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 1veb_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTLG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYVPGGEMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI QVTDFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.594 176.600 -0.010 0.000 1.382 11 E CA 0.000 56.402 56.400 0.003 0.000 0.976 11 E CB 0.000 29.708 29.700 0.013 0.000 0.812 12 Q N 1.151 120.943 119.800 -0.015 0.000 2.083 12 Q HA -0.021 4.573 4.340 0.423 0.000 0.198 12 Q C 1.681 177.675 176.000 -0.011 0.000 0.969 12 Q CA 1.473 57.261 55.803 -0.025 0.000 0.838 12 Q CB 0.046 28.766 28.738 -0.031 0.000 0.900 12 Q HN 0.153 nan 8.270 nan 0.000 0.436 13 E N -0.225 119.974 120.200 -0.002 0.000 2.204 13 E HA -0.115 4.489 4.350 0.423 0.000 0.195 13 E C 1.972 178.584 176.600 0.020 0.000 0.990 13 E CA 0.740 57.146 56.400 0.009 0.000 0.821 13 E CB -0.194 29.511 29.700 0.009 0.000 0.750 13 E HN 0.170 nan 8.360 nan 0.000 0.477 14 S N -0.167 115.543 115.700 0.016 0.000 2.383 14 S HA -0.090 4.633 4.470 0.423 0.000 0.227 14 S C 2.046 176.672 174.600 0.043 0.000 1.026 14 S CA 0.785 59.000 58.200 0.025 0.000 0.981 14 S CB 0.075 63.278 63.200 0.007 0.000 0.818 14 S HN 0.059 nan 8.310 nan 0.000 0.472 15 V N 1.563 121.489 119.914 0.019 0.000 2.358 15 V HA -0.112 4.262 4.120 0.423 0.000 0.246 15 V C 2.422 178.587 176.094 0.118 0.000 1.047 15 V CA 1.466 63.790 62.300 0.040 0.000 1.035 15 V CB -0.494 31.319 31.823 -0.018 0.000 0.658 15 V HN 0.387 nan 8.190 nan 0.000 0.452 16 K N -0.162 120.279 120.400 0.068 0.000 2.032 16 K HA -0.245 4.329 4.320 0.423 0.000 0.209 16 K C 2.330 178.974 176.600 0.073 0.000 1.048 16 K CA 1.828 58.151 56.287 0.060 0.000 0.927 16 K CB -0.194 32.324 32.500 0.031 0.000 0.712 16 K HN 0.545 nan 8.250 nan 0.000 0.441 17 E N 0.250 120.496 120.200 0.076 0.000 2.051 17 E HA -0.219 4.385 4.350 0.423 0.000 0.192 17 E C 1.964 178.621 176.600 0.095 0.000 0.991 17 E CA 1.200 57.642 56.400 0.070 0.000 0.799 17 E CB -0.203 29.535 29.700 0.064 0.000 0.748 17 E HN 0.274 nan 8.360 nan 0.000 0.449 18 F N 1.254 121.205 119.950 0.002 0.000 2.126 18 F HA -0.153 4.624 4.527 0.416 0.000 0.299 18 F C 2.016 177.849 175.800 0.056 0.000 1.096 18 F CA 1.326 59.333 58.000 0.011 0.000 1.255 18 F CB -0.090 38.884 39.000 -0.043 0.000 0.997 18 F HN -0.012 nan 8.300 nan 0.000 0.479 19 L N -0.231 121.115 121.223 0.205 0.000 2.552 19 L HA 0.045 4.639 4.340 0.423 0.000 0.227 19 L C 2.450 179.315 176.870 -0.008 0.000 1.146 19 L CA 0.534 55.443 54.840 0.114 0.000 0.858 19 L CB -0.740 41.429 42.059 0.183 0.000 0.969 19 L HN 0.287 nan 8.230 nan 0.000 0.451 20 A N 0.521 123.335 122.820 -0.011 0.000 1.878 20 A HA -0.076 4.498 4.320 0.423 0.000 0.213 20 A C 2.654 180.214 177.584 -0.041 0.000 1.192 20 A CA 1.492 53.519 52.037 -0.017 0.000 0.619 20 A CB -0.443 18.558 19.000 0.001 0.000 0.837 20 A HN 0.256 nan 8.150 nan 0.000 0.446 21 K N -0.206 120.148 120.400 -0.077 0.000 2.097 21 K HA 0.226 4.800 4.320 0.423 0.000 0.205 21 K C 2.314 178.844 176.600 -0.117 0.000 1.050 21 K CA 1.784 58.017 56.287 -0.090 0.000 0.938 21 K CB -1.354 31.082 32.500 -0.108 0.000 0.718 21 K HN 0.831 nan 8.250 nan 0.000 0.442 22 A N 1.144 123.834 122.820 -0.216 0.000 1.883 22 A HA -0.175 4.399 4.320 0.423 0.000 0.217 22 A C 2.287 179.876 177.584 0.010 0.000 1.186 22 A CA 2.111 54.063 52.037 -0.142 0.000 0.624 22 A CB -0.341 18.567 19.000 -0.153 0.000 0.822 22 A HN 0.551 nan 8.150 nan 0.000 0.444 23 K N -0.514 119.877 120.400 -0.015 0.000 2.365 23 K HA -0.067 4.507 4.320 0.423 0.000 0.199 23 K C 1.757 178.416 176.600 0.099 0.000 1.045 23 K CA 0.952 57.259 56.287 0.033 0.000 0.962 23 K CB -0.063 32.425 32.500 -0.019 0.000 0.759 23 K HN 0.614 nan 8.250 nan 0.000 0.469 24 E N 0.554 120.788 120.200 0.056 0.000 2.076 24 E HA -0.141 4.463 4.350 0.423 0.000 0.190 24 E C 1.307 177.952 176.600 0.075 0.000 0.979 24 E CA 0.869 57.303 56.400 0.056 0.000 0.807 24 E CB 0.159 29.875 29.700 0.026 0.000 0.761 24 E HN 0.323 nan 8.360 nan 0.000 0.454 25 D N 0.522 120.972 120.400 0.083 0.000 2.092 25 D HA -0.176 4.718 4.640 0.423 0.000 0.193 25 D C 1.722 178.111 176.300 0.149 0.000 0.994 25 D CA 0.818 54.878 54.000 0.101 0.000 0.828 25 D CB -0.453 40.408 40.800 0.102 0.000 0.963 25 D HN 0.108 nan 8.370 nan 0.000 0.450 26 F N 1.446 121.428 119.950 0.054 0.000 2.126 26 F HA -0.160 4.621 4.527 0.423 0.000 0.299 26 F C 2.142 178.017 175.800 0.126 0.000 1.096 26 F CA 1.171 59.215 58.000 0.074 0.000 1.255 26 F CB -0.331 38.665 39.000 -0.007 0.000 0.997 26 F HN -0.101 nan 8.300 nan 0.000 0.479 27 L N 0.048 121.287 121.223 0.028 0.000 2.109 27 L HA -0.182 4.412 4.340 0.423 0.000 0.207 27 L C 2.457 179.321 176.870 -0.009 0.000 1.086 27 L CA 1.233 56.065 54.840 -0.014 0.000 0.760 27 L CB -0.618 41.495 42.059 0.090 0.000 0.910 27 L HN 0.079 nan 8.230 nan 0.000 0.437 28 K N 0.353 120.754 120.400 0.002 0.000 2.097 28 K HA -0.181 4.393 4.320 0.423 0.000 0.206 28 K C 2.029 178.608 176.600 -0.035 0.000 1.049 28 K CA 1.311 57.595 56.287 -0.006 0.000 0.933 28 K CB -0.036 32.469 32.500 0.010 0.000 0.717 28 K HN 0.292 nan 8.250 nan 0.000 0.442 29 K N -0.168 120.203 120.400 -0.048 0.000 2.243 29 K HA -0.077 4.497 4.320 0.423 0.000 0.201 29 K C 1.778 178.308 176.600 -0.115 0.000 1.051 29 K CA 0.546 56.796 56.287 -0.063 0.000 0.970 29 K CB -0.015 32.475 32.500 -0.017 0.000 0.755 29 K HN 0.318 nan 8.250 nan 0.000 0.465 30 W N 2.421 123.461 121.300 -0.434 0.000 2.381 30 W HA -0.161 4.752 4.660 0.422 0.000 0.301 30 W C 0.990 177.355 176.519 -0.256 0.000 1.205 30 W CA 1.342 58.386 57.345 -0.502 0.000 1.285 30 W CB 0.268 29.164 29.460 -0.940 0.000 1.133 30 W HN 0.022 nan 8.180 nan 0.000 0.521 31 E N -0.098 119.954 120.200 -0.247 0.000 2.230 31 E HA -0.118 4.486 4.350 0.423 0.000 0.192 31 E C 0.382 176.848 176.600 -0.224 0.000 0.987 31 E CA 0.738 56.977 56.400 -0.267 0.000 0.841 31 E CB -0.520 29.128 29.700 -0.086 0.000 0.783 31 E HN 0.122 nan 8.360 nan 0.000 0.481 32 N N 1.239 119.840 118.700 -0.165 0.000 2.804 32 N HA 0.165 5.159 4.740 0.423 0.000 0.251 32 N C -2.845 172.596 175.510 -0.115 0.000 1.250 32 N CA -1.925 51.052 53.050 -0.122 0.000 0.820 32 N CB 1.003 39.446 38.487 -0.074 0.000 1.156 32 N HN -0.195 nan 8.380 nan 0.000 0.512 33 P HA 0.373 nan 4.420 nan 0.000 0.278 33 P C -0.886 176.360 177.300 -0.090 0.000 1.258 33 P CA -0.611 62.412 63.100 -0.129 0.000 0.811 33 P CB 0.880 32.471 31.700 -0.181 0.000 1.063 34 A N 1.506 124.281 122.820 -0.075 0.000 2.309 34 A HA 0.483 5.057 4.320 0.423 0.000 0.298 34 A C -0.310 177.247 177.584 -0.046 0.000 1.165 34 A CA -0.269 51.743 52.037 -0.041 0.000 0.821 34 A CB 0.153 19.141 19.000 -0.021 0.000 1.102 34 A HN 0.548 nan 8.150 nan 0.000 0.500 35 Q N 0.789 120.588 119.800 -0.002 0.000 2.359 35 Q HA 0.300 4.894 4.340 0.423 0.000 0.274 35 Q C -0.677 175.375 176.000 0.087 0.000 1.074 35 Q CA -0.977 54.840 55.803 0.024 0.000 0.810 35 Q CB 1.798 30.550 28.738 0.024 0.000 1.342 35 Q HN 0.902 nan 8.270 nan 0.000 0.427 36 N N 0.841 119.634 118.700 0.155 0.000 2.686 36 N HA -0.187 4.807 4.740 0.423 0.000 0.261 36 N C -0.035 175.564 175.510 0.148 0.000 1.001 36 N CA 1.222 54.395 53.050 0.205 0.000 0.764 36 N CB -0.631 37.953 38.487 0.161 0.000 0.898 36 N HN 0.722 nan 8.380 nan 0.000 0.544 37 T N -2.375 112.288 114.554 0.181 0.000 3.235 37 T HA 0.663 5.267 4.350 0.423 0.000 0.251 37 T C 0.580 175.318 174.700 0.065 0.000 1.060 37 T CA 0.371 62.568 62.100 0.160 0.000 0.949 37 T CB 0.130 69.147 68.868 0.248 0.000 1.020 37 T HN 0.671 nan 8.240 nan 0.000 0.564 38 A N 0.102 122.880 122.820 -0.070 0.000 2.457 38 A HA 0.691 5.265 4.320 0.423 0.000 0.305 38 A C -1.731 175.418 177.584 -0.726 0.000 1.110 38 A CA -0.982 50.810 52.037 -0.408 0.000 0.616 38 A CB 0.616 19.284 19.000 -0.552 0.000 1.371 38 A HN 0.533 nan 8.150 nan 0.000 0.525 39 H N -1.632 116.812 119.070 -1.044 0.000 3.016 39 H HA 0.588 5.398 4.556 0.423 0.000 0.362 39 H C 0.131 175.045 175.328 -0.690 0.000 1.233 39 H CA -0.294 55.180 56.048 -0.958 0.000 1.124 39 H CB 1.406 30.921 29.762 -0.412 0.000 1.850 39 H HN 0.648 nan 8.280 nan 0.000 0.549 40 L N 1.136 121.764 121.223 -0.991 0.000 2.201 40 L HA -0.025 4.569 4.340 0.423 0.000 0.212 40 L C 0.974 177.753 176.870 -0.152 0.000 1.105 40 L CA 1.825 56.445 54.840 -0.366 0.000 0.775 40 L CB -0.211 41.632 42.059 -0.361 0.000 0.913 40 L HN 0.690 nan 8.230 nan 0.000 0.440 41 D N -0.925 119.332 120.400 -0.238 0.000 2.363 41 D HA -0.098 4.796 4.640 0.423 0.000 0.220 41 D C 1.406 177.674 176.300 -0.053 0.000 0.994 41 D CA 0.500 54.477 54.000 -0.040 0.000 0.890 41 D CB 0.138 40.990 40.800 0.086 0.000 0.906 41 D HN 0.587 nan 8.370 nan 0.000 0.530 42 Q N -0.425 119.297 119.800 -0.130 0.000 2.320 42 Q HA 0.118 4.712 4.340 0.423 0.000 0.201 42 Q C -0.438 175.227 176.000 -0.559 0.000 0.910 42 Q CA 0.263 55.835 55.803 -0.384 0.000 0.946 42 Q CB 0.439 28.828 28.738 -0.581 0.000 1.062 42 Q HN 0.147 nan 8.270 nan 0.000 0.503 43 F N 0.394 120.354 119.950 0.015 0.000 2.561 43 F HA 0.275 5.056 4.527 0.423 0.000 0.313 43 F C -0.140 175.677 175.800 0.030 0.000 1.126 43 F CA -1.124 56.914 58.000 0.063 0.000 0.918 43 F CB 1.773 40.815 39.000 0.070 0.000 1.199 43 F HN -0.176 nan 8.300 nan 0.000 0.444 44 E N 4.129 124.440 120.200 0.185 0.000 2.134 44 E HA 0.421 5.025 4.350 0.423 0.000 0.278 44 E C -0.907 175.768 176.600 0.126 0.000 0.959 44 E CA -0.712 55.752 56.400 0.108 0.000 0.783 44 E CB 0.922 30.654 29.700 0.053 0.000 1.095 44 E HN 0.658 nan 8.360 nan 0.000 0.399 45 R N 4.397 124.959 120.500 0.104 0.000 2.312 45 R HA 0.365 4.959 4.340 0.423 0.000 0.311 45 R C 0.581 176.920 176.300 0.065 0.000 1.004 45 R CA -0.118 56.035 56.100 0.089 0.000 0.902 45 R CB 1.148 31.494 30.300 0.077 0.000 1.073 45 R HN 0.612 nan 8.270 nan 0.000 0.457 46 I N 0.935 121.538 120.570 0.055 0.000 3.196 46 I HA 0.159 4.583 4.170 0.423 0.000 0.248 46 I C 0.321 176.458 176.117 0.034 0.000 1.105 46 I CA 0.271 61.601 61.300 0.050 0.000 1.482 46 I CB 0.409 38.446 38.000 0.060 0.000 1.400 46 I HN 0.363 nan 8.210 nan 0.000 0.464 47 K N -0.059 120.348 120.400 0.012 0.000 2.562 47 K HA 0.350 4.924 4.320 0.423 0.000 0.267 47 K C -1.286 175.302 176.600 -0.020 0.000 0.938 47 K CA -0.479 55.816 56.287 0.013 0.000 0.840 47 K CB 2.078 34.591 32.500 0.022 0.000 1.390 47 K HN -0.163 nan 8.250 nan 0.000 0.428 48 T N 4.021 118.577 114.554 0.004 0.000 2.817 48 T HA 0.264 4.868 4.350 0.423 0.000 0.293 48 T C 1.028 175.679 174.700 -0.081 0.000 0.964 48 T CA -0.366 61.697 62.100 -0.061 0.000 1.085 48 T CB 0.527 69.366 68.868 -0.048 0.000 0.921 48 T HN 0.452 nan 8.240 nan 0.000 0.502 49 L N 1.979 123.067 121.223 -0.225 0.000 2.513 49 L HA 0.418 5.012 4.340 0.423 0.000 0.222 49 L C 1.286 177.986 176.870 -0.285 0.000 1.096 49 L CA -0.138 54.542 54.840 -0.267 0.000 0.857 49 L CB 0.019 41.788 42.059 -0.483 0.000 1.026 49 L HN 0.814 nan 8.230 nan 0.000 0.469 50 G N -0.470 107.948 108.800 -0.637 0.000 2.356 50 G HA2 0.415 4.629 3.960 0.423 0.000 0.294 50 G HA3 0.415 4.629 3.960 0.423 0.000 0.294 50 G C -1.151 173.379 174.900 -0.616 0.000 1.423 50 G CA 0.151 44.777 45.100 -0.791 0.000 0.806 50 G HN -0.071 nan 8.290 nan 0.000 0.527 51 T N -2.910 111.391 114.554 -0.421 0.000 2.716 51 T HA 0.972 5.576 4.350 0.423 0.000 0.286 51 T C 0.192 174.800 174.700 -0.154 0.000 1.052 51 T CA 0.107 62.062 62.100 -0.242 0.000 1.024 51 T CB 1.839 70.600 68.868 -0.179 0.000 1.349 51 T HN 2.321 nan 8.240 nan 0.000 0.525 52 G N -0.490 108.221 108.800 -0.149 0.000 2.550 52 G HA2 0.475 4.689 3.960 0.423 0.000 0.293 52 G HA3 0.475 4.689 3.960 0.423 0.000 0.293 52 G C 0.521 175.267 174.900 -0.258 0.000 1.402 52 G CA -0.021 44.965 45.100 -0.190 0.000 0.784 52 G HN 0.944 nan 8.290 nan 0.000 0.482 53 S N -0.578 114.857 115.700 -0.441 0.000 2.383 53 S HA -0.102 4.622 4.470 0.423 0.000 0.229 53 S C 0.991 175.293 174.600 -0.496 0.000 1.030 53 S CA 1.928 59.799 58.200 -0.549 0.000 1.002 53 S CB -0.453 62.262 63.200 -0.809 0.000 0.829 53 S HN 0.736 nan 8.310 nan 0.000 0.467 54 F N 0.623 120.539 119.950 -0.057 0.000 2.818 54 F HA 0.795 5.575 4.527 0.422 0.000 0.369 54 F C 0.789 176.517 175.800 -0.119 0.000 1.327 54 F CA -0.648 57.304 58.000 -0.080 0.000 1.211 54 F CB 0.456 39.409 39.000 -0.078 0.000 1.036 54 F HN 0.347 nan 8.300 nan 0.000 0.510 55 G N 1.006 109.800 108.800 -0.009 0.000 2.367 55 G HA2 0.476 4.690 3.960 0.423 0.000 0.272 55 G HA3 0.476 4.690 3.960 0.423 0.000 0.272 55 G C -1.791 173.050 174.900 -0.097 0.000 1.271 55 G CA -1.063 44.001 45.100 -0.060 0.000 0.893 55 G HN 0.387 nan 8.290 nan 0.000 0.485 56 R N -1.593 118.840 120.500 -0.112 0.000 2.752 56 R HA 0.760 5.354 4.340 0.423 0.000 0.271 56 R C -1.869 174.357 176.300 -0.124 0.000 1.026 56 R CA -0.806 55.212 56.100 -0.137 0.000 0.901 56 R CB 1.643 31.860 30.300 -0.139 0.000 1.243 56 R HN 0.681 nan 8.270 nan 0.000 0.463 57 V N 2.164 121.991 119.914 -0.145 0.000 2.448 57 V HA 0.473 4.847 4.120 0.423 0.000 0.295 57 V C -0.125 175.893 176.094 -0.128 0.000 1.025 57 V CA -0.594 61.641 62.300 -0.108 0.000 0.859 57 V CB 1.563 33.339 31.823 -0.078 0.000 0.988 57 V HN 0.623 nan 8.190 nan 0.000 0.431 58 M N 4.545 124.095 119.600 -0.083 0.000 2.598 58 M HA 0.519 5.253 4.480 0.423 0.000 0.317 58 M C -0.752 175.504 176.300 -0.073 0.000 1.179 58 M CA -0.718 54.537 55.300 -0.076 0.000 0.936 58 M CB 2.322 34.903 32.600 -0.032 0.000 1.713 58 M HN 0.405 nan 8.290 nan 0.000 0.460 59 L N 3.637 124.791 121.223 -0.114 0.000 2.380 59 L HA 0.565 5.159 4.340 0.423 0.000 0.273 59 L C -0.710 176.154 176.870 -0.009 0.000 1.138 59 L CA -0.258 54.487 54.840 -0.160 0.000 0.832 59 L CB 0.881 42.783 42.059 -0.262 0.000 1.124 59 L HN 0.676 nan 8.230 nan 0.000 0.454 60 V N 2.226 122.189 119.914 0.082 0.000 3.160 60 V HA 0.616 4.990 4.120 0.423 0.000 0.310 60 V C -1.032 175.175 176.094 0.188 0.000 1.181 60 V CA -1.109 61.298 62.300 0.179 0.000 1.047 60 V CB 2.160 34.124 31.823 0.236 0.000 1.068 60 V HN 0.801 nan 8.190 nan 0.000 0.441 61 K N 0.990 121.488 120.400 0.163 0.000 2.502 61 K HA 0.439 5.013 4.320 0.423 0.000 0.254 61 K C -1.214 175.490 176.600 0.174 0.000 0.947 61 K CA -0.775 55.505 56.287 -0.012 0.000 0.834 61 K CB 0.921 33.293 32.500 -0.213 0.000 1.112 61 K HN 1.041 nan 8.250 nan 0.000 0.427 62 H N 4.528 123.662 119.070 0.106 0.000 2.955 62 H HA 0.047 4.858 4.556 0.425 0.000 0.290 62 H C 0.873 176.108 175.328 -0.155 0.000 1.047 62 H CA 0.636 56.614 56.048 -0.117 0.000 1.484 62 H CB 0.623 30.473 29.762 0.146 0.000 1.501 62 H HN 0.689 nan 8.280 nan 0.000 0.521 63 M N 2.829 122.241 119.600 -0.313 0.000 2.254 63 M HA -0.100 4.634 4.480 0.423 0.000 0.265 63 M C 2.074 178.195 176.300 -0.299 0.000 1.066 63 M CA 1.439 56.591 55.300 -0.246 0.000 1.123 63 M CB 0.124 32.606 32.600 -0.196 0.000 1.388 63 M HN 0.767 nan 8.290 nan 0.000 0.425 64 E N -0.851 119.039 120.200 -0.516 0.000 2.250 64 E HA -0.095 4.509 4.350 0.423 0.000 0.192 64 E C 1.526 177.973 176.600 -0.255 0.000 0.986 64 E CA 1.671 57.843 56.400 -0.380 0.000 0.849 64 E CB -0.270 29.201 29.700 -0.382 0.000 0.797 64 E HN 0.502 nan 8.360 nan 0.000 0.482 65 T N -3.615 110.794 114.554 -0.242 0.000 3.037 65 T HA 0.359 4.963 4.350 0.423 0.000 0.251 65 T C 1.639 176.351 174.700 0.019 0.000 1.079 65 T CA 0.736 62.836 62.100 0.000 0.000 1.067 65 T CB 0.444 69.445 68.868 0.222 0.000 0.948 65 T HN 0.366 nan 8.240 nan 0.000 0.496 66 G N 1.762 110.549 108.800 -0.021 0.000 2.234 66 G HA2 -0.258 3.956 3.960 0.423 0.000 0.260 66 G HA3 -0.258 3.956 3.960 0.423 0.000 0.260 66 G C 0.038 174.910 174.900 -0.047 0.000 0.987 66 G CA -0.024 45.058 45.100 -0.030 0.000 0.625 66 G HN 0.628 nan 8.290 nan 0.000 0.532 67 N N 1.178 119.880 118.700 0.002 0.000 2.508 67 N HA 0.336 5.330 4.740 0.423 0.000 0.264 67 N C -0.002 175.347 175.510 -0.267 0.000 1.216 67 N CA 0.144 53.141 53.050 -0.090 0.000 0.943 67 N CB 0.236 38.650 38.487 -0.123 0.000 1.113 67 N HN 0.413 nan 8.380 nan 0.000 0.447 68 H N 1.189 120.128 119.070 -0.218 0.000 2.467 68 H HA 0.341 5.150 4.556 0.422 0.000 0.331 68 H C -0.561 174.552 175.328 -0.358 0.000 1.120 68 H CA 0.120 56.070 56.048 -0.164 0.000 1.270 68 H CB 0.893 30.629 29.762 -0.043 0.000 1.466 68 H HN 0.460 nan 8.280 nan 0.000 0.504 69 Y N -0.633 119.843 120.300 0.293 0.000 2.644 69 Y HA 0.484 5.284 4.550 0.416 0.000 0.338 69 Y C -0.421 175.578 175.900 0.164 0.000 1.119 69 Y CA -1.070 57.182 58.100 0.254 0.000 1.060 69 Y CB 1.645 40.249 38.460 0.240 0.000 1.294 69 Y HN 0.690 nan 8.280 nan 0.000 0.472 70 A N 2.320 125.348 122.820 0.348 0.000 2.330 70 A HA 0.731 5.305 4.320 0.423 0.000 0.313 70 A C -1.146 176.504 177.584 0.111 0.000 1.124 70 A CA -0.681 51.465 52.037 0.183 0.000 0.774 70 A CB 0.896 20.030 19.000 0.224 0.000 1.198 70 A HN 0.750 nan 8.150 nan 0.000 0.465 71 M N 3.506 123.128 119.600 0.037 0.000 2.114 71 M HA 0.398 5.132 4.480 0.423 0.000 0.332 71 M C -0.590 175.699 176.300 -0.019 0.000 1.014 71 M CA -0.426 54.869 55.300 -0.009 0.000 0.956 71 M CB 0.950 33.511 32.600 -0.064 0.000 1.551 71 M HN 0.727 nan 8.290 nan 0.000 0.427 72 K N 5.218 125.605 120.400 -0.022 0.000 2.174 72 K HA 0.607 5.181 4.320 0.423 0.000 0.275 72 K C -1.384 175.142 176.600 -0.124 0.000 1.015 72 K CA -0.332 55.924 56.287 -0.052 0.000 0.933 72 K CB 0.913 33.403 32.500 -0.017 0.000 1.025 72 K HN 0.761 nan 8.250 nan 0.000 0.463 73 I N 5.831 126.291 120.570 -0.183 0.000 2.500 73 I HA 0.247 4.671 4.170 0.423 0.000 0.286 73 I C -1.016 174.915 176.117 -0.309 0.000 1.063 73 I CA -0.696 60.393 61.300 -0.352 0.000 1.062 73 I CB 1.448 39.296 38.000 -0.252 0.000 1.223 73 I HN 0.400 nan 8.210 nan 0.000 0.435 74 L N 4.727 125.704 121.223 -0.410 0.000 2.333 74 L HA 0.440 5.034 4.340 0.423 0.000 0.280 74 L C -0.243 176.407 176.870 -0.367 0.000 1.004 74 L CA -0.675 53.995 54.840 -0.285 0.000 0.820 74 L CB 2.067 43.969 42.059 -0.262 0.000 1.247 74 L HN 0.542 nan 8.230 nan 0.000 0.416 75 D N 3.151 123.416 120.400 -0.226 0.000 2.358 75 D HA 0.021 4.915 4.640 0.423 0.000 0.258 75 D C 0.844 176.946 176.300 -0.329 0.000 1.223 75 D CA 0.207 54.066 54.000 -0.235 0.000 0.886 75 D CB 1.279 42.017 40.800 -0.104 0.000 1.120 75 D HN 0.475 nan 8.370 nan 0.000 0.482 76 K N 2.578 122.728 120.400 -0.418 0.000 2.057 76 K HA -0.164 4.410 4.320 0.423 0.000 0.207 76 K C 1.934 178.398 176.600 -0.227 0.000 1.049 76 K CA 1.085 57.049 56.287 -0.538 0.000 0.931 76 K CB 0.186 32.349 32.500 -0.561 0.000 0.714 76 K HN 0.559 nan 8.250 nan 0.000 0.440 77 Q N 0.616 120.333 119.800 -0.140 0.000 2.084 77 Q HA -0.164 4.430 4.340 0.423 0.000 0.202 77 Q C 2.076 178.038 176.000 -0.064 0.000 0.978 77 Q CA 1.295 57.063 55.803 -0.059 0.000 0.844 77 Q CB -0.072 28.641 28.738 -0.043 0.000 0.898 77 Q HN 0.232 nan 8.270 nan 0.000 0.426 78 K N 0.237 120.587 120.400 -0.084 0.000 2.097 78 K HA -0.119 4.455 4.320 0.423 0.000 0.206 78 K C 2.064 178.542 176.600 -0.204 0.000 1.049 78 K CA 0.902 57.164 56.287 -0.041 0.000 0.933 78 K CB 0.043 32.584 32.500 0.068 0.000 0.717 78 K HN -0.003 nan 8.250 nan 0.000 0.442 79 V N 0.514 120.152 119.914 -0.460 0.000 2.343 79 V HA -0.229 4.145 4.120 0.423 0.000 0.247 79 V C 2.132 178.063 176.094 -0.272 0.000 1.051 79 V CA 1.489 63.336 62.300 -0.756 0.000 1.036 79 V CB -0.144 31.331 31.823 -0.580 0.000 0.654 79 V HN 0.123 nan 8.190 nan 0.000 0.451 80 V N -0.612 119.258 119.914 -0.073 0.000 2.427 80 V HA -0.250 4.124 4.120 0.423 0.000 0.248 80 V C 2.401 178.476 176.094 -0.033 0.000 1.051 80 V CA 1.888 64.169 62.300 -0.031 0.000 1.048 80 V CB -0.632 31.201 31.823 0.017 0.000 0.666 80 V HN 0.504 nan 8.190 nan 0.000 0.456 81 K N -0.289 120.098 120.400 -0.021 0.000 2.097 81 K HA -0.073 4.501 4.320 0.423 0.000 0.206 81 K C 1.696 178.317 176.600 0.034 0.000 1.049 81 K CA 1.288 57.582 56.287 0.011 0.000 0.933 81 K CB -0.135 32.381 32.500 0.027 0.000 0.717 81 K HN 0.376 nan 8.250 nan 0.000 0.442 82 L N 0.870 122.127 121.223 0.056 0.000 2.611 82 L HA 0.080 4.674 4.340 0.423 0.000 0.229 82 L C -0.203 176.718 176.870 0.085 0.000 1.137 82 L CA 0.108 55.017 54.840 0.115 0.000 0.901 82 L CB 0.009 42.224 42.059 0.259 0.000 1.098 82 L HN 0.110 nan 8.230 nan 0.000 0.456 83 K N -0.312 120.099 120.400 0.019 0.000 3.125 83 K HA -0.213 4.361 4.320 0.423 0.000 0.268 83 K C -0.003 176.586 176.600 -0.018 0.000 1.078 83 K CA 0.208 56.488 56.287 -0.011 0.000 0.775 83 K CB -1.461 31.040 32.500 0.003 0.000 1.253 83 K HN 0.319 nan 8.250 nan 0.000 0.486 84 Q N -0.121 119.663 119.800 -0.027 0.000 2.206 84 Q HA 0.264 4.858 4.340 0.423 0.000 0.265 84 Q C 1.448 177.426 176.000 -0.036 0.000 0.866 84 Q CA -0.000 55.815 55.803 0.019 0.000 1.073 84 Q CB 0.189 29.040 28.738 0.189 0.000 1.165 84 Q HN 0.502 nan 8.270 nan 0.000 0.465 85 I N -0.096 120.410 120.570 -0.108 0.000 2.202 85 I HA -0.249 4.175 4.170 0.423 0.000 0.242 85 I C 2.169 178.248 176.117 -0.064 0.000 1.091 85 I CA 1.093 62.310 61.300 -0.138 0.000 1.368 85 I CB 0.165 37.947 38.000 -0.363 0.000 1.058 85 I HN 0.147 nan 8.210 nan 0.000 0.410 86 E N 0.494 120.627 120.200 -0.111 0.000 2.106 86 E HA -0.209 4.395 4.350 0.423 0.000 0.192 86 E C 2.024 178.676 176.600 0.088 0.000 0.984 86 E CA 1.551 57.924 56.400 -0.044 0.000 0.806 86 E CB -0.175 29.472 29.700 -0.088 0.000 0.750 86 E HN 0.547 nan 8.360 nan 0.000 0.458 87 H N -1.551 117.583 119.070 0.106 0.000 2.353 87 H HA -0.068 4.743 4.556 0.425 0.000 0.300 87 H C 1.896 177.294 175.328 0.117 0.000 1.090 87 H CA 1.495 57.613 56.048 0.116 0.000 1.327 87 H CB 0.062 29.880 29.762 0.092 0.000 1.383 87 H HN 0.122 nan 8.280 nan 0.000 0.508 88 T N 0.885 115.590 114.554 0.252 0.000 2.788 88 T HA -0.099 4.505 4.350 0.423 0.000 0.268 88 T C 2.091 176.968 174.700 0.296 0.000 1.044 88 T CA 0.846 63.088 62.100 0.236 0.000 1.139 88 T CB -0.138 68.860 68.868 0.217 0.000 0.867 88 T HN 0.212 nan 8.240 nan 0.000 0.454 89 L N 0.830 122.217 121.223 0.274 0.000 2.156 89 L HA -0.023 4.571 4.340 0.423 0.000 0.208 89 L C 2.522 179.524 176.870 0.220 0.000 1.095 89 L CA 0.692 55.692 54.840 0.267 0.000 0.770 89 L CB -0.491 41.669 42.059 0.167 0.000 0.914 89 L HN 0.164 nan 8.230 nan 0.000 0.439 90 N N 0.180 119.026 118.700 0.243 0.000 2.084 90 N HA -0.227 4.767 4.740 0.423 0.000 0.190 90 N C 1.715 177.404 175.510 0.299 0.000 1.030 90 N CA 1.227 54.454 53.050 0.294 0.000 0.849 90 N CB -0.155 38.521 38.487 0.314 0.000 1.012 90 N HN 0.365 nan 8.380 nan 0.000 0.423 91 E N 1.000 121.362 120.200 0.270 0.000 2.070 91 E HA -0.236 4.368 4.350 0.423 0.000 0.197 91 E C 1.881 178.603 176.600 0.203 0.000 1.004 91 E CA 1.288 57.848 56.400 0.267 0.000 0.805 91 E CB 0.064 29.900 29.700 0.227 0.000 0.744 91 E HN 0.186 nan 8.360 nan 0.000 0.451 92 K N 0.672 121.169 120.400 0.161 0.000 2.031 92 K HA -0.169 4.405 4.320 0.423 0.000 0.205 92 K C 2.373 178.982 176.600 0.015 0.000 1.049 92 K CA 1.168 57.467 56.287 0.021 0.000 0.939 92 K CB -0.213 32.178 32.500 -0.181 0.000 0.717 92 K HN 0.002 nan 8.250 nan 0.000 0.438 93 R N 0.503 121.046 120.500 0.072 0.000 2.105 93 R HA -0.074 4.520 4.340 0.423 0.000 0.239 93 R C 2.329 178.804 176.300 0.292 0.000 1.135 93 R CA 1.546 57.708 56.100 0.103 0.000 0.967 93 R CB -0.161 30.183 30.300 0.074 0.000 0.861 93 R HN 0.242 nan 8.270 nan 0.000 0.442 94 I N -0.161 120.632 120.570 0.372 0.000 2.333 94 I HA -0.210 4.214 4.170 0.423 0.000 0.246 94 I C 2.125 178.384 176.117 0.237 0.000 1.106 94 I CA 0.712 62.278 61.300 0.444 0.000 1.411 94 I CB -0.041 38.227 38.000 0.447 0.000 1.082 94 I HN 0.209 nan 8.210 nan 0.000 0.420 95 L N 0.597 121.860 121.223 0.066 0.000 2.093 95 L HA -0.230 4.364 4.340 0.423 0.000 0.208 95 L C 2.597 179.455 176.870 -0.020 0.000 1.085 95 L CA 1.359 56.127 54.840 -0.120 0.000 0.755 95 L CB -0.237 41.730 42.059 -0.153 0.000 0.904 95 L HN 0.396 nan 8.230 nan 0.000 0.435 96 Q N -0.919 118.894 119.800 0.022 0.000 2.378 96 Q HA -0.036 4.558 4.340 0.423 0.000 0.205 96 Q C 1.789 177.829 176.000 0.066 0.000 0.954 96 Q CA 1.312 57.122 55.803 0.011 0.000 0.901 96 Q CB -0.294 28.426 28.738 -0.031 0.000 0.981 96 Q HN 0.323 nan 8.270 nan 0.000 0.483 97 A N 1.079 123.990 122.820 0.151 0.000 1.943 97 A HA 0.241 4.815 4.320 0.423 0.000 0.213 97 A C 1.179 178.978 177.584 0.358 0.000 1.181 97 A CA 0.562 52.728 52.037 0.214 0.000 0.653 97 A CB -0.459 18.666 19.000 0.209 0.000 0.833 97 A HN 0.361 nan 8.150 nan 0.000 0.451 98 V N -1.784 118.343 119.914 0.355 0.000 3.336 98 V HA 0.625 4.999 4.120 0.423 0.000 0.304 98 V C -0.340 175.922 176.094 0.281 0.000 1.073 98 V CA -0.411 62.122 62.300 0.388 0.000 1.074 98 V CB 1.077 33.100 31.823 0.333 0.000 1.161 98 V HN 0.467 nan 8.190 nan 0.000 0.460 99 N N 0.333 119.225 118.700 0.319 0.000 3.063 99 N HA 0.519 5.513 4.740 0.423 0.000 0.242 99 N C -1.774 173.820 175.510 0.139 0.000 1.146 99 N CA -0.305 52.858 53.050 0.187 0.000 0.974 99 N CB 1.218 39.808 38.487 0.172 0.000 1.584 99 N HN 0.871 nan 8.380 nan 0.000 0.636 100 F N 3.846 123.693 119.950 -0.172 0.000 2.708 100 F HA 0.443 5.204 4.527 0.390 0.000 0.309 100 F C -1.957 173.654 175.800 -0.314 0.000 1.120 100 F CA -1.416 56.393 58.000 -0.319 0.000 0.978 100 F CB 1.808 40.490 39.000 -0.531 0.000 1.283 100 F HN 0.294 nan 8.300 nan 0.000 0.439 101 P HA -0.053 nan 4.420 nan 0.000 0.222 101 P C 0.316 177.227 177.300 -0.649 0.000 1.147 101 P CA 1.462 63.965 63.100 -0.994 0.000 0.790 101 P CB 0.017 30.691 31.700 -1.711 0.000 0.780 102 F N -1.640 118.276 119.950 -0.056 0.000 2.735 102 F HA 0.321 4.894 4.527 0.076 0.000 0.304 102 F C 0.509 176.421 175.800 0.187 0.000 1.119 102 F CA -0.746 57.309 58.000 0.092 0.000 1.280 102 F CB -0.363 38.722 39.000 0.142 0.000 0.994 102 F HN -0.237 nan 8.300 nan 0.000 0.520 103 L N 0.358 121.755 121.223 0.291 0.000 2.341 103 L HA 0.481 5.075 4.340 0.423 0.000 0.278 103 L C -0.002 176.968 176.870 0.167 0.000 1.005 103 L CA -1.113 53.893 54.840 0.277 0.000 0.818 103 L CB 2.342 44.570 42.059 0.282 0.000 1.259 103 L HN -0.257 nan 8.230 nan 0.000 0.418 104 V N 3.553 123.572 119.914 0.175 0.000 2.694 104 V HA -0.025 4.349 4.120 0.423 0.000 0.306 104 V C 0.411 176.541 176.094 0.059 0.000 1.054 104 V CA 0.195 62.568 62.300 0.123 0.000 1.161 104 V CB 0.992 32.906 31.823 0.152 0.000 0.916 104 V HN 0.673 nan 8.190 nan 0.000 0.490 105 K N 4.474 124.905 120.400 0.052 0.000 2.202 105 K HA 0.450 5.024 4.320 0.423 0.000 0.264 105 K C -0.649 175.951 176.600 0.000 0.000 1.010 105 K CA -0.300 55.998 56.287 0.019 0.000 0.940 105 K CB 1.004 33.516 32.500 0.021 0.000 0.983 105 K HN 0.562 nan 8.250 nan 0.000 0.475 106 L N 3.234 124.436 121.223 -0.035 0.000 2.276 106 L HA 0.192 4.786 4.340 0.423 0.000 0.286 106 L C 0.540 177.329 176.870 -0.135 0.000 1.024 106 L CA 0.347 55.151 54.840 -0.060 0.000 0.826 106 L CB 0.922 42.949 42.059 -0.053 0.000 1.211 106 L HN 0.670 nan 8.230 nan 0.000 0.422 107 E N 4.199 124.250 120.200 -0.248 0.000 2.060 107 E HA 0.080 4.684 4.350 0.423 0.000 0.189 107 E C -0.422 175.711 176.600 -0.778 0.000 0.974 107 E CA 1.160 57.204 56.400 -0.594 0.000 0.808 107 E CB 0.115 29.273 29.700 -0.902 0.000 0.768 107 E HN 0.408 nan 8.360 nan 0.000 0.453 108 F N -0.210 119.688 119.950 -0.087 0.000 2.603 108 F HA 0.394 5.180 4.527 0.431 0.000 0.317 108 F C 0.032 175.872 175.800 0.067 0.000 1.066 108 F CA -1.182 56.817 58.000 -0.002 0.000 0.941 108 F CB 1.990 40.998 39.000 0.013 0.000 1.291 108 F HN -0.243 nan 8.300 nan 0.000 0.472 109 S N 1.645 117.567 115.700 0.369 0.000 2.537 109 S HA 0.923 5.647 4.470 0.423 0.000 0.270 109 S C -1.445 173.455 174.600 0.500 0.000 1.142 109 S CA -0.637 57.746 58.200 0.305 0.000 0.870 109 S CB 2.145 65.353 63.200 0.013 0.000 1.112 109 S HN 0.941 nan 8.310 nan 0.000 0.466 110 F N -0.986 119.146 119.950 0.303 0.000 2.858 110 F HA 0.831 5.611 4.527 0.421 0.000 0.319 110 F C -1.538 174.529 175.800 0.444 0.000 1.166 110 F CA -1.035 57.142 58.000 0.294 0.000 0.899 110 F CB 0.855 39.936 39.000 0.133 0.000 1.332 110 F HN 0.919 nan 8.300 nan 0.000 0.461 111 K N -0.054 120.577 120.400 0.384 0.000 2.482 111 K HA 0.758 5.332 4.320 0.423 0.000 0.257 111 K C -2.005 174.767 176.600 0.287 0.000 0.969 111 K CA -0.658 55.775 56.287 0.243 0.000 0.842 111 K CB 2.997 35.537 32.500 0.067 0.000 1.359 111 K HN 0.790 nan 8.250 nan 0.000 0.441 112 D N -0.016 120.547 120.400 0.272 0.000 2.808 112 D HA 0.133 5.027 4.640 0.423 0.000 0.249 112 D C 0.248 176.607 176.300 0.098 0.000 1.151 112 D CA -0.530 53.589 54.000 0.198 0.000 1.089 112 D CB -0.005 40.918 40.800 0.205 0.000 1.295 112 D HN 0.653 nan 8.370 nan 0.000 0.631 113 N N -1.132 117.614 118.700 0.078 0.000 2.244 113 N HA -0.067 4.927 4.740 0.423 0.000 0.183 113 N C 1.180 176.683 175.510 -0.011 0.000 1.016 113 N CA 1.023 54.094 53.050 0.035 0.000 0.866 113 N CB 0.085 38.593 38.487 0.036 0.000 0.980 113 N HN 0.172 nan 8.380 nan 0.000 0.430 114 S N -0.575 115.112 115.700 -0.021 0.000 2.527 114 S HA 0.187 4.910 4.470 0.423 0.000 0.227 114 S C 0.018 174.493 174.600 -0.208 0.000 1.059 114 S CA -0.095 58.053 58.200 -0.087 0.000 0.919 114 S CB 0.344 63.512 63.200 -0.053 0.000 0.805 114 S HN 0.280 nan 8.310 nan 0.000 0.500 115 N N 0.423 118.969 118.700 -0.256 0.000 2.509 115 N HA 0.518 5.512 4.740 0.423 0.000 0.280 115 N C -1.416 173.656 175.510 -0.730 0.000 1.306 115 N CA -0.525 52.192 53.050 -0.555 0.000 0.782 115 N CB 1.195 39.216 38.487 -0.777 0.000 1.493 115 N HN 0.048 nan 8.380 nan 0.000 0.498 116 L N 0.679 121.328 121.223 -0.957 0.000 2.334 116 L HA 0.538 5.132 4.340 0.423 0.000 0.273 116 L C -1.260 175.064 176.870 -0.910 0.000 1.013 116 L CA -0.774 53.458 54.840 -1.014 0.000 0.816 116 L CB 0.890 42.182 42.059 -1.279 0.000 1.278 116 L HN 0.453 nan 8.230 nan 0.000 0.431 117 Y N 2.125 122.164 120.300 -0.436 0.000 2.354 117 Y HA 0.526 5.329 4.550 0.421 0.000 0.330 117 Y C -0.388 175.386 175.900 -0.210 0.000 1.011 117 Y CA -0.565 57.242 58.100 -0.487 0.000 1.099 117 Y CB 1.942 39.654 38.460 -1.247 0.000 1.179 117 Y HN 0.422 nan 8.280 nan 0.000 0.442 118 M N 4.142 123.763 119.600 0.034 0.000 2.125 118 M HA 0.520 5.254 4.480 0.423 0.000 0.321 118 M C -1.254 175.063 176.300 0.028 0.000 0.983 118 M CA -0.766 54.575 55.300 0.069 0.000 0.934 118 M CB 1.502 34.156 32.600 0.089 0.000 1.542 118 M HN 0.331 nan 8.290 nan 0.000 0.424 119 V N 5.310 125.243 119.914 0.032 0.000 2.383 119 V HA 0.482 4.856 4.120 0.423 0.000 0.275 119 V C -0.001 176.086 176.094 -0.013 0.000 1.036 119 V CA -0.252 62.035 62.300 -0.021 0.000 0.889 119 V CB 1.023 32.783 31.823 -0.104 0.000 0.985 119 V HN 0.887 nan 8.190 nan 0.000 0.459 120 M N 2.581 122.225 119.600 0.072 0.000 2.724 120 M HA 0.501 5.235 4.480 0.423 0.000 0.310 120 M C 0.078 176.532 176.300 0.256 0.000 1.217 120 M CA -0.619 54.747 55.300 0.109 0.000 0.894 120 M CB 1.807 34.475 32.600 0.113 0.000 1.719 120 M HN 0.563 nan 8.290 nan 0.000 0.479 121 E N 1.387 121.730 120.200 0.238 0.000 2.415 121 E HA -0.035 4.569 4.350 0.423 0.000 0.263 121 E C -1.663 175.098 176.600 0.269 0.000 0.995 121 E CA 0.013 56.589 56.400 0.294 0.000 0.915 121 E CB 0.629 30.430 29.700 0.168 0.000 0.951 121 E HN 0.509 nan 8.360 nan 0.000 0.449 122 Y N 4.637 125.033 120.300 0.160 0.000 2.359 122 Y HA 0.236 5.051 4.550 0.441 0.000 0.334 122 Y C -0.930 175.030 175.900 0.100 0.000 1.058 122 Y CA -0.625 57.548 58.100 0.123 0.000 1.244 122 Y CB 0.736 39.262 38.460 0.110 0.000 1.187 122 Y HN 0.166 nan 8.280 nan 0.000 0.510 123 V N 9.993 129.705 119.914 -0.337 0.000 2.304 123 V HA 0.246 4.620 4.120 0.423 0.000 0.269 123 V C -1.793 174.007 176.094 -0.490 0.000 1.036 123 V CA -1.339 60.775 62.300 -0.311 0.000 0.840 123 V CB 0.957 32.765 31.823 -0.025 0.000 1.036 123 V HN 0.782 nan 8.190 nan 0.000 0.466 124 P HA 0.113 nan 4.420 nan 0.000 0.253 124 P C 1.186 178.311 177.300 -0.291 0.000 1.260 124 P CA 0.379 63.142 63.100 -0.563 0.000 0.800 124 P CB 0.585 31.880 31.700 -0.676 0.000 1.162 125 G N -0.421 108.216 108.800 -0.272 0.000 2.777 125 G HA2 0.375 4.589 3.960 0.423 0.000 0.211 125 G HA3 0.375 4.589 3.960 0.423 0.000 0.211 125 G C 0.789 175.626 174.900 -0.104 0.000 1.149 125 G CA 0.432 45.425 45.100 -0.179 0.000 0.785 125 G HN 0.589 nan 8.290 nan 0.000 0.536 126 G N -0.273 108.235 108.800 -0.487 0.000 2.710 126 G HA2 -0.121 4.093 3.960 0.423 0.000 0.668 126 G HA3 -0.121 4.093 3.960 0.423 0.000 0.668 126 G C -0.688 174.110 174.900 -0.169 0.000 1.320 126 G CA -0.627 44.032 45.100 -0.735 0.000 0.860 126 G HN 0.398 nan 8.290 nan 0.000 0.538 127 E N 0.057 120.216 120.200 -0.069 0.000 2.227 127 E HA 0.421 5.025 4.350 0.423 0.000 0.282 127 E C 1.691 178.414 176.600 0.204 0.000 1.015 127 E CA -0.236 56.244 56.400 0.133 0.000 0.823 127 E CB 1.417 31.239 29.700 0.203 0.000 1.081 127 E HN 0.592 nan 8.360 nan 0.000 0.396 128 M N 3.537 123.271 119.600 0.223 0.000 2.190 128 M HA -0.315 4.419 4.480 0.423 0.000 0.252 128 M C 1.782 178.208 176.300 0.209 0.000 1.076 128 M CA 1.945 57.383 55.300 0.231 0.000 1.079 128 M CB -0.235 32.400 32.600 0.057 0.000 1.303 128 M HN 0.769 nan 8.290 nan 0.000 0.412 129 F N 0.687 120.666 119.950 0.048 0.000 2.063 129 F HA -0.339 4.438 4.527 0.417 0.000 0.298 129 F C 2.171 177.959 175.800 -0.020 0.000 1.105 129 F CA 2.553 60.559 58.000 0.011 0.000 1.215 129 F CB -0.751 38.262 39.000 0.022 0.000 0.972 129 F HN 0.232 nan 8.300 nan 0.000 0.483 130 S N -0.316 115.385 115.700 0.002 0.000 2.368 130 S HA -0.219 4.505 4.470 0.423 0.000 0.225 130 S C 1.820 176.252 174.600 -0.280 0.000 1.030 130 S CA 1.283 59.375 58.200 -0.180 0.000 0.999 130 S CB -0.754 62.360 63.200 -0.143 0.000 0.844 130 S HN 0.558 nan 8.310 nan 0.000 0.459 131 H N 0.784 119.832 119.070 -0.037 0.000 2.293 131 H HA 0.003 4.811 4.556 0.420 0.000 0.300 131 H C 2.301 177.541 175.328 -0.146 0.000 1.082 131 H CA 1.381 57.417 56.048 -0.020 0.000 1.308 131 H CB -0.841 29.001 29.762 0.133 0.000 1.375 131 H HN 0.232 nan 8.280 nan 0.000 0.495 132 L N 1.313 122.447 121.223 -0.149 0.000 2.042 132 L HA -0.167 4.427 4.340 0.423 0.000 0.210 132 L C 2.437 179.060 176.870 -0.411 0.000 1.076 132 L CA 1.488 56.015 54.840 -0.521 0.000 0.749 132 L CB -0.273 41.416 42.059 -0.618 0.000 0.893 132 L HN -0.006 nan 8.230 nan 0.000 0.432 133 R N -0.529 119.698 120.500 -0.454 0.000 2.075 133 R HA -0.118 4.476 4.340 0.423 0.000 0.232 133 R C 2.374 178.531 176.300 -0.238 0.000 1.126 133 R CA 1.368 57.230 56.100 -0.396 0.000 0.963 133 R CB -0.713 29.247 30.300 -0.566 0.000 0.858 133 R HN 0.453 nan 8.270 nan 0.000 0.435 134 R N 0.581 120.966 120.500 -0.192 0.000 2.075 134 R HA -0.041 4.553 4.340 0.423 0.000 0.230 134 R C 2.371 178.622 176.300 -0.081 0.000 1.140 134 R CA 1.559 57.598 56.100 -0.102 0.000 0.928 134 R CB -0.313 29.957 30.300 -0.050 0.000 0.834 134 R HN 0.118 nan 8.270 nan 0.000 0.429 135 I N -0.862 119.661 120.570 -0.078 0.000 2.394 135 I HA -0.112 4.312 4.170 0.423 0.000 0.251 135 I C 1.799 177.866 176.117 -0.083 0.000 1.136 135 I CA 1.260 62.526 61.300 -0.056 0.000 1.425 135 I CB -0.056 37.936 38.000 -0.013 0.000 1.079 135 I HN 0.709 nan 8.210 nan 0.000 0.425 136 G N 1.247 109.961 108.800 -0.143 0.000 3.047 136 G HA2 -0.204 4.010 3.960 0.423 0.000 0.203 136 G HA3 -0.204 4.010 3.960 0.423 0.000 0.203 136 G C 0.445 175.237 174.900 -0.181 0.000 1.444 136 G CA 0.037 45.061 45.100 -0.127 0.000 1.020 136 G HN 0.474 nan 8.290 nan 0.000 0.563 137 R N -0.893 119.498 120.500 -0.182 0.000 2.716 137 R HA 0.688 5.282 4.340 0.423 0.000 0.271 137 R C -1.684 174.560 176.300 -0.094 0.000 1.028 137 R CA -0.951 55.012 56.100 -0.228 0.000 0.883 137 R CB 0.478 30.730 30.300 -0.081 0.000 1.250 137 R HN 0.279 nan 8.270 nan 0.000 0.465 138 F N 1.272 121.171 119.950 -0.085 0.000 2.421 138 F HA 0.368 5.148 4.527 0.422 0.000 0.337 138 F C 0.897 176.678 175.800 -0.032 0.000 1.105 138 F CA -1.073 56.847 58.000 -0.133 0.000 1.049 138 F CB 1.964 40.795 39.000 -0.280 0.000 1.139 138 F HN 0.690 nan 8.300 nan 0.000 0.479 139 S N 1.926 117.755 115.700 0.214 0.000 2.558 139 S HA 0.030 4.754 4.470 0.423 0.000 0.288 139 S C 0.941 175.617 174.600 0.127 0.000 1.318 139 S CA -0.420 57.857 58.200 0.128 0.000 1.056 139 S CB 0.476 63.722 63.200 0.077 0.000 0.853 139 S HN 0.696 nan 8.310 nan 0.000 0.505 140 E N 2.619 122.882 120.200 0.104 0.000 2.085 140 E HA -0.117 4.487 4.350 0.423 0.000 0.194 140 E C -0.851 175.778 176.600 0.048 0.000 0.994 140 E CA 1.296 57.796 56.400 0.167 0.000 0.801 140 E CB -1.495 28.350 29.700 0.241 0.000 0.743 140 E HN 0.601 nan 8.360 nan 0.000 0.453 141 P HA -0.199 nan 4.420 nan 0.000 0.216 141 P C 1.228 178.453 177.300 -0.125 0.000 1.153 141 P CA 1.356 64.346 63.100 -0.183 0.000 0.858 141 P CB -0.109 31.487 31.700 -0.174 0.000 0.789 142 H N -0.768 118.179 119.070 -0.205 0.000 2.353 142 H HA -0.050 4.756 4.556 0.417 0.000 0.300 142 H C 1.749 176.930 175.328 -0.245 0.000 1.090 142 H CA 1.062 56.918 56.048 -0.321 0.000 1.327 142 H CB -0.078 29.486 29.762 -0.331 0.000 1.383 142 H HN 0.014 nan 8.280 nan 0.000 0.508 143 A N 0.745 123.629 122.820 0.107 0.000 2.119 143 A HA -0.080 4.494 4.320 0.423 0.000 0.216 143 A C 2.300 180.071 177.584 0.312 0.000 1.152 143 A CA 0.875 53.065 52.037 0.255 0.000 0.708 143 A CB -0.402 18.775 19.000 0.295 0.000 0.805 143 A HN 0.467 nan 8.150 nan 0.000 0.460 144 R N -1.658 118.920 120.500 0.130 0.000 2.119 144 R HA -0.042 4.552 4.340 0.423 0.000 0.222 144 R C 1.777 178.050 176.300 -0.044 0.000 1.088 144 R CA 1.290 57.306 56.100 -0.139 0.000 0.984 144 R CB -0.359 29.460 30.300 -0.802 0.000 0.884 144 R HN 0.441 nan 8.270 nan 0.000 0.447 145 F N 0.431 120.216 119.950 -0.275 0.000 2.146 145 F HA -0.129 4.665 4.527 0.446 0.000 0.298 145 F C 1.134 176.754 175.800 -0.299 0.000 1.096 145 F CA 1.292 59.060 58.000 -0.388 0.000 1.275 145 F CB -0.259 38.387 39.000 -0.590 0.000 1.008 145 F HN -0.044 nan 8.300 nan 0.000 0.480 146 Y N 0.307 120.545 120.300 -0.104 0.000 2.153 146 Y HA 0.064 4.856 4.550 0.403 0.000 0.289 146 Y C 2.704 178.556 175.900 -0.079 0.000 1.127 146 Y CA 0.814 58.807 58.100 -0.179 0.000 1.131 146 Y CB -1.626 36.830 38.460 -0.007 0.000 0.995 146 Y HN 0.103 nan 8.280 nan 0.000 0.505 147 A N 0.524 123.504 122.820 0.266 0.000 1.927 147 A HA -0.263 4.311 4.320 0.423 0.000 0.220 147 A C 2.469 180.267 177.584 0.357 0.000 1.185 147 A CA 2.513 54.756 52.037 0.344 0.000 0.639 147 A CB -1.360 17.952 19.000 0.521 0.000 0.820 147 A HN 0.430 nan 8.150 nan 0.000 0.451 148 A N -1.060 121.960 122.820 0.333 0.000 2.019 148 A HA -0.179 4.395 4.320 0.423 0.000 0.219 148 A C 2.051 179.747 177.584 0.185 0.000 1.164 148 A CA 1.616 53.824 52.037 0.286 0.000 0.644 148 A CB -0.471 18.469 19.000 -0.100 0.000 0.805 148 A HN 0.705 nan 8.150 nan 0.000 0.449 149 Q N -0.832 118.892 119.800 -0.127 0.000 2.245 149 Q HA 0.002 4.596 4.340 0.423 0.000 0.201 149 Q C 1.567 177.509 176.000 -0.097 0.000 0.955 149 Q CA 0.682 56.284 55.803 -0.334 0.000 0.870 149 Q CB -0.064 28.110 28.738 -0.939 0.000 0.945 149 Q HN 0.558 nan 8.270 nan 0.000 0.461 150 I N -0.162 120.357 120.570 -0.085 0.000 2.500 150 I HA -0.141 4.283 4.170 0.423 0.000 0.252 150 I C 2.116 178.102 176.117 -0.219 0.000 1.142 150 I CA 0.754 61.897 61.300 -0.261 0.000 1.451 150 I CB -0.882 36.922 38.000 -0.327 0.000 1.093 150 I HN 0.020 nan 8.210 nan 0.000 0.430 151 V N 0.925 120.902 119.914 0.105 0.000 2.261 151 V HA -0.256 4.118 4.120 0.423 0.000 0.246 151 V C 2.577 178.812 176.094 0.235 0.000 1.047 151 V CA 1.620 64.075 62.300 0.258 0.000 1.015 151 V CB -0.624 31.300 31.823 0.169 0.000 0.642 151 V HN 0.282 nan 8.190 nan 0.000 0.446 152 L N -0.476 120.917 121.223 0.283 0.000 2.056 152 L HA -0.157 4.436 4.340 0.423 0.000 0.207 152 L C 2.670 179.767 176.870 0.377 0.000 1.078 152 L CA 1.907 56.973 54.840 0.378 0.000 0.749 152 L CB -0.798 41.629 42.059 0.612 0.000 0.901 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 T N -0.445 114.334 114.554 0.375 0.000 2.674 153 T HA -0.155 4.449 4.350 0.423 0.000 0.265 153 T C 1.676 176.422 174.700 0.076 0.000 1.039 153 T CA 1.258 63.459 62.100 0.168 0.000 1.150 153 T CB -0.260 68.742 68.868 0.223 0.000 0.864 153 T HN 0.064 nan 8.240 nan 0.000 0.427 154 F N 1.620 121.471 119.950 -0.165 0.000 2.202 154 F HA -0.022 4.766 4.527 0.436 0.000 0.301 154 F C 2.458 178.017 175.800 -0.401 0.000 1.082 154 F CA 0.608 58.299 58.000 -0.514 0.000 1.313 154 F CB -1.053 37.459 39.000 -0.814 0.000 1.024 154 F HN 0.344 nan 8.300 nan 0.000 0.495 155 E N -0.794 119.502 120.200 0.160 0.000 2.153 155 E HA -0.275 4.329 4.350 0.423 0.000 0.194 155 E C 2.227 178.861 176.600 0.055 0.000 0.988 155 E CA 1.111 57.600 56.400 0.149 0.000 0.811 155 E CB -0.431 29.349 29.700 0.134 0.000 0.746 155 E HN 0.430 nan 8.360 nan 0.000 0.466 156 Y N 1.019 121.217 120.300 -0.170 0.000 2.114 156 Y HA -0.133 4.685 4.550 0.446 0.000 0.284 156 Y C 1.941 177.696 175.900 -0.241 0.000 1.119 156 Y CA 1.705 59.623 58.100 -0.302 0.000 1.108 156 Y CB -0.450 37.443 38.460 -0.945 0.000 0.995 156 Y HN -0.011 nan 8.280 nan 0.000 0.491 157 L N -0.427 120.640 121.223 -0.261 0.000 1.990 157 L HA -0.338 4.256 4.340 0.423 0.000 0.213 157 L C 2.576 179.325 176.870 -0.202 0.000 1.072 157 L CA 1.811 56.487 54.840 -0.274 0.000 0.755 157 L CB -1.019 41.000 42.059 -0.065 0.000 0.889 157 L HN 0.345 nan 8.230 nan 0.000 0.432 158 H N -0.372 118.580 119.070 -0.197 0.000 2.387 158 H HA -0.141 4.673 4.556 0.431 0.000 0.299 158 H C 2.591 177.809 175.328 -0.183 0.000 1.099 158 H CA 1.513 57.460 56.048 -0.168 0.000 1.315 158 H CB -0.604 29.124 29.762 -0.057 0.000 1.380 158 H HN 0.425 nan 8.280 nan 0.000 0.513 159 S N 0.075 115.730 115.700 -0.075 0.000 2.507 159 S HA -0.051 4.673 4.470 0.423 0.000 0.235 159 S C 1.503 175.953 174.600 -0.250 0.000 0.988 159 S CA 0.480 58.602 58.200 -0.128 0.000 0.944 159 S CB -0.160 62.981 63.200 -0.098 0.000 0.762 159 S HN 0.087 nan 8.310 nan 0.000 0.526 160 L N 1.932 122.901 121.223 -0.424 0.000 2.628 160 L HA 0.347 4.941 4.340 0.423 0.000 0.229 160 L C 0.276 176.881 176.870 -0.442 0.000 1.137 160 L CA 0.232 54.720 54.840 -0.585 0.000 0.909 160 L CB -1.189 40.167 42.059 -1.172 0.000 1.137 160 L HN 0.271 nan 8.230 nan 0.000 0.470 161 D N -0.226 120.011 120.400 -0.272 0.000 2.907 161 D HA -0.208 4.686 4.640 0.423 0.000 0.226 161 D C 0.034 176.212 176.300 -0.204 0.000 1.141 161 D CA 0.499 54.378 54.000 -0.201 0.000 0.779 161 D CB -1.215 39.485 40.800 -0.166 0.000 1.095 161 D HN 0.267 nan 8.370 nan 0.000 0.430 162 L N 0.682 121.785 121.223 -0.200 0.000 2.309 162 L HA 0.560 5.154 4.340 0.423 0.000 0.282 162 L C 0.755 177.598 176.870 -0.045 0.000 1.036 162 L CA -0.691 54.077 54.840 -0.121 0.000 0.806 162 L CB 1.680 43.667 42.059 -0.119 0.000 1.220 162 L HN -0.095 nan 8.230 nan 0.000 0.429 163 I N 1.702 122.242 120.570 -0.049 0.000 2.377 163 I HA 0.115 4.539 4.170 0.423 0.000 0.293 163 I C 0.021 176.144 176.117 0.010 0.000 0.987 163 I CA -0.431 60.828 61.300 -0.067 0.000 1.185 163 I CB 2.051 39.996 38.000 -0.091 0.000 1.341 163 I HN 0.620 nan 8.210 nan 0.000 0.455 164 Y N 6.053 126.240 120.300 -0.188 0.000 2.231 164 Y HA 0.019 4.837 4.550 0.446 0.000 0.294 164 Y C 1.562 177.409 175.900 -0.088 0.000 1.120 164 Y CA 1.070 59.062 58.100 -0.179 0.000 1.141 164 Y CB 0.190 38.519 38.460 -0.219 0.000 1.022 164 Y HN 0.526 nan 8.280 nan 0.000 0.523 165 R N -0.324 120.097 120.500 -0.133 0.000 4.016 165 R HA -0.258 4.336 4.340 0.423 0.000 0.385 165 R C -0.585 175.585 176.300 -0.217 0.000 1.158 165 R CA 1.271 57.276 56.100 -0.159 0.000 1.117 165 R CB -2.063 28.155 30.300 -0.137 0.000 1.635 165 R HN 0.408 nan 8.270 nan 0.000 0.560 166 D N 0.141 120.325 120.400 -0.359 0.000 3.100 166 D HA 0.184 5.078 4.640 0.423 0.000 0.350 166 D C -0.999 175.260 176.300 -0.069 0.000 1.310 166 D CA -0.420 53.456 54.000 -0.208 0.000 0.741 166 D CB 0.382 41.111 40.800 -0.119 0.000 1.248 166 D HN 0.090 nan 8.370 nan 0.000 0.527 167 L N 1.997 123.316 121.223 0.160 0.000 2.349 167 L HA 0.558 5.152 4.340 0.423 0.000 0.275 167 L C -0.511 176.218 176.870 -0.235 0.000 1.115 167 L CA 0.536 55.531 54.840 0.259 0.000 0.820 167 L CB 0.178 42.519 42.059 0.470 0.000 1.135 167 L HN 0.262 nan 8.230 nan 0.000 0.445 168 K N 2.147 122.401 120.400 -0.244 0.000 2.894 168 K HA 0.251 4.825 4.320 0.423 0.000 0.293 168 K C -2.793 173.758 176.600 -0.081 0.000 1.091 168 K CA -1.101 54.887 56.287 -0.497 0.000 0.865 168 K CB -0.085 31.989 32.500 -0.709 0.000 1.441 168 K HN 0.066 nan 8.250 nan 0.000 0.361 169 P HA -0.162 nan 4.420 nan 0.000 0.221 169 P C 0.278 177.685 177.300 0.179 0.000 1.145 169 P CA 1.282 64.474 63.100 0.152 0.000 0.795 169 P CB 0.146 31.994 31.700 0.246 0.000 0.775 170 E N -0.971 119.293 120.200 0.107 0.000 2.347 170 E HA -0.057 4.547 4.350 0.423 0.000 0.196 170 E C 0.721 177.360 176.600 0.066 0.000 1.008 170 E CA 0.680 57.097 56.400 0.028 0.000 0.852 170 E CB -0.453 29.145 29.700 -0.169 0.000 0.783 170 E HN 0.284 nan 8.360 nan 0.000 0.505 171 N N -0.120 118.629 118.700 0.081 0.000 2.282 171 N HA 0.154 5.148 4.740 0.423 0.000 0.240 171 N C -0.788 174.813 175.510 0.152 0.000 1.182 171 N CA 0.078 53.206 53.050 0.129 0.000 0.874 171 N CB 0.867 39.443 38.487 0.149 0.000 1.126 171 N HN 0.059 nan 8.380 nan 0.000 0.516 172 L N 1.466 122.762 121.223 0.122 0.000 2.345 172 L HA 0.431 5.025 4.340 0.423 0.000 0.274 172 L C -0.702 176.225 176.870 0.096 0.000 0.999 172 L CA -0.429 54.466 54.840 0.092 0.000 0.849 172 L CB 1.734 43.812 42.059 0.031 0.000 1.220 172 L HN -0.159 nan 8.230 nan 0.000 0.422 173 L N 4.353 125.649 121.223 0.120 0.000 2.325 173 L HA 0.499 5.093 4.340 0.423 0.000 0.279 173 L C 0.040 176.967 176.870 0.096 0.000 1.054 173 L CA -0.594 54.322 54.840 0.127 0.000 0.804 173 L CB 2.259 44.415 42.059 0.161 0.000 1.200 173 L HN 0.413 nan 8.230 nan 0.000 0.436 174 I N 2.451 123.069 120.570 0.080 0.000 2.315 174 I HA 0.170 4.594 4.170 0.423 0.000 0.291 174 I C 0.257 176.377 176.117 0.005 0.000 1.006 174 I CA -0.637 60.706 61.300 0.072 0.000 1.265 174 I CB 1.168 39.216 38.000 0.080 0.000 1.387 174 I HN 0.531 nan 8.210 nan 0.000 0.475 175 D N 5.200 125.619 120.400 0.032 0.000 2.478 175 D HA 0.131 5.025 4.640 0.423 0.000 0.269 175 D C 0.609 176.857 176.300 -0.088 0.000 1.232 175 D CA -0.359 53.615 54.000 -0.043 0.000 1.059 175 D CB 0.590 41.403 40.800 0.022 0.000 1.104 175 D HN 0.489 nan 8.370 nan 0.000 0.566 176 Q N -1.223 118.500 119.800 -0.127 0.000 2.297 176 Q HA -0.092 4.502 4.340 0.423 0.000 0.204 176 Q C 1.514 177.530 176.000 0.027 0.000 0.962 176 Q CA 0.936 56.689 55.803 -0.083 0.000 0.879 176 Q CB -0.115 28.647 28.738 0.039 0.000 0.947 176 Q HN 0.530 nan 8.270 nan 0.000 0.462 177 Q N -0.422 119.419 119.800 0.069 0.000 2.360 177 Q HA 0.101 4.695 4.340 0.423 0.000 0.202 177 Q C 0.540 176.686 176.000 0.244 0.000 0.915 177 Q CA 0.409 56.290 55.803 0.129 0.000 0.943 177 Q CB 0.800 29.598 28.738 0.099 0.000 1.064 177 Q HN 0.563 nan 8.270 nan 0.000 0.511 178 G N 0.324 109.228 108.800 0.173 0.000 2.136 178 G HA2 -0.278 3.936 3.960 0.423 0.000 0.242 178 G HA3 -0.278 3.936 3.960 0.423 0.000 0.242 178 G C -0.293 174.822 174.900 0.358 0.000 0.989 178 G CA 0.034 45.225 45.100 0.152 0.000 0.682 178 G HN 0.253 nan 8.290 nan 0.000 0.522 179 Y N -0.868 119.561 120.300 0.215 0.000 2.612 179 Y HA 0.787 5.561 4.550 0.373 0.000 0.334 179 Y C 1.147 177.126 175.900 0.133 0.000 1.227 179 Y CA -1.285 56.928 58.100 0.188 0.000 1.356 179 Y CB 0.756 39.302 38.460 0.143 0.000 1.534 179 Y HN 0.100 nan 8.280 nan 0.000 0.576 180 I N 1.240 121.956 120.570 0.243 0.000 2.460 180 I HA 0.267 4.691 4.170 0.423 0.000 0.298 180 I C -0.988 175.268 176.117 0.231 0.000 0.989 180 I CA -0.806 60.580 61.300 0.143 0.000 1.173 180 I CB 1.229 39.228 38.000 -0.002 0.000 1.338 180 I HN 0.320 nan 8.210 nan 0.000 0.456 181 Q N 5.720 125.633 119.800 0.188 0.000 2.327 181 Q HA 0.373 4.967 4.340 0.423 0.000 0.270 181 Q C -0.870 175.255 176.000 0.209 0.000 1.022 181 Q CA -0.687 55.244 55.803 0.212 0.000 0.773 181 Q CB 2.243 31.082 28.738 0.168 0.000 1.251 181 Q HN 0.334 nan 8.270 nan 0.000 0.457 182 V N 2.493 122.554 119.914 0.246 0.000 2.555 182 V HA 0.300 4.674 4.120 0.423 0.000 0.286 182 V C 0.827 177.168 176.094 0.411 0.000 1.044 182 V CA 0.251 62.702 62.300 0.251 0.000 1.026 182 V CB 1.191 33.098 31.823 0.140 0.000 0.981 182 V HN 0.800 nan 8.190 nan 0.000 0.480 183 T N 1.918 116.704 114.554 0.387 0.000 2.762 183 T HA 0.449 5.053 4.350 0.423 0.000 0.272 183 T C -0.891 174.099 174.700 0.483 0.000 0.982 183 T CA -0.257 62.100 62.100 0.428 0.000 1.013 183 T CB 0.994 70.026 68.868 0.273 0.000 1.309 183 T HN 0.829 nan 8.240 nan 0.000 0.572 184 D N 0.334 120.971 120.400 0.395 0.000 3.508 184 D HA -0.135 4.759 4.640 0.423 0.000 0.232 184 D C -0.795 175.652 176.300 0.245 0.000 1.131 184 D CA 0.530 54.685 54.000 0.259 0.000 1.040 184 D CB -1.279 39.591 40.800 0.117 0.000 0.879 184 D HN 0.362 nan 8.370 nan 0.000 0.407 185 F N 0.092 120.121 119.950 0.131 0.000 2.819 185 F HA 0.378 5.139 4.527 0.389 0.000 0.294 185 F C 2.054 177.867 175.800 0.021 0.000 1.166 185 F CA -0.144 57.938 58.000 0.136 0.000 1.374 185 F CB 0.497 39.631 39.000 0.223 0.000 0.956 185 F HN 0.379 nan 8.300 nan 0.000 0.509 186 G N -0.833 107.971 108.800 0.006 0.000 2.484 186 G HA2 -0.190 4.024 3.960 0.423 0.000 0.218 186 G HA3 -0.190 4.024 3.960 0.423 0.000 0.218 186 G C 0.996 175.641 174.900 -0.424 0.000 1.130 186 G CA 0.540 45.531 45.100 -0.182 0.000 0.784 186 G HN 0.303 nan 8.290 nan 0.000 0.543 187 F N 1.026 120.886 119.950 -0.150 0.000 2.654 187 F HA 0.583 5.362 4.527 0.420 0.000 0.303 187 F C 1.334 177.048 175.800 -0.144 0.000 1.099 187 F CA -1.326 56.523 58.000 -0.252 0.000 1.270 187 F CB 0.199 39.016 39.000 -0.305 0.000 1.024 187 F HN 0.116 nan 8.300 nan 0.000 0.548 188 A N 1.393 124.261 122.820 0.080 0.000 2.445 188 A HA 0.470 5.044 4.320 0.423 0.000 0.242 188 A C 0.258 177.962 177.584 0.199 0.000 1.075 188 A CA 0.008 52.130 52.037 0.141 0.000 0.777 188 A CB 0.357 19.534 19.000 0.295 0.000 1.013 188 A HN 0.288 nan 8.150 nan 0.000 0.493 189 K N 1.510 122.003 120.400 0.156 0.000 2.571 189 K HA 0.258 4.832 4.320 0.423 0.000 0.252 189 K C -1.043 175.597 176.600 0.066 0.000 0.956 189 K CA -0.538 55.841 56.287 0.153 0.000 0.822 189 K CB 1.461 34.048 32.500 0.145 0.000 1.286 189 K HN 0.806 nan 8.250 nan 0.000 0.439 190 R N 3.532 124.064 120.500 0.052 0.000 2.210 190 R HA 0.329 4.923 4.340 0.423 0.000 0.338 190 R C -0.986 175.299 176.300 -0.025 0.000 1.062 190 R CA -0.290 55.766 56.100 -0.072 0.000 0.902 190 R CB 0.444 30.579 30.300 -0.273 0.000 1.050 190 R HN 0.352 nan 8.270 nan 0.000 0.461 191 V N 2.430 122.305 119.914 -0.065 0.000 2.711 191 V HA 0.371 4.745 4.120 0.423 0.000 0.304 191 V C -0.723 175.317 176.094 -0.090 0.000 1.097 191 V CA -1.244 61.020 62.300 -0.060 0.000 0.906 191 V CB 1.830 33.599 31.823 -0.090 0.000 1.015 191 V HN 0.635 nan 8.190 nan 0.000 0.427 192 K N 3.281 123.642 120.400 -0.065 0.000 2.227 192 K HA 0.736 5.310 4.320 0.423 0.000 0.280 192 K C 0.696 177.251 176.600 -0.076 0.000 1.041 192 K CA 0.364 56.609 56.287 -0.069 0.000 0.905 192 K CB 1.514 33.989 32.500 -0.041 0.000 1.068 192 K HN 1.462 nan 8.250 nan 0.000 0.470 193 G N 2.486 111.223 108.800 -0.104 0.000 2.482 193 G HA2 -0.222 3.991 3.960 0.423 0.000 0.214 193 G HA3 -0.222 3.991 3.960 0.423 0.000 0.214 193 G C -0.923 173.840 174.900 -0.229 0.000 1.271 193 G CA -0.827 44.196 45.100 -0.127 0.000 0.944 193 G HN 0.578 nan 8.290 nan 0.000 0.568 194 R N -0.346 119.956 120.500 -0.329 0.000 2.536 194 R HA 0.705 5.299 4.340 0.423 0.000 0.279 194 R C -0.152 175.653 176.300 -0.825 0.000 1.001 194 R CA 0.140 55.847 56.100 -0.654 0.000 1.027 194 R CB 1.674 31.453 30.300 -0.868 0.000 1.096 194 R HN 0.702 nan 8.270 nan 0.000 0.502 195 T N 0.712 114.641 114.554 -1.042 0.000 2.906 195 T HA 0.537 5.141 4.350 0.423 0.000 0.295 195 T C -1.226 172.827 174.700 -1.079 0.000 1.075 195 T CA -0.598 61.025 62.100 -0.796 0.000 1.005 195 T CB 0.840 69.419 68.868 -0.482 0.000 1.136 195 T HN 0.453 nan 8.240 nan 0.000 0.498 199 C N 0.367 119.549 119.300 -0.196 0.000 3.173 199 C HA 1.069 5.783 4.460 0.423 0.000 0.310 199 C C 0.423 175.079 174.990 -0.556 0.000 1.306 199 C CA 0.092 58.814 59.018 -0.494 0.000 1.426 199 C CB 1.031 28.216 27.740 -0.926 0.000 1.800 199 C HN 1.232 nan 8.230 nan 0.000 0.470 200 G N 0.826 109.230 108.800 -0.660 0.000 2.315 200 G HA2 0.436 4.650 3.960 0.423 0.000 0.296 200 G HA3 0.436 4.650 3.960 0.423 0.000 0.296 200 G C -1.021 173.795 174.900 -0.141 0.000 1.289 200 G CA -0.119 44.762 45.100 -0.365 0.000 0.996 200 G HN 1.138 nan 8.290 nan 0.000 0.487 201 T N 2.432 116.985 114.554 -0.002 0.000 2.824 201 T HA 0.586 5.190 4.350 0.423 0.000 0.280 201 T C -1.353 173.446 174.700 0.166 0.000 0.995 201 T CA -0.761 61.390 62.100 0.085 0.000 1.009 201 T CB 2.189 71.112 68.868 0.093 0.000 0.955 201 T HN 0.260 nan 8.240 nan 0.000 0.452 202 P HA -0.151 nan 4.420 nan 0.000 0.217 202 P C 0.970 178.394 177.300 0.205 0.000 1.158 202 P CA 1.241 64.448 63.100 0.178 0.000 0.887 202 P CB 0.216 31.936 31.700 0.033 0.000 0.792 203 E N -3.139 117.209 120.200 0.247 0.000 2.516 203 E HA -0.106 4.498 4.350 0.423 0.000 0.199 203 E C 0.741 177.440 176.600 0.165 0.000 1.069 203 E CA 0.676 57.220 56.400 0.241 0.000 0.876 203 E CB -0.400 29.449 29.700 0.249 0.000 0.843 203 E HN 0.453 nan 8.360 nan 0.000 0.530 204 Y N -0.860 119.575 120.300 0.224 0.000 2.527 204 Y HA 0.251 5.057 4.550 0.427 0.000 0.247 204 Y C 0.103 176.152 175.900 0.248 0.000 1.138 204 Y CA -0.403 57.860 58.100 0.272 0.000 1.228 204 Y CB 0.721 39.296 38.460 0.192 0.000 1.252 204 Y HN -0.117 nan 8.280 nan 0.000 0.531 205 L N 1.292 122.637 121.223 0.203 0.000 2.410 205 L HA 0.334 4.928 4.340 0.423 0.000 0.273 205 L C 0.732 177.377 176.870 -0.375 0.000 1.144 205 L CA -0.631 54.172 54.840 -0.062 0.000 0.863 205 L CB 0.457 42.468 42.059 -0.080 0.000 1.140 205 L HN 0.097 nan 8.230 nan 0.000 0.463 206 A N 6.048 128.486 122.820 -0.635 0.000 2.445 206 A HA 0.281 4.855 4.320 0.423 0.000 0.242 206 A C -1.471 175.618 177.584 -0.825 0.000 1.075 206 A CA -1.041 50.298 52.037 -1.163 0.000 0.777 206 A CB 0.021 18.577 19.000 -0.740 0.000 1.013 206 A HN 0.613 nan 8.150 nan 0.000 0.493 207 P HA -0.183 nan 4.420 nan 0.000 0.220 207 P C 1.261 178.336 177.300 -0.375 0.000 1.148 207 P CA 1.503 64.281 63.100 -0.536 0.000 0.803 207 P CB 0.050 31.461 31.700 -0.482 0.000 0.782 208 E N 0.358 120.342 120.200 -0.359 0.000 2.160 208 E HA -0.167 4.437 4.350 0.423 0.000 0.195 208 E C 1.933 178.399 176.600 -0.223 0.000 0.991 208 E CA 1.181 57.446 56.400 -0.224 0.000 0.810 208 E CB -1.221 28.388 29.700 -0.152 0.000 0.742 208 E HN 0.274 nan 8.360 nan 0.000 0.466 209 I N 1.173 121.509 120.570 -0.390 0.000 2.163 209 I HA -0.245 4.179 4.170 0.423 0.000 0.240 209 I C 2.760 178.716 176.117 -0.269 0.000 1.081 209 I CA 0.978 62.026 61.300 -0.420 0.000 1.353 209 I CB -0.329 37.285 38.000 -0.643 0.000 1.054 209 I HN -0.014 nan 8.210 nan 0.000 0.407 210 I N 0.620 120.995 120.570 -0.326 0.000 2.181 210 I HA -0.326 4.098 4.170 0.423 0.000 0.247 210 I C 1.940 177.918 176.117 -0.232 0.000 1.081 210 I CA 1.723 62.820 61.300 -0.340 0.000 1.340 210 I CB -0.248 37.544 38.000 -0.348 0.000 1.036 210 I HN 0.230 nan 8.210 nan 0.000 0.417 211 L N 0.249 121.368 121.223 -0.173 0.000 2.627 211 L HA 0.117 4.711 4.340 0.423 0.000 0.232 211 L C 0.651 177.497 176.870 -0.039 0.000 1.150 211 L CA -0.104 54.673 54.840 -0.105 0.000 0.917 211 L CB -0.310 41.691 42.059 -0.096 0.000 1.104 211 L HN 0.182 nan 8.230 nan 0.000 0.445 212 S N -0.257 115.435 115.700 -0.014 0.000 3.628 212 S HA -0.211 4.513 4.470 0.423 0.000 0.373 212 S C 1.045 175.743 174.600 0.164 0.000 0.968 212 S CA 0.695 58.946 58.200 0.085 0.000 1.215 212 S CB -1.293 61.937 63.200 0.050 0.000 0.912 212 S HN 0.543 nan 8.310 nan 0.000 0.495 213 K N 0.662 121.154 120.400 0.154 0.000 2.370 213 K HA 0.343 4.917 4.320 0.423 0.000 0.194 213 K C 1.119 177.795 176.600 0.127 0.000 1.070 213 K CA 0.514 56.880 56.287 0.131 0.000 0.998 213 K CB 0.640 33.163 32.500 0.038 0.000 0.911 213 K HN 0.937 nan 8.250 nan 0.000 0.533 214 G N 1.710 110.511 108.800 0.002 0.000 2.862 214 G HA2 -0.236 3.978 3.960 0.423 0.000 0.686 214 G HA3 -0.236 3.978 3.960 0.423 0.000 0.686 214 G C -0.796 173.886 174.900 -0.363 0.000 1.134 214 G CA -0.197 44.454 45.100 -0.748 0.000 0.791 214 G HN 0.295 nan 8.290 nan 0.000 0.592 215 Y N -0.117 119.877 120.300 -0.511 0.000 2.764 215 Y HA 0.845 5.648 4.550 0.421 0.000 0.331 215 Y C -0.217 175.507 175.900 -0.294 0.000 1.280 215 Y CA -0.808 57.103 58.100 -0.316 0.000 1.065 215 Y CB 0.797 39.110 38.460 -0.244 0.000 1.319 215 Y HN 1.222 nan 8.280 nan 0.000 0.453 216 N N -1.670 117.053 118.700 0.039 0.000 3.574 216 N HA 0.212 5.206 4.740 0.423 0.000 0.340 216 N C 0.033 175.500 175.510 -0.071 0.000 1.650 216 N CA -0.472 52.526 53.050 -0.086 0.000 0.762 216 N CB 0.423 38.830 38.487 -0.134 0.000 2.206 216 N HN 0.370 nan 8.380 nan 0.000 0.621 217 K N -0.717 119.550 120.400 -0.222 0.000 2.242 217 K HA -0.067 4.507 4.320 0.423 0.000 0.206 217 K C 1.974 178.419 176.600 -0.259 0.000 1.045 217 K CA 1.527 57.533 56.287 -0.468 0.000 0.930 217 K CB -1.657 30.437 32.500 -0.676 0.000 0.726 217 K HN 0.645 nan 8.250 nan 0.000 0.462 218 A N 1.374 124.191 122.820 -0.006 0.000 1.978 218 A HA -0.131 4.443 4.320 0.423 0.000 0.220 218 A C 2.497 180.183 177.584 0.170 0.000 1.170 218 A CA 1.830 53.982 52.037 0.192 0.000 0.636 218 A CB -0.990 18.116 19.000 0.178 0.000 0.810 218 A HN 0.485 nan 8.150 nan 0.000 0.448 219 V N -1.924 118.017 119.914 0.045 0.000 2.490 219 V HA -0.225 4.149 4.120 0.423 0.000 0.250 219 V C 1.726 177.873 176.094 0.089 0.000 1.061 219 V CA 2.358 64.677 62.300 0.033 0.000 1.064 219 V CB -0.879 30.853 31.823 -0.151 0.000 0.670 219 V HN 0.415 nan 8.190 nan 0.000 0.461 220 D N -0.006 120.328 120.400 -0.111 0.000 2.144 220 D HA -0.155 4.739 4.640 0.423 0.000 0.199 220 D C 1.853 178.112 176.300 -0.068 0.000 0.984 220 D CA 1.901 55.723 54.000 -0.297 0.000 0.834 220 D CB -0.341 39.886 40.800 -0.955 0.000 0.955 220 D HN 0.745 nan 8.370 nan 0.000 0.465 221 W N 0.627 122.111 121.300 0.307 0.000 2.363 221 W HA -0.117 4.796 4.660 0.422 0.000 0.296 221 W C 2.438 179.150 176.519 0.321 0.000 1.212 221 W CA -0.205 57.346 57.345 0.344 0.000 1.260 221 W CB -0.479 29.156 29.460 0.292 0.000 1.131 221 W HN 0.080 nan 8.180 nan 0.000 0.530 222 W N 1.438 122.935 121.300 0.328 0.000 2.355 222 W HA -0.212 4.700 4.660 0.421 0.000 0.309 222 W C 2.067 178.728 176.519 0.236 0.000 1.206 222 W CA 2.469 59.955 57.345 0.235 0.000 1.284 222 W CB -0.915 28.629 29.460 0.139 0.000 1.145 222 W HN -0.087 nan 8.180 nan 0.000 0.502 223 A N 0.911 124.044 122.820 0.522 0.000 1.969 223 A HA -0.190 4.384 4.320 0.423 0.000 0.218 223 A C 1.990 179.825 177.584 0.417 0.000 1.169 223 A CA 1.664 54.011 52.037 0.517 0.000 0.635 223 A CB -1.087 18.250 19.000 0.563 0.000 0.810 223 A HN 0.354 nan 8.150 nan 0.000 0.445 224 L N 0.134 121.611 121.223 0.424 0.000 2.017 224 L HA -0.021 4.573 4.340 0.423 0.000 0.208 224 L C 2.373 179.378 176.870 0.225 0.000 1.073 224 L CA 2.388 57.453 54.840 0.375 0.000 0.745 224 L CB -1.082 41.284 42.059 0.512 0.000 0.894 224 L HN 0.283 nan 8.230 nan 0.000 0.432 225 G N -0.804 108.069 108.800 0.121 0.000 2.459 225 G HA2 -0.247 3.967 3.960 0.423 0.000 0.217 225 G HA3 -0.247 3.967 3.960 0.423 0.000 0.217 225 G C 1.552 176.393 174.900 -0.098 0.000 1.183 225 G CA 1.248 46.318 45.100 -0.049 0.000 0.776 225 G HN 0.336 nan 8.290 nan 0.000 0.552 226 V N 0.818 120.612 119.914 -0.201 0.000 2.380 226 V HA -0.187 4.186 4.120 0.423 0.000 0.251 226 V C 2.702 178.721 176.094 -0.124 0.000 1.063 226 V CA 1.865 63.980 62.300 -0.307 0.000 1.055 226 V CB -0.485 31.034 31.823 -0.507 0.000 0.657 226 V HN 0.392 nan 8.190 nan 0.000 0.455 227 L N -0.080 121.239 121.223 0.160 0.000 2.023 227 L HA -0.057 4.537 4.340 0.423 0.000 0.205 227 L C 2.177 179.162 176.870 0.192 0.000 1.073 227 L CA 1.782 56.824 54.840 0.337 0.000 0.745 227 L CB -0.530 41.766 42.059 0.394 0.000 0.900 227 L HN 0.205 nan 8.230 nan 0.000 0.435 228 I N -1.132 119.512 120.570 0.123 0.000 2.264 228 I HA -0.342 4.082 4.170 0.423 0.000 0.248 228 I C 2.390 178.507 176.117 0.001 0.000 1.111 228 I CA 1.690 63.006 61.300 0.028 0.000 1.382 228 I CB -0.480 37.448 38.000 -0.119 0.000 1.060 228 I HN 0.403 nan 8.210 nan 0.000 0.418 229 Y N 1.432 121.673 120.300 -0.099 0.000 2.242 229 Y HA -0.221 4.582 4.550 0.421 0.000 0.291 229 Y C 2.439 178.319 175.900 -0.035 0.000 1.137 229 Y CA 1.628 59.714 58.100 -0.023 0.000 1.181 229 Y CB -0.333 38.095 38.460 -0.053 0.000 0.989 229 Y HN 0.188 nan 8.280 nan 0.000 0.527 230 E N -0.537 119.813 120.200 0.250 0.000 2.204 230 E HA -0.185 4.419 4.350 0.423 0.000 0.194 230 E C 2.103 178.716 176.600 0.022 0.000 0.989 230 E CA 1.077 57.555 56.400 0.131 0.000 0.824 230 E CB -0.099 29.694 29.700 0.154 0.000 0.756 230 E HN 0.522 nan 8.360 nan 0.000 0.477 231 M N -0.518 119.108 119.600 0.044 0.000 2.200 231 M HA -0.064 4.670 4.480 0.423 0.000 0.265 231 M C 2.222 178.511 176.300 -0.019 0.000 1.066 231 M CA 1.317 56.620 55.300 0.005 0.000 1.127 231 M CB 0.137 32.867 32.600 0.217 0.000 1.379 231 M HN 0.153 nan 8.290 nan 0.000 0.420 232 A N -0.592 122.221 122.820 -0.011 0.000 1.997 232 A HA 0.334 4.908 4.320 0.423 0.000 0.212 232 A C 2.171 179.898 177.584 0.238 0.000 1.178 232 A CA 0.990 53.028 52.037 0.002 0.000 0.698 232 A CB -0.381 18.374 19.000 -0.409 0.000 0.842 232 A HN 0.407 nan 8.150 nan 0.000 0.458 233 A N -1.633 121.274 122.820 0.145 0.000 1.903 233 A HA 0.400 4.974 4.320 0.423 0.000 0.213 233 A C 1.972 179.449 177.584 -0.179 0.000 1.185 233 A CA 1.676 53.627 52.037 -0.144 0.000 0.628 233 A CB -0.599 17.874 19.000 -0.878 0.000 0.830 233 A HN 1.734 nan 8.150 nan 0.000 0.446 234 G N -2.855 105.848 108.800 -0.161 0.000 2.201 234 G HA2 -0.180 4.034 3.960 0.423 0.000 0.212 234 G HA3 -0.180 4.034 3.960 0.423 0.000 0.212 234 G C 0.089 175.023 174.900 0.057 0.000 0.994 234 G CA 0.430 45.490 45.100 -0.065 0.000 0.644 234 G HN 1.531 nan 8.290 nan 0.000 0.508 235 Y N -1.387 118.966 120.300 0.088 0.000 2.571 235 Y HA 0.800 5.605 4.550 0.425 0.000 0.341 235 Y C -2.829 173.198 175.900 0.211 0.000 1.076 235 Y CA -2.730 55.427 58.100 0.095 0.000 1.029 235 Y CB 0.825 39.326 38.460 0.068 0.000 1.308 235 Y HN 0.071 nan 8.280 nan 0.000 0.461 236 P HA 0.132 nan 4.420 nan 0.000 0.272 236 P C -2.242 174.933 177.300 -0.209 0.000 1.230 236 P CA -1.423 61.686 63.100 0.016 0.000 0.788 236 P CB 1.302 33.032 31.700 0.051 0.000 0.949 237 P HA -0.017 nan 4.420 nan 0.000 0.221 237 P C -0.189 176.464 177.300 -1.077 0.000 1.150 237 P CA 1.389 63.538 63.100 -1.586 0.000 0.800 237 P CB 0.017 30.323 31.700 -2.322 0.000 0.787 238 F N 1.253 121.060 119.950 -0.239 0.000 2.445 238 F HA 0.466 5.246 4.527 0.423 0.000 0.348 238 F C 0.048 175.838 175.800 -0.016 0.000 1.125 238 F CA -1.507 56.395 58.000 -0.164 0.000 0.983 238 F CB 0.731 39.674 39.000 -0.094 0.000 1.198 238 F HN -0.194 nan 8.300 nan 0.000 0.436 239 F N 0.834 120.830 119.950 0.076 0.000 2.626 239 F HA 1.014 5.794 4.527 0.423 0.000 0.311 239 F C -0.853 174.950 175.800 0.005 0.000 1.088 239 F CA -1.718 56.303 58.000 0.035 0.000 0.949 239 F CB 1.392 40.410 39.000 0.031 0.000 1.322 239 F HN 0.710 nan 8.300 nan 0.000 0.461 240 A N 1.168 124.211 122.820 0.371 0.000 2.428 240 A HA 0.457 5.031 4.320 0.423 0.000 0.304 240 A C -1.032 176.629 177.584 0.128 0.000 1.085 240 A CA -0.415 51.758 52.037 0.227 0.000 0.605 240 A CB 0.198 19.234 19.000 0.059 0.000 1.393 240 A HN 0.693 nan 8.150 nan 0.000 0.541 241 D N 0.730 121.170 120.400 0.067 0.000 2.339 241 D HA 0.159 5.053 4.640 0.423 0.000 0.217 241 D C -0.156 176.147 176.300 0.005 0.000 1.050 241 D CA 1.075 55.094 54.000 0.033 0.000 0.856 241 D CB 0.308 41.124 40.800 0.027 0.000 0.922 241 D HN 0.527 nan 8.370 nan 0.000 0.518 242 Q N -1.664 118.126 119.800 -0.017 0.000 2.403 242 Q HA 0.261 4.855 4.340 0.423 0.000 0.267 242 Q C -2.794 173.130 176.000 -0.127 0.000 0.991 242 Q CA -1.460 54.314 55.803 -0.048 0.000 0.906 242 Q CB 1.544 30.265 28.738 -0.029 0.000 1.422 242 Q HN -0.344 nan 8.270 nan 0.000 0.400 243 P HA -0.266 nan 4.420 nan 0.000 0.222 243 P C 1.295 178.159 177.300 -0.728 0.000 1.155 243 P CA 1.397 64.205 63.100 -0.487 0.000 0.890 243 P CB 0.117 31.614 31.700 -0.339 0.000 0.790 244 I N -0.658 119.732 120.570 -0.300 0.000 2.286 244 I HA -0.273 4.151 4.170 0.423 0.000 0.248 244 I C 1.859 177.923 176.117 -0.088 0.000 1.115 244 I CA 1.790 63.041 61.300 -0.082 0.000 1.392 244 I CB -0.420 37.619 38.000 0.065 0.000 1.065 244 I HN 0.081 nan 8.210 nan 0.000 0.418 245 Q N 0.409 120.143 119.800 -0.110 0.000 2.170 245 Q HA -0.170 4.424 4.340 0.423 0.000 0.203 245 Q C 2.182 178.123 176.000 -0.098 0.000 0.976 245 Q CA 1.439 57.197 55.803 -0.075 0.000 0.858 245 Q CB -0.038 28.670 28.738 -0.050 0.000 0.907 245 Q HN 0.540 nan 8.270 nan 0.000 0.433 246 I N -0.273 120.189 120.570 -0.180 0.000 2.315 246 I HA -0.246 4.178 4.170 0.423 0.000 0.248 246 I C 1.677 177.723 176.117 -0.118 0.000 1.117 246 I CA 0.933 62.145 61.300 -0.148 0.000 1.404 246 I CB -0.239 37.651 38.000 -0.183 0.000 1.071 246 I HN 0.154 nan 8.210 nan 0.000 0.419 247 Y N 1.455 121.719 120.300 -0.061 0.000 2.181 247 Y HA -0.226 4.578 4.550 0.422 0.000 0.288 247 Y C 2.504 178.321 175.900 -0.139 0.000 1.146 247 Y CA 0.970 59.006 58.100 -0.108 0.000 1.164 247 Y CB -1.023 37.388 38.460 -0.083 0.000 0.982 247 Y HN 0.254 nan 8.280 nan 0.000 0.515 248 E N 0.055 120.279 120.200 0.039 0.000 2.106 248 E HA -0.164 4.440 4.350 0.423 0.000 0.192 248 E C 2.084 178.633 176.600 -0.086 0.000 0.984 248 E CA 1.093 57.479 56.400 -0.023 0.000 0.806 248 E CB -0.143 29.545 29.700 -0.020 0.000 0.750 248 E HN 0.401 nan 8.360 nan 0.000 0.458 249 K N 0.457 120.791 120.400 -0.110 0.000 2.097 249 K HA -0.128 4.446 4.320 0.423 0.000 0.206 249 K C 2.153 178.512 176.600 -0.401 0.000 1.049 249 K CA 1.010 57.201 56.287 -0.159 0.000 0.933 249 K CB -0.130 32.333 32.500 -0.061 0.000 0.717 249 K HN 0.147 nan 8.250 nan 0.000 0.442 250 I N 0.839 121.093 120.570 -0.527 0.000 2.163 250 I HA -0.255 4.169 4.170 0.423 0.000 0.240 250 I C 2.423 178.304 176.117 -0.393 0.000 1.081 250 I CA 1.037 61.899 61.300 -0.731 0.000 1.353 250 I CB -0.419 37.282 38.000 -0.498 0.000 1.054 250 I HN -0.008 nan 8.210 nan 0.000 0.407 251 V N -1.150 118.612 119.914 -0.254 0.000 2.515 251 V HA -0.215 4.159 4.120 0.423 0.000 0.250 251 V C 2.596 178.622 176.094 -0.114 0.000 1.058 251 V CA 1.892 64.088 62.300 -0.173 0.000 1.064 251 V CB -1.126 30.619 31.823 -0.131 0.000 0.675 251 V HN 0.563 nan 8.190 nan 0.000 0.461 252 S N 1.805 117.438 115.700 -0.111 0.000 2.380 252 S HA -0.046 4.678 4.470 0.423 0.000 0.229 252 S C 1.906 176.483 174.600 -0.039 0.000 1.043 252 S CA 2.037 60.197 58.200 -0.067 0.000 1.038 252 S CB -1.453 61.709 63.200 -0.063 0.000 0.872 252 S HN 2.362 nan 8.310 nan 0.000 0.456 253 G N -0.139 108.635 108.800 -0.044 0.000 2.256 253 G HA2 -0.152 4.062 3.960 0.423 0.000 0.272 253 G HA3 -0.152 4.062 3.960 0.423 0.000 0.272 253 G C -0.174 174.763 174.900 0.062 0.000 1.076 253 G CA 0.268 45.393 45.100 0.040 0.000 0.882 253 G HN 0.780 nan 8.290 nan 0.000 0.497 254 K N -0.408 120.032 120.400 0.067 0.000 2.621 254 K HA 0.604 5.178 4.320 0.423 0.000 0.233 254 K C 0.343 176.983 176.600 0.067 0.000 0.972 254 K CA -0.091 56.223 56.287 0.046 0.000 0.988 254 K CB 1.620 34.126 32.500 0.011 0.000 1.187 254 K HN 0.786 nan 8.250 nan 0.000 0.471 255 V N 1.899 121.805 119.914 -0.013 0.000 2.973 255 V HA 0.635 5.009 4.120 0.423 0.000 0.314 255 V C 0.340 176.230 176.094 -0.340 0.000 1.066 255 V CA -1.074 61.099 62.300 -0.211 0.000 1.021 255 V CB 1.643 33.201 31.823 -0.442 0.000 1.076 255 V HN 0.661 nan 8.190 nan 0.000 0.462 256 R N 0.748 120.983 120.500 -0.442 0.000 2.604 256 R HA 0.574 5.168 4.340 0.423 0.000 0.281 256 R C -1.905 174.147 176.300 -0.414 0.000 1.020 256 R CA -0.461 55.416 56.100 -0.372 0.000 0.899 256 R CB 2.089 32.290 30.300 -0.165 0.000 1.205 256 R HN 0.557 nan 8.270 nan 0.000 0.450 257 F N 2.167 122.044 119.950 -0.120 0.000 2.422 257 F HA 0.431 5.211 4.527 0.422 0.000 0.333 257 F C -1.554 173.951 175.800 -0.491 0.000 1.095 257 F CA -2.480 55.300 58.000 -0.367 0.000 1.038 257 F CB 0.704 39.534 39.000 -0.282 0.000 1.156 257 F HN 0.245 nan 8.300 nan 0.000 0.483 258 P HA 0.018 nan 4.420 nan 0.000 0.266 258 P C 0.522 177.547 177.300 -0.458 0.000 1.193 258 P CA 0.189 62.905 63.100 -0.640 0.000 0.770 258 P CB 0.569 31.542 31.700 -1.212 0.000 0.836 259 S N 1.350 116.934 115.700 -0.193 0.000 2.423 259 S HA -0.224 4.500 4.470 0.423 0.000 0.231 259 S C 1.561 176.148 174.600 -0.022 0.000 1.014 259 S CA 1.411 59.571 58.200 -0.066 0.000 0.965 259 S CB -1.307 61.900 63.200 0.012 0.000 0.785 259 S HN 0.708 nan 8.310 nan 0.000 0.495 260 H N -0.426 118.664 119.070 0.033 0.000 2.462 260 H HA 0.276 5.085 4.556 0.422 0.000 0.292 260 H C 0.168 175.595 175.328 0.165 0.000 1.049 260 H CA -0.072 56.027 56.048 0.085 0.000 1.334 260 H CB -0.763 29.051 29.762 0.087 0.000 1.404 260 H HN 0.245 nan 8.280 nan 0.000 0.544 261 F N 3.519 123.186 119.950 -0.471 0.000 2.623 261 F HA -0.052 4.730 4.527 0.425 0.000 0.386 261 F C 1.150 176.826 175.800 -0.206 0.000 1.068 261 F CA -0.140 57.647 58.000 -0.354 0.000 1.265 261 F CB -0.102 38.614 39.000 -0.474 0.000 1.026 261 F HN 0.360 nan 8.300 nan 0.000 0.568 262 S N 1.384 117.065 115.700 -0.031 0.000 2.596 262 S HA 0.116 4.840 4.470 0.423 0.000 0.260 262 S C 1.249 175.804 174.600 -0.074 0.000 1.336 262 S CA -0.210 57.982 58.200 -0.013 0.000 0.993 262 S CB 0.856 64.082 63.200 0.044 0.000 0.923 262 S HN 0.663 nan 8.310 nan 0.000 0.567 263 S N -0.147 115.527 115.700 -0.043 0.000 2.461 263 S HA -0.085 4.639 4.470 0.423 0.000 0.228 263 S C 0.942 175.503 174.600 -0.066 0.000 1.005 263 S CA 0.699 58.857 58.200 -0.071 0.000 0.942 263 S CB -0.571 62.609 63.200 -0.033 0.000 0.776 263 S HN 0.729 nan 8.310 nan 0.000 0.514 264 D N 1.624 122.029 120.400 0.009 0.000 2.123 264 D HA 0.006 4.900 4.640 0.423 0.000 0.200 264 D C 1.911 178.176 176.300 -0.059 0.000 0.976 264 D CA 0.695 54.763 54.000 0.114 0.000 0.831 264 D CB -0.485 40.473 40.800 0.263 0.000 0.974 264 D HN 0.328 nan 8.370 nan 0.000 0.469 265 L N 1.729 122.771 121.223 -0.302 0.000 2.013 265 L HA -0.203 4.391 4.340 0.423 0.000 0.212 265 L C 1.992 178.456 176.870 -0.677 0.000 1.073 265 L CA 1.863 56.224 54.840 -0.798 0.000 0.753 265 L CB -0.440 41.058 42.059 -0.936 0.000 0.890 265 L HN -0.134 nan 8.230 nan 0.000 0.432 266 K N -0.794 119.243 120.400 -0.605 0.000 2.063 266 K HA -0.246 4.328 4.320 0.423 0.000 0.208 266 K C 1.870 178.161 176.600 -0.515 0.000 1.048 266 K CA 1.837 57.611 56.287 -0.856 0.000 0.928 266 K CB -0.347 31.739 32.500 -0.689 0.000 0.713 266 K HN 0.465 nan 8.250 nan 0.000 0.442 267 D N 0.585 120.820 120.400 -0.274 0.000 2.234 267 D HA -0.087 4.807 4.640 0.423 0.000 0.205 267 D C 1.735 177.908 176.300 -0.213 0.000 0.962 267 D CA 0.363 54.288 54.000 -0.126 0.000 0.855 267 D CB 0.172 41.001 40.800 0.048 0.000 0.951 267 D HN 0.039 nan 8.370 nan 0.000 0.500 268 L N 0.138 121.109 121.223 -0.420 0.000 2.027 268 L HA -0.077 4.517 4.340 0.423 0.000 0.206 268 L C 2.110 178.703 176.870 -0.461 0.000 1.074 268 L CA 1.062 55.487 54.840 -0.692 0.000 0.745 268 L CB -0.320 41.251 42.059 -0.813 0.000 0.898 268 L HN 0.220 nan 8.230 nan 0.000 0.433 269 L N -0.586 120.412 121.223 -0.374 0.000 2.093 269 L HA -0.206 4.388 4.340 0.423 0.000 0.208 269 L C 2.689 179.518 176.870 -0.067 0.000 1.085 269 L CA 0.898 55.633 54.840 -0.176 0.000 0.755 269 L CB -0.493 41.565 42.059 -0.002 0.000 0.904 269 L HN 0.267 nan 8.230 nan 0.000 0.435 270 R N 0.474 120.948 120.500 -0.042 0.000 2.159 270 R HA -0.158 4.436 4.340 0.423 0.000 0.237 270 R C 1.816 178.067 176.300 -0.081 0.000 1.131 270 R CA 1.690 57.811 56.100 0.034 0.000 0.982 270 R CB -0.098 30.220 30.300 0.031 0.000 0.868 270 R HN 0.424 nan 8.270 nan 0.000 0.453 271 N N -1.118 117.429 118.700 -0.255 0.000 2.395 271 N HA 0.032 5.026 4.740 0.423 0.000 0.175 271 N C 1.134 176.502 175.510 -0.237 0.000 1.029 271 N CA 0.435 53.244 53.050 -0.402 0.000 0.897 271 N CB 0.272 38.062 38.487 -1.161 0.000 0.991 271 N HN 0.115 nan 8.380 nan 0.000 0.441 272 L N 0.131 121.242 121.223 -0.187 0.000 2.249 272 L HA 0.116 4.710 4.340 0.423 0.000 0.207 272 L C 0.629 177.424 176.870 -0.126 0.000 1.090 272 L CA 0.525 55.345 54.840 -0.032 0.000 0.802 272 L CB 0.062 42.114 42.059 -0.011 0.000 0.947 272 L HN 0.140 nan 8.230 nan 0.000 0.453 273 L N 0.901 121.949 121.223 -0.291 0.000 2.998 273 L HA 0.149 4.743 4.340 0.423 0.000 0.234 273 L C 0.046 176.864 176.870 -0.087 0.000 1.350 273 L CA -0.281 54.179 54.840 -0.633 0.000 1.202 273 L CB -0.396 41.349 42.059 -0.523 0.000 1.583 273 L HN 0.173 nan 8.230 nan 0.000 0.456 274 Q N -0.107 119.795 119.800 0.170 0.000 2.274 274 Q HA 0.186 4.780 4.340 0.423 0.000 0.256 274 Q C 0.564 176.842 176.000 0.464 0.000 0.927 274 Q CA -0.029 55.936 55.803 0.271 0.000 0.939 274 Q CB 2.020 30.874 28.738 0.193 0.000 1.201 274 Q HN 0.134 nan 8.270 nan 0.000 0.426 275 V N 2.595 122.713 119.914 0.340 0.000 2.453 275 V HA -0.104 4.270 4.120 0.423 0.000 0.247 275 V C 0.448 176.614 176.094 0.119 0.000 1.048 275 V CA 1.599 64.018 62.300 0.198 0.000 1.049 275 V CB -0.358 31.515 31.823 0.083 0.000 0.672 275 V HN 0.841 nan 8.190 nan 0.000 0.457 276 D N 0.381 120.854 120.400 0.122 0.000 2.342 276 D HA 0.061 4.955 4.640 0.423 0.000 0.260 276 D C 1.155 177.524 176.300 0.114 0.000 1.278 276 D CA 0.260 54.315 54.000 0.091 0.000 0.910 276 D CB 0.526 41.373 40.800 0.080 0.000 1.079 276 D HN 0.117 nan 8.370 nan 0.000 0.496 277 L N 2.912 124.191 121.223 0.092 0.000 2.263 277 L HA -0.186 4.408 4.340 0.423 0.000 0.216 277 L C 2.020 178.952 176.870 0.104 0.000 1.111 277 L CA 1.653 56.555 54.840 0.104 0.000 0.773 277 L CB -0.437 41.659 42.059 0.062 0.000 0.906 277 L HN 0.551 nan 8.230 nan 0.000 0.439 278 T N -4.999 109.606 114.554 0.086 0.000 3.144 278 T HA 0.033 4.637 4.350 0.423 0.000 0.249 278 T C 1.363 176.119 174.700 0.093 0.000 1.089 278 T CA -0.017 62.128 62.100 0.075 0.000 0.989 278 T CB 0.178 69.078 68.868 0.054 0.000 0.992 278 T HN 0.263 nan 8.240 nan 0.000 0.540 279 K N -0.023 120.451 120.400 0.123 0.000 2.450 279 K HA 0.267 4.841 4.320 0.423 0.000 0.206 279 K C 0.814 177.546 176.600 0.220 0.000 1.148 279 K CA -0.445 55.934 56.287 0.152 0.000 1.014 279 K CB 0.828 33.407 32.500 0.130 0.000 0.966 279 K HN 0.170 nan 8.250 nan 0.000 0.566 280 R N 1.481 122.115 120.500 0.224 0.000 2.401 280 R HA 0.068 4.662 4.340 0.423 0.000 0.299 280 R C -0.721 175.781 176.300 0.337 0.000 1.064 280 R CA -0.344 55.925 56.100 0.281 0.000 1.000 280 R CB 0.222 30.701 30.300 0.299 0.000 0.973 280 R HN -0.227 nan 8.270 nan 0.000 0.438 281 F N 3.407 123.385 119.950 0.047 0.000 2.608 281 F HA 0.096 4.875 4.527 0.421 0.000 0.380 281 F C 1.707 177.388 175.800 -0.198 0.000 1.083 281 F CA 1.603 59.568 58.000 -0.059 0.000 1.266 281 F CB 0.808 39.773 39.000 -0.058 0.000 1.076 281 F HN 0.900 nan 8.300 nan 0.000 0.574 282 G N 3.152 111.772 108.800 -0.300 0.000 2.308 282 G HA2 -0.344 3.870 3.960 0.423 0.000 0.221 282 G HA3 -0.344 3.870 3.960 0.423 0.000 0.221 282 G C 0.937 175.822 174.900 -0.025 0.000 1.032 282 G CA 0.230 44.950 45.100 -0.633 0.000 0.623 282 G HN 0.605 nan 8.290 nan 0.000 0.506 283 N N 0.623 119.384 118.700 0.102 0.000 2.279 283 N HA 0.446 5.440 4.740 0.423 0.000 0.226 283 N C 0.648 176.184 175.510 0.044 0.000 1.126 283 N CA -0.019 53.099 53.050 0.113 0.000 0.846 283 N CB -0.060 38.517 38.487 0.151 0.000 1.050 283 N HN 0.523 nan 8.380 nan 0.000 0.502 284 L N -0.803 120.411 121.223 -0.015 0.000 2.335 284 L HA 0.429 5.023 4.340 0.423 0.000 0.268 284 L C 1.850 178.684 176.870 -0.059 0.000 1.016 284 L CA -0.647 54.171 54.840 -0.038 0.000 0.805 284 L CB 0.613 42.625 42.059 -0.079 0.000 1.311 284 L HN -0.044 nan 8.230 nan 0.000 0.456 285 K N 0.146 120.514 120.400 -0.053 0.000 2.147 285 K HA -0.163 4.411 4.320 0.423 0.000 0.205 285 K C 1.377 177.934 176.600 -0.071 0.000 1.049 285 K CA 1.992 58.249 56.287 -0.049 0.000 0.936 285 K CB -0.812 31.666 32.500 -0.036 0.000 0.722 285 K HN 0.635 nan 8.250 nan 0.000 0.446 286 N N -0.790 117.844 118.700 -0.111 0.000 2.457 286 N HA 0.166 5.160 4.740 0.423 0.000 0.180 286 N C 1.251 176.668 175.510 -0.154 0.000 1.050 286 N CA 1.023 53.992 53.050 -0.135 0.000 0.906 286 N CB 0.384 38.765 38.487 -0.177 0.000 0.968 286 N HN 0.755 nan 8.380 nan 0.000 0.445 287 G N 0.065 108.770 108.800 -0.159 0.000 2.527 287 G HA2 -0.348 3.866 3.960 0.423 0.000 0.268 287 G HA3 -0.348 3.866 3.960 0.423 0.000 0.268 287 G C 0.868 175.599 174.900 -0.281 0.000 1.175 287 G CA 0.136 45.145 45.100 -0.152 0.000 0.962 287 G HN 0.234 nan 8.290 nan 0.000 0.560 288 V N 1.696 121.457 119.914 -0.255 0.000 2.759 288 V HA -0.105 4.269 4.120 0.423 0.000 0.256 288 V C 2.419 178.282 176.094 -0.385 0.000 1.080 288 V CA 3.010 65.069 62.300 -0.403 0.000 1.101 288 V CB -0.903 30.788 31.823 -0.220 0.000 0.698 288 V HN 0.629 nan 8.190 nan 0.000 0.477 289 N N -0.125 118.398 118.700 -0.295 0.000 2.381 289 N HA -0.155 4.839 4.740 0.423 0.000 0.182 289 N C 1.306 176.666 175.510 -0.250 0.000 1.025 289 N CA 1.182 54.071 53.050 -0.268 0.000 0.888 289 N CB -0.156 38.214 38.487 -0.194 0.000 0.965 289 N HN 0.475 nan 8.380 nan 0.000 0.438 290 D N 0.936 121.131 120.400 -0.343 0.000 2.182 290 D HA -0.094 4.800 4.640 0.423 0.000 0.201 290 D C 1.815 177.997 176.300 -0.197 0.000 0.986 290 D CA 0.816 54.541 54.000 -0.457 0.000 0.847 290 D CB 0.010 40.213 40.800 -0.994 0.000 0.942 290 D HN 0.358 nan 8.370 nan 0.000 0.467 291 I N 0.695 121.171 120.570 -0.157 0.000 2.206 291 I HA -0.182 4.242 4.170 0.423 0.000 0.239 291 I C 2.291 178.446 176.117 0.064 0.000 1.078 291 I CA 0.799 62.147 61.300 0.080 0.000 1.367 291 I CB -0.079 37.835 38.000 -0.143 0.000 1.078 291 I HN -0.152 nan 8.210 nan 0.000 0.413 292 K N 0.776 121.029 120.400 -0.244 0.000 2.113 292 K HA -0.161 4.413 4.320 0.423 0.000 0.208 292 K C 1.172 177.892 176.600 0.200 0.000 1.047 292 K CA 1.306 57.425 56.287 -0.280 0.000 0.928 292 K CB -0.309 31.712 32.500 -0.799 0.000 0.716 292 K HN 0.303 nan 8.250 nan 0.000 0.446 293 N N 0.361 119.142 118.700 0.135 0.000 2.314 293 N HA -0.057 4.937 4.740 0.423 0.000 0.200 293 N C 0.019 175.693 175.510 0.273 0.000 1.135 293 N CA 0.233 53.392 53.050 0.181 0.000 0.835 293 N CB 0.001 38.525 38.487 0.060 0.000 0.989 293 N HN 0.249 nan 8.380 nan 0.000 0.478 294 H N 1.076 120.352 119.070 0.344 0.000 2.547 294 H HA 0.120 4.930 4.556 0.424 0.000 0.362 294 H C 0.581 176.114 175.328 0.343 0.000 1.181 294 H CA 0.312 56.587 56.048 0.378 0.000 1.376 294 H CB 1.380 31.448 29.762 0.510 0.000 1.488 294 H HN -0.199 nan 8.280 nan 0.000 0.583 295 K N 2.542 123.010 120.400 0.114 0.000 2.148 295 K HA -0.126 4.448 4.320 0.423 0.000 0.204 295 K C 1.843 178.599 176.600 0.260 0.000 1.050 295 K CA 0.999 57.371 56.287 0.141 0.000 0.942 295 K CB -0.196 32.312 32.500 0.013 0.000 0.724 295 K HN 0.564 nan 8.250 nan 0.000 0.446 296 W N -0.140 121.321 121.300 0.268 0.000 2.392 296 W HA -0.070 4.840 4.660 0.416 0.000 0.279 296 W C 0.417 176.839 176.519 -0.162 0.000 1.225 296 W CA 1.040 58.370 57.345 -0.026 0.000 1.233 296 W CB 0.061 29.406 29.460 -0.192 0.000 1.122 296 W HN -0.045 nan 8.180 nan 0.000 0.561 297 F N -0.029 120.049 119.950 0.213 0.000 2.645 297 F HA 0.302 5.080 4.527 0.419 0.000 0.300 297 F C 1.986 177.775 175.800 -0.019 0.000 1.115 297 F CA 0.413 58.435 58.000 0.037 0.000 1.355 297 F CB -0.833 38.382 39.000 0.359 0.000 1.026 297 F HN -0.056 nan 8.300 nan 0.000 0.536 298 A N -0.221 122.669 122.820 0.117 0.000 1.969 298 A HA -0.161 4.412 4.320 0.423 0.000 0.218 298 A C 2.236 179.812 177.584 -0.013 0.000 1.169 298 A CA 2.056 54.139 52.037 0.076 0.000 0.635 298 A CB -1.072 17.952 19.000 0.041 0.000 0.810 298 A HN 0.343 nan 8.150 nan 0.000 0.445 299 T N -3.208 111.283 114.554 -0.104 0.000 3.129 299 T HA 0.131 4.735 4.350 0.423 0.000 0.251 299 T C 0.423 175.015 174.700 -0.180 0.000 1.117 299 T CA 0.639 62.656 62.100 -0.137 0.000 1.034 299 T CB -0.519 68.242 68.868 -0.179 0.000 0.968 299 T HN 0.150 nan 8.240 nan 0.000 0.526 300 T N 3.312 117.729 114.554 -0.228 0.000 2.728 300 T HA 0.278 4.882 4.350 0.423 0.000 0.296 300 T C -0.588 173.845 174.700 -0.445 0.000 0.940 300 T CA -0.498 61.348 62.100 -0.424 0.000 1.013 300 T CB 1.046 69.493 68.868 -0.703 0.000 0.912 300 T HN 0.212 nan 8.240 nan 0.000 0.484 301 D N 2.389 122.624 120.400 -0.276 0.000 2.422 301 D HA 0.153 5.047 4.640 0.423 0.000 0.227 301 D C 0.276 176.525 176.300 -0.084 0.000 1.190 301 D CA -0.707 53.219 54.000 -0.122 0.000 0.905 301 D CB 0.310 41.089 40.800 -0.035 0.000 1.034 301 D HN 0.596 nan 8.370 nan 0.000 0.507 302 W N 2.909 124.236 121.300 0.045 0.000 2.421 302 W HA -0.002 4.903 4.660 0.408 0.000 0.270 302 W C 1.796 178.364 176.519 0.081 0.000 1.233 302 W CA 0.046 57.422 57.345 0.051 0.000 1.226 302 W CB -0.074 29.395 29.460 0.015 0.000 1.121 302 W HN 0.474 nan 8.180 nan 0.000 0.579 303 I N -0.818 119.902 120.570 0.251 0.000 2.867 303 I HA -0.027 4.397 4.170 0.423 0.000 0.265 303 I C 2.489 178.708 176.117 0.170 0.000 1.162 303 I CA 0.692 62.108 61.300 0.192 0.000 1.471 303 I CB -0.618 37.452 38.000 0.118 0.000 1.123 303 I HN -0.109 nan 8.210 nan 0.000 0.440 304 A N 1.364 124.259 122.820 0.124 0.000 1.972 304 A HA -0.149 4.425 4.320 0.423 0.000 0.219 304 A C 2.238 179.917 177.584 0.159 0.000 1.169 304 A CA 1.344 53.445 52.037 0.107 0.000 0.635 304 A CB -0.453 18.588 19.000 0.069 0.000 0.810 304 A HN 0.278 nan 8.150 nan 0.000 0.446 305 I N -1.892 118.795 120.570 0.196 0.000 2.233 305 I HA -0.173 4.251 4.170 0.423 0.000 0.243 305 I C 2.394 178.732 176.117 0.369 0.000 1.093 305 I CA 1.406 62.881 61.300 0.291 0.000 1.380 305 I CB -1.399 36.704 38.000 0.171 0.000 1.067 305 I HN 0.565 nan 8.210 nan 0.000 0.413 306 Y N 2.158 122.581 120.300 0.204 0.000 2.241 306 Y HA -0.270 4.547 4.550 0.445 0.000 0.286 306 Y C 2.440 178.248 175.900 -0.152 0.000 1.166 306 Y CA 1.833 59.933 58.100 -0.001 0.000 1.203 306 Y CB -0.212 38.177 38.460 -0.117 0.000 0.977 306 Y HN 0.256 nan 8.280 nan 0.000 0.529 307 Q N -0.055 119.691 119.800 -0.090 0.000 2.360 307 Q HA 0.109 4.703 4.340 0.423 0.000 0.202 307 Q C 0.046 175.925 176.000 -0.202 0.000 0.915 307 Q CA 0.135 55.842 55.803 -0.161 0.000 0.943 307 Q CB 0.257 29.003 28.738 0.014 0.000 1.064 307 Q HN 0.369 nan 8.270 nan 0.000 0.511 308 R N -0.401 119.994 120.500 -0.175 0.000 3.525 308 R HA -0.184 4.410 4.340 0.423 0.000 0.276 308 R C 0.620 176.873 176.300 -0.078 0.000 1.116 308 R CA 1.063 56.998 56.100 -0.274 0.000 0.745 308 R CB -2.308 27.673 30.300 -0.530 0.000 1.185 308 R HN 0.166 nan 8.270 nan 0.000 0.454 309 K N -1.925 118.498 120.400 0.037 0.000 2.358 309 K HA 0.275 4.849 4.320 0.423 0.000 0.197 309 K C 0.676 177.338 176.600 0.102 0.000 1.025 309 K CA 0.459 56.774 56.287 0.048 0.000 1.104 309 K CB 0.483 32.997 32.500 0.023 0.000 0.855 309 K HN 0.141 nan 8.250 nan 0.000 0.531 310 V N 1.941 121.986 119.914 0.217 0.000 2.834 310 V HA 0.481 4.855 4.120 0.423 0.000 0.301 310 V C 0.728 176.897 176.094 0.125 0.000 1.066 310 V CA 0.099 62.501 62.300 0.170 0.000 1.052 310 V CB 1.054 33.003 31.823 0.210 0.000 1.021 310 V HN 0.678 nan 8.190 nan 0.000 0.480 311 E N 2.284 122.442 120.200 -0.070 0.000 2.152 311 E HA 0.612 5.216 4.350 0.423 0.000 0.285 311 E C 0.183 176.524 176.600 -0.431 0.000 1.043 311 E CA -0.111 56.191 56.400 -0.163 0.000 0.839 311 E CB 0.899 nan 29.700 nan 0.000 1.069 311 E HN 1.219 nan 8.360 nan 0.000 0.399 312 A N 4.193 126.754 122.820 -0.433 0.000 2.440 312 A HA 0.506 5.080 4.320 0.423 0.000 0.251 312 A C -1.166 175.995 177.584 -0.705 0.000 1.089 312 A CA -0.758 50.768 52.037 -0.852 0.000 0.779 312 A CB 0.339 19.114 19.000 -0.375 0.000 1.022 312 A HN 0.606 nan 8.150 nan 0.000 0.492 313 P HA 0.127 nan 4.420 nan 0.000 0.245 313 P C -0.527 176.506 177.300 -0.445 0.000 1.212 313 P CA 0.659 63.356 63.100 -0.673 0.000 0.774 313 P CB -0.206 30.960 31.700 -0.890 0.000 0.999 314 F N 0.192 119.830 119.950 -0.519 0.000 2.651 314 F HA 0.448 5.226 4.527 0.419 0.000 0.327 314 F C -2.173 173.514 175.800 -0.188 0.000 1.133 314 F CA -1.410 56.395 58.000 -0.324 0.000 1.076 314 F CB 0.604 39.403 39.000 -0.336 0.000 1.315 314 F HN -0.391 nan 8.300 nan 0.000 0.499 315 I N 8.036 128.227 120.570 -0.633 0.000 2.465 315 I HA 0.512 4.936 4.170 0.423 0.000 0.291 315 I C -2.147 173.466 176.117 -0.841 0.000 1.014 315 I CA -1.929 59.002 61.300 -0.615 0.000 1.093 315 I CB 2.112 39.966 38.000 -0.245 0.000 1.267 315 I HN 0.387 nan 8.210 nan 0.000 0.431 316 P HA 0.175 nan 4.420 nan 0.000 0.279 316 P C -1.064 176.197 177.300 -0.065 0.000 1.239 316 P CA -0.597 62.222 63.100 -0.468 0.000 0.789 316 P CB 0.789 32.316 31.700 -0.287 0.000 0.933 317 K N 2.438 122.876 120.400 0.063 0.000 2.258 317 K HA 0.586 5.160 4.320 0.423 0.000 0.284 317 K C -0.518 176.254 176.600 0.286 0.000 1.051 317 K CA -0.655 55.719 56.287 0.144 0.000 0.923 317 K CB -0.256 32.297 32.500 0.089 0.000 1.046 317 K HN 0.625 nan 8.250 nan 0.000 0.474 318 F N -2.249 117.707 119.950 0.010 0.000 2.588 318 F HA 0.707 5.498 4.527 0.440 0.000 0.318 318 F C 0.055 175.875 175.800 0.033 0.000 1.155 318 F CA -1.085 56.938 58.000 0.038 0.000 0.967 318 F CB 1.451 40.483 39.000 0.052 0.000 1.236 318 F HN 0.645 nan 8.300 nan 0.000 0.455 319 K N 2.817 123.173 120.400 -0.074 0.000 3.141 319 K HA 0.692 5.266 4.320 0.423 0.000 0.248 319 K C 0.252 176.782 176.600 -0.117 0.000 1.282 319 K CA -0.134 56.071 56.287 -0.136 0.000 1.251 319 K CB -0.261 nan 32.500 nan 0.000 1.533 319 K HN 2.062 nan 8.250 nan 0.000 0.409 320 G N 0.918 109.591 108.800 -0.212 0.000 2.459 320 G HA2 0.084 4.298 3.960 0.423 0.000 0.685 320 G HA3 0.084 4.298 3.960 0.423 0.000 0.685 320 G C -3.266 171.687 174.900 0.087 0.000 1.303 320 G CA -0.456 44.599 45.100 -0.076 0.000 0.907 320 G HN 0.341 nan 8.290 nan 0.000 0.632 321 P HA 0.467 nan 4.420 nan 0.000 0.274 321 P C 1.113 178.333 177.300 -0.134 0.000 1.237 321 P CA 1.416 64.587 63.100 0.118 0.000 0.793 321 P CB 0.967 32.752 31.700 0.142 0.000 0.977 322 G N 0.372 108.920 108.800 -0.420 0.000 2.166 322 G HA2 -0.245 3.969 3.960 0.423 0.000 0.260 322 G HA3 -0.245 3.969 3.960 0.423 0.000 0.260 322 G C 0.087 174.936 174.900 -0.084 0.000 0.986 322 G CA 0.349 45.109 45.100 -0.568 0.000 0.683 322 G HN 0.754 nan 8.290 nan 0.000 0.527 323 D N 0.709 121.181 120.400 0.120 0.000 2.383 323 D HA 0.450 5.344 4.640 0.423 0.000 0.252 323 D C 1.570 178.047 176.300 0.295 0.000 1.166 323 D CA 0.721 54.846 54.000 0.209 0.000 0.879 323 D CB 0.693 41.671 40.800 0.297 0.000 1.164 323 D HN 0.316 nan 8.370 nan 0.000 0.462 324 T N -0.405 114.301 114.554 0.253 0.000 3.248 324 T HA 0.104 4.708 4.350 0.423 0.000 0.271 324 T C 1.214 176.141 174.700 0.379 0.000 1.005 324 T CA -0.022 62.297 62.100 0.366 0.000 0.902 324 T CB -0.373 68.626 68.868 0.218 0.000 1.102 324 T HN 0.222 nan 8.240 nan 0.000 0.548 325 S N 1.274 117.149 115.700 0.290 0.000 2.527 325 S HA 0.046 4.770 4.470 0.423 0.000 0.222 325 S C 1.395 176.094 174.600 0.166 0.000 0.985 325 S CA -0.205 58.119 58.200 0.207 0.000 0.921 325 S CB -0.394 62.905 63.200 0.164 0.000 0.772 325 S HN 0.485 nan 8.310 nan 0.000 0.529 326 N N 0.636 119.418 118.700 0.137 0.000 2.313 326 N HA 0.298 5.292 4.740 0.423 0.000 0.207 326 N C -1.215 174.138 175.510 -0.262 0.000 1.141 326 N CA 0.235 53.249 53.050 -0.060 0.000 0.830 326 N CB 0.109 38.527 38.487 -0.114 0.000 1.008 326 N HN 0.376 nan 8.380 nan 0.000 0.481 327 F N 0.265 120.294 119.950 0.131 0.000 2.563 327 F HA 0.296 5.070 4.527 0.412 0.000 0.316 327 F C 0.645 176.525 175.800 0.132 0.000 1.076 327 F CA -1.140 56.953 58.000 0.156 0.000 0.921 327 F CB 1.307 40.434 39.000 0.212 0.000 1.209 327 F HN -0.236 nan 8.300 nan 0.000 0.462 328 D N 0.808 121.401 120.400 0.322 0.000 2.369 328 D HA 0.102 4.996 4.640 0.423 0.000 0.241 328 D C -0.715 175.632 176.300 0.077 0.000 1.271 328 D CA 0.215 54.271 54.000 0.095 0.000 0.942 328 D CB 0.578 41.320 40.800 -0.097 0.000 1.129 328 D HN 0.339 nan 8.370 nan 0.000 0.476 329 D N 0.052 120.391 120.400 -0.103 0.000 2.233 329 D HA 0.252 5.146 4.640 0.423 0.000 0.240 329 D C -0.569 175.593 176.300 -0.229 0.000 1.074 329 D CA -0.105 53.874 54.000 -0.036 0.000 0.838 329 D CB 0.692 41.489 40.800 -0.005 0.000 1.124 329 D HN 0.201 nan 8.370 nan 0.000 0.475 330 Y N 0.371 120.699 120.300 0.047 0.000 2.524 330 Y HA 0.175 4.978 4.550 0.422 0.000 0.344 330 Y C 1.050 176.965 175.900 0.025 0.000 1.012 330 Y CA -0.989 57.130 58.100 0.032 0.000 1.068 330 Y CB 1.204 39.678 38.460 0.024 0.000 1.249 330 Y HN 0.120 nan 8.280 nan 0.000 0.468 331 E N 2.264 122.559 120.200 0.158 0.000 2.442 331 E HA -0.009 4.595 4.350 0.423 0.000 0.262 331 E C -0.504 176.156 176.600 0.099 0.000 1.004 331 E CA 0.071 56.531 56.400 0.100 0.000 0.928 331 E CB 0.656 30.400 29.700 0.073 0.000 0.937 331 E HN 0.493 nan 8.360 nan 0.000 0.446 332 E N 1.962 122.204 120.200 0.070 0.000 2.314 332 E HA 0.311 4.915 4.350 0.423 0.000 0.262 332 E C -0.414 176.209 176.600 0.038 0.000 1.093 332 E CA -0.181 56.251 56.400 0.053 0.000 0.908 332 E CB 1.149 30.878 29.700 0.048 0.000 1.091 332 E HN 0.412 nan 8.360 nan 0.000 0.425 333 E N 0.518 120.734 120.200 0.027 0.000 2.335 333 E HA 0.161 4.765 4.350 0.423 0.000 0.280 333 E C -1.020 175.591 176.600 0.018 0.000 0.918 333 E CA -0.580 55.832 56.400 0.020 0.000 0.765 333 E CB 1.716 31.423 29.700 0.013 0.000 1.218 333 E HN 0.188 nan 8.360 nan 0.000 0.425 334 E N 1.646 121.858 120.200 0.019 0.000 2.392 334 E HA 0.162 4.766 4.350 0.423 0.000 0.259 334 E C -0.152 176.459 176.600 0.018 0.000 1.108 334 E CA -0.075 56.338 56.400 0.022 0.000 0.916 334 E CB 0.618 30.331 29.700 0.022 0.000 0.989 334 E HN 0.313 nan 8.360 nan 0.000 0.432 335 I N 2.225 122.811 120.570 0.026 0.000 2.306 335 I HA 0.153 4.577 4.170 0.423 0.000 0.288 335 I C 0.872 177.007 176.117 0.031 0.000 1.036 335 I CA -0.452 60.866 61.300 0.030 0.000 1.221 335 I CB -0.088 37.946 38.000 0.058 0.000 1.385 335 I HN 0.319 nan 8.210 nan 0.000 0.472 336 R N 5.668 126.179 120.500 0.018 0.000 2.216 336 R HA 0.651 5.245 4.340 0.423 0.000 0.332 336 R C -0.516 175.797 176.300 0.021 0.000 1.056 336 R CA -0.322 55.789 56.100 0.018 0.000 0.901 336 R CB 0.364 nan 30.300 nan 0.000 1.039 336 R HN 0.447 nan 8.270 nan 0.000 0.456 340 N N 3.414 122.124 118.700 0.017 0.000 2.372 340 N HA 0.264 5.258 4.740 0.423 0.000 0.291 340 N C -0.851 174.669 175.510 0.016 0.000 1.024 340 N CA -0.534 52.526 53.050 0.016 0.000 0.873 340 N CB 2.226 40.720 38.487 0.012 0.000 1.206 340 N HN 0.289 nan 8.380 nan 0.000 0.486 341 E N 1.944 122.156 120.200 0.021 0.000 2.529 341 E HA -0.085 4.519 4.350 0.423 0.000 0.259 341 E C -0.630 175.979 176.600 0.016 0.000 0.966 341 E CA 0.310 56.724 56.400 0.022 0.000 0.937 341 E CB 0.451 30.169 29.700 0.030 0.000 0.923 341 E HN 0.191 nan 8.360 nan 0.000 0.468 342 K N 3.226 123.630 120.400 0.007 0.000 2.206 342 K HA 0.223 4.797 4.320 0.423 0.000 0.264 342 K C -0.202 176.419 176.600 0.035 0.000 0.967 342 K CA -0.617 55.674 56.287 0.007 0.000 0.844 342 K CB 1.376 33.866 32.500 -0.017 0.000 1.099 342 K HN 0.737 nan 8.250 nan 0.000 0.441 343 C N 2.006 121.344 119.300 0.063 0.000 4.167 343 C HA -0.130 4.584 4.460 0.423 0.000 0.302 343 C C 1.885 176.977 174.990 0.170 0.000 1.384 343 C CA 0.501 59.597 59.018 0.129 0.000 2.041 343 C CB -2.445 25.448 27.740 0.256 0.000 1.303 343 C HN 1.084 nan 8.230 nan 0.000 0.718 344 G N 1.483 110.339 108.800 0.094 0.000 2.421 344 G HA2 -0.191 4.023 3.960 0.423 0.000 0.216 344 G HA3 -0.191 4.023 3.960 0.423 0.000 0.216 344 G C 1.504 176.454 174.900 0.084 0.000 1.171 344 G CA 1.581 46.736 45.100 0.092 0.000 0.775 344 G HN 0.917 nan 8.290 nan 0.000 0.543 345 K N 0.556 120.979 120.400 0.039 0.000 2.025 345 K HA 0.047 4.621 4.320 0.423 0.000 0.207 345 K C 2.197 178.771 176.600 -0.043 0.000 1.049 345 K CA 1.636 57.925 56.287 0.002 0.000 0.933 345 K CB -0.956 31.536 32.500 -0.014 0.000 0.714 345 K HN 0.403 nan 8.250 nan 0.000 0.438 346 E N 0.343 120.487 120.200 -0.093 0.000 2.114 346 E HA -0.090 4.514 4.350 0.423 0.000 0.199 346 E C 1.062 177.374 176.600 -0.480 0.000 1.008 346 E CA 1.876 58.092 56.400 -0.307 0.000 0.810 346 E CB -0.347 29.122 29.700 -0.385 0.000 0.739 346 E HN 0.677 nan 8.360 nan 0.000 0.456 347 F N -0.607 119.328 119.950 -0.025 0.000 2.855 347 F HA 0.222 5.002 4.527 0.422 0.000 0.317 347 F C 1.499 177.331 175.800 0.053 0.000 1.169 347 F CA -0.191 57.809 58.000 0.001 0.000 1.299 347 F CB 0.413 39.371 39.000 -0.070 0.000 0.962 347 F HN -0.065 nan 8.300 nan 0.000 0.506 348 S N -0.047 115.729 115.700 0.127 0.000 2.453 348 S HA -0.181 4.543 4.470 0.423 0.000 0.231 348 S C 1.825 176.493 174.600 0.113 0.000 1.005 348 S CA 1.301 59.569 58.200 0.113 0.000 0.949 348 S CB -0.343 62.889 63.200 0.053 0.000 0.774 348 S HN 0.669 nan 8.310 nan 0.000 0.510 349 E N -0.445 119.817 120.200 0.103 0.000 2.299 349 E HA 0.034 4.638 4.350 0.423 0.000 0.193 349 E C 0.744 177.408 176.600 0.108 0.000 0.998 349 E CA -0.308 56.132 56.400 0.066 0.000 0.851 349 E CB -0.372 29.330 29.700 0.004 0.000 0.795 349 E HN 0.535 nan 8.360 nan 0.000 0.492 350 F N 0.000 119.990 119.950 0.066 0.000 2.286 350 F HA 0.000 4.781 4.527 0.423 0.000 0.279 350 F CA 0.000 58.043 58.000 0.072 0.000 1.383 350 F CB 0.000 39.062 39.000 0.104 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574