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 1yrg_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARFSIEGKSL KLDAITTEDE KSVFAVLLED DSVKEIVLSG NTIGTEAARW DATA SEQUENCE LSENIASKKD LEIAEFSDIF TGRVKDEIPE ALRLLLQALL KCPKLHTVRL DATA SEQUENCE SDNAFGPTAQ EPLIDFLSKH TPLEHLYLHN NGLGPQAGAK IARALQELAV DATA SEQUENCE NKKAKNAPPL RSIICGRNRL ENGSMKEWAK TFQSHRLLHT VKMVQNGIRP DATA SEQUENCE EGIEHLLLEG LAYCQELKVL DLQDNTFTHL GSSALAIALK SWPNLRELGL DATA SEQUENCE NDCLLSARGA AAVVDAFSKL ENIGLQTLRL QYNEIELDAV RTLKTVIDEK DATA SEQUENCE MPDLLFLELN GNRFSEEDDV VDEIREVFST RGRGELDELD DME VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.633 177.584 0.081 0.000 1.274 2 A CA 0.000 52.076 52.037 0.065 0.000 0.836 2 A CB 0.000 19.030 19.000 0.051 0.000 0.831 3 R N -0.057 120.502 120.500 0.098 0.000 2.569 3 R HA 0.545 4.885 4.340 0.001 0.000 0.293 3 R C -1.974 174.416 176.300 0.151 0.000 1.186 3 R CA -0.466 55.697 56.100 0.104 0.000 0.956 3 R CB 0.634 30.966 30.300 0.053 0.000 1.196 3 R HN 0.254 nan 8.270 nan 0.000 0.444 4 F N 3.240 123.209 119.950 0.031 0.000 2.415 4 F HA 0.609 5.137 4.527 0.001 0.000 0.348 4 F C -0.841 174.969 175.800 0.017 0.000 1.119 4 F CA -0.124 57.891 58.000 0.026 0.000 1.069 4 F CB 1.766 40.800 39.000 0.056 0.000 1.124 4 F HN 0.395 nan 8.300 nan 0.000 0.472 5 S N 6.505 121.704 115.700 -0.835 0.000 2.536 5 S HA 0.613 5.084 4.470 0.001 0.000 0.271 5 S C -0.393 173.756 174.600 -0.752 0.000 1.134 5 S CA -0.692 57.108 58.200 -0.667 0.000 0.897 5 S CB 1.113 64.137 63.200 -0.294 0.000 1.094 5 S HN 0.790 nan 8.310 nan 0.000 0.473 6 I N 0.385 120.621 120.570 -0.557 0.000 3.426 6 I HA 0.504 4.675 4.170 0.001 0.000 0.329 6 I C 0.116 176.091 176.117 -0.236 0.000 1.553 6 I CA -0.541 60.512 61.300 -0.412 0.000 1.019 6 I CB 0.255 37.994 38.000 -0.436 0.000 1.376 6 I HN 0.579 nan 8.210 nan 0.000 0.525 7 E N 2.280 122.359 120.200 -0.202 0.000 2.608 7 E HA 0.079 4.430 4.350 0.001 0.000 0.259 7 E C 1.452 177.988 176.600 -0.107 0.000 0.951 7 E CA 1.266 57.588 56.400 -0.131 0.000 0.945 7 E CB 0.415 30.046 29.700 -0.114 0.000 0.916 7 E HN 0.708 nan 8.360 nan 0.000 0.477 8 G N 4.282 113.032 108.800 -0.084 0.000 2.269 8 G HA2 -0.363 3.597 3.960 0.001 0.000 0.277 8 G HA3 -0.363 3.597 3.960 0.001 0.000 0.277 8 G C 0.664 175.525 174.900 -0.065 0.000 1.008 8 G CA 0.955 46.015 45.100 -0.067 0.000 0.774 8 G HN 0.670 nan 8.290 nan 0.000 0.511 9 K N 0.094 120.448 120.400 -0.078 0.000 2.525 9 K HA 0.218 4.538 4.320 0.001 0.000 0.192 9 K C 1.585 178.156 176.600 -0.048 0.000 1.029 9 K CA 0.562 56.806 56.287 -0.070 0.000 1.029 9 K CB 0.052 32.495 32.500 -0.094 0.000 0.814 9 K HN 0.430 nan 8.250 nan 0.000 0.503 10 S N 0.956 116.632 115.700 -0.041 0.000 3.549 10 S HA -0.152 4.318 4.470 0.001 0.000 0.366 10 S C -0.061 174.530 174.600 -0.015 0.000 1.012 10 S CA 0.351 58.536 58.200 -0.026 0.000 1.141 10 S CB -1.625 61.562 63.200 -0.022 0.000 0.910 10 S HN 0.314 nan 8.310 nan 0.000 0.471 11 L N 1.019 122.236 121.223 -0.011 0.000 2.281 11 L HA 0.320 4.661 4.340 0.001 0.000 0.285 11 L C 0.658 177.542 176.870 0.023 0.000 1.074 11 L CA -0.158 54.688 54.840 0.009 0.000 0.817 11 L CB 0.739 42.813 42.059 0.025 0.000 1.168 11 L HN 0.182 nan 8.230 nan 0.000 0.434 12 K N 5.487 125.899 120.400 0.020 0.000 2.292 12 K HA 0.347 4.667 4.320 0.001 0.000 0.290 12 K C -0.810 175.807 176.600 0.028 0.000 1.083 12 K CA -0.342 55.959 56.287 0.024 0.000 0.918 12 K CB 0.279 32.789 32.500 0.017 0.000 1.089 12 K HN 0.592 nan 8.250 nan 0.000 0.473 13 L N 5.477 126.723 121.223 0.038 0.000 2.371 13 L HA 0.206 4.547 4.340 0.001 0.000 0.262 13 L C -0.144 176.736 176.870 0.017 0.000 1.054 13 L CA -0.632 54.224 54.840 0.027 0.000 0.924 13 L CB 1.017 43.104 42.059 0.046 0.000 1.295 13 L HN 0.687 nan 8.230 nan 0.000 0.441 14 D N 1.787 122.191 120.400 0.007 0.000 2.219 14 D HA 0.083 4.723 4.640 0.001 0.000 0.205 14 D C 0.773 177.067 176.300 -0.009 0.000 0.970 14 D CA 0.877 54.882 54.000 0.008 0.000 0.851 14 D CB 0.386 41.188 40.800 0.002 0.000 0.943 14 D HN 0.548 nan 8.370 nan 0.000 0.488 15 A N -0.343 122.454 122.820 -0.039 0.000 2.599 15 A HA 0.438 4.758 4.320 0.001 0.000 0.294 15 A C -1.561 175.924 177.584 -0.166 0.000 1.055 15 A CA -0.747 51.243 52.037 -0.078 0.000 0.683 15 A CB 0.919 19.884 19.000 -0.059 0.000 1.278 15 A HN -0.062 nan 8.150 nan 0.000 0.412 16 I N 3.191 123.576 120.570 -0.307 0.000 2.347 16 I HA 0.206 4.376 4.170 0.001 0.000 0.294 16 I C 1.413 177.256 176.117 -0.457 0.000 1.090 16 I CA 0.403 61.370 61.300 -0.556 0.000 1.314 16 I CB -0.100 37.155 38.000 -1.242 0.000 1.423 16 I HN 0.813 nan 8.210 nan 0.000 0.503 17 T N 1.864 116.252 114.554 -0.277 0.000 2.900 17 T HA 0.068 4.419 4.350 0.001 0.000 0.307 17 T C 1.397 175.973 174.700 -0.206 0.000 1.065 17 T CA -0.330 61.659 62.100 -0.185 0.000 1.105 17 T CB 0.594 69.399 68.868 -0.104 0.000 0.979 17 T HN 0.649 nan 8.240 nan 0.000 0.544 18 T N 0.800 115.273 114.554 -0.135 0.000 2.849 18 T HA -0.098 4.252 4.350 0.001 0.000 0.270 18 T C 1.691 176.345 174.700 -0.078 0.000 1.066 18 T CA 1.067 63.107 62.100 -0.101 0.000 1.130 18 T CB -0.218 68.619 68.868 -0.052 0.000 0.864 18 T HN 0.660 nan 8.240 nan 0.000 0.481 19 E N 2.032 122.191 120.200 -0.068 0.000 1.998 19 E HA -0.135 4.215 4.350 0.001 0.000 0.195 19 E C 2.069 178.649 176.600 -0.034 0.000 0.994 19 E CA 1.659 58.035 56.400 -0.040 0.000 0.835 19 E CB -0.439 29.242 29.700 -0.031 0.000 0.786 19 E HN 0.625 nan 8.360 nan 0.000 0.467 20 D N 0.411 120.791 120.400 -0.033 0.000 2.221 20 D HA -0.208 4.433 4.640 0.001 0.000 0.204 20 D C 1.757 178.075 176.300 0.029 0.000 0.982 20 D CA 1.363 55.373 54.000 0.017 0.000 0.857 20 D CB -0.604 40.234 40.800 0.063 0.000 0.934 20 D HN 0.367 nan 8.370 nan 0.000 0.475 21 E N 0.738 120.865 120.200 -0.122 0.000 2.160 21 E HA -0.273 4.078 4.350 0.001 0.000 0.195 21 E C 1.776 178.379 176.600 0.005 0.000 0.991 21 E CA 1.039 57.304 56.400 -0.226 0.000 0.810 21 E CB -0.055 29.428 29.700 -0.361 0.000 0.742 21 E HN 0.308 nan 8.360 nan 0.000 0.466 22 K N -0.257 120.150 120.400 0.012 0.000 2.444 22 K HA -0.006 4.315 4.320 0.001 0.000 0.193 22 K C 1.305 177.935 176.600 0.051 0.000 1.024 22 K CA 0.765 57.077 56.287 0.042 0.000 1.077 22 K CB 0.314 32.828 32.500 0.023 0.000 0.833 22 K HN 0.178 nan 8.250 nan 0.000 0.517 23 S N -1.827 113.906 115.700 0.055 0.000 3.517 23 S HA 0.021 4.492 4.470 0.001 0.000 0.173 23 S C 1.639 176.276 174.600 0.062 0.000 0.785 23 S CA 0.164 58.393 58.200 0.048 0.000 0.932 23 S CB -0.429 62.785 63.200 0.023 0.000 1.213 23 S HN -0.087 nan 8.310 nan 0.000 0.772 24 V N 1.925 121.861 119.914 0.036 0.000 2.226 24 V HA -0.229 3.892 4.120 0.001 0.000 0.254 24 V C 1.984 178.047 176.094 -0.051 0.000 1.065 24 V CA 2.478 64.737 62.300 -0.068 0.000 1.039 24 V CB -1.225 30.500 31.823 -0.163 0.000 0.653 24 V HN 0.605 nan 8.190 nan 0.000 0.450 25 F N 0.164 120.196 119.950 0.136 0.000 2.664 25 F HA 0.513 5.041 4.527 0.001 0.000 0.301 25 F C 1.839 177.652 175.800 0.022 0.000 1.126 25 F CA 0.190 58.252 58.000 0.103 0.000 1.373 25 F CB -1.048 38.038 39.000 0.144 0.000 1.042 25 F HN 0.037 nan 8.300 nan 0.000 0.535 26 A N 0.177 123.102 122.820 0.174 0.000 1.903 26 A HA -0.204 4.117 4.320 0.001 0.000 0.219 26 A C 2.369 179.988 177.584 0.059 0.000 1.191 26 A CA 2.430 54.539 52.037 0.120 0.000 0.638 26 A CB -1.083 17.971 19.000 0.090 0.000 0.823 26 A HN 0.207 nan 8.150 nan 0.000 0.451 27 V N 0.056 119.979 119.914 0.015 0.000 2.255 27 V HA -0.294 3.826 4.120 0.001 0.000 0.247 27 V C 2.496 178.498 176.094 -0.153 0.000 1.051 27 V CA 2.033 64.311 62.300 -0.035 0.000 1.018 27 V CB -0.861 31.006 31.823 0.073 0.000 0.641 27 V HN 0.602 nan 8.190 nan 0.000 0.445 28 L N -1.121 119.858 121.223 -0.407 0.000 2.270 28 L HA -0.236 4.104 4.340 0.001 0.000 0.217 28 L C 2.282 179.067 176.870 -0.142 0.000 1.107 28 L CA 1.121 55.762 54.840 -0.331 0.000 0.772 28 L CB -0.379 41.464 42.059 -0.361 0.000 0.902 28 L HN 0.341 nan 8.230 nan 0.000 0.439 29 L N -0.396 120.803 121.223 -0.040 0.000 2.189 29 L HA -0.094 4.246 4.340 0.001 0.000 0.199 29 L C 2.367 179.230 176.870 -0.012 0.000 1.074 29 L CA 1.386 56.223 54.840 -0.006 0.000 0.783 29 L CB -0.274 41.850 42.059 0.108 0.000 0.955 29 L HN 0.283 nan 8.230 nan 0.000 0.460 30 E N -1.216 118.987 120.200 0.006 0.000 2.476 30 E HA 0.002 4.352 4.350 0.001 0.000 0.191 30 E C -0.516 176.085 176.600 0.001 0.000 1.064 30 E CA 0.104 56.509 56.400 0.008 0.000 0.866 30 E CB -0.038 29.674 29.700 0.021 0.000 0.952 30 E HN 0.284 nan 8.360 nan 0.000 0.492 31 D N 0.978 121.371 120.400 -0.011 0.000 2.890 31 D HA 0.060 4.701 4.640 0.001 0.000 0.233 31 D C -0.889 175.404 176.300 -0.012 0.000 1.306 31 D CA -0.704 53.295 54.000 -0.003 0.000 0.929 31 D CB 1.587 42.394 40.800 0.012 0.000 1.512 31 D HN 0.049 nan 8.370 nan 0.000 0.568 32 D N 0.783 121.179 120.400 -0.006 0.000 2.369 32 D HA 0.021 4.662 4.640 0.001 0.000 0.211 32 D C 1.330 177.635 176.300 0.008 0.000 1.077 32 D CA 0.119 54.114 54.000 -0.008 0.000 0.842 32 D CB 0.239 41.032 40.800 -0.012 0.000 0.947 32 D HN 0.179 nan 8.370 nan 0.000 0.509 33 S N -0.052 115.658 115.700 0.017 0.000 2.522 33 S HA -0.009 4.461 4.470 0.001 0.000 0.227 33 S C 0.945 175.567 174.600 0.036 0.000 0.986 33 S CA -0.403 57.812 58.200 0.026 0.000 0.929 33 S CB -0.710 62.507 63.200 0.028 0.000 0.769 33 S HN 0.084 nan 8.310 nan 0.000 0.529 34 V N 3.028 122.967 119.914 0.041 0.000 2.703 34 V HA -0.106 4.015 4.120 0.001 0.000 0.300 34 V C 1.224 177.354 176.094 0.060 0.000 1.063 34 V CA 0.854 63.193 62.300 0.065 0.000 1.240 34 V CB -0.518 31.350 31.823 0.076 0.000 0.845 34 V HN 0.518 nan 8.190 nan 0.000 0.476 35 K N 2.953 123.390 120.400 0.062 0.000 2.334 35 K HA 0.195 4.516 4.320 0.001 0.000 0.195 35 K C 0.684 177.308 176.600 0.040 0.000 1.045 35 K CA 0.306 56.621 56.287 0.047 0.000 1.004 35 K CB 0.719 33.248 32.500 0.049 0.000 0.837 35 K HN 0.786 nan 8.250 nan 0.000 0.510 36 E N 0.842 121.082 120.200 0.066 0.000 2.293 36 E HA 0.420 4.771 4.350 0.001 0.000 0.270 36 E C -1.488 175.191 176.600 0.131 0.000 0.879 36 E CA -0.547 55.892 56.400 0.065 0.000 0.756 36 E CB 1.668 31.396 29.700 0.045 0.000 1.208 36 E HN -0.034 nan 8.360 nan 0.000 0.428 37 I N 3.810 124.470 120.570 0.150 0.000 2.500 37 I HA 0.268 4.439 4.170 0.001 0.000 0.286 37 I C -1.099 175.168 176.117 0.250 0.000 1.063 37 I CA -0.897 60.567 61.300 0.273 0.000 1.062 37 I CB 1.955 40.197 38.000 0.403 0.000 1.223 37 I HN 0.239 nan 8.210 nan 0.000 0.435 38 V N 7.271 127.260 119.914 0.125 0.000 2.384 38 V HA 0.372 4.493 4.120 0.001 0.000 0.287 38 V C 0.551 176.652 176.094 0.011 0.000 1.020 38 V CA -0.255 62.084 62.300 0.065 0.000 0.850 38 V CB 1.774 33.573 31.823 -0.040 0.000 0.987 38 V HN 0.653 nan 8.190 nan 0.000 0.436 39 L N 2.026 123.283 121.223 0.056 0.000 2.817 39 L HA 0.248 4.588 4.340 0.001 0.000 0.248 39 L C 1.064 177.891 176.870 -0.072 0.000 1.133 39 L CA 0.075 54.888 54.840 -0.045 0.000 0.935 39 L CB 0.651 42.606 42.059 -0.173 0.000 1.266 39 L HN 0.579 nan 8.230 nan 0.000 0.535 40 S N 0.954 116.632 115.700 -0.037 0.000 2.558 40 S HA 0.275 4.745 4.470 0.001 0.000 0.291 40 S C 1.235 175.794 174.600 -0.069 0.000 1.306 40 S CA 0.855 59.023 58.200 -0.053 0.000 1.056 40 S CB 0.650 63.831 63.200 -0.032 0.000 0.836 40 S HN 0.601 nan 8.310 nan 0.000 0.504 41 G N 2.282 111.042 108.800 -0.067 0.000 2.130 41 G HA2 -0.180 3.781 3.960 0.001 0.000 0.216 41 G HA3 -0.180 3.781 3.960 0.001 0.000 0.216 41 G C -0.224 174.644 174.900 -0.054 0.000 0.999 41 G CA -0.311 44.754 45.100 -0.058 0.000 0.686 41 G HN 0.633 nan 8.290 nan 0.000 0.515 42 N N -0.966 117.698 118.700 -0.060 0.000 3.102 42 N HA 0.679 5.419 4.740 0.001 0.000 0.299 42 N C -1.158 174.328 175.510 -0.039 0.000 1.482 42 N CA -0.300 52.727 53.050 -0.040 0.000 0.785 42 N CB 1.521 39.992 38.487 -0.028 0.000 1.680 42 N HN 0.017 nan 8.380 nan 0.000 0.594 43 T N 1.108 115.660 114.554 -0.003 0.000 2.934 43 T HA 0.469 4.819 4.350 0.001 0.000 0.328 43 T C 0.068 174.805 174.700 0.061 0.000 1.068 43 T CA -0.356 61.766 62.100 0.035 0.000 1.018 43 T CB 0.192 69.095 68.868 0.057 0.000 1.009 43 T HN 0.264 nan 8.240 nan 0.000 0.471 44 I N 3.259 123.869 120.570 0.066 0.000 2.301 44 I HA 0.377 4.547 4.170 0.001 0.000 0.292 44 I C 1.324 177.568 176.117 0.212 0.000 1.046 44 I CA -0.358 61.001 61.300 0.098 0.000 1.282 44 I CB 0.737 38.736 38.000 -0.001 0.000 1.409 44 I HN 0.634 nan 8.210 nan 0.000 0.484 45 G N 3.858 112.730 108.800 0.121 0.000 2.621 45 G HA2 0.180 4.140 3.960 0.001 0.000 0.271 45 G HA3 0.180 4.140 3.960 0.001 0.000 0.271 45 G C 0.813 175.765 174.900 0.088 0.000 1.236 45 G CA -0.269 44.890 45.100 0.098 0.000 0.958 45 G HN 0.550 nan 8.290 nan 0.000 0.512 46 T N 0.116 114.703 114.554 0.054 0.000 2.595 46 T HA -0.116 4.234 4.350 0.001 0.000 0.264 46 T C 2.258 176.982 174.700 0.041 0.000 1.058 46 T CA 1.538 63.664 62.100 0.043 0.000 1.166 46 T CB -0.234 68.646 68.868 0.019 0.000 0.863 46 T HN 0.446 nan 8.240 nan 0.000 0.415 47 E N 1.038 121.255 120.200 0.029 0.000 2.070 47 E HA -0.151 4.200 4.350 0.001 0.000 0.197 47 E C 2.482 179.109 176.600 0.044 0.000 1.004 47 E CA 1.420 57.838 56.400 0.031 0.000 0.805 47 E CB -0.701 29.007 29.700 0.013 0.000 0.744 47 E HN 0.477 nan 8.360 nan 0.000 0.451 48 A N 1.303 124.134 122.820 0.018 0.000 1.873 48 A HA -0.206 4.115 4.320 0.001 0.000 0.218 48 A C 2.465 180.078 177.584 0.047 0.000 1.193 48 A CA 2.829 54.862 52.037 -0.006 0.000 0.629 48 A CB -0.946 18.036 19.000 -0.030 0.000 0.826 48 A HN 0.315 nan 8.150 nan 0.000 0.447 49 A N -0.254 122.596 122.820 0.049 0.000 1.859 49 A HA -0.272 4.048 4.320 0.001 0.000 0.217 49 A C 2.255 179.865 177.584 0.044 0.000 1.198 49 A CA 2.355 54.419 52.037 0.045 0.000 0.629 49 A CB -0.688 18.360 19.000 0.080 0.000 0.830 49 A HN 0.611 nan 8.150 nan 0.000 0.446 50 R N -1.906 118.625 120.500 0.052 0.000 2.119 50 R HA -0.258 4.083 4.340 0.001 0.000 0.246 50 R C 2.006 178.330 176.300 0.039 0.000 1.146 50 R CA 2.267 58.390 56.100 0.039 0.000 0.962 50 R CB -0.495 29.832 30.300 0.044 0.000 0.863 50 R HN 0.734 nan 8.270 nan 0.000 0.442 51 W N 0.835 122.075 121.300 -0.100 0.000 2.379 51 W HA -0.095 4.566 4.660 0.001 0.000 0.307 51 W C 1.700 178.134 176.519 -0.143 0.000 1.200 51 W CA 1.376 58.644 57.345 -0.130 0.000 1.297 51 W CB -0.305 29.043 29.460 -0.187 0.000 1.140 51 W HN 0.046 nan 8.180 nan 0.000 0.507 52 L N 0.077 121.326 121.223 0.043 0.000 2.046 52 L HA -0.266 4.074 4.340 0.001 0.000 0.208 52 L C 2.787 179.562 176.870 -0.158 0.000 1.077 52 L CA 1.655 56.444 54.840 -0.084 0.000 0.747 52 L CB -1.439 40.622 42.059 0.003 0.000 0.896 52 L HN 0.021 nan 8.230 nan 0.000 0.432 53 S N -0.034 115.608 115.700 -0.097 0.000 2.387 53 S HA -0.253 4.217 4.470 0.001 0.000 0.230 53 S C 1.814 176.338 174.600 -0.126 0.000 1.035 53 S CA 1.936 60.092 58.200 -0.074 0.000 1.014 53 S CB -0.140 63.036 63.200 -0.040 0.000 0.836 53 S HN 0.522 nan 8.310 nan 0.000 0.466 54 E N 0.354 120.422 120.200 -0.221 0.000 2.112 54 E HA 0.039 4.389 4.350 0.001 0.000 0.190 54 E C 1.605 178.033 176.600 -0.287 0.000 0.979 54 E CA 0.705 56.961 56.400 -0.241 0.000 0.814 54 E CB -0.136 29.395 29.700 -0.281 0.000 0.762 54 E HN 0.515 nan 8.360 nan 0.000 0.460 55 N N 0.459 118.901 118.700 -0.431 0.000 2.461 55 N HA 0.060 4.800 4.740 0.001 0.000 0.188 55 N C 1.440 176.824 175.510 -0.210 0.000 1.134 55 N CA 0.519 53.331 53.050 -0.397 0.000 0.878 55 N CB 0.532 38.617 38.487 -0.671 0.000 0.972 55 N HN 0.223 nan 8.380 nan 0.000 0.456 56 I N 0.222 120.712 120.570 -0.135 0.000 3.081 56 I HA 0.035 4.205 4.170 0.001 0.000 0.274 56 I C 2.038 178.143 176.117 -0.019 0.000 1.178 56 I CA 0.137 61.422 61.300 -0.025 0.000 1.460 56 I CB 0.064 38.098 38.000 0.057 0.000 1.137 56 I HN -0.059 nan 8.210 nan 0.000 0.443 57 A N 0.660 123.454 122.820 -0.043 0.000 2.121 57 A HA -0.153 4.168 4.320 0.001 0.000 0.218 57 A C 2.286 179.853 177.584 -0.028 0.000 1.154 57 A CA 1.804 53.826 52.037 -0.025 0.000 0.679 57 A CB -0.517 18.462 19.000 -0.035 0.000 0.795 57 A HN 0.504 nan 8.150 nan 0.000 0.458 58 S N -1.133 114.537 115.700 -0.050 0.000 2.548 58 S HA 0.109 4.579 4.470 0.001 0.000 0.215 58 S C 0.601 175.186 174.600 -0.025 0.000 0.976 58 S CA -0.123 58.051 58.200 -0.043 0.000 0.908 58 S CB 0.049 63.207 63.200 -0.069 0.000 0.781 58 S HN 0.269 nan 8.310 nan 0.000 0.519 59 K N 2.576 122.967 120.400 -0.015 0.000 2.278 59 K HA 0.266 4.587 4.320 0.001 0.000 0.237 59 K C 0.216 176.826 176.600 0.018 0.000 1.229 59 K CA -0.173 56.115 56.287 0.003 0.000 1.155 59 K CB 0.291 32.800 32.500 0.014 0.000 1.590 59 K HN 0.174 nan 8.250 nan 0.000 0.290 60 K N 0.545 120.954 120.400 0.016 0.000 2.519 60 K HA -0.093 4.228 4.320 0.001 0.000 0.196 60 K C 0.316 176.934 176.600 0.032 0.000 1.041 60 K CA 0.770 57.072 56.287 0.025 0.000 0.954 60 K CB 0.287 32.798 32.500 0.019 0.000 0.774 60 K HN 0.343 nan 8.250 nan 0.000 0.480 61 D N 0.246 120.664 120.400 0.030 0.000 2.395 61 D HA 0.007 4.647 4.640 0.001 0.000 0.213 61 D C 0.075 176.395 176.300 0.033 0.000 1.110 61 D CA -0.292 53.730 54.000 0.035 0.000 0.835 61 D CB 0.262 41.083 40.800 0.034 0.000 0.965 61 D HN 0.007 nan 8.370 nan 0.000 0.505 62 L N 1.712 122.953 121.223 0.030 0.000 2.540 62 L HA -0.022 4.319 4.340 0.001 0.000 0.276 62 L C 1.092 177.950 176.870 -0.020 0.000 1.212 62 L CA 0.974 55.824 54.840 0.016 0.000 0.893 62 L CB 0.433 42.506 42.059 0.024 0.000 1.138 62 L HN -0.076 nan 8.230 nan 0.000 0.491 63 E N 4.798 124.949 120.200 -0.081 0.000 2.441 63 E HA 0.279 4.629 4.350 0.001 0.000 0.212 63 E C -0.365 175.979 176.600 -0.427 0.000 0.840 63 E CA 0.115 56.352 56.400 -0.272 0.000 1.143 63 E CB 0.849 30.423 29.700 -0.210 0.000 1.153 63 E HN 0.497 nan 8.360 nan 0.000 0.539 64 I N 1.230 121.678 120.570 -0.203 0.000 2.466 64 I HA 0.404 4.575 4.170 0.001 0.000 0.289 64 I C -1.043 174.996 176.117 -0.132 0.000 1.026 64 I CA -0.861 60.348 61.300 -0.151 0.000 1.078 64 I CB 2.091 40.048 38.000 -0.073 0.000 1.249 64 I HN -0.096 nan 8.210 nan 0.000 0.429 65 A N 5.069 127.756 122.820 -0.223 0.000 2.536 65 A HA 0.423 4.744 4.320 0.001 0.000 0.329 65 A C -0.375 176.947 177.584 -0.438 0.000 1.321 65 A CA -0.419 51.313 52.037 -0.507 0.000 0.804 65 A CB 0.368 18.834 19.000 -0.889 0.000 1.126 65 A HN 0.578 nan 8.150 nan 0.000 0.480 66 E N 2.575 122.717 120.200 -0.097 0.000 1.861 66 E HA 0.245 4.596 4.350 0.001 0.000 0.263 66 E C -0.744 176.077 176.600 0.369 0.000 1.137 66 E CA -0.119 56.312 56.400 0.052 0.000 0.944 66 E CB -0.250 29.473 29.700 0.038 0.000 1.092 66 E HN 0.670 nan 8.360 nan 0.000 0.420 67 F N 0.830 120.766 119.950 -0.023 0.000 2.772 67 F HA 0.174 4.701 4.527 0.001 0.000 0.302 67 F C 0.840 176.599 175.800 -0.069 0.000 1.136 67 F CA -0.690 57.278 58.000 -0.054 0.000 1.322 67 F CB 0.830 39.801 39.000 -0.049 0.000 0.967 67 F HN 0.016 nan 8.300 nan 0.000 0.513 68 S N 0.520 116.296 115.700 0.127 0.000 2.576 68 S HA 0.007 4.477 4.470 0.001 0.000 0.276 68 S C 0.097 174.685 174.600 -0.021 0.000 1.339 68 S CA -0.136 58.096 58.200 0.055 0.000 1.039 68 S CB 0.639 63.864 63.200 0.043 0.000 0.902 68 S HN 0.527 nan 8.310 nan 0.000 0.516 69 D N 0.630 121.000 120.400 -0.049 0.000 2.927 69 D HA -0.178 4.462 4.640 0.001 0.000 0.236 69 D C 0.122 176.338 176.300 -0.140 0.000 1.163 69 D CA 1.009 54.965 54.000 -0.074 0.000 0.801 69 D CB -1.311 39.464 40.800 -0.042 0.000 0.975 69 D HN 0.605 nan 8.370 nan 0.000 0.413 70 I N -2.352 118.043 120.570 -0.292 0.000 3.994 70 I HA 0.358 4.528 4.170 0.001 0.000 0.323 70 I C 0.151 175.949 176.117 -0.531 0.000 1.501 70 I CA -0.606 60.428 61.300 -0.443 0.000 1.112 70 I CB -0.003 37.621 38.000 -0.627 0.000 1.254 70 I HN 0.074 nan 8.210 nan 0.000 0.495 71 F N 1.436 121.383 119.950 -0.005 0.000 2.838 71 F HA 0.190 4.718 4.527 0.001 0.000 0.329 71 F C 0.913 176.706 175.800 -0.012 0.000 1.116 71 F CA -0.618 57.381 58.000 -0.002 0.000 1.155 71 F CB 0.834 39.838 39.000 0.006 0.000 1.106 71 F HN -0.030 nan 8.300 nan 0.000 0.538 72 T N -0.574 114.049 114.554 0.116 0.000 2.792 72 T HA 0.360 4.710 4.350 0.001 0.000 0.286 72 T C 1.226 175.964 174.700 0.063 0.000 0.970 72 T CA 0.793 62.933 62.100 0.066 0.000 1.187 72 T CB 0.778 69.660 68.868 0.025 0.000 0.915 72 T HN 0.632 nan 8.240 nan 0.000 0.529 73 G N 3.030 111.863 108.800 0.055 0.000 2.184 73 G HA2 -0.188 3.773 3.960 0.001 0.000 0.206 73 G HA3 -0.188 3.773 3.960 0.001 0.000 0.206 73 G C 0.159 175.086 174.900 0.045 0.000 0.995 73 G CA -0.544 44.581 45.100 0.042 0.000 0.651 73 G HN 0.847 nan 8.290 nan 0.000 0.511 74 R N 0.169 120.706 120.500 0.062 0.000 2.486 74 R HA 0.547 4.887 4.340 0.001 0.000 0.286 74 R C 0.277 176.582 176.300 0.008 0.000 0.999 74 R CA -0.696 55.428 56.100 0.040 0.000 0.993 74 R CB 1.983 32.319 30.300 0.060 0.000 1.084 74 R HN 0.060 nan 8.270 nan 0.000 0.487 75 V N 4.122 124.032 119.914 -0.008 0.000 2.493 75 V HA -0.096 4.025 4.120 0.001 0.000 0.292 75 V C 1.900 177.974 176.094 -0.033 0.000 1.016 75 V CA 0.434 62.725 62.300 -0.015 0.000 1.097 75 V CB 0.588 32.403 31.823 -0.014 0.000 0.947 75 V HN 0.818 nan 8.190 nan 0.000 0.479 76 K N 3.594 123.981 120.400 -0.021 0.000 2.044 76 K HA -0.279 4.041 4.320 0.001 0.000 0.224 76 K C 1.061 177.640 176.600 -0.034 0.000 1.056 76 K CA 2.752 59.026 56.287 -0.021 0.000 0.962 76 K CB -0.084 32.416 32.500 0.001 0.000 0.730 76 K HN 0.859 nan 8.250 nan 0.000 0.453 77 D N -0.094 120.292 120.400 -0.023 0.000 2.348 77 D HA -0.037 4.604 4.640 0.001 0.000 0.248 77 D C 0.499 176.774 176.300 -0.043 0.000 1.142 77 D CA 0.568 54.552 54.000 -0.026 0.000 0.904 77 D CB 0.254 41.046 40.800 -0.013 0.000 0.901 77 D HN 0.407 nan 8.370 nan 0.000 0.523 78 E N -0.517 119.644 120.200 -0.066 0.000 2.514 78 E HA 0.155 4.506 4.350 0.001 0.000 0.215 78 E C 1.636 178.158 176.600 -0.132 0.000 0.946 78 E CA -0.105 56.251 56.400 -0.073 0.000 1.038 78 E CB 0.568 30.237 29.700 -0.052 0.000 1.069 78 E HN 0.303 nan 8.360 nan 0.000 0.503 79 I N 1.962 122.403 120.570 -0.215 0.000 2.361 79 I HA -0.143 4.027 4.170 0.001 0.000 0.251 79 I C -0.829 175.097 176.117 -0.319 0.000 1.133 79 I CA 0.843 61.871 61.300 -0.454 0.000 1.413 79 I CB -1.120 36.517 38.000 -0.603 0.000 1.073 79 I HN 0.014 nan 8.210 nan 0.000 0.424 80 P HA -0.260 nan 4.420 nan 0.000 0.215 80 P C 1.517 178.775 177.300 -0.070 0.000 1.163 80 P CA 1.620 64.661 63.100 -0.098 0.000 0.894 80 P CB 0.006 31.668 31.700 -0.064 0.000 0.791 81 E N -0.751 119.414 120.200 -0.058 0.000 2.085 81 E HA -0.227 4.124 4.350 0.001 0.000 0.194 81 E C 1.913 178.512 176.600 -0.002 0.000 0.994 81 E CA 1.390 57.774 56.400 -0.026 0.000 0.801 81 E CB -0.536 29.152 29.700 -0.020 0.000 0.743 81 E HN 0.095 nan 8.360 nan 0.000 0.453 82 A N 0.764 123.585 122.820 0.001 0.000 1.898 82 A HA -0.131 4.190 4.320 0.001 0.000 0.216 82 A C 2.114 179.783 177.584 0.142 0.000 1.181 82 A CA 1.133 53.224 52.037 0.090 0.000 0.620 82 A CB -0.624 18.487 19.000 0.184 0.000 0.819 82 A HN 0.376 nan 8.150 nan 0.000 0.442 83 L N 0.191 121.485 121.223 0.118 0.000 2.046 83 L HA -0.145 4.196 4.340 0.001 0.000 0.208 83 L C 2.476 179.370 176.870 0.040 0.000 1.077 83 L CA 2.477 57.408 54.840 0.152 0.000 0.747 83 L CB -0.605 41.490 42.059 0.060 0.000 0.896 83 L HN 0.505 nan 8.230 nan 0.000 0.432 84 R N -0.703 119.799 120.500 0.004 0.000 2.081 84 R HA -0.147 4.194 4.340 0.001 0.000 0.235 84 R C 2.274 178.578 176.300 0.007 0.000 1.131 84 R CA 1.786 57.882 56.100 -0.005 0.000 0.960 84 R CB -0.386 29.909 30.300 -0.008 0.000 0.856 84 R HN 0.461 nan 8.270 nan 0.000 0.436 85 L N 0.629 121.864 121.223 0.020 0.000 2.093 85 L HA -0.173 4.167 4.340 0.001 0.000 0.208 85 L C 2.435 179.317 176.870 0.021 0.000 1.085 85 L CA 1.056 55.908 54.840 0.019 0.000 0.755 85 L CB -0.290 41.784 42.059 0.024 0.000 0.904 85 L HN 0.262 nan 8.230 nan 0.000 0.435 86 L N -0.797 120.452 121.223 0.043 0.000 2.007 86 L HA -0.191 4.150 4.340 0.001 0.000 0.205 86 L C 2.467 179.342 176.870 0.008 0.000 1.073 86 L CA 1.092 55.975 54.840 0.072 0.000 0.744 86 L CB -0.457 41.680 42.059 0.130 0.000 0.898 86 L HN 0.213 nan 8.230 nan 0.000 0.435 87 L N -0.588 120.577 121.223 -0.097 0.000 2.127 87 L HA -0.259 4.082 4.340 0.001 0.000 0.211 87 L C 2.623 179.414 176.870 -0.131 0.000 1.089 87 L CA 1.321 55.950 54.840 -0.352 0.000 0.757 87 L CB -0.591 41.236 42.059 -0.387 0.000 0.899 87 L HN 0.416 nan 8.230 nan 0.000 0.434 88 Q N -0.446 119.344 119.800 -0.016 0.000 2.224 88 Q HA -0.124 4.217 4.340 0.001 0.000 0.203 88 Q C 2.412 178.433 176.000 0.035 0.000 0.970 88 Q CA 1.279 57.107 55.803 0.041 0.000 0.865 88 Q CB -0.081 28.675 28.738 0.030 0.000 0.922 88 Q HN 0.572 nan 8.270 nan 0.000 0.445 89 A N 0.820 123.646 122.820 0.011 0.000 1.897 89 A HA -0.090 4.230 4.320 0.001 0.000 0.215 89 A C 2.035 179.630 177.584 0.019 0.000 1.181 89 A CA 0.712 52.758 52.037 0.015 0.000 0.620 89 A CB -0.521 18.488 19.000 0.015 0.000 0.821 89 A HN 0.251 nan 8.150 nan 0.000 0.443 90 L N -0.511 120.700 121.223 -0.020 0.000 2.079 90 L HA -0.172 4.169 4.340 0.001 0.000 0.210 90 L C 2.507 179.385 176.870 0.014 0.000 1.081 90 L CA 0.968 55.772 54.840 -0.061 0.000 0.752 90 L CB -0.595 41.301 42.059 -0.272 0.000 0.896 90 L HN 0.382 nan 8.230 nan 0.000 0.433 91 L N 0.172 121.469 121.223 0.122 0.000 2.189 91 L HA -0.230 4.111 4.340 0.001 0.000 0.214 91 L C 2.167 179.149 176.870 0.186 0.000 1.097 91 L CA 1.458 56.421 54.840 0.205 0.000 0.764 91 L CB -0.196 41.994 42.059 0.219 0.000 0.900 91 L HN 0.338 nan 8.230 nan 0.000 0.436 92 K N -1.248 119.222 120.400 0.116 0.000 2.444 92 K HA 0.084 4.405 4.320 0.001 0.000 0.193 92 K C 0.308 176.966 176.600 0.096 0.000 1.024 92 K CA -0.190 56.151 56.287 0.091 0.000 1.077 92 K CB 0.078 32.609 32.500 0.051 0.000 0.833 92 K HN 0.272 nan 8.250 nan 0.000 0.517 93 C N 3.495 122.876 119.300 0.135 0.000 2.200 93 C HA 0.182 4.642 4.460 0.001 0.000 0.328 93 C C -0.872 174.224 174.990 0.177 0.000 1.148 93 C CA -1.585 57.510 59.018 0.128 0.000 1.624 93 C CB 0.427 28.230 27.740 0.105 0.000 2.167 93 C HN 0.308 nan 8.230 nan 0.000 0.484 94 P HA -0.111 nan 4.420 nan 0.000 0.228 94 P C 0.664 177.995 177.300 0.051 0.000 1.151 94 P CA 1.353 64.492 63.100 0.064 0.000 0.770 94 P CB 0.260 31.984 31.700 0.040 0.000 0.786 95 K N -1.171 119.274 120.400 0.074 0.000 2.402 95 K HA 0.148 4.469 4.320 0.001 0.000 0.204 95 K C 0.413 177.059 176.600 0.076 0.000 1.056 95 K CA -0.558 55.777 56.287 0.080 0.000 1.069 95 K CB 0.191 32.739 32.500 0.080 0.000 0.888 95 K HN -0.018 nan 8.250 nan 0.000 0.546 96 L N 2.833 124.118 121.223 0.102 0.000 2.678 96 L HA -0.033 4.308 4.340 0.001 0.000 0.276 96 L C 0.651 177.614 176.870 0.155 0.000 1.142 96 L CA 0.794 55.691 54.840 0.095 0.000 0.961 96 L CB -0.186 42.012 42.059 0.232 0.000 1.291 96 L HN 0.257 nan 8.230 nan 0.000 0.476 97 H N 0.269 119.434 119.070 0.158 0.000 2.750 97 H HA 0.377 4.933 4.556 0.001 0.000 0.263 97 H C -0.059 175.386 175.328 0.195 0.000 0.964 97 H CA 0.021 56.147 56.048 0.130 0.000 1.205 97 H CB 0.005 29.828 29.762 0.101 0.000 1.454 97 H HN 0.447 nan 8.280 nan 0.000 0.503 98 T N 1.823 116.485 114.554 0.181 0.000 2.841 98 T HA 0.523 4.873 4.350 0.001 0.000 0.285 98 T C -1.303 173.485 174.700 0.146 0.000 0.991 98 T CA -0.510 61.780 62.100 0.316 0.000 0.966 98 T CB 2.090 71.180 68.868 0.369 0.000 0.962 98 T HN 0.271 nan 8.240 nan 0.000 0.438 99 V N 4.351 124.394 119.914 0.215 0.000 2.668 99 V HA 0.693 4.813 4.120 0.001 0.000 0.304 99 V C -1.448 174.754 176.094 0.181 0.000 1.071 99 V CA -0.841 61.511 62.300 0.086 0.000 0.894 99 V CB 1.656 33.527 31.823 0.081 0.000 1.008 99 V HN 0.844 nan 8.190 nan 0.000 0.425 100 R N 5.674 126.221 120.500 0.080 0.000 2.494 100 R HA 0.683 5.024 4.340 0.001 0.000 0.305 100 R C -0.684 175.711 176.300 0.159 0.000 0.959 100 R CA -0.653 55.542 56.100 0.158 0.000 0.864 100 R CB 2.126 32.436 30.300 0.016 0.000 1.159 100 R HN 0.802 nan 8.270 nan 0.000 0.446 101 L N 1.380 122.748 121.223 0.241 0.000 3.393 101 L HA 0.210 4.550 4.340 0.001 0.000 0.319 101 L C -0.317 176.696 176.870 0.238 0.000 1.309 101 L CA -0.145 54.872 54.840 0.295 0.000 0.962 101 L CB 1.253 43.578 42.059 0.444 0.000 1.391 101 L HN 0.529 nan 8.230 nan 0.000 0.607 102 S N -0.152 115.658 115.700 0.182 0.000 2.600 102 S HA 0.099 4.570 4.470 0.001 0.000 0.265 102 S C 0.313 174.940 174.600 0.045 0.000 1.325 102 S CA -0.323 57.964 58.200 0.146 0.000 1.002 102 S CB 0.417 63.731 63.200 0.189 0.000 0.921 102 S HN 0.421 nan 8.310 nan 0.000 0.554 103 D N 0.743 121.159 120.400 0.028 0.000 2.723 103 D HA -0.164 4.476 4.640 0.001 0.000 0.236 103 D C -0.743 175.501 176.300 -0.093 0.000 1.138 103 D CA 0.877 54.866 54.000 -0.017 0.000 0.676 103 D CB -1.782 39.023 40.800 0.008 0.000 1.069 103 D HN 0.590 nan 8.370 nan 0.000 0.430 104 N N -0.384 118.171 118.700 -0.241 0.000 2.352 104 N HA 0.498 5.239 4.740 0.001 0.000 0.291 104 N C -0.543 174.592 175.510 -0.625 0.000 1.040 104 N CA -0.585 52.225 53.050 -0.400 0.000 0.864 104 N CB 1.546 39.682 38.487 -0.584 0.000 1.440 104 N HN 0.120 nan 8.380 nan 0.000 0.483 105 A N 2.637 125.280 122.820 -0.294 0.000 2.544 105 A HA 0.290 4.610 4.320 0.001 0.000 0.301 105 A C -0.950 176.589 177.584 -0.075 0.000 1.368 105 A CA 0.150 52.088 52.037 -0.166 0.000 1.045 105 A CB -0.738 18.234 19.000 -0.048 0.000 1.129 105 A HN 0.505 nan 8.150 nan 0.000 0.540 106 F N 2.585 122.573 119.950 0.063 0.000 2.334 106 F HA 0.459 4.986 4.527 0.001 0.000 0.365 106 F C 1.163 176.980 175.800 0.027 0.000 1.124 106 F CA -0.979 57.047 58.000 0.044 0.000 1.166 106 F CB 0.794 39.839 39.000 0.075 0.000 1.355 106 F HN 0.588 nan 8.300 nan 0.000 0.532 107 G N 3.344 112.259 108.800 0.191 0.000 2.588 107 G HA2 0.280 4.240 3.960 0.001 0.000 0.278 107 G HA3 0.280 4.240 3.960 0.001 0.000 0.278 107 G C -1.696 173.255 174.900 0.086 0.000 1.307 107 G CA -1.248 43.915 45.100 0.105 0.000 1.016 107 G HN 0.319 nan 8.290 nan 0.000 0.503 108 P HA -0.173 nan 4.420 nan 0.000 0.216 108 P C 2.250 179.562 177.300 0.020 0.000 1.154 108 P CA 2.692 65.814 63.100 0.036 0.000 0.865 108 P CB -0.041 31.675 31.700 0.025 0.000 0.789 109 T N -3.013 111.549 114.554 0.014 0.000 2.821 109 T HA -0.038 4.312 4.350 0.001 0.000 0.267 109 T C 1.940 176.631 174.700 -0.016 0.000 1.046 109 T CA 1.118 63.216 62.100 -0.003 0.000 1.139 109 T CB -1.267 67.597 68.868 -0.007 0.000 0.871 109 T HN 0.013 nan 8.240 nan 0.000 0.454 110 A N 1.481 124.298 122.820 -0.004 0.000 2.070 110 A HA -0.095 4.226 4.320 0.001 0.000 0.220 110 A C 2.491 180.002 177.584 -0.121 0.000 1.159 110 A CA 1.064 53.071 52.037 -0.050 0.000 0.656 110 A CB -0.585 18.450 19.000 0.058 0.000 0.800 110 A HN 0.441 nan 8.150 nan 0.000 0.453 111 Q N 0.179 119.945 119.800 -0.056 0.000 1.985 111 Q HA -0.237 4.103 4.340 0.001 0.000 0.207 111 Q C 1.823 177.785 176.000 -0.063 0.000 0.996 111 Q CA 1.957 57.726 55.803 -0.057 0.000 0.851 111 Q CB -0.762 27.970 28.738 -0.009 0.000 0.921 111 Q HN 0.694 nan 8.270 nan 0.000 0.418 112 E N 0.206 120.382 120.200 -0.041 0.000 2.082 112 E HA -0.205 4.145 4.350 0.001 0.000 0.215 112 E C -0.418 176.165 176.600 -0.029 0.000 1.048 112 E CA 2.197 58.579 56.400 -0.030 0.000 0.869 112 E CB -1.868 27.819 29.700 -0.023 0.000 0.773 112 E HN 0.323 nan 8.360 nan 0.000 0.466 113 P HA -0.169 nan 4.420 nan 0.000 0.215 113 P C 1.553 178.846 177.300 -0.012 0.000 1.157 113 P CA 0.925 64.007 63.100 -0.030 0.000 0.874 113 P CB -0.014 31.648 31.700 -0.063 0.000 0.790 114 L N -0.851 120.320 121.223 -0.086 0.000 1.989 114 L HA -0.164 4.177 4.340 0.001 0.000 0.211 114 L C 2.317 179.213 176.870 0.042 0.000 1.071 114 L CA 1.806 56.607 54.840 -0.066 0.000 0.749 114 L CB -1.197 40.733 42.059 -0.214 0.000 0.890 114 L HN -0.113 nan 8.230 nan 0.000 0.431 115 I N -1.008 119.563 120.570 0.001 0.000 2.286 115 I HA -0.280 3.891 4.170 0.001 0.000 0.248 115 I C 2.238 178.361 176.117 0.010 0.000 1.115 115 I CA 1.320 62.619 61.300 -0.002 0.000 1.392 115 I CB -0.472 37.514 38.000 -0.022 0.000 1.065 115 I HN 0.350 nan 8.210 nan 0.000 0.418 116 D N 0.697 121.114 120.400 0.030 0.000 2.078 116 D HA -0.230 4.411 4.640 0.001 0.000 0.193 116 D C 2.010 178.348 176.300 0.064 0.000 0.990 116 D CA 1.434 55.456 54.000 0.037 0.000 0.827 116 D CB -0.142 40.685 40.800 0.046 0.000 0.975 116 D HN 0.183 nan 8.370 nan 0.000 0.451 117 F N 1.718 121.652 119.950 -0.027 0.000 2.011 117 F HA -0.221 4.306 4.527 0.001 0.000 0.296 117 F C 2.436 178.244 175.800 0.013 0.000 1.144 117 F CA 1.480 59.470 58.000 -0.017 0.000 1.185 117 F CB -0.850 38.123 39.000 -0.044 0.000 0.961 117 F HN -0.073 nan 8.300 nan 0.000 0.485 118 L N 0.280 121.449 121.223 -0.090 0.000 2.089 118 L HA -0.301 4.039 4.340 0.001 0.000 0.213 118 L C 2.598 179.361 176.870 -0.178 0.000 1.079 118 L CA 1.845 56.579 54.840 -0.178 0.000 0.758 118 L CB -1.098 40.961 42.059 -0.000 0.000 0.891 118 L HN 0.448 nan 8.230 nan 0.000 0.433 119 S N -1.389 114.242 115.700 -0.115 0.000 2.522 119 S HA -0.067 4.404 4.470 0.001 0.000 0.227 119 S C 1.652 176.193 174.600 -0.099 0.000 0.986 119 S CA 0.467 58.610 58.200 -0.094 0.000 0.929 119 S CB 0.045 63.205 63.200 -0.067 0.000 0.769 119 S HN 0.456 nan 8.310 nan 0.000 0.529 120 K N -0.328 119.992 120.400 -0.133 0.000 2.436 120 K HA 0.162 4.482 4.320 0.001 0.000 0.198 120 K C 0.410 176.942 176.600 -0.114 0.000 1.174 120 K CA -0.120 56.107 56.287 -0.100 0.000 0.951 120 K CB 0.041 32.509 32.500 -0.052 0.000 1.040 120 K HN 0.447 nan 8.250 nan 0.000 0.536 121 H N 2.797 121.638 119.070 -0.382 0.000 3.356 121 H HA -0.003 4.553 4.556 0.001 0.000 0.260 121 H C 0.514 175.709 175.328 -0.221 0.000 1.570 121 H CA 0.165 55.989 56.048 -0.373 0.000 1.547 121 H CB 0.328 29.622 29.762 -0.779 0.000 1.774 121 H HN 0.245 nan 8.280 nan 0.000 0.542 122 T N 0.954 115.338 114.554 -0.284 0.000 2.881 122 T HA -0.062 4.288 4.350 0.001 0.000 0.270 122 T C -0.970 173.562 174.700 -0.280 0.000 1.068 122 T CA 0.177 62.140 62.100 -0.227 0.000 1.131 122 T CB -0.582 68.201 68.868 -0.141 0.000 0.871 122 T HN 0.517 nan 8.240 nan 0.000 0.479 123 P HA 0.213 nan 4.420 nan 0.000 0.241 123 P C 0.607 177.774 177.300 -0.222 0.000 1.191 123 P CA -0.102 62.810 63.100 -0.314 0.000 0.771 123 P CB -0.238 31.278 31.700 -0.307 0.000 0.929 124 L N 1.299 122.351 121.223 -0.286 0.000 2.628 124 L HA -0.049 4.291 4.340 0.001 0.000 0.274 124 L C 1.076 177.906 176.870 -0.066 0.000 1.209 124 L CA 1.201 56.019 54.840 -0.038 0.000 0.930 124 L CB -0.419 41.645 42.059 0.009 0.000 1.183 124 L HN -0.084 nan 8.230 nan 0.000 0.492 125 E N 3.466 123.629 120.200 -0.062 0.000 2.391 125 E HA 0.177 4.527 4.350 0.001 0.000 0.206 125 E C -0.460 175.792 176.600 -0.581 0.000 0.851 125 E CA -0.019 56.177 56.400 -0.340 0.000 1.059 125 E CB 0.470 29.904 29.700 -0.443 0.000 1.065 125 E HN 0.615 nan 8.360 nan 0.000 0.512 126 H N 0.567 119.721 119.070 0.140 0.000 2.823 126 H HA 0.341 4.898 4.556 0.001 0.000 0.332 126 H C -1.238 174.182 175.328 0.153 0.000 0.980 126 H CA -0.691 55.433 56.048 0.125 0.000 1.286 126 H CB 1.909 31.833 29.762 0.269 0.000 1.541 126 H HN -0.023 nan 8.280 nan 0.000 0.521 127 L N 4.018 125.288 121.223 0.079 0.000 2.313 127 L HA 0.384 4.725 4.340 0.001 0.000 0.283 127 L C -1.572 175.278 176.870 -0.034 0.000 1.013 127 L CA -0.564 54.346 54.840 0.117 0.000 0.816 127 L CB 0.763 42.877 42.059 0.091 0.000 1.236 127 L HN 0.385 nan 8.230 nan 0.000 0.419 128 Y N 6.085 126.487 120.300 0.169 0.000 2.338 128 Y HA 0.579 5.130 4.550 0.001 0.000 0.328 128 Y C -0.488 175.525 175.900 0.189 0.000 0.965 128 Y CA -0.622 57.575 58.100 0.161 0.000 1.208 128 Y CB 1.715 40.250 38.460 0.124 0.000 1.132 128 Y HN 0.452 nan 8.280 nan 0.000 0.469 129 L N 4.808 126.211 121.223 0.300 0.000 2.594 129 L HA 0.319 4.659 4.340 0.001 0.000 0.245 129 L C -1.167 175.850 176.870 0.245 0.000 1.460 129 L CA -0.192 54.822 54.840 0.289 0.000 0.865 129 L CB -0.178 42.047 42.059 0.277 0.000 1.131 129 L HN 0.611 nan 8.230 nan 0.000 0.506 130 H N 2.347 121.510 119.070 0.154 0.000 2.467 130 H HA 0.305 4.861 4.556 0.001 0.000 0.326 130 H C -0.047 175.318 175.328 0.063 0.000 1.094 130 H CA -0.151 55.957 56.048 0.100 0.000 1.253 130 H CB 1.181 31.006 29.762 0.105 0.000 1.439 130 H HN 0.544 nan 8.280 nan 0.000 0.479 131 N N 3.809 122.381 118.700 -0.214 0.000 2.573 131 N HA -0.218 4.523 4.740 0.001 0.000 0.275 131 N C -1.230 174.251 175.510 -0.050 0.000 1.208 131 N CA 0.916 53.907 53.050 -0.098 0.000 0.688 131 N CB -1.228 37.284 38.487 0.042 0.000 0.882 131 N HN 0.790 nan 8.380 nan 0.000 0.548 132 N N 0.305 118.979 118.700 -0.044 0.000 2.143 132 N HA 0.303 5.043 4.740 0.001 0.000 0.229 132 N C 0.752 176.263 175.510 0.001 0.000 1.294 132 N CA 0.004 53.017 53.050 -0.062 0.000 0.883 132 N CB 0.889 39.388 38.487 0.020 0.000 1.148 132 N HN 0.544 nan 8.380 nan 0.000 0.511 133 G N 1.407 110.208 108.800 0.002 0.000 2.341 133 G HA2 -0.311 3.650 3.960 0.001 0.000 0.292 133 G HA3 -0.311 3.650 3.960 0.001 0.000 0.292 133 G C 0.811 175.746 174.900 0.058 0.000 1.021 133 G CA 0.589 45.701 45.100 0.020 0.000 0.905 133 G HN 0.321 nan 8.290 nan 0.000 0.508 134 L N -0.006 121.268 121.223 0.085 0.000 1.989 134 L HA 0.195 4.535 4.340 0.001 0.000 0.211 134 L C 2.052 178.977 176.870 0.092 0.000 1.071 134 L CA 1.564 56.475 54.840 0.119 0.000 0.749 134 L CB -0.813 41.338 42.059 0.152 0.000 0.890 134 L HN 1.422 nan 8.230 nan 0.000 0.431 135 G N -1.501 107.343 108.800 0.074 0.000 2.758 135 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 135 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 135 G C -2.048 172.901 174.900 0.082 0.000 1.389 135 G CA -0.311 44.827 45.100 0.063 0.000 0.845 135 G HN 0.080 nan 8.290 nan 0.000 0.572 136 P HA -0.186 nan 4.420 nan 0.000 0.215 136 P C 1.596 178.949 177.300 0.087 0.000 1.153 136 P CA 2.116 65.270 63.100 0.089 0.000 0.853 136 P CB 0.024 31.763 31.700 0.064 0.000 0.788 137 Q N 1.034 120.871 119.800 0.062 0.000 1.985 137 Q HA -0.140 4.201 4.340 0.001 0.000 0.207 137 Q C 2.604 178.638 176.000 0.056 0.000 0.996 137 Q CA 2.417 58.249 55.803 0.048 0.000 0.851 137 Q CB -1.760 27.000 28.738 0.037 0.000 0.921 137 Q HN 0.240 nan 8.270 nan 0.000 0.418 138 A N 0.790 123.652 122.820 0.070 0.000 1.930 138 A HA -0.025 4.296 4.320 0.001 0.000 0.217 138 A C 2.388 180.040 177.584 0.113 0.000 1.175 138 A CA 1.499 53.583 52.037 0.079 0.000 0.627 138 A CB -1.487 17.570 19.000 0.095 0.000 0.815 138 A HN 0.463 nan 8.150 nan 0.000 0.443 139 G N -0.073 108.826 108.800 0.165 0.000 2.556 139 G HA2 -0.159 3.802 3.960 0.001 0.000 0.220 139 G HA3 -0.159 3.802 3.960 0.001 0.000 0.220 139 G C 1.751 176.807 174.900 0.259 0.000 1.156 139 G CA 1.827 47.108 45.100 0.302 0.000 0.766 139 G HN 0.886 nan 8.290 nan 0.000 0.583 140 A N 0.437 123.327 122.820 0.117 0.000 1.930 140 A HA 0.044 4.365 4.320 0.001 0.000 0.217 140 A C 2.314 179.824 177.584 -0.124 0.000 1.175 140 A CA 1.923 53.936 52.037 -0.040 0.000 0.627 140 A CB -0.312 18.685 19.000 -0.006 0.000 0.815 140 A HN 0.412 nan 8.150 nan 0.000 0.443 141 K N -0.352 120.017 120.400 -0.052 0.000 2.097 141 K HA -0.086 4.234 4.320 0.001 0.000 0.206 141 K C 1.733 178.268 176.600 -0.109 0.000 1.049 141 K CA 1.281 57.528 56.287 -0.067 0.000 0.933 141 K CB -0.276 32.211 32.500 -0.022 0.000 0.717 141 K HN 0.385 nan 8.250 nan 0.000 0.442 142 I N 1.189 121.707 120.570 -0.087 0.000 2.202 142 I HA -0.206 3.965 4.170 0.001 0.000 0.242 142 I C 2.526 178.418 176.117 -0.374 0.000 1.091 142 I CA 1.240 62.472 61.300 -0.113 0.000 1.368 142 I CB -1.426 36.615 38.000 0.070 0.000 1.058 142 I HN 0.093 nan 8.210 nan 0.000 0.410 143 A N 0.745 123.127 122.820 -0.730 0.000 1.908 143 A HA -0.253 4.067 4.320 0.001 0.000 0.218 143 A C 2.557 179.783 177.584 -0.596 0.000 1.181 143 A CA 1.868 53.191 52.037 -1.190 0.000 0.627 143 A CB -0.716 17.285 19.000 -1.666 0.000 0.818 143 A HN 0.351 nan 8.150 nan 0.000 0.445 144 R N -0.498 119.772 120.500 -0.384 0.000 2.073 144 R HA -0.118 4.223 4.340 0.001 0.000 0.234 144 R C 2.371 178.558 176.300 -0.188 0.000 1.134 144 R CA 1.497 57.455 56.100 -0.236 0.000 0.952 144 R CB -0.448 29.755 30.300 -0.161 0.000 0.850 144 R HN 0.446 nan 8.270 nan 0.000 0.433 145 A N 1.117 123.834 122.820 -0.171 0.000 1.908 145 A HA -0.154 4.167 4.320 0.001 0.000 0.218 145 A C 2.214 179.726 177.584 -0.121 0.000 1.181 145 A CA 1.323 53.287 52.037 -0.122 0.000 0.627 145 A CB -0.591 18.353 19.000 -0.094 0.000 0.818 145 A HN 0.363 nan 8.150 nan 0.000 0.445 146 L N -1.036 120.086 121.223 -0.168 0.000 2.131 146 L HA -0.250 4.090 4.340 0.001 0.000 0.210 146 L C 2.826 179.705 176.870 0.015 0.000 1.092 146 L CA 1.443 56.217 54.840 -0.109 0.000 0.759 146 L CB -0.564 41.358 42.059 -0.229 0.000 0.903 146 L HN 0.509 nan 8.230 nan 0.000 0.435 147 Q N -0.379 119.366 119.800 -0.092 0.000 2.124 147 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 147 Q C 2.134 178.081 176.000 -0.088 0.000 0.977 147 Q CA 1.229 56.977 55.803 -0.093 0.000 0.850 147 Q CB -0.018 28.638 28.738 -0.137 0.000 0.901 147 Q HN 0.453 nan 8.270 nan 0.000 0.429 148 E N 0.395 120.545 120.200 -0.082 0.000 2.110 148 E HA -0.190 4.160 4.350 0.001 0.000 0.193 148 E C 1.997 178.559 176.600 -0.063 0.000 0.988 148 E CA 0.681 57.036 56.400 -0.075 0.000 0.804 148 E CB -0.032 29.625 29.700 -0.071 0.000 0.745 148 E HN 0.195 nan 8.360 nan 0.000 0.458 149 L N 1.077 122.276 121.223 -0.039 0.000 2.012 149 L HA -0.158 4.182 4.340 0.001 0.000 0.210 149 L C 2.230 179.094 176.870 -0.010 0.000 1.073 149 L CA 2.216 57.046 54.840 -0.018 0.000 0.748 149 L CB -0.770 41.297 42.059 0.013 0.000 0.891 149 L HN 0.005 nan 8.230 nan 0.000 0.431 150 A N -1.074 121.720 122.820 -0.043 0.000 1.908 150 A HA -0.172 4.148 4.320 0.001 0.000 0.218 150 A C 2.294 179.783 177.584 -0.160 0.000 1.181 150 A CA 2.139 54.031 52.037 -0.242 0.000 0.627 150 A CB -1.192 17.442 19.000 -0.610 0.000 0.818 150 A HN 0.338 nan 8.150 nan 0.000 0.445 151 V N 1.028 120.867 119.914 -0.126 0.000 2.295 151 V HA -0.274 3.846 4.120 0.001 0.000 0.246 151 V C 2.303 178.351 176.094 -0.077 0.000 1.049 151 V CA 2.186 64.427 62.300 -0.097 0.000 1.024 151 V CB -0.913 30.861 31.823 -0.083 0.000 0.648 151 V HN 0.580 nan 8.190 nan 0.000 0.447 152 N N 0.055 118.714 118.700 -0.069 0.000 2.166 152 N HA -0.151 4.589 4.740 0.001 0.000 0.186 152 N C 1.828 177.301 175.510 -0.062 0.000 1.019 152 N CA 1.246 54.259 53.050 -0.061 0.000 0.856 152 N CB -0.244 38.206 38.487 -0.061 0.000 0.993 152 N HN 0.526 nan 8.380 nan 0.000 0.426 153 K N 1.139 121.500 120.400 -0.065 0.000 2.025 153 K HA -0.108 4.213 4.320 0.001 0.000 0.207 153 K C 2.026 178.590 176.600 -0.060 0.000 1.049 153 K CA 1.025 57.275 56.287 -0.062 0.000 0.933 153 K CB -0.072 32.398 32.500 -0.050 0.000 0.714 153 K HN 0.095 nan 8.250 nan 0.000 0.438 154 K N 0.892 121.250 120.400 -0.069 0.000 2.063 154 K HA -0.181 4.140 4.320 0.001 0.000 0.208 154 K C 2.041 178.611 176.600 -0.049 0.000 1.048 154 K CA 1.431 57.681 56.287 -0.061 0.000 0.928 154 K CB -0.129 32.328 32.500 -0.071 0.000 0.713 154 K HN 0.147 nan 8.250 nan 0.000 0.442 155 A N 1.267 124.057 122.820 -0.050 0.000 1.858 155 A HA -0.155 4.165 4.320 0.001 0.000 0.216 155 A C 1.738 179.300 177.584 -0.036 0.000 1.190 155 A CA 1.807 53.819 52.037 -0.041 0.000 0.617 155 A CB -0.349 18.626 19.000 -0.041 0.000 0.827 155 A HN 0.343 nan 8.150 nan 0.000 0.443 156 K N -0.260 120.116 120.400 -0.040 0.000 2.487 156 K HA 0.055 4.375 4.320 0.001 0.000 0.192 156 K C -0.250 176.328 176.600 -0.035 0.000 1.027 156 K CA 0.257 56.521 56.287 -0.037 0.000 1.054 156 K CB 0.003 32.477 32.500 -0.043 0.000 0.824 156 K HN 0.474 nan 8.250 nan 0.000 0.510 157 N N 0.150 118.828 118.700 -0.036 0.000 2.725 157 N HA -0.191 4.549 4.740 0.001 0.000 0.249 157 N C -0.382 175.107 175.510 -0.034 0.000 1.103 157 N CA 0.874 53.905 53.050 -0.032 0.000 0.707 157 N CB -1.264 37.208 38.487 -0.024 0.000 1.043 157 N HN 0.336 nan 8.380 nan 0.000 0.553 158 A N 0.745 123.539 122.820 -0.044 0.000 2.296 158 A HA 0.551 4.872 4.320 0.001 0.000 0.264 158 A C -1.394 176.162 177.584 -0.046 0.000 1.097 158 A CA -0.699 51.308 52.037 -0.050 0.000 0.811 158 A CB 0.116 19.073 19.000 -0.071 0.000 1.072 158 A HN 0.093 nan 8.150 nan 0.000 0.495 159 P HA 0.273 nan 4.420 nan 0.000 0.272 159 P C -2.736 174.531 177.300 -0.056 0.000 1.230 159 P CA -0.992 62.079 63.100 -0.049 0.000 0.788 159 P CB -0.078 31.591 31.700 -0.052 0.000 0.949 160 P HA 0.186 nan 4.420 nan 0.000 0.281 160 P C -0.438 176.815 177.300 -0.079 0.000 1.249 160 P CA -0.564 62.512 63.100 -0.040 0.000 0.810 160 P CB 0.692 32.369 31.700 -0.039 0.000 1.008 161 L N 3.272 124.485 121.223 -0.016 0.000 2.455 161 L HA 0.104 4.444 4.340 0.001 0.000 0.272 161 L C 1.374 178.154 176.870 -0.150 0.000 1.174 161 L CA 0.678 55.448 54.840 -0.115 0.000 0.869 161 L CB -0.012 41.940 42.059 -0.179 0.000 1.130 161 L HN 0.338 nan 8.230 nan 0.000 0.474 162 R N 1.935 122.288 120.500 -0.244 0.000 2.435 162 R HA 0.318 4.659 4.340 0.001 0.000 0.221 162 R C -0.286 176.004 176.300 -0.018 0.000 0.885 162 R CA -0.084 55.901 56.100 -0.192 0.000 1.018 162 R CB 0.384 30.534 30.300 -0.250 0.000 1.259 162 R HN 0.605 nan 8.270 nan 0.000 0.597 163 S N 1.272 116.967 115.700 -0.008 0.000 2.557 163 S HA 0.566 5.037 4.470 0.001 0.000 0.291 163 S C -0.618 173.953 174.600 -0.049 0.000 1.116 163 S CA -0.561 57.672 58.200 0.054 0.000 0.992 163 S CB 2.209 65.543 63.200 0.223 0.000 1.028 163 S HN 0.076 nan 8.310 nan 0.000 0.484 164 I N 3.776 124.325 120.570 -0.035 0.000 2.476 164 I HA 0.347 4.518 4.170 0.001 0.000 0.281 164 I C -1.197 174.891 176.117 -0.047 0.000 1.040 164 I CA -0.455 60.841 61.300 -0.007 0.000 1.094 164 I CB 1.203 39.297 38.000 0.158 0.000 1.219 164 I HN 0.419 nan 8.210 nan 0.000 0.450 165 I N 5.510 125.993 120.570 -0.144 0.000 2.330 165 I HA 0.220 4.391 4.170 0.001 0.000 0.286 165 I C -0.224 175.932 176.117 0.065 0.000 1.025 165 I CA -0.427 60.834 61.300 -0.065 0.000 1.197 165 I CB 1.152 39.066 38.000 -0.144 0.000 1.358 165 I HN 0.589 nan 8.210 nan 0.000 0.467 166 C N 5.946 125.273 119.300 0.045 0.000 3.164 166 C HA 0.779 5.239 4.460 0.001 0.000 0.250 166 C C 0.444 175.396 174.990 -0.063 0.000 1.151 166 C CA -0.167 58.860 59.018 0.015 0.000 1.449 166 C CB -0.300 27.408 27.740 -0.054 0.000 1.825 166 C HN 0.951 nan 8.230 nan 0.000 0.478 167 G N 1.644 110.407 108.800 -0.062 0.000 2.685 167 G HA2 0.643 4.603 3.960 0.001 0.000 0.298 167 G HA3 0.643 4.603 3.960 0.001 0.000 0.298 167 G C -0.237 174.329 174.900 -0.557 0.000 1.277 167 G CA -0.690 44.283 45.100 -0.212 0.000 0.986 167 G HN 0.755 nan 8.290 nan 0.000 0.487 168 R N -0.480 119.818 120.500 -0.337 0.000 3.333 168 R HA -0.146 4.194 4.340 0.001 0.000 0.256 168 R C -0.203 175.979 176.300 -0.197 0.000 1.010 168 R CA 0.625 56.566 56.100 -0.265 0.000 0.680 168 R CB -1.050 29.047 30.300 -0.339 0.000 1.102 168 R HN 0.425 nan 8.270 nan 0.000 0.440 169 N N 0.565 119.189 118.700 -0.126 0.000 2.305 169 N HA 0.084 4.825 4.740 0.001 0.000 0.248 169 N C -0.626 174.878 175.510 -0.010 0.000 1.290 169 N CA -0.279 52.742 53.050 -0.049 0.000 0.873 169 N CB 0.579 39.057 38.487 -0.015 0.000 1.261 169 N HN 0.229 nan 8.380 nan 0.000 0.504 170 R N 0.955 121.442 120.500 -0.021 0.000 3.109 170 R HA -0.174 4.166 4.340 0.001 0.000 0.241 170 R C 0.856 177.168 176.300 0.020 0.000 0.882 170 R CA 0.173 56.274 56.100 0.001 0.000 0.604 170 R CB -1.873 28.434 30.300 0.013 0.000 1.040 170 R HN 0.316 nan 8.270 nan 0.000 0.480 171 L N 0.200 121.424 121.223 0.001 0.000 2.156 171 L HA -0.050 4.290 4.340 0.001 0.000 0.208 171 L C 1.059 177.955 176.870 0.043 0.000 1.095 171 L CA 0.969 55.826 54.840 0.029 0.000 0.770 171 L CB -0.347 41.663 42.059 -0.082 0.000 0.914 171 L HN 0.477 nan 8.230 nan 0.000 0.439 172 E N -0.550 119.660 120.200 0.017 0.000 7.563 172 E HA -0.334 4.017 4.350 0.001 0.000 0.162 172 E C 0.416 177.037 176.600 0.035 0.000 1.472 172 E CA 1.004 57.418 56.400 0.024 0.000 2.554 172 E CB -0.580 29.138 29.700 0.030 0.000 1.647 172 E HN 0.383 nan 8.360 nan 0.000 0.440 173 N N 0.087 118.805 118.700 0.029 0.000 2.331 173 N HA -0.094 4.647 4.740 0.001 0.000 0.180 173 N C 1.745 177.277 175.510 0.035 0.000 1.019 173 N CA 0.482 53.548 53.050 0.028 0.000 0.881 173 N CB -0.207 38.286 38.487 0.010 0.000 0.972 173 N HN 0.496 nan 8.380 nan 0.000 0.435 174 G N 1.536 110.361 108.800 0.041 0.000 2.545 174 G HA2 -0.316 3.644 3.960 0.001 0.000 0.217 174 G HA3 -0.316 3.644 3.960 0.001 0.000 0.217 174 G C 1.510 176.454 174.900 0.074 0.000 1.218 174 G CA 1.337 46.463 45.100 0.044 0.000 0.787 174 G HN 0.440 nan 8.290 nan 0.000 0.571 175 S N -0.399 115.382 115.700 0.136 0.000 2.660 175 S HA 0.163 4.634 4.470 0.001 0.000 0.223 175 S C 2.050 176.853 174.600 0.337 0.000 0.963 175 S CA 0.923 59.259 58.200 0.226 0.000 0.932 175 S CB 0.011 63.418 63.200 0.345 0.000 0.775 175 S HN 0.122 nan 8.310 nan 0.000 0.531 176 M N 2.970 122.710 119.600 0.233 0.000 2.175 176 M HA -0.013 4.468 4.480 0.001 0.000 0.264 176 M C 2.051 178.541 176.300 0.317 0.000 1.063 176 M CA 1.498 56.969 55.300 0.285 0.000 1.119 176 M CB -0.513 32.200 32.600 0.188 0.000 1.377 176 M HN 0.583 nan 8.290 nan 0.000 0.415 177 K N -1.486 118.984 120.400 0.116 0.000 2.148 177 K HA -0.152 4.168 4.320 0.001 0.000 0.204 177 K C 1.875 178.591 176.600 0.193 0.000 1.050 177 K CA 1.560 57.928 56.287 0.135 0.000 0.942 177 K CB -0.374 32.077 32.500 -0.082 0.000 0.724 177 K HN 0.113 nan 8.250 nan 0.000 0.446 178 E N 0.687 120.950 120.200 0.105 0.000 2.072 178 E HA -0.097 4.254 4.350 0.001 0.000 0.190 178 E C 1.467 178.015 176.600 -0.087 0.000 0.982 178 E CA 1.307 57.694 56.400 -0.023 0.000 0.803 178 E CB -0.283 29.355 29.700 -0.103 0.000 0.755 178 E HN 0.471 nan 8.360 nan 0.000 0.453 179 W N 0.610 121.912 121.300 0.003 0.000 2.374 179 W HA -0.048 4.612 4.660 0.001 0.000 0.288 179 W C 2.328 178.811 176.519 -0.060 0.000 1.218 179 W CA 1.376 58.662 57.345 -0.100 0.000 1.245 179 W CB -0.418 29.038 29.460 -0.007 0.000 1.126 179 W HN 0.148 nan 8.180 nan 0.000 0.545 180 A N 0.414 123.452 122.820 0.364 0.000 1.908 180 A HA -0.249 4.072 4.320 0.001 0.000 0.218 180 A C 1.876 179.573 177.584 0.189 0.000 1.181 180 A CA 2.024 54.272 52.037 0.351 0.000 0.627 180 A CB -0.688 18.460 19.000 0.246 0.000 0.818 180 A HN 0.298 nan 8.150 nan 0.000 0.445 181 K N -0.957 119.490 120.400 0.078 0.000 2.057 181 K HA -0.097 4.223 4.320 0.001 0.000 0.207 181 K C 2.117 178.676 176.600 -0.069 0.000 1.049 181 K CA 1.738 58.014 56.287 -0.018 0.000 0.931 181 K CB -0.384 32.088 32.500 -0.047 0.000 0.714 181 K HN 0.497 nan 8.250 nan 0.000 0.440 182 T N 0.770 115.226 114.554 -0.163 0.000 2.684 182 T HA -0.141 4.209 4.350 0.001 0.000 0.267 182 T C 1.532 176.181 174.700 -0.085 0.000 1.036 182 T CA 1.442 63.397 62.100 -0.242 0.000 1.148 182 T CB -0.338 68.189 68.868 -0.568 0.000 0.863 182 T HN 0.165 nan 8.240 nan 0.000 0.436 183 F N 1.254 121.320 119.950 0.193 0.000 2.325 183 F HA -0.022 4.505 4.527 0.001 0.000 0.299 183 F C 2.751 178.634 175.800 0.138 0.000 1.090 183 F CA 0.515 58.641 58.000 0.210 0.000 1.392 183 F CB -0.342 38.800 39.000 0.237 0.000 1.053 183 F HN 0.149 nan 8.300 nan 0.000 0.521 184 Q N -0.294 119.609 119.800 0.172 0.000 2.224 184 Q HA -0.130 4.210 4.340 0.001 0.000 0.203 184 Q C 2.175 178.139 176.000 -0.060 0.000 0.970 184 Q CA 1.518 57.288 55.803 -0.056 0.000 0.865 184 Q CB -0.123 28.470 28.738 -0.242 0.000 0.922 184 Q HN 0.278 nan 8.270 nan 0.000 0.445 185 S N -0.452 115.213 115.700 -0.058 0.000 2.436 185 S HA -0.039 4.432 4.470 0.001 0.000 0.228 185 S C -0.010 174.372 174.600 -0.362 0.000 1.014 185 S CA 0.617 58.685 58.200 -0.218 0.000 0.950 185 S CB 0.071 63.102 63.200 -0.282 0.000 0.784 185 S HN 0.401 nan 8.310 nan 0.000 0.504 186 H N 0.620 119.720 119.070 0.050 0.000 2.340 186 H HA 0.365 4.921 4.556 0.001 0.000 0.233 186 H C 0.450 175.852 175.328 0.123 0.000 1.435 186 H CA -0.349 55.739 56.048 0.067 0.000 1.389 186 H CB 0.235 30.038 29.762 0.068 0.000 1.491 186 H HN 0.074 nan 8.280 nan 0.000 0.518 187 R N 0.967 121.563 120.500 0.160 0.000 2.328 187 R HA 0.086 4.426 4.340 0.001 0.000 0.200 187 R C 0.276 176.660 176.300 0.140 0.000 0.983 187 R CA 0.493 56.698 56.100 0.175 0.000 1.062 187 R CB 0.289 30.680 30.300 0.151 0.000 0.956 187 R HN 0.460 nan 8.270 nan 0.000 0.479 188 L N 0.909 122.195 121.223 0.106 0.000 2.910 188 L HA 0.255 4.596 4.340 0.001 0.000 0.252 188 L C 0.120 176.970 176.870 -0.034 0.000 1.195 188 L CA -0.261 54.603 54.840 0.041 0.000 1.003 188 L CB 0.184 42.241 42.059 -0.004 0.000 1.328 188 L HN 0.090 nan 8.230 nan 0.000 0.540 189 L N -0.413 120.841 121.223 0.052 0.000 2.461 189 L HA 0.018 4.358 4.340 0.001 0.000 0.272 189 L C 1.255 178.175 176.870 0.084 0.000 1.197 189 L CA 0.326 55.181 54.840 0.026 0.000 0.836 189 L CB 0.819 42.949 42.059 0.117 0.000 1.105 189 L HN 0.237 nan 8.230 nan 0.000 0.477 190 H N -0.538 118.551 119.070 0.032 0.000 2.501 190 H HA 0.160 4.716 4.556 0.001 0.000 0.281 190 H C -0.185 175.128 175.328 -0.024 0.000 0.988 190 H CA -0.023 56.033 56.048 0.014 0.000 1.232 190 H CB 1.025 30.815 29.762 0.048 0.000 1.455 190 H HN 0.519 nan 8.280 nan 0.000 0.501 191 T N 1.726 116.357 114.554 0.128 0.000 2.841 191 T HA 0.393 4.743 4.350 0.001 0.000 0.285 191 T C -1.411 173.285 174.700 -0.005 0.000 0.991 191 T CA -0.493 61.628 62.100 0.034 0.000 0.966 191 T CB 2.506 71.406 68.868 0.053 0.000 0.962 191 T HN 0.001 nan 8.240 nan 0.000 0.438 192 V N 4.302 124.178 119.914 -0.063 0.000 2.569 192 V HA 0.645 4.765 4.120 0.001 0.000 0.301 192 V C -1.538 174.513 176.094 -0.073 0.000 1.044 192 V CA -0.676 61.590 62.300 -0.058 0.000 0.874 192 V CB 1.489 33.227 31.823 -0.143 0.000 1.002 192 V HN 0.814 nan 8.190 nan 0.000 0.424 193 K N 7.242 127.621 120.400 -0.035 0.000 2.621 193 K HA 0.530 4.851 4.320 0.001 0.000 0.233 193 K C -0.796 175.802 176.600 -0.005 0.000 0.972 193 K CA -0.311 55.967 56.287 -0.015 0.000 0.988 193 K CB 1.652 34.158 32.500 0.010 0.000 1.187 193 K HN 0.714 nan 8.250 nan 0.000 0.471 194 M N 3.181 122.763 119.600 -0.030 0.000 3.157 194 M HA 0.177 4.658 4.480 0.001 0.000 0.213 194 M C -0.492 175.798 176.300 -0.018 0.000 1.177 194 M CA -0.564 54.696 55.300 -0.068 0.000 1.109 194 M CB 0.951 33.464 32.600 -0.145 0.000 1.262 194 M HN 0.127 nan 8.290 nan 0.000 0.570 195 V N 1.749 121.683 119.914 0.034 0.000 2.732 195 V HA 0.083 4.203 4.120 0.001 0.000 0.297 195 V C 0.752 176.867 176.094 0.035 0.000 1.060 195 V CA 0.062 62.400 62.300 0.063 0.000 1.038 195 V CB 1.255 33.150 31.823 0.120 0.000 1.003 195 V HN 0.810 nan 8.190 nan 0.000 0.481 196 Q N 3.154 122.976 119.800 0.038 0.000 2.439 196 Q HA -0.217 4.124 4.340 0.001 0.000 0.325 196 Q C 0.237 176.226 176.000 -0.017 0.000 1.372 196 Q CA 0.545 56.358 55.803 0.016 0.000 0.909 196 Q CB -1.049 27.701 28.738 0.020 0.000 1.167 196 Q HN 0.729 nan 8.270 nan 0.000 0.418 197 N N -0.587 118.103 118.700 -0.017 0.000 2.234 197 N HA 0.159 4.900 4.740 0.001 0.000 0.227 197 N C 0.867 176.371 175.510 -0.011 0.000 1.151 197 N CA 0.828 53.857 53.050 -0.035 0.000 0.865 197 N CB 1.109 39.553 38.487 -0.071 0.000 1.066 197 N HN 0.584 nan 8.380 nan 0.000 0.515 198 G N 1.554 110.358 108.800 0.007 0.000 2.321 198 G HA2 -0.296 3.664 3.960 0.001 0.000 0.287 198 G HA3 -0.296 3.664 3.960 0.001 0.000 0.287 198 G C 0.172 175.083 174.900 0.017 0.000 1.018 198 G CA 0.168 45.278 45.100 0.016 0.000 0.855 198 G HN 0.381 nan 8.290 nan 0.000 0.507 199 I N -0.154 120.424 120.570 0.015 0.000 2.575 199 I HA 0.348 4.518 4.170 0.001 0.000 0.285 199 I C 1.254 177.378 176.117 0.011 0.000 1.085 199 I CA -0.341 60.962 61.300 0.005 0.000 1.403 199 I CB 0.635 38.627 38.000 -0.014 0.000 1.409 199 I HN 0.120 nan 8.210 nan 0.000 0.557 200 R N 5.394 125.895 120.500 0.003 0.000 2.810 200 R HA 0.362 4.702 4.340 0.001 0.000 0.245 200 R C -1.764 174.521 176.300 -0.025 0.000 1.168 200 R CA -1.611 54.494 56.100 0.009 0.000 1.096 200 R CB 0.193 30.505 30.300 0.018 0.000 1.259 200 R HN 0.238 nan 8.270 nan 0.000 0.518 201 P HA -0.281 nan 4.420 nan 0.000 0.218 201 P C 0.474 177.747 177.300 -0.045 0.000 1.165 201 P CA 1.736 64.819 63.100 -0.030 0.000 0.922 201 P CB 0.135 31.847 31.700 0.020 0.000 0.794 202 E N -1.218 118.974 120.200 -0.013 0.000 2.118 202 E HA -0.136 4.215 4.350 0.001 0.000 0.195 202 E C 2.312 178.921 176.600 0.015 0.000 0.992 202 E CA 1.345 57.745 56.400 0.001 0.000 0.804 202 E CB -0.954 28.747 29.700 0.003 0.000 0.741 202 E HN 0.316 nan 8.360 nan 0.000 0.458 203 G N 1.578 110.378 108.800 0.001 0.000 2.402 203 G HA2 -0.188 3.773 3.960 0.001 0.000 0.216 203 G HA3 -0.188 3.773 3.960 0.001 0.000 0.216 203 G C 1.575 176.482 174.900 0.012 0.000 1.162 203 G CA 0.260 45.377 45.100 0.027 0.000 0.777 203 G HN 0.055 nan 8.290 nan 0.000 0.539 204 I N 1.306 121.810 120.570 -0.110 0.000 2.226 204 I HA -0.145 4.026 4.170 0.001 0.000 0.245 204 I C 2.529 178.539 176.117 -0.178 0.000 1.100 204 I CA 1.444 62.584 61.300 -0.267 0.000 1.374 204 I CB -0.998 36.598 38.000 -0.673 0.000 1.057 204 I HN 0.416 nan 8.210 nan 0.000 0.413 205 E N 0.389 120.522 120.200 -0.111 0.000 2.038 205 E HA -0.308 4.042 4.350 0.001 0.000 0.195 205 E C 2.423 179.041 176.600 0.030 0.000 1.000 205 E CA 1.543 57.918 56.400 -0.042 0.000 0.803 205 E CB -0.352 29.342 29.700 -0.011 0.000 0.750 205 E HN 0.502 nan 8.360 nan 0.000 0.448 206 H N 0.344 119.411 119.070 -0.004 0.000 2.353 206 H HA -0.150 4.406 4.556 0.001 0.000 0.300 206 H C 2.390 177.774 175.328 0.092 0.000 1.090 206 H CA 1.601 57.677 56.048 0.046 0.000 1.327 206 H CB -0.026 29.768 29.762 0.053 0.000 1.383 206 H HN 0.282 nan 8.280 nan 0.000 0.508 207 L N 0.601 121.915 121.223 0.150 0.000 2.042 207 L HA -0.181 4.160 4.340 0.001 0.000 0.210 207 L C 2.237 179.169 176.870 0.103 0.000 1.076 207 L CA 1.167 56.106 54.840 0.166 0.000 0.749 207 L CB -0.747 41.398 42.059 0.144 0.000 0.893 207 L HN 0.161 nan 8.230 nan 0.000 0.432 208 L N -0.869 120.385 121.223 0.053 0.000 1.988 208 L HA -0.162 4.178 4.340 0.001 0.000 0.207 208 L C 2.440 179.334 176.870 0.040 0.000 1.071 208 L CA 1.859 56.750 54.840 0.085 0.000 0.744 208 L CB -1.247 40.851 42.059 0.065 0.000 0.893 208 L HN 0.257 nan 8.230 nan 0.000 0.433 209 L N -1.369 119.838 121.223 -0.027 0.000 2.109 209 L HA -0.114 4.227 4.340 0.001 0.000 0.207 209 L C 1.998 178.838 176.870 -0.050 0.000 1.086 209 L CA 0.704 55.500 54.840 -0.073 0.000 0.760 209 L CB -0.251 41.765 42.059 -0.072 0.000 0.910 209 L HN 0.195 nan 8.230 nan 0.000 0.437 210 E N -0.527 119.625 120.200 -0.081 0.000 2.474 210 E HA 0.084 4.435 4.350 0.001 0.000 0.195 210 E C 1.124 177.861 176.600 0.228 0.000 1.039 210 E CA 0.484 56.878 56.400 -0.010 0.000 0.881 210 E CB 0.619 30.017 29.700 -0.503 0.000 0.970 210 E HN 0.335 nan 8.360 nan 0.000 0.486 211 G N -0.807 108.151 108.800 0.263 0.000 2.474 211 G HA2 0.009 3.970 3.960 0.001 0.000 0.182 211 G HA3 0.009 3.970 3.960 0.001 0.000 0.182 211 G C 0.761 175.902 174.900 0.401 0.000 1.702 211 G CA -0.182 45.182 45.100 0.440 0.000 0.708 211 G HN 0.087 nan 8.290 nan 0.000 0.753 212 L N 2.262 123.585 121.223 0.166 0.000 2.137 212 L HA -0.049 4.292 4.340 0.001 0.000 0.213 212 L C 3.213 180.337 176.870 0.423 0.000 1.085 212 L CA 1.914 56.808 54.840 0.089 0.000 0.760 212 L CB -1.214 40.829 42.059 -0.027 0.000 0.893 212 L HN 0.379 nan 8.230 nan 0.000 0.434 213 A N -2.215 120.767 122.820 0.270 0.000 2.131 213 A HA -0.217 4.104 4.320 0.001 0.000 0.220 213 A C 1.978 179.500 177.584 -0.103 0.000 1.158 213 A CA 1.163 53.193 52.037 -0.011 0.000 0.665 213 A CB -0.758 18.078 19.000 -0.274 0.000 0.795 213 A HN 0.486 nan 8.150 nan 0.000 0.460 214 Y N -1.305 119.094 120.300 0.166 0.000 2.517 214 Y HA 0.024 4.574 4.550 0.001 0.000 0.281 214 Y C 1.018 177.022 175.900 0.173 0.000 1.125 214 Y CA -0.104 58.077 58.100 0.136 0.000 1.283 214 Y CB -0.063 38.471 38.460 0.123 0.000 1.042 214 Y HN 0.239 nan 8.280 nan 0.000 0.547 215 C N 1.941 121.451 119.300 0.351 0.000 2.218 215 C HA 0.107 4.567 4.460 0.001 0.000 0.353 215 C C 1.230 176.416 174.990 0.325 0.000 1.070 215 C CA -0.541 58.645 59.018 0.280 0.000 1.497 215 C CB -1.310 26.536 27.740 0.177 0.000 1.951 215 C HN 0.492 nan 8.230 nan 0.000 0.493 216 Q N 0.496 120.450 119.800 0.257 0.000 2.415 216 Q HA -0.009 4.332 4.340 0.001 0.000 0.206 216 Q C 1.360 177.490 176.000 0.215 0.000 0.946 216 Q CA 0.686 56.636 55.803 0.245 0.000 0.951 216 Q CB 0.273 29.100 28.738 0.148 0.000 1.026 216 Q HN 0.673 nan 8.270 nan 0.000 0.510 217 E N -0.121 120.201 120.200 0.203 0.000 2.489 217 E HA 0.043 4.394 4.350 0.001 0.000 0.204 217 E C -0.151 176.563 176.600 0.189 0.000 1.006 217 E CA -0.234 56.290 56.400 0.206 0.000 0.936 217 E CB 0.360 30.213 29.700 0.256 0.000 1.002 217 E HN 0.180 nan 8.360 nan 0.000 0.488 218 L N 2.021 123.310 121.223 0.109 0.000 2.667 218 L HA -0.128 4.212 4.340 0.001 0.000 0.278 218 L C 1.072 177.905 176.870 -0.061 0.000 1.217 218 L CA 1.028 55.831 54.840 -0.060 0.000 0.935 218 L CB 0.375 42.181 42.059 -0.421 0.000 1.193 218 L HN -0.119 nan 8.230 nan 0.000 0.493 219 K N 2.697 123.060 120.400 -0.062 0.000 2.344 219 K HA 0.280 4.600 4.320 0.001 0.000 0.200 219 K C -0.577 175.980 176.600 -0.072 0.000 1.132 219 K CA 0.143 56.391 56.287 -0.065 0.000 0.935 219 K CB 0.677 33.113 32.500 -0.106 0.000 1.089 219 K HN 0.390 nan 8.250 nan 0.000 0.496 220 V N 2.554 122.418 119.914 -0.083 0.000 2.483 220 V HA 0.357 4.478 4.120 0.001 0.000 0.297 220 V C -1.447 174.562 176.094 -0.140 0.000 1.027 220 V CA -0.885 61.365 62.300 -0.082 0.000 0.855 220 V CB 1.742 33.541 31.823 -0.038 0.000 0.995 220 V HN 0.068 nan 8.190 nan 0.000 0.424 221 L N 4.299 125.425 121.223 -0.161 0.000 2.404 221 L HA 0.756 5.096 4.340 0.001 0.000 0.272 221 L C -1.270 175.541 176.870 -0.098 0.000 0.980 221 L CA 0.100 54.819 54.840 -0.202 0.000 0.836 221 L CB 1.808 43.637 42.059 -0.382 0.000 1.238 221 L HN 0.641 nan 8.230 nan 0.000 0.408 222 D N 4.815 125.176 120.400 -0.064 0.000 2.549 222 D HA 0.389 5.029 4.640 0.001 0.000 0.251 222 D C -0.467 175.842 176.300 0.016 0.000 1.153 222 D CA -0.063 53.928 54.000 -0.015 0.000 0.861 222 D CB 1.492 42.288 40.800 -0.007 0.000 1.207 222 D HN 0.642 nan 8.370 nan 0.000 0.543 223 L N 2.942 124.201 121.223 0.061 0.000 3.218 223 L HA 0.209 4.550 4.340 0.001 0.000 0.279 223 L C 0.889 177.839 176.870 0.134 0.000 1.287 223 L CA -0.358 54.560 54.840 0.131 0.000 1.024 223 L CB 0.492 42.724 42.059 0.288 0.000 1.409 223 L HN 0.314 nan 8.230 nan 0.000 0.580 224 Q N 1.848 121.690 119.800 0.071 0.000 2.304 224 Q HA -0.145 4.196 4.340 0.001 0.000 0.301 224 Q C -0.015 176.028 176.000 0.072 0.000 1.063 224 Q CA 0.953 56.789 55.803 0.055 0.000 0.947 224 Q CB 0.460 29.222 28.738 0.040 0.000 1.201 224 Q HN 0.317 nan 8.270 nan 0.000 0.389 225 D N 2.246 122.686 120.400 0.066 0.000 2.718 225 D HA -0.169 4.471 4.640 0.001 0.000 0.242 225 D C -1.490 174.865 176.300 0.092 0.000 1.123 225 D CA 0.725 54.763 54.000 0.064 0.000 0.690 225 D CB -0.928 39.894 40.800 0.038 0.000 1.059 225 D HN 0.551 nan 8.370 nan 0.000 0.429 226 N N -0.297 118.498 118.700 0.158 0.000 2.235 226 N HA 0.290 5.030 4.740 0.001 0.000 0.293 226 N C -0.958 174.721 175.510 0.283 0.000 1.083 226 N CA -0.457 52.704 53.050 0.184 0.000 0.801 226 N CB 1.639 40.243 38.487 0.195 0.000 1.559 226 N HN -0.066 nan 8.380 nan 0.000 0.472 227 T N 2.379 117.052 114.554 0.197 0.000 2.738 227 T HA 0.207 4.558 4.350 0.001 0.000 0.293 227 T C 0.953 175.818 174.700 0.275 0.000 0.913 227 T CA 0.099 62.330 62.100 0.219 0.000 1.103 227 T CB 0.126 69.068 68.868 0.123 0.000 0.880 227 T HN 0.304 nan 8.240 nan 0.000 0.526 228 F N 1.867 121.855 119.950 0.063 0.000 2.222 228 F HA 0.126 4.653 4.527 0.001 0.000 0.285 228 F C 2.010 177.856 175.800 0.077 0.000 1.068 228 F CA 0.985 59.028 58.000 0.070 0.000 1.265 228 F CB -0.670 38.377 39.000 0.079 0.000 1.087 228 F HN 0.862 nan 8.300 nan 0.000 0.511 229 T N -2.695 112.046 114.554 0.312 0.000 0.541 229 T HA -0.401 3.949 4.350 0.001 0.000 0.774 229 T C 1.016 175.877 174.700 0.269 0.000 0.992 229 T CA 0.916 63.149 62.100 0.222 0.000 4.077 229 T CB -1.383 67.582 68.868 0.162 0.000 2.303 229 T HN 0.600 nan 8.240 nan 0.000 0.398 230 H N 0.211 119.346 119.070 0.108 0.000 2.321 230 H HA -0.056 4.500 4.556 0.001 0.000 0.300 230 H C 2.437 177.822 175.328 0.095 0.000 1.087 230 H CA 1.774 57.878 56.048 0.094 0.000 1.319 230 H CB -0.175 29.625 29.762 0.064 0.000 1.379 230 H HN 0.443 nan 8.280 nan 0.000 0.501 231 L N 0.886 122.154 121.223 0.074 0.000 1.965 231 L HA -0.199 4.142 4.340 0.001 0.000 0.226 231 L C 2.737 179.608 176.870 0.001 0.000 1.083 231 L CA 2.475 57.297 54.840 -0.030 0.000 0.790 231 L CB -1.268 40.794 42.059 0.004 0.000 0.898 231 L HN 0.435 nan 8.230 nan 0.000 0.439 232 G N -2.169 106.657 108.800 0.044 0.000 2.442 232 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 232 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 232 G C 1.574 176.604 174.900 0.217 0.000 1.141 232 G CA 1.037 46.134 45.100 -0.004 0.000 0.763 232 G HN 0.523 nan 8.290 nan 0.000 0.554 233 S N 0.919 116.824 115.700 0.341 0.000 2.359 233 S HA -0.136 4.335 4.470 0.001 0.000 0.224 233 S C 2.767 177.472 174.600 0.175 0.000 1.035 233 S CA 1.500 59.894 58.200 0.322 0.000 1.018 233 S CB -0.309 63.068 63.200 0.296 0.000 0.876 233 S HN 0.425 nan 8.310 nan 0.000 0.448 234 S N 1.868 117.617 115.700 0.082 0.000 2.370 234 S HA -0.104 4.367 4.470 0.001 0.000 0.226 234 S C 2.271 176.863 174.600 -0.014 0.000 1.033 234 S CA 1.025 59.218 58.200 -0.011 0.000 1.011 234 S CB -0.630 62.477 63.200 -0.154 0.000 0.852 234 S HN 0.619 nan 8.310 nan 0.000 0.457 235 A N 1.713 124.530 122.820 -0.004 0.000 1.851 235 A HA -0.091 4.229 4.320 0.001 0.000 0.216 235 A C 2.151 179.730 177.584 -0.008 0.000 1.195 235 A CA 1.676 53.701 52.037 -0.020 0.000 0.622 235 A CB -0.945 18.040 19.000 -0.025 0.000 0.831 235 A HN 0.420 nan 8.150 nan 0.000 0.444 236 L N -0.226 121.048 121.223 0.085 0.000 2.127 236 L HA -0.129 4.211 4.340 0.001 0.000 0.211 236 L C 2.605 179.456 176.870 -0.032 0.000 1.089 236 L CA 2.155 57.067 54.840 0.119 0.000 0.757 236 L CB -0.702 41.538 42.059 0.302 0.000 0.899 236 L HN 0.381 nan 8.230 nan 0.000 0.434 237 A N -0.185 122.616 122.820 -0.032 0.000 1.877 237 A HA -0.198 4.123 4.320 0.001 0.000 0.216 237 A C 2.271 179.753 177.584 -0.171 0.000 1.186 237 A CA 2.183 54.161 52.037 -0.098 0.000 0.620 237 A CB -0.866 18.111 19.000 -0.039 0.000 0.822 237 A HN 0.497 nan 8.150 nan 0.000 0.443 238 I N -0.368 120.111 120.570 -0.152 0.000 2.286 238 I HA -0.266 3.905 4.170 0.001 0.000 0.248 238 I C 2.935 178.868 176.117 -0.307 0.000 1.115 238 I CA 1.003 62.188 61.300 -0.191 0.000 1.392 238 I CB -0.282 37.630 38.000 -0.148 0.000 1.065 238 I HN 0.375 nan 8.210 nan 0.000 0.418 239 A N 0.911 123.507 122.820 -0.373 0.000 1.898 239 A HA -0.136 4.184 4.320 0.001 0.000 0.216 239 A C 2.280 179.196 177.584 -1.113 0.000 1.181 239 A CA 1.043 52.666 52.037 -0.689 0.000 0.620 239 A CB -0.827 17.809 19.000 -0.607 0.000 0.819 239 A HN 0.352 nan 8.150 nan 0.000 0.442 240 L N 0.201 120.925 121.223 -0.832 0.000 2.085 240 L HA -0.347 3.993 4.340 0.001 0.000 0.218 240 L C 2.605 179.158 176.870 -0.529 0.000 1.080 240 L CA 2.324 56.775 54.840 -0.648 0.000 0.776 240 L CB -0.603 41.148 42.059 -0.513 0.000 0.891 240 L HN 0.667 nan 8.230 nan 0.000 0.437 241 K N -0.909 119.221 120.400 -0.450 0.000 2.442 241 K HA -0.079 4.242 4.320 0.001 0.000 0.198 241 K C 1.673 178.078 176.600 -0.324 0.000 1.044 241 K CA 1.464 57.572 56.287 -0.298 0.000 0.948 241 K CB -0.137 32.225 32.500 -0.229 0.000 0.762 241 K HN 0.133 nan 8.250 nan 0.000 0.472 242 S N 0.375 115.723 115.700 -0.587 0.000 2.496 242 S HA 0.032 4.503 4.470 0.001 0.000 0.224 242 S C -0.295 174.146 174.600 -0.264 0.000 0.996 242 S CA 0.019 57.910 58.200 -0.515 0.000 0.927 242 S CB 0.020 62.786 63.200 -0.723 0.000 0.774 242 S HN 0.408 nan 8.310 nan 0.000 0.524 243 W N 3.065 124.344 121.300 -0.035 0.000 2.101 243 W HA 0.373 5.034 4.660 0.001 0.000 0.301 243 W C -2.354 174.171 176.519 0.011 0.000 0.846 243 W CA -2.836 54.505 57.345 -0.006 0.000 1.823 243 W CB -0.855 28.603 29.460 -0.005 0.000 2.007 243 W HN 0.153 nan 8.180 nan 0.000 0.373 244 P HA -0.140 nan 4.420 nan 0.000 0.223 244 P C 0.688 178.063 177.300 0.125 0.000 1.151 244 P CA 1.332 64.504 63.100 0.120 0.000 0.787 244 P CB 0.478 32.223 31.700 0.075 0.000 0.788 245 N N -0.211 118.571 118.700 0.136 0.000 2.268 245 N HA 0.064 4.804 4.740 0.001 0.000 0.204 245 N C 0.499 176.061 175.510 0.087 0.000 1.124 245 N CA -0.269 52.835 53.050 0.090 0.000 0.838 245 N CB -0.059 38.465 38.487 0.061 0.000 0.994 245 N HN 0.164 nan 8.380 nan 0.000 0.489 246 L N 1.615 122.927 121.223 0.148 0.000 2.513 246 L HA -0.004 4.336 4.340 0.001 0.000 0.272 246 L C 1.285 178.216 176.870 0.103 0.000 1.187 246 L CA 0.580 55.498 54.840 0.131 0.000 0.895 246 L CB 0.466 42.674 42.059 0.248 0.000 1.147 246 L HN -0.018 nan 8.230 nan 0.000 0.483 247 R N 2.462 122.993 120.500 0.052 0.000 2.225 247 R HA 0.228 4.568 4.340 0.001 0.000 0.194 247 R C -0.181 176.148 176.300 0.048 0.000 0.949 247 R CA 0.060 56.187 56.100 0.044 0.000 1.088 247 R CB 0.494 30.802 30.300 0.015 0.000 1.106 247 R HN 0.665 nan 8.270 nan 0.000 0.566 248 E N 1.217 121.436 120.200 0.031 0.000 2.246 248 E HA 0.262 4.612 4.350 0.001 0.000 0.266 248 E C -1.828 174.786 176.600 0.024 0.000 0.880 248 E CA -0.638 55.779 56.400 0.028 0.000 0.762 248 E CB 1.665 31.367 29.700 0.003 0.000 1.180 248 E HN -0.138 nan 8.360 nan 0.000 0.416 249 L N 4.173 125.433 121.223 0.061 0.000 2.342 249 L HA 0.626 4.966 4.340 0.001 0.000 0.276 249 L C -0.578 176.321 176.870 0.048 0.000 0.997 249 L CA -0.204 54.681 54.840 0.075 0.000 0.838 249 L CB 1.617 43.796 42.059 0.200 0.000 1.224 249 L HN 0.573 nan 8.230 nan 0.000 0.416 250 G N 5.748 114.559 108.800 0.018 0.000 2.468 250 G HA2 0.527 4.487 3.960 0.001 0.000 0.320 250 G HA3 0.527 4.487 3.960 0.001 0.000 0.320 250 G C -0.261 174.637 174.900 -0.003 0.000 1.137 250 G CA -0.310 44.795 45.100 0.009 0.000 0.984 250 G HN 0.626 nan 8.290 nan 0.000 0.462 251 L N 2.437 123.645 121.223 -0.025 0.000 3.218 251 L HA 0.225 4.565 4.340 0.001 0.000 0.279 251 L C 0.643 177.471 176.870 -0.070 0.000 1.287 251 L CA -0.445 54.329 54.840 -0.110 0.000 1.024 251 L CB -0.047 41.901 42.059 -0.185 0.000 1.409 251 L HN 0.453 nan 8.230 nan 0.000 0.580 252 N N 1.436 120.134 118.700 -0.003 0.000 2.492 252 N HA 0.004 4.745 4.740 0.001 0.000 0.262 252 N C -0.419 175.123 175.510 0.054 0.000 1.202 252 N CA -0.107 52.972 53.050 0.049 0.000 0.926 252 N CB 0.333 38.861 38.487 0.069 0.000 1.078 252 N HN 0.208 nan 8.380 nan 0.000 0.454 253 D N 1.311 121.776 120.400 0.108 0.000 2.697 253 D HA -0.172 4.468 4.640 0.001 0.000 0.238 253 D C -0.304 176.028 176.300 0.054 0.000 1.152 253 D CA 0.403 54.454 54.000 0.085 0.000 0.666 253 D CB -1.462 39.347 40.800 0.015 0.000 1.037 253 D HN 0.518 nan 8.370 nan 0.000 0.423 254 C N 0.026 119.336 119.300 0.017 0.000 3.104 254 C HA 0.162 4.622 4.460 0.001 0.000 0.284 254 C C 1.472 176.499 174.990 0.063 0.000 1.326 254 C CA -0.337 58.681 59.018 0.001 0.000 1.725 254 C CB -0.594 26.951 27.740 -0.325 0.000 2.156 254 C HN 0.623 nan 8.230 nan 0.000 0.638 255 L N 0.634 121.900 121.223 0.070 0.000 3.879 255 L HA -0.268 4.073 4.340 0.001 0.000 0.481 255 L C 1.161 178.096 176.870 0.109 0.000 1.232 255 L CA -0.046 54.851 54.840 0.095 0.000 0.736 255 L CB -1.441 40.684 42.059 0.111 0.000 1.511 255 L HN 0.518 nan 8.230 nan 0.000 0.830 256 L N 0.015 121.269 121.223 0.052 0.000 2.141 256 L HA -0.071 4.269 4.340 0.001 0.000 0.209 256 L C 1.384 178.320 176.870 0.109 0.000 1.094 256 L CA 1.209 56.093 54.840 0.073 0.000 0.763 256 L CB -0.262 41.793 42.059 -0.007 0.000 0.908 256 L HN 0.962 nan 8.230 nan 0.000 0.437 257 S N -2.563 113.183 115.700 0.077 0.000 3.218 257 S HA -0.134 4.336 4.470 0.001 0.000 0.840 257 S C 0.593 175.211 174.600 0.029 0.000 1.043 257 S CA -0.263 57.971 58.200 0.057 0.000 1.212 257 S CB -0.701 62.536 63.200 0.062 0.000 0.842 257 S HN 0.312 nan 8.310 nan 0.000 0.264 258 A N 3.038 125.865 122.820 0.012 0.000 1.892 258 A HA -0.109 4.212 4.320 0.001 0.000 0.218 258 A C 2.285 179.848 177.584 -0.036 0.000 1.188 258 A CA 2.016 54.053 52.037 -0.001 0.000 0.631 258 A CB -0.772 18.227 19.000 -0.001 0.000 0.822 258 A HN 0.904 nan 8.150 nan 0.000 0.447 259 R N -1.087 119.352 120.500 -0.101 0.000 2.092 259 R HA -0.053 4.288 4.340 0.001 0.000 0.231 259 R C 2.425 178.629 176.300 -0.161 0.000 1.119 259 R CA 0.975 56.954 56.100 -0.201 0.000 0.970 259 R CB -0.592 29.454 30.300 -0.423 0.000 0.864 259 R HN 0.536 nan 8.270 nan 0.000 0.440 260 G N 1.039 109.797 108.800 -0.070 0.000 2.421 260 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 260 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 260 G C 1.576 176.543 174.900 0.111 0.000 1.171 260 G CA 0.768 45.957 45.100 0.148 0.000 0.775 260 G HN 0.394 nan 8.290 nan 0.000 0.543 261 A N 1.017 123.877 122.820 0.065 0.000 1.972 261 A HA 0.264 4.584 4.320 0.001 0.000 0.219 261 A C 2.735 180.355 177.584 0.060 0.000 1.169 261 A CA 2.188 54.262 52.037 0.062 0.000 0.635 261 A CB -0.599 18.427 19.000 0.044 0.000 0.810 261 A HN 0.787 nan 8.150 nan 0.000 0.446 262 A N -0.418 122.423 122.820 0.035 0.000 2.014 262 A HA 0.283 4.603 4.320 0.001 0.000 0.218 262 A C 2.409 180.024 177.584 0.052 0.000 1.163 262 A CA 1.659 53.713 52.037 0.028 0.000 0.652 262 A CB -0.732 18.267 19.000 -0.001 0.000 0.808 262 A HN 0.911 nan 8.150 nan 0.000 0.449 263 A N -0.428 122.437 122.820 0.075 0.000 1.873 263 A HA 0.037 4.357 4.320 0.001 0.000 0.215 263 A C 2.193 179.823 177.584 0.077 0.000 1.186 263 A CA 1.642 53.734 52.037 0.093 0.000 0.616 263 A CB -0.947 18.148 19.000 0.160 0.000 0.823 263 A HN 0.341 nan 8.150 nan 0.000 0.442 264 V N -0.152 119.819 119.914 0.096 0.000 2.287 264 V HA -0.244 3.877 4.120 0.001 0.000 0.248 264 V C 2.584 178.783 176.094 0.175 0.000 1.053 264 V CA 2.075 64.434 62.300 0.099 0.000 1.027 264 V CB -0.796 31.110 31.823 0.138 0.000 0.646 264 V HN 0.366 nan 8.190 nan 0.000 0.447 265 V N 0.386 120.410 119.914 0.183 0.000 2.407 265 V HA -0.283 3.837 4.120 0.001 0.000 0.248 265 V C 2.302 178.496 176.094 0.166 0.000 1.055 265 V CA 2.360 64.784 62.300 0.207 0.000 1.049 265 V CB -0.694 31.188 31.823 0.097 0.000 0.662 265 V HN 0.635 nan 8.190 nan 0.000 0.455 266 D N 0.209 120.667 120.400 0.096 0.000 2.144 266 D HA -0.117 4.524 4.640 0.001 0.000 0.200 266 D C 2.135 178.466 176.300 0.051 0.000 0.978 266 D CA 1.420 55.457 54.000 0.063 0.000 0.833 266 D CB -0.119 40.705 40.800 0.040 0.000 0.961 266 D HN 0.363 nan 8.370 nan 0.000 0.470 267 A N -0.533 122.297 122.820 0.017 0.000 1.902 267 A HA -0.122 4.199 4.320 0.001 0.000 0.217 267 A C 2.221 179.774 177.584 -0.052 0.000 1.181 267 A CA 1.033 53.031 52.037 -0.065 0.000 0.623 267 A CB -1.241 17.663 19.000 -0.160 0.000 0.818 267 A HN 0.370 nan 8.150 nan 0.000 0.443 268 F N 1.190 121.148 119.950 0.013 0.000 2.171 268 F HA -0.220 4.308 4.527 0.001 0.000 0.300 268 F C 2.927 178.732 175.800 0.009 0.000 1.090 268 F CA 1.519 59.530 58.000 0.018 0.000 1.293 268 F CB -0.024 38.992 39.000 0.028 0.000 1.013 268 F HN 0.389 nan 8.300 nan 0.000 0.486 269 S N -0.246 115.571 115.700 0.196 0.000 2.474 269 S HA -0.152 4.318 4.470 0.001 0.000 0.235 269 S C 1.465 176.106 174.600 0.069 0.000 0.997 269 S CA 0.815 59.080 58.200 0.107 0.000 0.949 269 S CB -0.424 62.817 63.200 0.068 0.000 0.766 269 S HN 0.411 nan 8.310 nan 0.000 0.517 270 K N 0.447 120.879 120.400 0.053 0.000 2.374 270 K HA 0.345 4.665 4.320 0.001 0.000 0.196 270 K C -0.238 176.374 176.600 0.019 0.000 1.023 270 K CA -0.053 56.246 56.287 0.021 0.000 1.103 270 K CB 0.104 32.600 32.500 -0.006 0.000 0.848 270 K HN 0.398 nan 8.250 nan 0.000 0.528 271 L N 1.972 123.225 121.223 0.050 0.000 2.307 271 L HA 0.245 4.585 4.340 0.001 0.000 0.282 271 L C 0.009 176.917 176.870 0.064 0.000 1.051 271 L CA -0.557 54.313 54.840 0.051 0.000 0.804 271 L CB 1.260 43.367 42.059 0.081 0.000 1.197 271 L HN 0.053 nan 8.230 nan 0.000 0.431 272 E N 2.755 122.982 120.200 0.044 0.000 2.214 272 E HA 0.299 4.650 4.350 0.001 0.000 0.274 272 E C -0.349 176.280 176.600 0.047 0.000 0.977 272 E CA -0.749 55.675 56.400 0.040 0.000 0.827 272 E CB 0.978 30.693 29.700 0.024 0.000 1.130 272 E HN 0.534 nan 8.360 nan 0.000 0.394 273 N N 0.758 119.485 118.700 0.044 0.000 2.782 273 N HA -0.201 4.540 4.740 0.001 0.000 0.251 273 N C -0.378 175.168 175.510 0.061 0.000 1.101 273 N CA 0.608 53.685 53.050 0.044 0.000 0.764 273 N CB -1.499 37.011 38.487 0.037 0.000 1.122 273 N HN 0.587 nan 8.380 nan 0.000 0.561 274 I N 1.058 121.676 120.570 0.080 0.000 2.907 274 I HA -0.081 4.089 4.170 0.001 0.000 0.285 274 I C 1.715 177.877 176.117 0.076 0.000 1.189 274 I CA 0.919 62.285 61.300 0.109 0.000 1.376 274 I CB 0.111 38.192 38.000 0.135 0.000 1.420 274 I HN 0.223 nan 8.210 nan 0.000 0.544 275 G N 7.050 115.896 108.800 0.077 0.000 3.448 275 G HA2 0.174 4.135 3.960 0.001 0.000 0.261 275 G HA3 0.174 4.135 3.960 0.001 0.000 0.261 275 G C 0.283 175.214 174.900 0.052 0.000 1.173 275 G CA -0.420 44.712 45.100 0.052 0.000 0.835 275 G HN 0.436 nan 8.290 nan 0.000 0.534 276 L N 0.592 121.855 121.223 0.067 0.000 2.540 276 L HA 0.114 4.454 4.340 0.001 0.000 0.276 276 L C 1.312 178.195 176.870 0.021 0.000 1.212 276 L CA 0.731 55.605 54.840 0.057 0.000 0.893 276 L CB 0.772 42.855 42.059 0.040 0.000 1.138 276 L HN 0.291 nan 8.230 nan 0.000 0.491 277 Q N 1.784 121.603 119.800 0.033 0.000 2.462 277 Q HA 0.155 4.495 4.340 0.001 0.000 0.224 277 Q C -0.015 176.027 176.000 0.069 0.000 0.911 277 Q CA 0.815 56.636 55.803 0.031 0.000 0.925 277 Q CB 0.487 29.255 28.738 0.050 0.000 1.063 277 Q HN 0.796 nan 8.270 nan 0.000 0.572 278 T N -0.863 113.748 114.554 0.095 0.000 2.848 278 T HA 0.597 4.947 4.350 0.001 0.000 0.285 278 T C -1.157 173.583 174.700 0.067 0.000 0.995 278 T CA -0.790 61.388 62.100 0.130 0.000 0.970 278 T CB 1.686 70.637 68.868 0.137 0.000 0.976 278 T HN 0.012 nan 8.240 nan 0.000 0.441 279 L N 3.535 124.793 121.223 0.059 0.000 2.415 279 L HA 0.551 4.891 4.340 0.001 0.000 0.268 279 L C -0.532 176.366 176.870 0.046 0.000 0.984 279 L CA -0.596 54.263 54.840 0.031 0.000 0.853 279 L CB 1.289 43.324 42.059 -0.041 0.000 1.215 279 L HN 0.730 nan 8.230 nan 0.000 0.419 280 R N 6.207 126.732 120.500 0.041 0.000 2.207 280 R HA 0.520 4.860 4.340 0.001 0.000 0.334 280 R C -0.506 175.813 176.300 0.032 0.000 1.013 280 R CA -0.361 55.761 56.100 0.036 0.000 0.858 280 R CB 0.907 31.219 30.300 0.021 0.000 1.094 280 R HN 0.664 nan 8.270 nan 0.000 0.457 281 L N 2.618 123.864 121.223 0.038 0.000 3.347 281 L HA 0.212 4.552 4.340 0.001 0.000 0.306 281 L C 0.033 176.923 176.870 0.034 0.000 1.301 281 L CA -0.232 54.627 54.840 0.032 0.000 0.985 281 L CB 0.540 42.624 42.059 0.042 0.000 1.400 281 L HN 0.465 nan 8.230 nan 0.000 0.601 282 Q N 0.177 120.004 119.800 0.046 0.000 2.364 282 Q HA 0.114 4.454 4.340 0.001 0.000 0.267 282 Q C -0.595 175.483 176.000 0.130 0.000 0.999 282 Q CA -0.202 55.617 55.803 0.028 0.000 0.886 282 Q CB 0.297 29.123 28.738 0.147 0.000 1.243 282 Q HN 0.170 nan 8.270 nan 0.000 0.415 283 Y N 0.993 121.295 120.300 0.003 0.000 2.983 283 Y HA -0.273 4.278 4.550 0.001 0.000 0.185 283 Y C 0.230 176.134 175.900 0.007 0.000 1.476 283 Y CA 0.162 58.263 58.100 0.001 0.000 0.866 283 Y CB -1.481 36.978 38.460 -0.002 0.000 1.331 283 Y HN 0.678 nan 8.280 nan 0.000 0.403 284 N N 0.887 119.638 118.700 0.085 0.000 2.241 284 N HA 0.069 4.809 4.740 0.001 0.000 0.238 284 N C 0.127 175.675 175.510 0.064 0.000 1.244 284 N CA 0.519 53.609 53.050 0.067 0.000 0.880 284 N CB 0.465 38.971 38.487 0.032 0.000 1.179 284 N HN 0.641 nan 8.380 nan 0.000 0.513 285 E N 0.312 120.552 120.200 0.066 0.000 2.722 285 E HA -0.204 4.147 4.350 0.001 0.000 0.265 285 E C -0.291 176.351 176.600 0.069 0.000 1.081 285 E CA 0.447 56.884 56.400 0.061 0.000 0.781 285 E CB -1.679 28.056 29.700 0.059 0.000 1.372 285 E HN 0.465 nan 8.360 nan 0.000 0.423 286 I N 1.549 122.174 120.570 0.091 0.000 2.648 286 I HA 0.016 4.186 4.170 0.001 0.000 0.284 286 I C 1.085 177.301 176.117 0.166 0.000 1.153 286 I CA 0.803 62.168 61.300 0.109 0.000 1.426 286 I CB 0.358 38.432 38.000 0.124 0.000 1.381 286 I HN 0.058 nan 8.210 nan 0.000 0.571 287 E N 3.974 124.228 120.200 0.091 0.000 2.281 287 E HA 0.177 4.527 4.350 0.001 0.000 0.262 287 E C 0.444 177.031 176.600 -0.021 0.000 0.933 287 E CA -0.911 55.544 56.400 0.091 0.000 0.809 287 E CB 1.871 31.601 29.700 0.051 0.000 1.242 287 E HN 0.371 nan 8.360 nan 0.000 0.418 288 L N 1.908 123.120 121.223 -0.019 0.000 2.011 288 L HA -0.313 4.028 4.340 0.001 0.000 0.225 288 L C 1.298 178.075 176.870 -0.155 0.000 1.084 288 L CA 2.310 57.067 54.840 -0.139 0.000 0.791 288 L CB -0.625 41.410 42.059 -0.040 0.000 0.898 288 L HN 0.628 nan 8.230 nan 0.000 0.440 289 D N -0.735 119.614 120.400 -0.084 0.000 2.158 289 D HA -0.177 4.463 4.640 0.001 0.000 0.197 289 D C 2.156 178.405 176.300 -0.086 0.000 0.995 289 D CA 1.536 55.492 54.000 -0.075 0.000 0.846 289 D CB -0.253 40.521 40.800 -0.044 0.000 0.941 289 D HN 0.569 nan 8.370 nan 0.000 0.456 290 A N 0.044 122.812 122.820 -0.087 0.000 1.898 290 A HA -0.097 4.223 4.320 0.001 0.000 0.216 290 A C 2.344 179.856 177.584 -0.120 0.000 1.181 290 A CA 0.994 52.987 52.037 -0.074 0.000 0.620 290 A CB -0.578 18.395 19.000 -0.045 0.000 0.819 290 A HN 0.154 nan 8.150 nan 0.000 0.442 291 V N 0.302 120.085 119.914 -0.219 0.000 2.490 291 V HA -0.233 3.887 4.120 0.001 0.000 0.250 291 V C 2.582 178.536 176.094 -0.232 0.000 1.061 291 V CA 1.924 64.038 62.300 -0.309 0.000 1.064 291 V CB -0.903 30.519 31.823 -0.669 0.000 0.670 291 V HN 0.473 nan 8.190 nan 0.000 0.461 292 R N 0.065 120.450 120.500 -0.191 0.000 2.075 292 R HA -0.109 4.232 4.340 0.001 0.000 0.232 292 R C 2.433 178.670 176.300 -0.104 0.000 1.126 292 R CA 1.895 57.911 56.100 -0.139 0.000 0.963 292 R CB -0.835 29.400 30.300 -0.107 0.000 0.858 292 R HN 0.512 nan 8.270 nan 0.000 0.435 293 T N 2.191 116.694 114.554 -0.085 0.000 2.737 293 T HA -0.122 4.229 4.350 0.001 0.000 0.265 293 T C 1.823 176.490 174.700 -0.055 0.000 1.038 293 T CA 1.009 63.076 62.100 -0.054 0.000 1.144 293 T CB -0.293 68.556 68.868 -0.032 0.000 0.866 293 T HN 0.088 nan 8.240 nan 0.000 0.434 294 L N 1.682 122.864 121.223 -0.069 0.000 2.043 294 L HA -0.080 4.261 4.340 0.001 0.000 0.212 294 L C 2.305 179.120 176.870 -0.092 0.000 1.075 294 L CA 1.883 56.681 54.840 -0.070 0.000 0.752 294 L CB -0.560 41.449 42.059 -0.084 0.000 0.891 294 L HN 0.050 nan 8.230 nan 0.000 0.432 295 K N -0.845 119.485 120.400 -0.115 0.000 2.026 295 K HA -0.199 4.122 4.320 0.001 0.000 0.208 295 K C 2.046 178.581 176.600 -0.108 0.000 1.048 295 K CA 2.123 58.329 56.287 -0.134 0.000 0.929 295 K CB -0.383 32.026 32.500 -0.152 0.000 0.713 295 K HN 0.678 nan 8.250 nan 0.000 0.439 296 T N -1.373 113.132 114.554 -0.083 0.000 2.821 296 T HA -0.068 4.283 4.350 0.001 0.000 0.267 296 T C 2.095 176.767 174.700 -0.047 0.000 1.046 296 T CA 1.281 63.343 62.100 -0.062 0.000 1.139 296 T CB -0.524 68.316 68.868 -0.048 0.000 0.871 296 T HN -0.011 nan 8.240 nan 0.000 0.454 297 V N 1.457 121.347 119.914 -0.041 0.000 2.407 297 V HA -0.085 4.035 4.120 0.001 0.000 0.248 297 V C 2.674 178.745 176.094 -0.039 0.000 1.055 297 V CA 1.559 63.846 62.300 -0.023 0.000 1.049 297 V CB -0.648 31.171 31.823 -0.007 0.000 0.662 297 V HN 0.516 nan 8.190 nan 0.000 0.455 298 I N 0.201 120.733 120.570 -0.063 0.000 2.202 298 I HA -0.210 3.961 4.170 0.001 0.000 0.242 298 I C 2.403 178.499 176.117 -0.035 0.000 1.091 298 I CA 1.994 63.261 61.300 -0.054 0.000 1.368 298 I CB -0.440 37.525 38.000 -0.060 0.000 1.058 298 I HN 0.359 nan 8.210 nan 0.000 0.410 299 D N 0.948 121.313 120.400 -0.059 0.000 2.149 299 D HA -0.214 4.426 4.640 0.001 0.000 0.198 299 D C 1.957 178.241 176.300 -0.026 0.000 0.990 299 D CA 1.582 55.551 54.000 -0.051 0.000 0.839 299 D CB 0.124 40.879 40.800 -0.075 0.000 0.948 299 D HN 0.374 nan 8.370 nan 0.000 0.460 300 E N -1.102 119.084 120.200 -0.022 0.000 2.364 300 E HA 0.108 4.459 4.350 0.001 0.000 0.196 300 E C 1.126 177.727 176.600 0.001 0.000 0.990 300 E CA 0.316 56.710 56.400 -0.010 0.000 0.886 300 E CB 0.477 30.172 29.700 -0.010 0.000 0.866 300 E HN 0.129 nan 8.360 nan 0.000 0.493 301 K N -0.063 120.339 120.400 0.003 0.000 2.533 301 K HA 0.328 4.648 4.320 0.001 0.000 0.202 301 K C -0.086 176.524 176.600 0.016 0.000 1.096 301 K CA -0.024 56.273 56.287 0.018 0.000 1.056 301 K CB 0.951 33.472 32.500 0.036 0.000 0.890 301 K HN -0.067 nan 8.250 nan 0.000 0.552 302 M N 1.871 121.473 119.600 0.002 0.000 2.720 302 M HA 0.173 4.654 4.480 0.001 0.000 0.250 302 M C -2.134 174.175 176.300 0.014 0.000 1.280 302 M CA -1.416 53.883 55.300 -0.002 0.000 0.579 302 M CB 1.366 33.941 32.600 -0.041 0.000 1.469 302 M HN -0.181 nan 8.290 nan 0.000 0.416 303 P HA -0.087 nan 4.420 nan 0.000 0.226 303 P C -0.072 177.231 177.300 0.004 0.000 1.153 303 P CA 1.259 64.367 63.100 0.014 0.000 0.777 303 P CB 0.285 31.991 31.700 0.011 0.000 0.794 304 D N -0.753 119.645 120.400 -0.002 0.000 2.395 304 D HA 0.095 4.736 4.640 0.001 0.000 0.213 304 D C 0.641 176.914 176.300 -0.045 0.000 1.110 304 D CA -0.410 53.578 54.000 -0.021 0.000 0.835 304 D CB -0.038 40.757 40.800 -0.008 0.000 0.965 304 D HN 0.130 nan 8.370 nan 0.000 0.505 305 L N 1.289 122.489 121.223 -0.037 0.000 2.513 305 L HA 0.008 4.348 4.340 0.001 0.000 0.272 305 L C 0.914 177.649 176.870 -0.225 0.000 1.187 305 L CA 0.449 55.247 54.840 -0.071 0.000 0.895 305 L CB 0.421 42.483 42.059 0.006 0.000 1.147 305 L HN -0.062 nan 8.230 nan 0.000 0.483 306 L N 4.550 125.603 121.223 -0.283 0.000 2.467 306 L HA 0.287 4.627 4.340 0.001 0.000 0.213 306 L C -0.381 175.907 176.870 -0.971 0.000 1.053 306 L CA 0.066 54.532 54.840 -0.623 0.000 0.847 306 L CB 0.104 41.840 42.059 -0.538 0.000 1.075 306 L HN 0.398 nan 8.230 nan 0.000 0.479 307 F N 0.346 120.179 119.950 -0.195 0.000 2.547 307 F HA 0.539 5.067 4.527 0.001 0.000 0.316 307 F C -0.666 175.091 175.800 -0.073 0.000 1.121 307 F CA -0.795 57.115 58.000 -0.150 0.000 0.911 307 F CB 2.119 41.065 39.000 -0.090 0.000 1.179 307 F HN -0.332 nan 8.300 nan 0.000 0.443 308 L N 3.194 124.509 121.223 0.154 0.000 2.404 308 L HA 0.556 4.897 4.340 0.001 0.000 0.272 308 L C -1.109 175.850 176.870 0.150 0.000 0.980 308 L CA -0.383 54.552 54.840 0.158 0.000 0.836 308 L CB 1.726 43.928 42.059 0.239 0.000 1.238 308 L HN 0.606 nan 8.230 nan 0.000 0.408 309 E N 5.735 126.001 120.200 0.109 0.000 2.145 309 E HA 0.435 4.786 4.350 0.001 0.000 0.270 309 E C -0.180 176.463 176.600 0.072 0.000 0.906 309 E CA -0.193 56.257 56.400 0.084 0.000 0.761 309 E CB 1.772 31.508 29.700 0.059 0.000 1.116 309 E HN 0.688 nan 8.360 nan 0.000 0.408 310 L N 2.361 123.627 121.223 0.071 0.000 3.259 310 L HA 0.197 4.538 4.340 0.001 0.000 0.292 310 L C 0.307 177.148 176.870 -0.048 0.000 1.219 310 L CA -0.357 54.535 54.840 0.087 0.000 1.035 310 L CB 0.382 42.592 42.059 0.251 0.000 1.424 310 L HN 0.425 nan 8.230 nan 0.000 0.603 311 N N 0.989 119.616 118.700 -0.123 0.000 2.416 311 N HA 0.160 4.901 4.740 0.001 0.000 0.246 311 N C 1.286 176.426 175.510 -0.616 0.000 1.260 311 N CA 1.788 54.669 53.050 -0.282 0.000 0.897 311 N CB 0.908 39.291 38.487 -0.173 0.000 1.110 311 N HN 0.271 nan 8.380 nan 0.000 0.439 312 G N 0.760 109.103 108.800 -0.761 0.000 2.179 312 G HA2 -0.264 3.696 3.960 0.001 0.000 0.260 312 G HA3 -0.264 3.696 3.960 0.001 0.000 0.260 312 G C 0.154 174.678 174.900 -0.627 0.000 0.977 312 G CA 0.086 44.464 45.100 -1.203 0.000 0.641 312 G HN 0.683 nan 8.290 nan 0.000 0.533 313 N N -0.383 118.051 118.700 -0.443 0.000 2.448 313 N HA 0.391 5.131 4.740 0.001 0.000 0.274 313 N C 0.577 175.965 175.510 -0.202 0.000 1.239 313 N CA -0.571 52.350 53.050 -0.215 0.000 0.982 313 N CB 0.335 38.826 38.487 0.006 0.000 1.199 313 N HN 0.187 nan 8.380 nan 0.000 0.576 314 R N 0.811 121.313 120.500 0.003 0.000 4.496 314 R HA 0.197 4.537 4.340 0.001 0.000 0.211 314 R C -0.838 175.559 176.300 0.162 0.000 1.738 314 R CA 0.016 56.140 56.100 0.040 0.000 1.528 314 R CB -0.875 29.466 30.300 0.069 0.000 1.414 314 R HN 0.383 nan 8.270 nan 0.000 0.812 315 F N -3.640 116.289 119.950 -0.036 0.000 2.741 315 F HA 0.390 4.918 4.527 0.001 0.000 0.311 315 F C -0.932 174.848 175.800 -0.033 0.000 1.149 315 F CA -1.316 56.665 58.000 -0.031 0.000 0.930 315 F CB 1.039 40.020 39.000 -0.032 0.000 1.312 315 F HN -0.182 nan 8.300 nan 0.000 0.450 316 S N 0.745 116.524 115.700 0.131 0.000 2.585 316 S HA 0.197 4.668 4.470 0.001 0.000 0.277 316 S C 0.746 175.392 174.600 0.077 0.000 1.241 316 S CA -0.243 57.963 58.200 0.009 0.000 1.041 316 S CB 1.167 64.391 63.200 0.041 0.000 0.987 316 S HN 0.875 nan 8.310 nan 0.000 0.512 317 E N 2.430 122.611 120.200 -0.031 0.000 2.338 317 E HA -0.098 4.252 4.350 0.001 0.000 0.197 317 E C 0.677 177.311 176.600 0.058 0.000 1.007 317 E CA 1.062 57.474 56.400 0.020 0.000 0.849 317 E CB 0.075 29.757 29.700 -0.030 0.000 0.774 317 E HN 0.815 nan 8.360 nan 0.000 0.506 318 E N 0.634 120.863 120.200 0.047 0.000 2.479 318 E HA 0.019 4.370 4.350 0.001 0.000 0.193 318 E C -0.352 176.277 176.600 0.047 0.000 1.049 318 E CA -0.234 56.188 56.400 0.037 0.000 0.870 318 E CB 0.256 29.968 29.700 0.020 0.000 0.944 318 E HN 0.122 nan 8.360 nan 0.000 0.492 319 D N 1.753 122.203 120.400 0.083 0.000 2.389 319 D HA -0.017 4.624 4.640 0.001 0.000 0.247 319 D C 0.778 177.093 176.300 0.026 0.000 1.128 319 D CA -0.003 54.034 54.000 0.062 0.000 0.884 319 D CB 0.825 41.684 40.800 0.098 0.000 1.194 319 D HN -0.083 nan 8.370 nan 0.000 0.441 320 D N 1.205 121.604 120.400 -0.001 0.000 2.315 320 D HA -0.138 4.502 4.640 0.001 0.000 0.211 320 D C 2.020 178.295 176.300 -0.042 0.000 0.977 320 D CA 0.803 54.791 54.000 -0.020 0.000 0.894 320 D CB 0.129 40.914 40.800 -0.025 0.000 0.910 320 D HN 0.333 nan 8.370 nan 0.000 0.490 321 V N -1.288 118.589 119.914 -0.062 0.000 2.427 321 V HA -0.190 3.931 4.120 0.001 0.000 0.248 321 V C 2.568 178.609 176.094 -0.089 0.000 1.051 321 V CA 0.834 63.072 62.300 -0.102 0.000 1.048 321 V CB -1.104 30.619 31.823 -0.167 0.000 0.666 321 V HN 0.002 nan 8.190 nan 0.000 0.456 322 V N 1.271 121.165 119.914 -0.034 0.000 2.250 322 V HA -0.304 3.817 4.120 0.001 0.000 0.250 322 V C 2.497 178.573 176.094 -0.031 0.000 1.060 322 V CA 2.731 65.034 62.300 0.005 0.000 1.030 322 V CB -0.943 30.929 31.823 0.081 0.000 0.643 322 V HN 0.540 nan 8.190 nan 0.000 0.445 323 D N -0.895 119.488 120.400 -0.028 0.000 2.348 323 D HA -0.083 4.557 4.640 0.001 0.000 0.216 323 D C 2.178 178.435 176.300 -0.073 0.000 0.970 323 D CA 0.648 54.625 54.000 -0.038 0.000 0.889 323 D CB 0.007 40.793 40.800 -0.022 0.000 0.912 323 D HN 0.594 nan 8.370 nan 0.000 0.524 324 E N -0.077 120.066 120.200 -0.095 0.000 2.086 324 E HA 0.005 4.356 4.350 0.001 0.000 0.190 324 E C 2.168 178.648 176.600 -0.200 0.000 0.975 324 E CA 0.223 56.550 56.400 -0.122 0.000 0.813 324 E CB 0.240 29.873 29.700 -0.112 0.000 0.768 324 E HN 0.249 nan 8.360 nan 0.000 0.457 325 I N 0.912 121.335 120.570 -0.246 0.000 2.252 325 I HA -0.252 3.919 4.170 0.001 0.000 0.245 325 I C 2.347 178.117 176.117 -0.578 0.000 1.102 325 I CA 1.078 62.108 61.300 -0.450 0.000 1.385 325 I CB -0.126 37.662 38.000 -0.355 0.000 1.064 325 I HN -0.008 nan 8.210 nan 0.000 0.414 326 R N 0.431 120.771 120.500 -0.267 0.000 2.152 326 R HA -0.217 4.123 4.340 0.001 0.000 0.232 326 R C 2.133 178.373 176.300 -0.101 0.000 1.117 326 R CA 1.465 57.495 56.100 -0.116 0.000 0.981 326 R CB -0.263 30.029 30.300 -0.014 0.000 0.870 326 R HN 0.453 nan 8.270 nan 0.000 0.451 327 E N 0.528 120.647 120.200 -0.134 0.000 2.158 327 E HA -0.100 4.251 4.350 0.001 0.000 0.191 327 E C 1.637 178.179 176.600 -0.097 0.000 0.982 327 E CA 0.690 57.038 56.400 -0.086 0.000 0.823 327 E CB 0.250 29.905 29.700 -0.076 0.000 0.766 327 E HN 0.062 nan 8.360 nan 0.000 0.468 328 V N 0.565 120.358 119.914 -0.202 0.000 2.358 328 V HA -0.207 3.914 4.120 0.001 0.000 0.246 328 V C 1.999 178.082 176.094 -0.019 0.000 1.047 328 V CA 1.732 63.929 62.300 -0.172 0.000 1.035 328 V CB -0.621 31.016 31.823 -0.310 0.000 0.658 328 V HN 0.360 nan 8.190 nan 0.000 0.452 329 F N 0.072 119.994 119.950 -0.047 0.000 2.163 329 F HA -0.137 4.390 4.527 0.001 0.000 0.297 329 F C 2.718 178.488 175.800 -0.050 0.000 1.094 329 F CA 1.013 58.978 58.000 -0.058 0.000 1.290 329 F CB -0.334 38.627 39.000 -0.065 0.000 1.017 329 F HN 0.082 nan 8.300 nan 0.000 0.483 330 S N -0.089 115.697 115.700 0.144 0.000 2.348 330 S HA -0.178 4.293 4.470 0.001 0.000 0.221 330 S C 2.012 176.636 174.600 0.040 0.000 1.033 330 S CA 1.881 60.122 58.200 0.068 0.000 1.010 330 S CB -0.659 62.563 63.200 0.037 0.000 0.891 330 S HN 0.319 nan 8.310 nan 0.000 0.442 331 T N 2.154 116.724 114.554 0.026 0.000 2.720 331 T HA -0.106 4.245 4.350 0.001 0.000 0.268 331 T C 1.842 176.554 174.700 0.020 0.000 1.037 331 T CA 1.227 63.334 62.100 0.013 0.000 1.144 331 T CB -0.210 68.657 68.868 -0.001 0.000 0.864 331 T HN 0.346 nan 8.240 nan 0.000 0.444 332 R N 0.078 120.602 120.500 0.041 0.000 2.148 332 R HA 0.127 4.467 4.340 0.001 0.000 0.223 332 R C 2.114 178.424 176.300 0.016 0.000 1.088 332 R CA 0.738 56.859 56.100 0.035 0.000 0.985 332 R CB -0.196 30.144 30.300 0.067 0.000 0.880 332 R HN 0.522 nan 8.270 nan 0.000 0.451 333 G N 0.888 109.699 108.800 0.020 0.000 2.179 333 G HA2 -0.318 3.643 3.960 0.001 0.000 0.260 333 G HA3 -0.318 3.643 3.960 0.001 0.000 0.260 333 G C -0.016 174.861 174.900 -0.038 0.000 0.977 333 G CA 0.310 45.407 45.100 -0.006 0.000 0.641 333 G HN 0.312 nan 8.290 nan 0.000 0.533 334 R N -0.920 119.551 120.500 -0.048 0.000 2.626 334 R HA 0.618 4.959 4.340 0.001 0.000 0.274 334 R C -0.021 176.140 176.300 -0.232 0.000 1.031 334 R CA -0.025 55.989 56.100 -0.143 0.000 0.898 334 R CB 2.129 32.352 30.300 -0.128 0.000 1.222 334 R HN 1.562 nan 8.270 nan 0.000 0.455 335 G N 1.602 110.087 108.800 -0.526 0.000 2.535 335 G HA2 0.022 3.983 3.960 0.001 0.000 0.662 335 G HA3 0.022 3.983 3.960 0.001 0.000 0.662 335 G C -1.594 172.525 174.900 -1.302 0.000 1.417 335 G CA -0.864 43.486 45.100 -1.250 0.000 0.866 335 G HN 0.556 nan 8.290 nan 0.000 0.647 336 E N 0.105 119.456 120.200 -1.414 0.000 2.321 336 E HA 0.609 4.960 4.350 0.001 0.000 0.278 336 E C -1.486 175.017 176.600 -0.163 0.000 0.902 336 E CA -0.954 55.121 56.400 -0.541 0.000 0.758 336 E CB 2.246 31.707 29.700 -0.398 0.000 1.213 336 E HN 0.786 nan 8.360 nan 0.000 0.426 337 L N 3.854 125.177 121.223 0.167 0.000 2.334 337 L HA 0.435 4.776 4.340 0.001 0.000 0.273 337 L C -0.852 176.106 176.870 0.147 0.000 1.013 337 L CA -0.448 54.537 54.840 0.242 0.000 0.816 337 L CB 1.397 43.632 42.059 0.294 0.000 1.278 337 L HN 0.576 nan 8.230 nan 0.000 0.431 338 D N 2.087 122.564 120.400 0.129 0.000 2.344 338 D HA 0.059 4.700 4.640 0.001 0.000 0.244 338 D C -0.366 175.971 176.300 0.060 0.000 1.134 338 D CA -0.381 53.672 54.000 0.089 0.000 0.930 338 D CB 0.721 41.564 40.800 0.072 0.000 1.175 338 D HN 0.465 nan 8.370 nan 0.000 0.437 339 E N 0.538 120.763 120.200 0.041 0.000 2.341 339 E HA 0.065 4.416 4.350 0.001 0.000 0.256 339 E C -0.365 176.231 176.600 -0.006 0.000 1.125 339 E CA 0.065 56.478 56.400 0.021 0.000 0.939 339 E CB -0.243 29.468 29.700 0.018 0.000 0.991 339 E HN 0.365 nan 8.360 nan 0.000 0.458 340 L N 4.798 126.009 121.223 -0.020 0.000 2.437 340 L HA 0.147 4.488 4.340 0.001 0.000 0.243 340 L C 0.362 177.180 176.870 -0.087 0.000 1.346 340 L CA -0.152 54.640 54.840 -0.080 0.000 1.233 340 L CB -0.403 41.600 42.059 -0.093 0.000 1.436 340 L HN 0.467 nan 8.230 nan 0.000 0.416 341 D N -2.275 118.088 120.400 -0.062 0.000 2.368 341 D HA -0.015 4.626 4.640 0.001 0.000 0.218 341 D C 0.387 176.658 176.300 -0.048 0.000 1.112 341 D CA -0.107 53.865 54.000 -0.046 0.000 0.834 341 D CB 0.326 41.115 40.800 -0.017 0.000 0.953 341 D HN 0.184 nan 8.370 nan 0.000 0.505 342 D N 0.110 120.459 120.400 -0.085 0.000 3.078 342 D HA 0.084 4.724 4.640 0.001 0.000 0.363 342 D C -0.416 175.796 176.300 -0.147 0.000 1.391 342 D CA -0.433 53.529 54.000 -0.064 0.000 0.754 342 D CB 0.144 40.963 40.800 0.032 0.000 1.238 342 D HN -0.131 nan 8.370 nan 0.000 0.500 343 M N 0.675 120.156 119.600 -0.198 0.000 2.240 343 M HA 0.235 4.716 4.480 0.001 0.000 0.333 343 M C 0.901 177.106 176.300 -0.159 0.000 1.110 343 M CA 0.017 55.153 55.300 -0.274 0.000 1.173 343 M CB 0.470 32.861 32.600 -0.348 0.000 1.458 343 M HN 0.239 nan 8.290 nan 0.000 0.458 344 E N 0.000 120.113 120.200 -0.145 0.000 2.725 344 E HA 0.000 4.350 4.350 0.001 0.000 0.291 344 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 344 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440