -0.534 41.596 42.059 0.118 0.000 0.914 188 L HN 0.311 nan 8.230 nan 0.000 0.441 189 L N 0.027 121.271 121.223 0.035 0.000 2.275 189 L HA -0.163 4.174 4.340 -0.004 0.000 0.215 189 L C 2.183 179.064 176.870 0.018 0.000 1.119 189 L CA 1.001 55.855 54.840 0.023 0.000 0.790 189 L CB -0.350 41.715 42.059 0.011 0.000 0.919 189 L HN 0.444 nan 8.230 nan 0.000 0.443 190 E N -0.280 119.930 120.200 0.017 0.000 2.476 190 E HA 0.108 4.456 4.350 -0.004 0.000 0.196 190 E C 0.208 176.812 176.600 0.007 0.000 1.029 190 E CA -0.302 56.103 56.400 0.009 0.000 0.896 190 E CB 0.499 30.202 29.700 0.005 0.000 1.012 190 E HN 0.332 nan 8.360 nan 0.000 0.475 191 R N 0.695 121.204 120.500 0.014 0.000 2.873 191 R HA 0.351 4.688 4.340 -0.004 0.000 0.264 191 R C 0.046 176.349 176.300 0.006 0.000 1.026 191 R CA -0.713 55.389 56.100 0.003 0.000 1.002 191 R CB 0.799 31.098 30.300 -0.001 0.000 1.174 191 R HN 0.052 nan 8.270 nan 0.000 0.488 192 E N 1.324 121.513 120.200 -0.017 0.000 2.723 192 E HA 0.024 4.372 4.350 -0.004 0.000 0.219 192 E C 0.516 177.075 176.600 -0.068 0.000 1.060 192 E CA -0.113 56.277 56.400 -0.017 0.000 1.291 192 E CB 0.871 30.561 29.700 -0.017 0.000 1.265 192 E HN 0.564 nan 8.360 nan 0.000 0.438 193 E N 0.233 120.356 120.200 -0.127 0.000 2.058 193 E HA -0.111 4.237 4.350 -0.004 0.000 0.194 193 E C -0.294 176.014 176.600 -0.487 0.000 0.997 193 E CA 1.164 57.334 56.400 -0.383 0.000 0.801 193 E CB 0.150 29.483 29.700 -0.612 0.000 0.746 193 E HN 0.044 nan 8.360 nan 0.000 0.450 194 F N 0.138 120.087 119.950 -0.000 0.000 2.469 194 F HA 0.319 4.843 4.527 -0.005 0.000 0.332 194 F C 1.268 177.069 175.800 0.002 0.000 1.103 194 F CA -0.618 57.384 58.000 0.003 0.000 0.979 194 F CB 1.655 40.654 39.000 -0.001 0.000 1.137 194 F HN -0.031 nan 8.300 nan 0.000 0.463 195 E N 1.661 121.967 120.200 0.178 0.000 2.250 195 E HA -0.088 4.260 4.350 -0.004 0.000 0.192 195 E C -0.010 176.658 176.600 0.113 0.000 0.986 195 E CA 0.232 56.698 56.400 0.110 0.000 0.849 195 E CB 0.201 29.949 29.700 0.079 0.000 0.797 195 E HN 0.670 nan 8.360 nan 0.000 0.482 196 N N 0.677 119.468 118.700 0.151 0.000 2.419 196 N HA 0.105 4.842 4.740 -0.004 0.000 0.277 196 N C -1.799 173.738 175.510 0.046 0.000 1.006 196 N CA -1.731 51.383 53.050 0.107 0.000 0.923 196 N CB 1.625 40.187 38.487 0.125 0.000 1.140 196 N HN -0.185 nan 8.380 nan 0.000 0.488 197 P HA -0.145 nan 4.420 nan 0.000 0.218 197 P C 0.459 177.566 177.300 -0.322 0.000 1.149 197 P CA 1.334 64.309 63.100 -0.208 0.000 0.817 197 P CB 0.011 31.503 31.700 -0.345 0.000 0.785 198 Y N 0.721 120.985 120.300 -0.061 0.000 2.293 198 Y HA -0.006 4.542 4.550 -0.004 0.000 0.291 198 Y C 2.852 178.649 175.900 -0.171 0.000 1.137 198 Y CA 1.104 59.149 58.100 -0.092 0.000 1.202 198 Y CB -1.507 36.916 38.460 -0.062 0.000 0.990 198 Y HN -0.045 nan 8.280 nan 0.000 0.537 199 A N 0.023 122.792 122.820 -0.086 0.000 1.902 199 A HA -0.236 4.081 4.320 -0.004 0.000 0.217 199 A C 2.339 179.442 177.584 -0.802 0.000 1.181 199 A CA 1.774 53.610 52.037 -0.336 0.000 0.623 199 A CB -0.792 18.087 19.000 -0.201 0.000 0.818 199 A HN 0.523 nan 8.150 nan 0.000 0.443 200 M N 0.451 119.653 119.600 -0.664 0.000 2.117 200 M HA -0.155 4.323 4.480 -0.004 0.000 0.262 200 M C 2.050 178.142 176.300 -0.346 0.000 1.065 200 M CA 2.464 57.407 55.300 -0.594 0.000 1.114 200 M CB -0.248 32.280 32.600 -0.120 0.000 1.361 200 M HN 0.401 nan 8.290 nan 0.000 0.408 201 V N -2.358 117.415 119.914 -0.235 0.000 2.591 201 V HA -0.140 3.977 4.120 -0.004 0.000 0.249 201 V C 1.929 177.950 176.094 -0.121 0.000 1.053 201 V CA 1.542 63.758 62.300 -0.141 0.000 1.068 201 V CB -1.106 30.651 31.823 -0.109 0.000 0.689 201 V HN 0.421 nan 8.190 nan 0.000 0.462 202 K N 1.378 121.691 120.400 -0.145 0.000 2.063 202 K HA -0.035 4.283 4.320 -0.004 0.000 0.208 202 K C 2.435 178.942 176.600 -0.154 0.000 1.048 202 K CA 1.800 58.011 56.287 -0.127 0.000 0.928 202 K CB -0.585 31.846 32.500 -0.117 0.000 0.713 202 K HN 0.583 nan 8.250 nan 0.000 0.442 203 A N 1.046 123.710 122.820 -0.261 0.000 1.898 203 A HA -0.159 4.159 4.320 -0.004 0.000 0.216 203 A C 2.134 179.671 177.584 -0.078 0.000 1.181 203 A CA 1.444 53.377 52.037 -0.173 0.000 0.620 203 A CB -0.454 18.406 19.000 -0.234 0.000 0.819 203 A HN 0.180 nan 8.150 nan 0.000 0.442 204 M N -0.425 119.124 119.600 -0.085 0.000 2.082 204 M HA -0.219 4.259 4.480 -0.004 0.000 0.258 204 M C 2.514 178.791 176.300 -0.038 0.000 1.069 204 M CA 1.698 56.973 55.300 -0.042 0.000 1.102 204 M CB -0.423 32.151 32.600 -0.045 0.000 1.336 204 M HN 0.488 nan 8.290 nan 0.000 0.404 205 A N 0.046 122.836 122.820 -0.049 0.000 1.972 205 A HA -0.035 4.283 4.320 -0.004 0.000 0.219 205 A C 2.319 179.884 177.584 -0.032 0.000 1.169 205 A CA 1.828 53.844 52.037 -0.035 0.000 0.635 205 A CB -0.851 18.128 19.000 -0.034 0.000 0.810 205 A HN 0.524 nan 8.150 nan 0.000 0.446 206 A N -0.175 122.620 122.820 -0.042 0.000 1.898 206 A HA 0.027 4.345 4.320 -0.004 0.000 0.216 206 A C 2.131 179.693 177.584 -0.037 0.000 1.181 206 A CA 1.346 53.358 52.037 -0.041 0.000 0.620 206 A CB -0.535 18.437 19.000 -0.047 0.000 0.819 206 A HN 0.466 nan 8.150 nan 0.000 0.442 207 L N -0.889 120.315 121.223 -0.031 0.000 2.056 207 L HA -0.179 4.158 4.340 -0.004 0.000 0.207 207 L C 2.630 179.491 176.870 -0.014 0.000 1.078 207 L CA 1.628 56.453 54.840 -0.024 0.000 0.749 207 L CB -0.571 41.480 42.059 -0.014 0.000 0.901 207 L HN 0.406 nan 8.230 nan 0.000 0.433 208 E N 1.159 121.352 120.200 -0.012 0.000 2.070 208 E HA -0.233 4.115 4.350 -0.004 0.000 0.197 208 E C 2.043 178.641 176.600 -0.003 0.000 1.004 208 E CA 1.696 58.093 56.400 -0.005 0.000 0.805 208 E CB -0.251 29.445 29.700 -0.007 0.000 0.744 208 E HN 0.410 nan 8.360 nan 0.000 0.451 209 I N 0.115 120.679 120.570 -0.009 0.000 2.252 209 I HA -0.259 3.908 4.170 -0.004 0.000 0.245 209 I C 2.374 178.490 176.117 -0.003 0.000 1.102 209 I CA 1.011 62.308 61.300 -0.005 0.000 1.385 209 I CB -0.421 37.573 38.000 -0.011 0.000 1.064 209 I HN 0.187 nan 8.210 nan 0.000 0.414 210 A N 0.481 123.291 122.820 -0.016 0.000 1.883 210 A HA -0.304 4.014 4.320 -0.004 0.000 0.217 210 A C 2.328 179.919 177.584 0.012 0.000 1.186 210 A CA 2.237 54.264 52.037 -0.017 0.000 0.624 210 A CB -0.733 18.242 19.000 -0.042 0.000 0.822 210 A HN 0.557 nan 8.150 nan 0.000 0.444 211 E N -0.258 119.949 120.200 0.012 0.000 2.106 211 E HA -0.209 4.139 4.350 -0.004 0.000 0.192 211 E C 1.474 178.094 176.600 0.033 0.000 0.984 211 E CA 1.191 57.606 56.400 0.025 0.000 0.806 211 E CB -0.188 29.524 29.700 0.020 0.000 0.750 211 E HN 0.542 nan 8.360 nan 0.000 0.458 212 N N 0.424 119.139 118.700 0.026 0.000 2.289 212 N HA -0.120 4.618 4.740 -0.004 0.000 0.184 212 N C 1.770 177.305 175.510 0.042 0.000 1.016 212 N CA 0.844 53.911 53.050 0.029 0.000 0.872 212 N CB -0.142 38.357 38.487 0.021 0.000 0.973 212 N HN 0.081 nan 8.380 nan 0.000 0.433 213 V N 1.340 121.285 119.914 0.050 0.000 2.490 213 V HA -0.199 3.918 4.120 -0.004 0.000 0.250 213 V C 2.348 178.491 176.094 0.083 0.000 1.061 213 V CA 1.669 64.014 62.300 0.075 0.000 1.064 213 V CB -0.866 31.017 31.823 0.100 0.000 0.670 213 V HN 0.295 nan 8.190 nan 0.000 0.461 214 A N -0.142 122.725 122.820 0.079 0.000 1.902 214 A HA -0.243 4.074 4.320 -0.004 0.000 0.217 214 A C 2.001 179.629 177.584 0.074 0.000 1.181 214 A CA 1.963 54.049 52.037 0.082 0.000 0.623 214 A CB -0.563 18.485 19.000 0.079 0.000 0.818 214 A HN 0.530 nan 8.150 nan 0.000 0.443 215 D N -0.310 120.127 120.400 0.061 0.000 2.178 215 D HA -0.081 4.557 4.640 -0.004 0.000 0.202 215 D C 2.028 178.360 176.300 0.054 0.000 0.974 215 D CA 1.279 55.313 54.000 0.057 0.000 0.841 215 D CB -0.262 40.564 40.800 0.043 0.000 0.953 215 D HN 0.253 nan 8.370 nan 0.000 0.478 216 V N 0.589 120.532 119.914 0.049 0.000 2.379 216 V HA -0.169 3.949 4.120 -0.004 0.000 0.245 216 V C 2.489 178.601 176.094 0.030 0.000 1.044 216 V CA 1.391 63.713 62.300 0.038 0.000 1.036 216 V CB -0.444 31.402 31.823 0.038 0.000 0.664 216 V HN 0.121 nan 8.190 nan 0.000 0.453 217 S N -0.098 115.625 115.700 0.038 0.000 2.368 217 S HA -0.151 4.317 4.470 -0.004 0.000 0.225 217 S C 2.026 176.617 174.600 -0.016 0.000 1.030 217 S CA 1.403 59.608 58.200 0.007 0.000 0.999 217 S CB -0.155 63.056 63.200 0.019 0.000 0.844 217 S HN 0.368 nan 8.310 nan 0.000 0.459 218 V N 1.803 121.757 119.914 0.067 0.000 2.427 218 V HA -0.169 3.949 4.120 -0.004 0.000 0.248 218 V C 2.497 178.666 176.094 0.124 0.000 1.051 218 V CA 1.919 64.326 62.300 0.178 0.000 1.048 218 V CB -0.539 31.415 31.823 0.219 0.000 0.666 218 V HN 0.568 nan 8.190 nan 0.000 0.456 219 E N 0.380 120.621 120.200 0.070 0.000 2.072 219 E HA -0.165 4.183 4.350 -0.004 0.000 0.191 219 E C 2.212 178.823 176.600 0.019 0.000 0.985 219 E CA 1.428 57.861 56.400 0.055 0.000 0.801 219 E CB -0.375 29.351 29.700 0.043 0.000 0.750 219 E HN 0.561 nan 8.360 nan 0.000 0.452 220 G N -0.174 108.614 108.800 -0.019 0.000 2.464 220 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.217 220 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.217 220 G C 1.523 176.311 174.900 -0.187 0.000 1.138 220 G CA 0.703 45.777 45.100 -0.042 0.000 0.793 220 G HN 0.372 nan 8.290 nan 0.000 0.539 221 C N -0.899 118.224 119.300 -0.295 0.000 2.527 221 C HA 0.397 4.855 4.460 -0.004 0.000 0.280 221 C C 1.874 176.496 174.990 -0.612 0.000 1.353 221 C CA 0.127 58.792 59.018 -0.589 0.000 1.749 221 C CB -0.603 26.601 27.740 -0.893 0.000 2.088 221 C HN 0.365 nan 8.230 nan 0.000 0.508 222 F N -1.037 118.871 119.950 -0.071 0.000 2.778 222 F HA 0.235 4.760 4.527 -0.004 0.000 0.314 222 F C 1.740 177.523 175.800 -0.029 0.000 1.073 222 F CA 0.410 58.381 58.000 -0.049 0.000 1.218 222 F CB -0.255 38.728 39.000 -0.029 0.000 1.037 222 F HN -0.076 nan 8.300 nan 0.000 0.594 223 V N -1.442 118.550 119.914 0.130 0.000 2.721 223 V HA 0.071 4.189 4.120 -0.004 0.000 0.236 223 V C 0.406 176.542 176.094 0.070 0.000 1.116 223 V CA 0.187 62.544 62.300 0.094 0.000 1.148 223 V CB -0.208 31.664 31.823 0.082 0.000 0.886 223 V HN -0.049 nan 8.190 nan 0.000 0.490 224 E N 1.204 121.445 120.200 0.068 0.000 2.366 224 E HA 0.021 4.369 4.350 -0.004 0.000 0.266 224 E C 0.683 177.375 176.600 0.154 0.000 1.015 224 E CA 0.298 56.759 56.400 0.102 0.000 0.906 224 E CB 0.714 30.486 29.700 0.120 0.000 0.979 224 E HN 0.241 nan 8.360 nan 0.000 0.443 225 Q N 2.504 122.399 119.800 0.159 0.000 2.319 225 Q HA 0.081 4.418 4.340 -0.004 0.000 0.209 225 Q C -0.510 175.652 176.000 0.269 0.000 0.884 225 Q CA 0.137 56.058 55.803 0.196 0.000 0.938 225 Q CB 0.493 29.295 28.738 0.106 0.000 1.098 225 Q HN 0.504 nan 8.270 nan 0.000 0.517 226 D N 1.386 121.888 120.400 0.171 0.000 2.359 226 D HA 0.056 4.694 4.640 -0.004 0.000 0.230 226 D C 0.969 177.079 176.300 -0.316 0.000 1.118 226 D CA -0.116 53.877 54.000 -0.011 0.000 0.844 226 D CB 1.083 41.869 40.800 -0.023 0.000 1.059 226 D HN 0.041 nan 8.370 nan 0.000 0.493 227 K N 2.798 122.802 120.400 -0.661 0.000 2.209 227 K HA -0.116 4.201 4.320 -0.004 0.000 0.204 227 K C 1.142 177.311 176.600 -0.718 0.000 1.048 227 K CA 0.971 56.392 56.287 -1.444 0.000 0.940 227 K CB 0.127 32.132 32.500 -0.825 0.000 0.729 227 K HN 0.363 nan 8.250 nan 0.000 0.451 228 E N 0.621 120.599 120.200 -0.369 0.000 2.265 228 E HA -0.115 4.232 4.350 -0.004 0.000 0.196 228 E C 1.932 178.425 176.600 -0.177 0.000 0.996 228 E CA 0.908 57.179 56.400 -0.214 0.000 0.832 228 E CB 0.142 29.762 29.700 -0.132 0.000 0.756 228 E HN 0.412 nan 8.360 nan 0.000 0.491 229 R N -0.594 119.794 120.500 -0.187 0.000 2.121 229 R HA -0.000 4.337 4.340 -0.004 0.000 0.206 229 R C 2.381 178.645 176.300 -0.061 0.000 1.094 229 R CA 0.693 56.737 56.100 -0.093 0.000 1.055 229 R CB -0.200 30.078 30.300 -0.036 0.000 0.964 229 R HN 0.300 nan 8.270 nan 0.000 0.473 230 Y N -0.590 119.680 120.300 -0.051 0.000 2.439 230 Y HA -0.006 4.542 4.550 -0.004 0.000 0.292 230 Y C 1.737 177.574 175.900 -0.104 0.000 1.130 230 Y CA 0.217 58.275 58.100 -0.070 0.000 1.254 230 Y CB -0.353 38.071 38.460 -0.062 0.000 1.000 230 Y HN -0.283 nan 8.280 nan 0.000 0.554 231 V N 1.971 121.865 119.914 -0.033 0.000 2.283 231 V HA -0.127 3.991 4.120 -0.004 0.000 0.243 231 V C -0.264 175.740 176.094 -0.150 0.000 1.039 231 V CA 1.658 63.942 62.300 -0.026 0.000 1.016 231 V CB -1.730 30.056 31.823 -0.061 0.000 0.650 231 V HN 0.290 nan 8.190 nan 0.000 0.449 232 P HA -0.116 nan 4.420 nan 0.000 0.217 232 P C 1.842 179.059 177.300 -0.138 0.000 1.150 232 P CA 1.517 64.536 63.100 -0.135 0.000 0.832 232 P CB -0.028 31.620 31.700 -0.087 0.000 0.787 233 I N -0.078 120.440 120.570 -0.086 0.000 2.127 233 I HA -0.229 3.938 4.170 -0.004 0.000 0.241 233 I C 2.475 178.525 176.117 -0.110 0.000 1.075 233 I CA 1.690 62.952 61.300 -0.064 0.000 1.334 233 I CB -0.982 37.012 38.000 -0.010 0.000 1.040 233 I HN -0.126 nan 8.210 nan 0.000 0.405 234 V N -0.559 119.256 119.914 -0.165 0.000 2.407 234 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 234 V C 2.558 178.364 176.094 -0.480 0.000 1.055 234 V CA 1.646 63.800 62.300 -0.242 0.000 1.049 234 V CB -1.476 30.210 31.823 -0.228 0.000 0.662 234 V HN 0.358 nan 8.190 nan 0.000 0.455 235 A N 1.714 124.054 122.820 -0.800 0.000 1.933 235 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 235 A C 2.623 180.080 177.584 -0.212 0.000 1.175 235 A CA 2.598 54.111 52.037 -0.874 0.000 0.628 235 A CB -1.081 17.492 19.000 -0.712 0.000 0.814 235 A HN 0.986 nan 8.150 nan 0.000 0.444 236 S N 0.187 115.807 115.700 -0.134 0.000 2.399 236 S HA 0.026 4.494 4.470 -0.004 0.000 0.231 236 S C 2.051 176.678 174.600 0.045 0.000 1.022 236 S CA 1.335 59.521 58.200 -0.023 0.000 0.983 236 S CB -0.625 62.558 63.200 -0.027 0.000 0.803 236 S HN 0.891 nan 8.310 nan 0.000 0.480 237 A N 1.776 124.636 122.820 0.068 0.000 1.902 237 A HA -0.074 4.244 4.320 -0.004 0.000 0.217 237 A C 2.018 179.746 177.584 0.240 0.000 1.181 237 A CA 1.758 53.883 52.037 0.145 0.000 0.623 237 A CB -1.213 17.880 19.000 0.155 0.000 0.818 237 A HN 0.653 nan 8.150 nan 0.000 0.443 238 H N 0.212 119.375 119.070 0.154 0.000 2.387 238 H HA -0.053 4.501 4.556 -0.004 0.000 0.299 238 H C 2.082 177.511 175.328 0.169 0.000 1.090 238 H CA 1.532 57.747 56.048 0.279 0.000 1.332 238 H CB 0.007 30.014 29.762 0.407 0.000 1.386 238 H HN 0.482 nan 8.280 nan 0.000 0.516 239 E N 0.219 120.552 120.200 0.222 0.000 2.118 239 E HA -0.175 4.172 4.350 -0.004 0.000 0.195 239 E C 2.212 178.858 176.600 0.077 0.000 0.992 239 E CA 0.988 57.462 56.400 0.123 0.000 0.804 239 E CB -0.265 29.484 29.700 0.083 0.000 0.741 239 E HN 0.561 nan 8.360 nan 0.000 0.458 240 M N -0.154 119.489 119.600 0.072 0.000 2.086 240 M HA -0.172 4.306 4.480 -0.004 0.000 0.261 240 M C 2.453 178.758 176.300 0.009 0.000 1.067 240 M CA 1.378 56.701 55.300 0.038 0.000 1.116 240 M CB -0.317 32.307 32.600 0.041 0.000 1.348 240 M HN 0.060 nan 8.290 nan 0.000 0.407 241 M N 0.316 119.914 119.600 -0.003 0.000 2.108 241 M HA -0.172 4.306 4.480 -0.004 0.000 0.261 241 M C 2.127 178.374 176.300 -0.089 0.000 1.066 241 M CA 1.804 57.043 55.300 -0.102 0.000 1.107 241 M CB -0.458 31.972 32.600 -0.283 0.000 1.356 241 M HN 0.097 nan 8.290 nan 0.000 0.406 242 R N -0.336 120.146 120.500 -0.030 0.000 2.103 242 R HA -0.195 4.142 4.340 -0.004 0.000 0.242 242 R C 1.750 178.041 176.300 -0.014 0.000 1.142 242 R CA 1.569 57.662 56.100 -0.011 0.000 0.960 242 R CB -0.073 30.249 30.300 0.038 0.000 0.858 242 R HN 0.148 nan 8.270 nan 0.000 0.439 243 K N 0.150 120.546 120.400 -0.006 0.000 2.155 243 K HA 0.060 4.378 4.320 -0.004 0.000 0.203 243 K C 1.854 178.440 176.600 -0.023 0.000 1.052 243 K CA 1.224 57.505 56.287 -0.009 0.000 0.948 243 K CB -0.435 32.065 32.500 -0.001 0.000 0.728 243 K HN 0.295 nan 8.250 nan 0.000 0.448 244 A N 1.203 124.002 122.820 -0.034 0.000 1.940 244 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 244 A C 2.346 179.899 177.584 -0.051 0.000 1.176 244 A CA 2.180 54.189 52.037 -0.046 0.000 0.631 244 A CB -0.635 18.329 19.000 -0.060 0.000 0.814 244 A HN 0.272 nan 8.150 nan 0.000 0.446 245 A N -0.547 122.238 122.820 -0.057 0.000 1.930 245 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 245 A C 2.034 179.599 177.584 -0.031 0.000 1.175 245 A CA 1.695 53.701 52.037 -0.053 0.000 0.627 245 A CB -0.482 18.483 19.000 -0.058 0.000 0.815 245 A HN 0.681 nan 8.150 nan 0.000 0.443 246 E N -0.124 120.061 120.200 -0.025 0.000 2.077 246 E HA -0.165 4.182 4.350 -0.004 0.000 0.193 246 E C 1.930 178.519 176.600 -0.019 0.000 0.989 246 E CA 1.032 57.422 56.400 -0.016 0.000 0.800 246 E CB -0.201 29.492 29.700 -0.011 0.000 0.746 246 E HN 0.613 nan 8.360 nan 0.000 0.452 247 L N 0.525 121.732 121.223 -0.026 0.000 2.012 247 L HA -0.213 4.124 4.340 -0.004 0.000 0.210 247 L C 2.690 179.539 176.870 -0.036 0.000 1.073 247 L CA 1.318 56.139 54.840 -0.033 0.000 0.748 247 L CB -0.466 41.569 42.059 -0.039 0.000 0.891 247 L HN 0.228 nan 8.230 nan 0.000 0.431 248 A N -0.179 122.623 122.820 -0.031 0.000 1.883 248 A HA -0.338 3.980 4.320 -0.004 0.000 0.217 248 A C 1.960 179.549 177.584 0.008 0.000 1.186 248 A CA 2.317 54.345 52.037 -0.015 0.000 0.624 248 A CB -0.858 18.131 19.000 -0.018 0.000 0.822 248 A HN 0.510 nan 8.150 nan 0.000 0.444 249 D N -0.791 119.611 120.400 0.003 0.000 2.123 249 D HA -0.177 4.461 4.640 -0.004 0.000 0.196 249 D C 1.919 178.226 176.300 0.012 0.000 0.992 249 D CA 1.662 55.670 54.000 0.014 0.000 0.833 249 D CB -0.116 40.688 40.800 0.006 0.000 0.954 249 D HN 0.634 nan 8.370 nan 0.000 0.455 250 E N -0.260 119.937 120.200 -0.004 0.000 2.110 250 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 250 E C 2.132 178.726 176.600 -0.010 0.000 0.988 250 E CA 0.795 57.189 56.400 -0.010 0.000 0.804 250 E CB -0.139 29.548 29.700 -0.021 0.000 0.745 250 E HN 0.391 nan 8.360 nan 0.000 0.458 251 A N 1.544 124.347 122.820 -0.029 0.000 1.858 251 A HA -0.232 4.086 4.320 -0.004 0.000 0.216 251 A C 2.109 179.727 177.584 0.057 0.000 1.190 251 A CA 1.732 53.733 52.037 -0.060 0.000 0.617 251 A CB -0.509 18.378 19.000 -0.189 0.000 0.827 251 A HN 0.084 nan 8.150 nan 0.000 0.443 252 R N -0.365 120.199 120.500 0.107 0.000 2.091 252 R HA -0.160 4.177 4.340 -0.004 0.000 0.238 252 R C 2.015 178.368 176.300 0.088 0.000 1.136 252 R CA 1.751 57.933 56.100 0.137 0.000 0.959 252 R CB -0.220 30.145 30.300 0.108 0.000 0.856 252 R HN 0.524 nan 8.270 nan 0.000 0.437 253 E N 0.550 120.781 120.200 0.051 0.000 2.110 253 E HA -0.210 4.137 4.350 -0.004 0.000 0.193 253 E C 2.074 178.695 176.600 0.034 0.000 0.988 253 E CA 1.044 57.462 56.400 0.031 0.000 0.804 253 E CB -0.163 29.545 29.700 0.013 0.000 0.745 253 E HN 0.451 nan 8.360 nan 0.000 0.458 254 L N 1.078 122.325 121.223 0.040 0.000 2.083 254 L HA -0.182 4.155 4.340 -0.004 0.000 0.209 254 L C 2.423 179.336 176.870 0.070 0.000 1.083 254 L CA 1.040 55.907 54.840 0.045 0.000 0.752 254 L CB -0.256 41.829 42.059 0.044 0.000 0.899 254 L HN 0.046 nan 8.230 nan 0.000 0.433 255 E N 0.320 120.584 120.200 0.106 0.000 2.106 255 E HA -0.194 4.153 4.350 -0.004 0.000 0.192 255 E C 2.121 178.769 176.600 0.079 0.000 0.984 255 E CA 0.999 57.472 56.400 0.123 0.000 0.806 255 E CB -0.057 29.752 29.700 0.181 0.000 0.750 255 E HN 0.476 nan 8.360 nan 0.000 0.458 256 K N 0.921 121.358 120.400 0.061 0.000 2.103 256 K HA -0.100 4.217 4.320 -0.004 0.000 0.207 256 K C 2.265 178.871 176.600 0.010 0.000 1.048 256 K CA 1.481 57.784 56.287 0.027 0.000 0.930 256 K CB -0.208 32.296 32.500 0.006 0.000 0.716 256 K HN 0.062 nan 8.250 nan 0.000 0.444 257 S N 0.847 116.557 115.700 0.017 0.000 2.507 257 S HA -0.047 4.420 4.470 -0.004 0.000 0.235 257 S C 1.159 175.769 174.600 0.016 0.000 0.988 257 S CA 0.786 58.991 58.200 0.007 0.000 0.944 257 S CB -0.054 63.151 63.200 0.007 0.000 0.762 257 S HN 0.198 nan 8.310 nan 0.000 0.526 258 N N 1.329 120.048 118.700 0.033 0.000 2.204 258 N HA 0.102 4.840 4.740 -0.004 0.000 0.219 258 N C -0.488 175.046 175.510 0.040 0.000 1.151 258 N CA 0.418 53.490 53.050 0.037 0.000 0.867 258 N CB 0.221 38.738 38.487 0.051 0.000 1.043 258 N HN 0.369 nan 8.380 nan 0.000 0.516 259 D N 0.848 121.270 120.400 0.037 0.000 2.686 259 D HA -0.213 4.425 4.640 -0.004 0.000 0.235 259 D C -0.057 176.284 176.300 0.069 0.000 1.160 259 D CA 0.671 54.703 54.000 0.053 0.000 0.645 259 D CB -1.017 39.813 40.800 0.051 0.000 1.039 259 D HN 0.400 nan 8.370 nan 0.000 0.423 260 A N -0.188 122.673 122.820 0.069 0.000 2.605 260 A HA 0.422 4.739 4.320 -0.004 0.000 0.292 260 A C 0.369 177.990 177.584 0.062 0.000 1.055 260 A CA -0.144 51.932 52.037 0.064 0.000 0.969 260 A CB 0.792 19.832 19.000 0.066 0.000 1.236 260 A HN 0.165 nan 8.150 nan 0.000 0.534 261 V N 1.568 121.526 119.914 0.073 0.000 2.450 261 V HA 0.058 4.176 4.120 -0.004 0.000 0.281 261 V C 0.462 176.571 176.094 0.024 0.000 1.019 261 V CA -0.177 62.159 62.300 0.060 0.000 1.062 261 V CB 0.420 32.296 31.823 0.089 0.000 0.979 261 V HN 0.542 nan 8.190 nan 0.000 0.477 262 L N 8.095 129.302 121.223 -0.027 0.000 2.513 262 L HA 0.265 4.603 4.340 -0.004 0.000 0.272 262 L C 0.414 177.263 176.870 -0.036 0.000 1.187 262 L CA 0.766 55.576 54.840 -0.050 0.000 0.895 262 L CB -0.038 41.953 42.059 -0.112 0.000 1.147 262 L HN 0.604 nan 8.230 nan 0.000 0.483 263 R N 2.965 123.448 120.500 -0.028 0.000 2.561 263 R HA 0.522 4.860 4.340 -0.004 0.000 0.297 263 R C -0.631 175.640 176.300 -0.049 0.000 0.969 263 R CA -0.275 55.807 56.100 -0.030 0.000 0.879 263 R CB 1.565 31.853 30.300 -0.020 0.000 1.178 263 R HN 0.689 nan 8.270 nan 0.000 0.445 264 T N -0.828 113.687 114.554 -0.064 0.000 3.504 264 T HA 0.286 4.634 4.350 -0.004 0.000 0.286 264 T C -2.202 172.400 174.700 -0.164 0.000 1.530 264 T CA -1.799 60.241 62.100 -0.101 0.000 1.652 264 T CB 0.550 69.358 68.868 -0.101 0.000 0.895 264 T HN 0.285 nan 8.240 nan 0.000 0.674 265 P HA 0.241 nan 4.420 nan 0.000 0.271 265 P C -0.467 176.741 177.300 -0.153 0.000 1.218 265 P CA -0.219 62.819 63.100 -0.103 0.000 0.780 265 P CB 0.588 32.266 31.700 -0.037 0.000 0.901 266 H N -0.006 119.076 119.070 0.020 0.000 2.582 266 H HA 0.448 5.002 4.556 -0.004 0.000 0.345 266 H C 0.652 175.989 175.328 0.014 0.000 1.104 266 H CA -0.138 55.925 56.048 0.025 0.000 1.390 266 H CB 0.699 30.483 29.762 0.038 0.000 1.461 266 H HN 0.507 nan 8.280 nan 0.000 0.551 267 A N 4.437 127.332 122.820 0.125 0.000 2.287 267 A HA 0.222 4.540 4.320 -0.004 0.000 0.273 267 A C -1.347 176.283 177.584 0.077 0.000 1.091 267 A CA -1.370 50.711 52.037 0.074 0.000 0.817 267 A CB 0.103 19.131 19.000 0.046 0.000 1.069 267 A HN 0.611 nan 8.150 nan 0.000 0.492 268 P HA -0.149 nan 4.420 nan 0.000 0.218 268 P C 0.439 177.749 177.300 0.017 0.000 1.148 268 P CA 1.641 64.755 63.100 0.023 0.000 0.822 268 P CB -0.015 31.691 31.700 0.010 0.000 0.784 269 D N -1.873 118.541 120.400 0.025 0.000 2.349 269 D HA 0.070 4.708 4.640 -0.004 0.000 0.224 269 D C 1.440 177.763 176.300 0.039 0.000 1.029 269 D CA 0.645 54.657 54.000 0.022 0.000 0.879 269 D CB -0.914 39.897 40.800 0.019 0.000 0.906 269 D HN 0.251 nan 8.370 nan 0.000 0.528 270 G N 0.280 109.119 108.800 0.065 0.000 2.194 270 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.236 270 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.236 270 G C 0.262 175.263 174.900 0.168 0.000 0.987 270 G CA 0.096 45.259 45.100 0.105 0.000 0.635 270 G HN 0.609 nan 8.290 nan 0.000 0.520 271 K N 1.002 121.469 120.400 0.110 0.000 2.448 271 K HA 0.417 4.735 4.320 -0.004 0.000 0.278 271 K C 0.587 177.236 176.600 0.082 0.000 1.009 271 K CA -0.230 56.109 56.287 0.087 0.000 0.995 271 K CB 0.533 33.062 32.500 0.048 0.000 0.917 271 K HN 0.060 nan 8.250 nan 0.000 0.481 272 V N 6.601 126.541 119.914 0.043 0.000 2.455 272 V HA 0.157 4.275 4.120 -0.004 0.000 0.273 272 V C 0.383 176.450 176.094 -0.046 0.000 1.045 272 V CA -0.365 61.902 62.300 -0.055 0.000 0.976 272 V CB 0.480 32.257 31.823 -0.077 0.000 0.993 272 V HN 0.635 nan 8.190 nan 0.000 0.475 273 L N 3.669 124.853 121.223 -0.064 0.000 2.358 273 L HA 0.710 5.048 4.340 -0.004 0.000 0.268 273 L C 0.292 177.128 176.870 -0.056 0.000 1.032 273 L CA -0.156 54.657 54.840 -0.045 0.000 0.805 273 L CB 1.806 43.843 42.059 -0.036 0.000 1.253 273 L HN 0.635 nan 8.230 nan 0.000 0.452 274 S N 0.072 115.747 115.700 -0.041 0.000 2.540 274 S HA 0.691 5.159 4.470 -0.004 0.000 0.275 274 S C -1.511 173.069 174.600 -0.032 0.000 1.123 274 S CA -0.757 57.418 58.200 -0.041 0.000 0.907 274 S CB 1.433 64.612 63.200 -0.035 0.000 1.081 274 S HN 0.649 nan 8.310 nan 0.000 0.476 275 K N 2.092 122.474 120.400 -0.031 0.000 2.556 275 K HA 0.621 4.939 4.320 -0.004 0.000 0.274 275 K C -0.308 176.286 176.600 -0.011 0.000 0.966 275 K CA -1.022 55.252 56.287 -0.022 0.000 0.865 275 K CB 1.206 33.688 32.500 -0.030 0.000 1.444 275 K HN 0.379 nan 8.250 nan 0.000 0.433 276 R N 0.544 121.046 120.500 0.004 0.000 2.302 276 R HA 0.184 4.521 4.340 -0.004 0.000 0.187 276 R C -0.162 176.169 176.300 0.051 0.000 0.904 276 R CA 0.190 56.303 56.100 0.021 0.000 1.105 276 R CB 0.336 30.648 30.300 0.020 0.000 1.239 276 R HN 0.538 nan 8.270 nan 0.000 0.620 277 K N 1.198 121.629 120.400 0.051 0.000 2.270 277 K HA 0.064 4.381 4.320 -0.004 0.000 0.276 277 K C 0.621 177.289 176.600 0.115 0.000 1.023 277 K CA -0.213 56.127 56.287 0.087 0.000 0.955 277 K CB 0.779 33.319 32.500 0.066 0.000 0.975 277 K HN -0.076 nan 8.250 nan 0.000 0.471 278 F N 2.407 122.362 119.950 0.007 0.000 2.134 278 F HA -0.176 4.352 4.527 0.002 0.000 0.299 278 F C 1.387 177.190 175.800 0.006 0.000 1.097 278 F CA 1.502 59.506 58.000 0.007 0.000 1.264 278 F CB 0.295 39.301 39.000 0.009 0.000 1.001 278 F HN 0.416 nan 8.300 nan 0.000 0.479 279 M N 0.703 120.351 119.600 0.079 0.000 2.453 279 M HA 0.116 4.594 4.480 -0.004 0.000 0.239 279 M C 0.180 176.462 176.300 -0.030 0.000 1.151 279 M CA 0.114 55.407 55.300 -0.012 0.000 0.989 279 M CB -1.434 31.218 32.600 0.086 0.000 1.548 279 M HN 0.213 nan 8.290 nan 0.000 0.479 280 E N 0.953 121.136 120.200 -0.028 0.000 2.313 280 E HA 0.108 4.455 4.350 -0.004 0.000 0.272 280 E C -0.917 175.652 176.600 -0.051 0.000 1.038 280 E CA -0.431 55.953 56.400 -0.026 0.000 0.863 280 E CB 1.260 30.957 29.700 -0.005 0.000 1.060 280 E HN 0.098 nan 8.360 nan 0.000 0.402 281 D N 5.213 125.590 120.400 -0.039 0.000 2.312 281 D HA 0.180 4.818 4.640 -0.004 0.000 0.252 281 D C -2.071 174.207 176.300 -0.037 0.000 1.150 281 D CA -1.248 52.726 54.000 -0.043 0.000 0.870 281 D CB 1.186 41.967 40.800 -0.032 0.000 1.153 281 D HN 0.368 nan 8.370 nan 0.000 0.457 282 P HA -0.001 nan 4.420 nan 0.000 0.265 282 P C -0.247 177.038 177.300 -0.026 0.000 1.187 282 P CA 0.518 63.596 63.100 -0.036 0.000 0.766 282 P CB 1.247 32.924 31.700 -0.040 0.000 0.820 283 E N 0.000 120.187 120.200 -0.022 0.000 2.725 283 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 283 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 283 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 283 E HN 0.000 nan 8.360 nan 0.000 0.440