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 1svx_1_B DATA FIRST_RESID 5 DATA SEQUENCE GKLVIWINGD KGYNGLAEVG KKFEKDTGIK VTVEHPDKLE EKFPQVAATG DATA SEQUENCE DGPDIIFWAH DRFGGYAQSG LLAEITPDKA FQDKLYPFTW DAVRYNGKLI DATA SEQUENCE AYPIAVEALS LIYNKDLLPN PPKTWEEIPA LDKELKAKGK SALMFNLQEP DATA SEQUENCE YFTWPLIAAD GGYAFKYENG KYDIKDVGVD NAGAKAGLTF LVDLIKNKHM DATA SEQUENCE NADTDYSIAE AAFNKGETAM TINGPWAWSN IDTSKVNYGV TVLPTFKGQP DATA SEQUENCE SKPFVGVLSA GINAASPNKE LAKEFLENYL LTDEGLEAVN KDKPLGAVAL DATA SEQUENCE KSYEEELAKD PRIAATMENA QKGEIMPNIP QMSAFWYAVR TAVINAASGR DATA SEQUENCE QTVDEALKDA QTGSGGTPG 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 5 G C 0.000 174.908 174.900 0.013 0.000 0.946 5 G CA 0.000 45.104 45.100 0.007 0.000 0.502 6 K N 1.188 121.598 120.400 0.016 0.000 2.565 6 K HA 0.574 4.897 4.320 0.006 0.000 0.251 6 K C -1.357 175.244 176.600 0.002 0.000 0.956 6 K CA -0.843 55.453 56.287 0.015 0.000 0.809 6 K CB 1.693 34.196 32.500 0.004 0.000 1.267 6 K HN 0.130 nan 8.250 nan 0.000 0.438 7 L N 4.540 125.761 121.223 -0.004 0.000 2.287 7 L HA 0.463 4.807 4.340 0.006 0.000 0.287 7 L C -0.624 176.197 176.870 -0.081 0.000 1.022 7 L CA -1.132 53.667 54.840 -0.069 0.000 0.814 7 L CB 1.778 43.745 42.059 -0.153 0.000 1.217 7 L HN 0.352 nan 8.230 nan 0.000 0.420 8 V N 5.244 125.115 119.914 -0.071 0.000 2.483 8 V HA 0.495 4.619 4.120 0.006 0.000 0.295 8 V C 0.087 176.165 176.094 -0.026 0.000 1.035 8 V CA -0.390 61.891 62.300 -0.032 0.000 0.896 8 V CB 2.069 33.875 31.823 -0.028 0.000 0.986 8 V HN 0.509 nan 8.190 nan 0.000 0.447 9 I N 3.128 123.741 120.570 0.072 0.000 2.545 9 I HA 0.450 4.623 4.170 0.006 0.000 0.292 9 I C -1.304 175.064 176.117 0.419 0.000 1.040 9 I CA -0.439 60.964 61.300 0.171 0.000 1.068 9 I CB 2.370 40.432 38.000 0.102 0.000 1.251 9 I HN 0.516 nan 8.210 nan 0.000 0.424 10 W N 7.060 128.444 121.300 0.141 0.000 2.475 10 W HA 0.707 5.371 4.660 0.006 0.000 0.317 10 W C -0.554 176.112 176.519 0.244 0.000 1.046 10 W CA -0.957 56.476 57.345 0.147 0.000 1.215 10 W CB 1.447 30.973 29.460 0.110 0.000 1.335 10 W HN 0.191 nan 8.180 nan 0.000 0.471 11 I N 3.074 123.854 120.570 0.351 0.000 2.752 11 I HA 0.257 4.431 4.170 0.006 0.000 0.295 11 I C 0.028 176.305 176.117 0.268 0.000 1.219 11 I CA -0.749 60.730 61.300 0.297 0.000 1.030 11 I CB 1.571 39.599 38.000 0.047 0.000 1.259 11 I HN 0.397 nan 8.210 nan 0.000 0.423 12 N N 3.246 122.129 118.700 0.305 0.000 2.305 12 N HA 0.022 4.766 4.740 0.006 0.000 0.232 12 N C 1.038 176.669 175.510 0.202 0.000 1.274 12 N CA 0.907 54.114 53.050 0.261 0.000 0.870 12 N CB 0.918 39.475 38.487 0.116 0.000 1.105 12 N HN 0.841 nan 8.380 nan 0.000 0.436 13 G N 0.465 109.391 108.800 0.210 0.000 2.598 13 G HA2 -0.179 3.784 3.960 0.006 0.000 0.215 13 G HA3 -0.179 3.784 3.960 0.006 0.000 0.215 13 G C 0.621 175.623 174.900 0.170 0.000 1.131 13 G CA 0.534 45.785 45.100 0.251 0.000 0.785 13 G HN 0.830 nan 8.290 nan 0.000 0.539 14 D N -0.425 120.018 120.400 0.072 0.000 2.339 14 D HA 0.154 4.797 4.640 0.006 0.000 0.217 14 D C 0.963 177.242 176.300 -0.035 0.000 1.050 14 D CA 0.083 54.085 54.000 0.004 0.000 0.856 14 D CB 0.323 41.103 40.800 -0.032 0.000 0.922 14 D HN -0.019 nan 8.370 nan 0.000 0.518 15 K N 0.144 120.532 120.400 -0.020 0.000 2.148 15 K HA 0.611 4.935 4.320 0.006 0.000 0.239 15 K C 0.841 177.349 176.600 -0.154 0.000 1.018 15 K CA -0.480 55.773 56.287 -0.057 0.000 0.923 15 K CB 0.836 33.322 32.500 -0.025 0.000 1.117 15 K HN 0.009 nan 8.250 nan 0.000 0.477 16 G N 1.675 110.382 108.800 -0.155 0.000 3.209 16 G HA2 0.088 4.051 3.960 0.006 0.000 0.274 16 G HA3 0.088 4.051 3.960 0.006 0.000 0.274 16 G C 0.350 175.118 174.900 -0.221 0.000 0.850 16 G CA -0.161 44.795 45.100 -0.240 0.000 1.907 16 G HN 0.661 nan 8.290 nan 0.000 0.591 17 Y N -0.298 119.915 120.300 -0.145 0.000 2.439 17 Y HA -0.045 4.509 4.550 0.006 0.000 0.292 17 Y C 1.962 177.803 175.900 -0.097 0.000 1.130 17 Y CA 0.291 58.299 58.100 -0.153 0.000 1.254 17 Y CB -0.495 37.829 38.460 -0.226 0.000 1.000 17 Y HN 0.307 nan 8.280 nan 0.000 0.554 18 N N 1.143 119.738 118.700 -0.175 0.000 2.106 18 N HA -0.096 4.648 4.740 0.006 0.000 0.188 18 N C 2.148 177.656 175.510 -0.004 0.000 1.029 18 N CA 1.519 54.554 53.050 -0.025 0.000 0.848 18 N CB -0.771 37.629 38.487 -0.145 0.000 1.007 18 N HN 0.584 nan 8.380 nan 0.000 0.423 19 G N 1.754 110.521 108.800 -0.055 0.000 2.408 19 G HA2 -0.173 3.791 3.960 0.006 0.000 0.217 19 G HA3 -0.173 3.791 3.960 0.006 0.000 0.217 19 G C 1.621 176.533 174.900 0.019 0.000 1.150 19 G CA 0.321 45.411 45.100 -0.017 0.000 0.776 19 G HN 0.197 nan 8.290 nan 0.000 0.542 20 L N 1.457 122.687 121.223 0.012 0.000 2.046 20 L HA 0.165 4.509 4.340 0.006 0.000 0.208 20 L C 3.009 179.950 176.870 0.118 0.000 1.077 20 L CA 2.118 56.986 54.840 0.047 0.000 0.747 20 L CB -0.770 41.261 42.059 -0.047 0.000 0.896 20 L HN 0.222 nan 8.230 nan 0.000 0.432 21 A N -0.767 122.115 122.820 0.104 0.000 1.908 21 A HA -0.286 4.038 4.320 0.006 0.000 0.218 21 A C 2.330 179.992 177.584 0.132 0.000 1.181 21 A CA 1.798 53.907 52.037 0.121 0.000 0.627 21 A CB -0.784 18.290 19.000 0.123 0.000 0.818 21 A HN 0.639 nan 8.150 nan 0.000 0.445 22 E N -0.181 120.083 120.200 0.106 0.000 2.204 22 E HA -0.125 4.228 4.350 0.006 0.000 0.195 22 E C 1.729 178.410 176.600 0.135 0.000 0.990 22 E CA 1.278 57.738 56.400 0.100 0.000 0.821 22 E CB -0.106 29.632 29.700 0.064 0.000 0.750 22 E HN 0.387 nan 8.360 nan 0.000 0.477 23 V N 0.283 120.293 119.914 0.161 0.000 2.323 23 V HA -0.131 3.993 4.120 0.006 0.000 0.244 23 V C 2.411 178.718 176.094 0.355 0.000 1.041 23 V CA 1.784 64.206 62.300 0.202 0.000 1.025 23 V CB -0.817 31.105 31.823 0.166 0.000 0.656 23 V HN 0.478 nan 8.190 nan 0.000 0.451 24 G N -0.242 108.820 108.800 0.437 0.000 2.498 24 G HA2 -0.261 3.702 3.960 0.006 0.000 0.219 24 G HA3 -0.261 3.702 3.960 0.006 0.000 0.219 24 G C 1.577 176.681 174.900 0.339 0.000 1.119 24 G CA 0.880 46.275 45.100 0.492 0.000 0.766 24 G HN 0.537 nan 8.290 nan 0.000 0.552 25 K N 0.756 121.305 120.400 0.249 0.000 2.097 25 K HA -0.046 4.277 4.320 0.006 0.000 0.205 25 K C 2.279 178.999 176.600 0.199 0.000 1.050 25 K CA 1.397 57.793 56.287 0.182 0.000 0.938 25 K CB -0.195 32.386 32.500 0.135 0.000 0.718 25 K HN 0.305 nan 8.250 nan 0.000 0.442 26 K N -0.298 120.259 120.400 0.261 0.000 2.116 26 K HA -0.125 4.199 4.320 0.006 0.000 0.203 26 K C 2.008 178.848 176.600 0.400 0.000 1.052 26 K CA 0.829 57.292 56.287 0.295 0.000 0.952 26 K CB -0.205 32.475 32.500 0.300 0.000 0.729 26 K HN 0.105 nan 8.250 nan 0.000 0.446 27 F N 2.582 122.662 119.950 0.217 0.000 2.134 27 F HA -0.155 4.376 4.527 0.006 0.000 0.299 27 F C 2.182 177.964 175.800 -0.031 0.000 1.097 27 F CA 1.857 59.767 58.000 -0.150 0.000 1.264 27 F CB -0.208 38.672 39.000 -0.200 0.000 1.001 27 F HN 0.165 nan 8.300 nan 0.000 0.479 28 E N 0.211 120.460 120.200 0.083 0.000 2.268 28 E HA -0.243 4.111 4.350 0.006 0.000 0.195 28 E C 1.787 178.364 176.600 -0.037 0.000 0.995 28 E CA 0.808 57.195 56.400 -0.021 0.000 0.836 28 E CB -0.200 29.542 29.700 0.070 0.000 0.763 28 E HN 0.370 nan 8.360 nan 0.000 0.491 29 K N -0.017 120.399 120.400 0.026 0.000 2.437 29 K HA -0.023 4.300 4.320 0.006 0.000 0.198 29 K C -0.085 176.526 176.600 0.018 0.000 1.024 29 K CA 0.481 56.786 56.287 0.030 0.000 1.148 29 K CB 0.437 32.978 32.500 0.068 0.000 0.860 29 K HN 0.026 nan 8.250 nan 0.000 0.515 30 D N -1.573 118.808 120.400 -0.030 0.000 2.486 30 D HA -0.014 4.629 4.640 0.006 0.000 0.243 30 D C 0.942 177.164 176.300 -0.130 0.000 1.146 30 D CA 0.616 54.602 54.000 -0.023 0.000 0.821 30 D CB 1.277 42.144 40.800 0.112 0.000 1.201 30 D HN 0.285 nan 8.370 nan 0.000 0.525 31 T N -4.249 110.145 114.554 -0.266 0.000 3.028 31 T HA 0.374 4.727 4.350 0.006 0.000 0.262 31 T C 1.637 176.205 174.700 -0.221 0.000 0.916 31 T CA 0.538 62.455 62.100 -0.306 0.000 0.873 31 T CB 1.177 69.688 68.868 -0.595 0.000 1.232 31 T HN 0.097 nan 8.240 nan 0.000 0.529 32 G N 2.146 110.834 108.800 -0.187 0.000 2.143 32 G HA2 -0.165 3.799 3.960 0.006 0.000 0.249 32 G HA3 -0.165 3.799 3.960 0.006 0.000 0.249 32 G C -0.047 174.796 174.900 -0.094 0.000 0.981 32 G CA -0.010 45.027 45.100 -0.105 0.000 0.665 32 G HN 0.573 nan 8.290 nan 0.000 0.528 33 I N 0.977 121.456 120.570 -0.151 0.000 2.363 33 I HA 0.250 4.424 4.170 0.006 0.000 0.292 33 I C 0.846 176.981 176.117 0.029 0.000 1.075 33 I CA -1.109 60.159 61.300 -0.054 0.000 1.333 33 I CB 1.000 38.985 38.000 -0.025 0.000 1.415 33 I HN 0.101 nan 8.210 nan 0.000 0.502 34 K N 6.430 126.847 120.400 0.028 0.000 2.395 34 K HA 0.172 4.496 4.320 0.006 0.000 0.283 34 K C -0.860 175.772 176.600 0.053 0.000 1.068 34 K CA 0.115 56.426 56.287 0.040 0.000 1.039 34 K CB 0.154 32.668 32.500 0.024 0.000 0.924 34 K HN 0.387 nan 8.250 nan 0.000 0.468 35 V N 5.133 125.089 119.914 0.070 0.000 2.370 35 V HA 0.328 4.452 4.120 0.006 0.000 0.279 35 V C -0.217 175.890 176.094 0.023 0.000 1.029 35 V CA -0.663 61.655 62.300 0.030 0.000 0.870 35 V CB 1.593 33.444 31.823 0.047 0.000 0.984 35 V HN 0.843 nan 8.190 nan 0.000 0.451 36 T N 4.458 119.015 114.554 0.005 0.000 2.792 36 T HA 0.569 4.923 4.350 0.006 0.000 0.280 36 T C -0.422 174.307 174.700 0.048 0.000 0.990 36 T CA -0.437 61.685 62.100 0.035 0.000 0.960 36 T CB 1.691 70.587 68.868 0.047 0.000 0.939 36 T HN 0.317 nan 8.240 nan 0.000 0.439 37 V N 3.966 123.919 119.914 0.064 0.000 2.350 37 V HA 0.424 4.548 4.120 0.006 0.000 0.285 37 V C -0.047 176.099 176.094 0.086 0.000 1.014 37 V CA -0.685 61.663 62.300 0.081 0.000 0.831 37 V CB 1.213 33.078 31.823 0.071 0.000 1.000 37 V HN 0.853 nan 8.190 nan 0.000 0.433 38 E N 3.380 123.655 120.200 0.126 0.000 2.263 38 E HA 0.581 4.935 4.350 0.006 0.000 0.264 38 E C -0.852 175.736 176.600 -0.020 0.000 0.923 38 E CA -0.742 55.674 56.400 0.026 0.000 0.802 38 E CB 1.944 31.648 29.700 0.006 0.000 1.228 38 E HN 0.870 nan 8.360 nan 0.000 0.417 39 H N -0.165 118.709 119.070 -0.326 0.000 2.511 39 H HA 0.292 4.851 4.556 0.006 0.000 0.228 39 H C -2.752 172.385 175.328 -0.319 0.000 1.424 39 H CA -2.119 53.747 56.048 -0.303 0.000 1.321 39 H CB -0.459 29.118 29.762 -0.308 0.000 1.720 39 H HN 0.265 nan 8.280 nan 0.000 0.512 40 P HA 0.043 nan 4.420 nan 0.000 0.271 40 P C 0.065 177.170 177.300 -0.324 0.000 1.216 40 P CA -0.007 62.792 63.100 -0.501 0.000 0.776 40 P CB 1.694 32.978 31.700 -0.693 0.000 0.881 41 D N 2.124 122.398 120.400 -0.210 0.000 2.362 41 D HA 0.011 4.655 4.640 0.006 0.000 0.242 41 D C 0.568 176.796 176.300 -0.120 0.000 1.132 41 D CA -0.382 53.556 54.000 -0.103 0.000 0.907 41 D CB 0.810 41.571 40.800 -0.066 0.000 1.195 41 D HN 0.585 nan 8.370 nan 0.000 0.429 42 K N 0.012 120.371 120.400 -0.069 0.000 3.281 42 K HA -0.258 4.066 4.320 0.006 0.000 0.295 42 K C 1.157 177.684 176.600 -0.122 0.000 1.233 42 K CA 0.829 57.067 56.287 -0.082 0.000 0.866 42 K CB -1.495 30.967 32.500 -0.064 0.000 1.265 42 K HN 0.554 nan 8.250 nan 0.000 0.482 43 L N 0.348 121.467 121.223 -0.173 0.000 2.079 43 L HA -0.129 4.215 4.340 0.006 0.000 0.210 43 L C 2.336 179.213 176.870 0.013 0.000 1.081 43 L CA 2.176 56.919 54.840 -0.163 0.000 0.752 43 L CB -0.626 41.306 42.059 -0.212 0.000 0.896 43 L HN 0.364 nan 8.230 nan 0.000 0.433 44 E N 0.967 120.971 120.200 -0.326 0.000 2.107 44 E HA -0.240 4.113 4.350 0.006 0.000 0.191 44 E C 1.743 178.300 176.600 -0.071 0.000 0.982 44 E CA 1.653 57.805 56.400 -0.413 0.000 0.809 44 E CB -0.545 28.300 29.700 -1.424 0.000 0.756 44 E HN 0.806 nan 8.360 nan 0.000 0.459 45 E N 0.632 120.778 120.200 -0.090 0.000 2.285 45 E HA -0.045 4.309 4.350 0.006 0.000 0.194 45 E C 1.985 178.610 176.600 0.041 0.000 0.997 45 E CA 0.588 56.985 56.400 -0.005 0.000 0.845 45 E CB 0.116 29.801 29.700 -0.026 0.000 0.782 45 E HN 0.233 nan 8.360 nan 0.000 0.491 46 K N 0.283 120.728 120.400 0.076 0.000 2.202 46 K HA -0.056 4.267 4.320 0.006 0.000 0.201 46 K C 1.844 178.556 176.600 0.186 0.000 1.051 46 K CA 0.151 56.514 56.287 0.126 0.000 0.977 46 K CB -0.012 32.572 32.500 0.140 0.000 0.792 46 K HN -0.021 nan 8.250 nan 0.000 0.469 47 F N 3.664 123.679 119.950 0.108 0.000 2.063 47 F HA -0.156 4.374 4.527 0.006 0.000 0.298 47 F C -1.237 174.409 175.800 -0.256 0.000 1.109 47 F CA 1.497 59.439 58.000 -0.097 0.000 1.212 47 F CB -0.827 38.023 39.000 -0.249 0.000 0.973 47 F HN 0.086 nan 8.300 nan 0.000 0.480 48 P HA -0.176 nan 4.420 nan 0.000 0.225 48 P C 0.961 178.107 177.300 -0.256 0.000 1.148 48 P CA 1.636 64.528 63.100 -0.345 0.000 0.779 48 P CB -0.146 31.517 31.700 -0.061 0.000 0.780 49 Q N -0.763 118.934 119.800 -0.172 0.000 2.226 49 Q HA 0.008 4.352 4.340 0.006 0.000 0.199 49 Q C 2.233 178.143 176.000 -0.151 0.000 0.945 49 Q CA 0.603 56.335 55.803 -0.120 0.000 0.861 49 Q CB -0.311 28.398 28.738 -0.049 0.000 0.953 49 Q HN 0.085 nan 8.270 nan 0.000 0.490 50 V N 0.231 120.042 119.914 -0.170 0.000 2.725 50 V HA 0.069 4.193 4.120 0.006 0.000 0.247 50 V C 1.774 177.672 176.094 -0.327 0.000 1.058 50 V CA 1.449 63.645 62.300 -0.173 0.000 1.080 50 V CB 0.058 31.849 31.823 -0.054 0.000 0.713 50 V HN 0.311 nan 8.190 nan 0.000 0.465 51 A N 0.236 122.703 122.820 -0.588 0.000 2.167 51 A HA 0.391 4.714 4.320 0.006 0.000 0.214 51 A C 1.720 178.998 177.584 -0.510 0.000 1.151 51 A CA 0.794 52.372 52.037 -0.765 0.000 0.735 51 A CB -0.675 17.291 19.000 -1.723 0.000 0.802 51 A HN 0.903 nan 8.150 nan 0.000 0.467 52 A N 0.461 123.050 122.820 -0.386 0.000 3.125 52 A HA 0.436 4.760 4.320 0.006 0.000 0.272 52 A C 0.790 178.258 177.584 -0.193 0.000 1.976 52 A CA 0.997 52.882 52.037 -0.254 0.000 1.502 52 A CB -1.763 17.124 19.000 -0.188 0.000 0.959 52 A HN 0.966 nan 8.150 nan 0.000 0.608 53 T N -1.255 113.177 114.554 -0.202 0.000 0.541 53 T HA 0.099 4.452 4.350 0.006 0.000 0.774 53 T C 1.629 176.246 174.700 -0.140 0.000 0.992 53 T CA 1.819 63.829 62.100 -0.150 0.000 4.077 53 T CB -0.927 67.876 68.868 -0.109 0.000 2.303 53 T HN 2.629 nan 8.240 nan 0.000 0.398 54 G N 1.322 110.057 108.800 -0.108 0.000 4.890 54 G HA2 -0.117 3.846 3.960 0.006 0.000 0.221 54 G HA3 -0.117 3.846 3.960 0.006 0.000 0.221 54 G C -0.430 174.410 174.900 -0.100 0.000 1.472 54 G CA 1.225 46.269 45.100 -0.093 0.000 0.962 54 G HN 1.422 nan 8.290 nan 0.000 0.671 55 D N -0.531 119.790 120.400 -0.131 0.000 2.712 55 D HA 0.589 5.233 4.640 0.006 0.000 0.231 55 D C 0.053 176.237 176.300 -0.193 0.000 1.105 55 D CA 1.029 54.946 54.000 -0.138 0.000 0.762 55 D CB 0.702 41.447 40.800 -0.093 0.000 2.410 55 D HN 1.336 nan 8.370 nan 0.000 0.467 56 G N 0.415 109.070 108.800 -0.242 0.000 2.606 56 G HA2 0.744 4.707 3.960 0.006 0.000 0.300 56 G HA3 0.744 4.707 3.960 0.006 0.000 0.300 56 G C -2.963 171.697 174.900 -0.400 0.000 1.360 56 G CA -0.897 43.975 45.100 -0.380 0.000 0.783 56 G HN 0.295 nan 8.290 nan 0.000 0.484 57 P HA 0.187 nan 4.420 nan 0.000 0.271 57 P C -0.360 176.794 177.300 -0.243 0.000 1.233 57 P CA -0.023 62.755 63.100 -0.535 0.000 0.789 57 P CB 1.485 32.613 31.700 -0.955 0.000 0.951 58 D N 0.212 120.513 120.400 -0.166 0.000 2.183 58 D HA 0.080 4.724 4.640 0.006 0.000 0.205 58 D C 0.703 176.945 176.300 -0.096 0.000 0.962 58 D CA 1.304 55.240 54.000 -0.107 0.000 0.849 58 D CB 0.344 41.089 40.800 -0.091 0.000 0.978 58 D HN 0.366 nan 8.370 nan 0.000 0.488 59 I N 1.140 121.653 120.570 -0.095 0.000 2.499 59 I HA 0.340 4.514 4.170 0.006 0.000 0.288 59 I C -0.736 175.378 176.117 -0.005 0.000 1.048 59 I CA -0.723 60.539 61.300 -0.064 0.000 1.062 59 I CB 3.126 41.126 38.000 -0.000 0.000 1.238 59 I HN -0.213 nan 8.210 nan 0.000 0.426 60 I N 5.538 126.041 120.570 -0.111 0.000 2.433 60 I HA 0.494 4.668 4.170 0.006 0.000 0.292 60 I C -1.426 174.841 176.117 0.250 0.000 1.001 60 I CA -0.471 60.843 61.300 0.023 0.000 1.119 60 I CB 1.420 39.117 38.000 -0.505 0.000 1.289 60 I HN 0.325 nan 8.210 nan 0.000 0.438 61 F N 7.764 127.924 119.950 0.352 0.000 2.427 61 F HA 0.560 5.090 4.527 0.006 0.000 0.346 61 F C -0.380 175.726 175.800 0.510 0.000 1.120 61 F CA -0.175 58.061 58.000 0.393 0.000 1.033 61 F CB 1.255 40.414 39.000 0.265 0.000 1.126 61 F HN 0.441 nan 8.300 nan 0.000 0.462 62 W N 1.498 122.918 121.300 0.198 0.000 2.986 62 W HA 0.553 5.217 4.660 0.006 0.000 0.345 62 W C -1.434 174.870 176.519 -0.359 0.000 1.191 62 W CA -1.359 55.963 57.345 -0.038 0.000 1.170 62 W CB 1.371 30.861 29.460 0.051 0.000 1.438 62 W HN 0.610 nan 8.180 nan 0.000 0.567 63 A N 1.649 124.075 122.820 -0.657 0.000 2.520 63 A HA 0.076 4.400 4.320 0.006 0.000 0.245 63 A C 1.000 178.292 177.584 -0.486 0.000 1.072 63 A CA 1.167 52.931 52.037 -0.456 0.000 0.761 63 A CB -0.157 18.559 19.000 -0.474 0.000 1.004 63 A HN 0.840 nan 8.150 nan 0.000 0.499 64 H N 1.630 120.446 119.070 -0.424 0.000 2.426 64 H HA -0.253 4.307 4.556 0.006 0.000 0.298 64 H C 1.164 176.367 175.328 -0.208 0.000 1.107 64 H CA 2.140 57.946 56.048 -0.403 0.000 1.298 64 H CB -0.507 29.168 29.762 -0.146 0.000 1.377 64 H HN 0.814 nan 8.280 nan 0.000 0.519 65 D N 0.240 120.053 120.400 -0.978 0.000 2.133 65 D HA -0.236 4.407 4.640 0.006 0.000 0.195 65 D C 2.120 178.262 176.300 -0.262 0.000 0.997 65 D CA 1.015 54.685 54.000 -0.549 0.000 0.840 65 D CB -0.187 40.354 40.800 -0.431 0.000 0.947 65 D HN 0.157 nan 8.370 nan 0.000 0.452 66 R N -0.655 119.714 120.500 -0.219 0.000 2.189 66 R HA -0.012 4.332 4.340 0.006 0.000 0.223 66 R C 1.401 177.436 176.300 -0.441 0.000 1.092 66 R CA 0.361 56.301 56.100 -0.266 0.000 0.989 66 R CB -0.490 29.712 30.300 -0.165 0.000 0.876 66 R HN 0.303 nan 8.270 nan 0.000 0.457 67 F N -0.539 119.165 119.950 -0.411 0.000 2.502 67 F HA 0.081 4.612 4.527 0.006 0.000 0.298 67 F C 2.279 177.897 175.800 -0.303 0.000 1.111 67 F CA 0.543 58.340 58.000 -0.340 0.000 1.445 67 F CB -1.180 37.803 39.000 -0.028 0.000 1.081 67 F HN 0.076 nan 8.300 nan 0.000 0.558 68 G N 0.167 108.899 108.800 -0.112 0.000 2.421 68 G HA2 -0.182 3.781 3.960 0.006 0.000 0.216 68 G HA3 -0.182 3.781 3.960 0.006 0.000 0.216 68 G C 2.089 176.698 174.900 -0.485 0.000 1.171 68 G CA 0.840 45.753 45.100 -0.312 0.000 0.775 68 G HN 0.451 nan 8.290 nan 0.000 0.543 69 G N -0.102 108.534 108.800 -0.275 0.000 2.418 69 G HA2 -0.205 3.759 3.960 0.006 0.000 0.217 69 G HA3 -0.205 3.759 3.960 0.006 0.000 0.217 69 G C 1.645 176.532 174.900 -0.022 0.000 1.158 69 G CA 1.081 46.091 45.100 -0.151 0.000 0.771 69 G HN 0.366 nan 8.290 nan 0.000 0.545 70 Y N 1.290 121.542 120.300 -0.080 0.000 2.128 70 Y HA -0.016 4.538 4.550 0.006 0.000 0.284 70 Y C 3.139 178.959 175.900 -0.132 0.000 1.154 70 Y CA 0.238 58.307 58.100 -0.053 0.000 1.149 70 Y CB -1.256 37.206 38.460 0.003 0.000 0.976 70 Y HN 0.274 nan 8.280 nan 0.000 0.505 71 A N -0.211 122.551 122.820 -0.096 0.000 1.969 71 A HA -0.240 4.084 4.320 0.006 0.000 0.218 71 A C 2.233 179.722 177.584 -0.159 0.000 1.169 71 A CA 1.620 53.553 52.037 -0.172 0.000 0.635 71 A CB -0.754 18.066 19.000 -0.301 0.000 0.810 71 A HN 0.431 nan 8.150 nan 0.000 0.445 72 Q N 1.376 120.982 119.800 -0.323 0.000 2.045 72 Q HA -0.182 4.162 4.340 0.006 0.000 0.206 72 Q C 1.767 177.797 176.000 0.051 0.000 0.991 72 Q CA 2.698 58.492 55.803 -0.014 0.000 0.851 72 Q CB -0.523 28.200 28.738 -0.024 0.000 0.911 72 Q HN 0.643 nan 8.270 nan 0.000 0.418 73 S N -1.413 114.297 115.700 0.016 0.000 2.679 73 S HA 0.370 4.844 4.470 0.006 0.000 0.233 73 S C 0.970 175.570 174.600 -0.001 0.000 0.951 73 S CA 0.037 58.245 58.200 0.014 0.000 0.973 73 S CB -0.190 63.012 63.200 0.003 0.000 0.778 73 S HN 0.751 nan 8.310 nan 0.000 0.477 74 G N 1.347 110.156 108.800 0.015 0.000 2.305 74 G HA2 -0.243 3.721 3.960 0.006 0.000 0.287 74 G HA3 -0.243 3.721 3.960 0.006 0.000 0.287 74 G C 0.319 175.203 174.900 -0.028 0.000 1.036 74 G CA 0.617 45.721 45.100 0.006 0.000 0.887 74 G HN 0.601 nan 8.290 nan 0.000 0.505 75 L N -1.518 119.686 121.223 -0.032 0.000 2.567 75 L HA 0.406 4.749 4.340 0.006 0.000 0.225 75 L C 1.251 178.103 176.870 -0.030 0.000 1.119 75 L CA 0.223 55.011 54.840 -0.086 0.000 0.871 75 L CB 0.074 42.034 42.059 -0.164 0.000 1.036 75 L HN 0.244 nan 8.230 nan 0.000 0.459 76 L N -0.219 121.003 121.223 -0.002 0.000 2.342 76 L HA 0.656 5.000 4.340 0.006 0.000 0.271 76 L C 0.111 176.976 176.870 -0.008 0.000 1.008 76 L CA -0.689 54.142 54.840 -0.015 0.000 0.818 76 L CB 1.919 43.947 42.059 -0.051 0.000 1.296 76 L HN -0.120 nan 8.230 nan 0.000 0.427 77 A N 1.543 124.356 122.820 -0.013 0.000 2.340 77 A HA 0.277 4.600 4.320 0.006 0.000 0.268 77 A C -0.095 177.494 177.584 0.008 0.000 1.100 77 A CA -0.317 51.720 52.037 -0.000 0.000 0.803 77 A CB 0.473 19.473 19.000 0.001 0.000 1.043 77 A HN 0.786 nan 8.150 nan 0.000 0.488 78 E N 2.466 122.675 120.200 0.014 0.000 2.223 78 E HA 0.366 4.720 4.350 0.006 0.000 0.282 78 E C -0.091 176.508 176.600 -0.002 0.000 1.046 78 E CA -0.457 55.951 56.400 0.013 0.000 0.857 78 E CB 0.269 29.979 29.700 0.017 0.000 1.055 78 E HN 0.585 nan 8.360 nan 0.000 0.409 79 I N 1.948 122.501 120.570 -0.028 0.000 2.713 79 I HA 0.400 4.574 4.170 0.006 0.000 0.300 79 I C -0.172 175.901 176.117 -0.073 0.000 1.009 79 I CA -0.599 60.671 61.300 -0.050 0.000 1.305 79 I CB 1.667 39.547 38.000 -0.200 0.000 1.430 79 I HN 0.487 nan 8.210 nan 0.000 0.546 80 T N 1.354 115.884 114.554 -0.040 0.000 3.542 80 T HA 0.431 4.785 4.350 0.006 0.000 0.276 80 T C -2.270 172.410 174.700 -0.034 0.000 1.412 80 T CA -1.111 60.956 62.100 -0.054 0.000 1.664 80 T CB -0.093 68.758 68.868 -0.029 0.000 0.863 80 T HN 0.608 nan 8.240 nan 0.000 0.661 81 P HA 0.262 nan 4.420 nan 0.000 0.271 81 P C -0.322 176.981 177.300 0.005 0.000 1.218 81 P CA -0.098 63.025 63.100 0.037 0.000 0.780 81 P CB 0.791 32.611 31.700 0.201 0.000 0.901 82 D N 0.328 120.768 120.400 0.066 0.000 2.358 82 D HA 0.071 4.715 4.640 0.006 0.000 0.244 82 D C 1.265 177.597 176.300 0.055 0.000 1.163 82 D CA -0.693 53.336 54.000 0.047 0.000 0.945 82 D CB 0.836 41.674 40.800 0.064 0.000 1.152 82 D HN 0.273 nan 8.370 nan 0.000 0.451 83 K N 0.405 120.813 120.400 0.013 0.000 2.218 83 K HA -0.273 4.051 4.320 0.006 0.000 0.205 83 K C 1.808 178.432 176.600 0.041 0.000 1.046 83 K CA 1.423 57.710 56.287 -0.001 0.000 0.933 83 K CB -0.311 32.184 32.500 -0.007 0.000 0.728 83 K HN 0.554 nan 8.250 nan 0.000 0.454 84 A N 0.465 123.332 122.820 0.080 0.000 1.854 84 A HA -0.123 4.201 4.320 0.006 0.000 0.214 84 A C 1.960 179.627 177.584 0.139 0.000 1.192 84 A CA 1.136 53.230 52.037 0.094 0.000 0.611 84 A CB -0.777 18.284 19.000 0.100 0.000 0.832 84 A HN 0.464 nan 8.150 nan 0.000 0.442 85 F N 0.834 120.825 119.950 0.069 0.000 2.134 85 F HA -0.197 4.334 4.527 0.006 0.000 0.299 85 F C 2.525 178.453 175.800 0.213 0.000 1.097 85 F CA 2.153 60.234 58.000 0.135 0.000 1.264 85 F CB -0.335 38.766 39.000 0.169 0.000 1.001 85 F HN 0.310 nan 8.300 nan 0.000 0.479 86 Q N -0.342 119.594 119.800 0.228 0.000 2.181 86 Q HA -0.222 4.122 4.340 0.006 0.000 0.205 86 Q C 1.421 177.552 176.000 0.219 0.000 0.980 86 Q CA 1.580 57.474 55.803 0.151 0.000 0.862 86 Q CB -0.270 28.312 28.738 -0.261 0.000 0.905 86 Q HN 0.399 nan 8.270 nan 0.000 0.429 87 D N 0.173 120.620 120.400 0.078 0.000 2.348 87 D HA -0.058 4.585 4.640 0.006 0.000 0.216 87 D C 1.029 177.312 176.300 -0.028 0.000 0.970 87 D CA 0.793 54.819 54.000 0.043 0.000 0.889 87 D CB 0.113 40.924 40.800 0.018 0.000 0.912 87 D HN 0.198 nan 8.370 nan 0.000 0.524 88 K N -0.378 119.962 120.400 -0.101 0.000 2.432 88 K HA 0.035 4.359 4.320 0.006 0.000 0.196 88 K C 0.076 176.530 176.600 -0.243 0.000 1.038 88 K CA 0.167 56.329 56.287 -0.207 0.000 0.986 88 K CB 0.579 32.870 32.500 -0.349 0.000 0.782 88 K HN 0.004 nan 8.250 nan 0.000 0.485 89 L N 0.205 121.343 121.223 -0.142 0.000 2.330 89 L HA 0.273 4.617 4.340 0.006 0.000 0.271 89 L C -0.381 176.388 176.870 -0.169 0.000 1.013 89 L CA -0.931 53.773 54.840 -0.227 0.000 0.816 89 L CB 0.570 42.409 42.059 -0.367 0.000 1.287 89 L HN -0.057 nan 8.230 nan 0.000 0.435 90 Y N 3.176 123.416 120.300 -0.100 0.000 2.632 90 Y HA 0.024 4.578 4.550 0.007 0.000 0.329 90 Y C -1.269 174.625 175.900 -0.010 0.000 1.174 90 Y CA -0.918 57.191 58.100 0.014 0.000 1.469 90 Y CB -0.073 38.438 38.460 0.084 0.000 1.242 90 Y HN 0.563 nan 8.280 nan 0.000 0.540 91 P HA -0.284 nan 4.420 nan 0.000 0.216 91 P C 1.505 178.975 177.300 0.282 0.000 1.157 91 P CA 1.901 65.208 63.100 0.346 0.000 0.880 91 P CB -0.154 31.727 31.700 0.301 0.000 0.791 92 F N 0.050 120.084 119.950 0.140 0.000 2.307 92 F HA -0.155 4.376 4.527 0.007 0.000 0.301 92 F C 1.767 177.574 175.800 0.012 0.000 1.076 92 F CA 1.672 59.714 58.000 0.069 0.000 1.383 92 F CB -2.454 36.562 39.000 0.027 0.000 1.055 92 F HN -0.070 nan 8.300 nan 0.000 0.526 93 T N -3.687 110.361 114.554 -0.843 0.000 2.915 93 T HA -0.198 4.156 4.350 0.006 0.000 0.269 93 T C 1.538 175.977 174.700 -0.435 0.000 1.071 93 T CA 1.079 62.707 62.100 -0.787 0.000 1.132 93 T CB -1.213 67.155 68.868 -0.834 0.000 0.878 93 T HN 0.581 nan 8.240 nan 0.000 0.479 94 W N 1.883 123.108 121.300 -0.125 0.000 2.467 94 W HA 0.106 4.770 4.660 0.006 0.000 0.275 94 W C 1.681 178.191 176.519 -0.014 0.000 1.239 94 W CA 0.055 57.375 57.345 -0.041 0.000 1.266 94 W CB -0.039 29.421 29.460 0.000 0.000 1.112 94 W HN 0.213 nan 8.180 nan 0.000 0.576 95 D N -0.163 120.340 120.400 0.171 0.000 2.312 95 D HA -0.068 4.576 4.640 0.006 0.000 0.211 95 D C 2.007 178.301 176.300 -0.011 0.000 0.964 95 D CA 1.187 55.255 54.000 0.113 0.000 0.877 95 D CB -0.363 40.460 40.800 0.038 0.000 0.924 95 D HN 0.155 nan 8.370 nan 0.000 0.515 96 A N 0.239 122.999 122.820 -0.100 0.000 2.132 96 A HA 0.053 4.377 4.320 0.006 0.000 0.213 96 A C 1.658 179.246 177.584 0.007 0.000 1.154 96 A CA 0.362 52.247 52.037 -0.253 0.000 0.753 96 A CB 0.158 18.729 19.000 -0.715 0.000 0.826 96 A HN 0.177 nan 8.150 nan 0.000 0.469 97 V N -2.814 117.168 119.914 0.112 0.000 2.982 97 V HA 0.456 4.580 4.120 0.006 0.000 0.368 97 V C 0.151 176.411 176.094 0.276 0.000 1.350 97 V CA -0.520 61.921 62.300 0.234 0.000 1.251 97 V CB -0.822 31.130 31.823 0.215 0.000 1.284 97 V HN 0.339 nan 8.190 nan 0.000 0.533 98 R N 0.643 121.317 120.500 0.290 0.000 2.460 98 R HA 0.589 4.933 4.340 0.006 0.000 0.303 98 R C -1.888 174.634 176.300 0.370 0.000 0.968 98 R CA -0.816 55.455 56.100 0.285 0.000 0.889 98 R CB 1.820 32.275 30.300 0.258 0.000 1.123 98 R HN 0.452 nan 8.270 nan 0.000 0.455 99 Y N 4.510 124.908 120.300 0.163 0.000 2.333 99 Y HA 0.210 4.764 4.550 0.006 0.000 0.324 99 Y C -0.707 175.254 175.900 0.101 0.000 1.033 99 Y CA -0.989 57.203 58.100 0.154 0.000 1.224 99 Y CB 0.920 39.464 38.460 0.141 0.000 1.120 99 Y HN 0.798 nan 8.280 nan 0.000 0.457 100 N N 4.308 122.808 118.700 -0.333 0.000 2.756 100 N HA -0.180 4.563 4.740 0.006 0.000 0.248 100 N C 0.791 176.244 175.510 -0.094 0.000 1.062 100 N CA 1.482 54.379 53.050 -0.254 0.000 0.696 100 N CB -0.997 37.318 38.487 -0.287 0.000 0.946 100 N HN 1.364 nan 8.380 nan 0.000 0.548 101 G N -0.572 108.196 108.800 -0.054 0.000 2.225 101 G HA2 -0.329 3.635 3.960 0.006 0.000 0.267 101 G HA3 -0.329 3.635 3.960 0.006 0.000 0.267 101 G C -0.190 174.714 174.900 0.007 0.000 1.024 101 G CA 0.914 45.998 45.100 -0.026 0.000 0.784 101 G HN 0.395 nan 8.290 nan 0.000 0.507 102 K N 0.020 120.449 120.400 0.049 0.000 2.507 102 K HA 0.425 4.749 4.320 0.006 0.000 0.252 102 K C 0.471 177.131 176.600 0.099 0.000 0.943 102 K CA -0.832 55.491 56.287 0.059 0.000 0.808 102 K CB 1.762 34.304 32.500 0.070 0.000 1.142 102 K HN 0.191 nan 8.250 nan 0.000 0.426 103 L N 4.516 125.774 121.223 0.058 0.000 2.462 103 L HA 0.031 4.374 4.340 0.006 0.000 0.272 103 L C 1.213 178.125 176.870 0.069 0.000 1.166 103 L CA -0.037 54.847 54.840 0.075 0.000 0.880 103 L CB -0.025 42.028 42.059 -0.010 0.000 1.142 103 L HN 0.601 nan 8.230 nan 0.000 0.473 104 I N 0.301 120.944 120.570 0.122 0.000 4.154 104 I HA 0.644 4.818 4.170 0.006 0.000 0.334 104 I C 0.319 176.482 176.117 0.077 0.000 1.371 104 I CA -0.181 61.176 61.300 0.095 0.000 1.110 104 I CB 0.361 38.442 38.000 0.135 0.000 1.085 104 I HN 0.450 nan 8.210 nan 0.000 0.398 105 A N -0.439 122.440 122.820 0.098 0.000 2.544 105 A HA 0.693 5.017 4.320 0.006 0.000 0.291 105 A C -2.062 175.576 177.584 0.090 0.000 1.055 105 A CA -0.579 51.544 52.037 0.142 0.000 0.651 105 A CB 0.254 19.490 19.000 0.393 0.000 1.296 105 A HN 0.091 nan 8.150 nan 0.000 0.431 106 Y N 0.331 120.739 120.300 0.181 0.000 2.320 106 Y HA 0.488 5.042 4.550 0.006 0.000 0.334 106 Y C -2.253 173.638 175.900 -0.015 0.000 1.055 106 Y CA -1.881 56.304 58.100 0.141 0.000 1.143 106 Y CB 1.311 39.871 38.460 0.167 0.000 1.193 106 Y HN 0.358 nan 8.280 nan 0.000 0.477 107 P HA 0.068 nan 4.420 nan 0.000 0.271 107 P C -0.137 177.122 177.300 -0.068 0.000 1.220 107 P CA 0.297 63.281 63.100 -0.194 0.000 0.768 107 P CB 0.942 32.323 31.700 -0.532 0.000 0.848 108 I N 1.660 122.231 120.570 0.001 0.000 3.393 108 I HA 0.315 4.489 4.170 0.006 0.000 0.250 108 I C 0.961 177.114 176.117 0.060 0.000 1.122 108 I CA 0.447 61.795 61.300 0.080 0.000 1.484 108 I CB -1.109 37.007 38.000 0.193 0.000 1.468 108 I HN 0.240 nan 8.210 nan 0.000 0.461 109 A N 0.816 123.667 122.820 0.051 0.000 2.430 109 A HA 0.770 5.093 4.320 0.006 0.000 0.300 109 A C -1.083 176.514 177.584 0.021 0.000 1.124 109 A CA -0.369 51.699 52.037 0.052 0.000 0.766 109 A CB 2.017 21.058 19.000 0.069 0.000 1.328 109 A HN -0.069 nan 8.150 nan 0.000 0.424 110 V N 1.246 121.185 119.914 0.042 0.000 2.588 110 V HA 0.582 4.706 4.120 0.006 0.000 0.304 110 V C -0.545 175.599 176.094 0.082 0.000 1.042 110 V CA -0.463 61.873 62.300 0.061 0.000 0.877 110 V CB 1.481 33.359 31.823 0.092 0.000 0.996 110 V HN 1.073 nan 8.190 nan 0.000 0.425 111 E N 3.773 124.040 120.200 0.112 0.000 2.317 111 E HA 0.941 5.295 4.350 0.006 0.000 0.270 111 E C -0.897 175.809 176.600 0.178 0.000 0.885 111 E CA -1.024 55.450 56.400 0.123 0.000 0.760 111 E CB 2.781 32.578 29.700 0.162 0.000 1.227 111 E HN 0.945 nan 8.360 nan 0.000 0.434 112 A N 2.166 125.071 122.820 0.140 0.000 2.599 112 A HA 0.448 4.772 4.320 0.006 0.000 0.294 112 A C -1.218 176.408 177.584 0.069 0.000 1.055 112 A CA -0.943 51.185 52.037 0.152 0.000 0.683 112 A CB 0.790 19.855 19.000 0.109 0.000 1.278 112 A HN 0.576 nan 8.150 nan 0.000 0.412 113 L N 1.116 122.379 121.223 0.067 0.000 2.464 113 L HA 0.528 4.871 4.340 0.006 0.000 0.264 113 L C 0.667 177.541 176.870 0.007 0.000 1.199 113 L CA 0.060 54.906 54.840 0.010 0.000 0.818 113 L CB 1.101 43.166 42.059 0.011 0.000 1.102 113 L HN 0.731 nan 8.230 nan 0.000 0.473 114 S N 0.808 116.515 115.700 0.011 0.000 2.661 114 S HA 0.561 5.035 4.470 0.006 0.000 0.285 114 S C -1.207 173.396 174.600 0.004 0.000 1.138 114 S CA -0.623 57.597 58.200 0.032 0.000 0.855 114 S CB 2.019 65.285 63.200 0.110 0.000 1.136 114 S HN 0.352 nan 8.310 nan 0.000 0.484 115 L N 2.304 123.521 121.223 -0.010 0.000 2.276 115 L HA 0.602 4.946 4.340 0.006 0.000 0.286 115 L C -1.276 175.625 176.870 0.051 0.000 1.061 115 L CA 0.130 54.942 54.840 -0.047 0.000 0.807 115 L CB 0.004 41.999 42.059 -0.107 0.000 1.177 115 L HN 0.538 nan 8.230 nan 0.000 0.429 116 I N 6.235 126.792 120.570 -0.021 0.000 2.404 116 I HA 0.400 4.573 4.170 0.006 0.000 0.293 116 I C -1.070 175.069 176.117 0.036 0.000 0.992 116 I CA -0.820 60.465 61.300 -0.025 0.000 1.149 116 I CB 1.379 39.215 38.000 -0.274 0.000 1.315 116 I HN 0.629 nan 8.210 nan 0.000 0.446 117 Y N 3.710 124.075 120.300 0.108 0.000 2.553 117 Y HA 0.498 5.053 4.550 0.007 0.000 0.347 117 Y C -0.786 175.369 175.900 0.424 0.000 1.019 117 Y CA -1.624 56.634 58.100 0.263 0.000 1.032 117 Y CB 0.818 39.336 38.460 0.098 0.000 1.284 117 Y HN 0.435 nan 8.280 nan 0.000 0.466 118 N N 2.705 121.643 118.700 0.396 0.000 2.415 118 N HA 0.127 4.871 4.740 0.006 0.000 0.246 118 N C 0.231 175.801 175.510 0.100 0.000 1.078 118 N CA 0.003 53.106 53.050 0.089 0.000 0.942 118 N CB 0.864 39.314 38.487 -0.060 0.000 1.140 118 N HN 0.887 nan 8.380 nan 0.000 0.501 119 K N 1.784 122.169 120.400 -0.025 0.000 2.211 119 K HA -0.138 4.186 4.320 0.006 0.000 0.204 119 K C 0.443 177.077 176.600 0.058 0.000 1.047 119 K CA 1.202 57.520 56.287 0.052 0.000 0.935 119 K CB 0.316 32.784 32.500 -0.054 0.000 0.728 119 K HN 0.501 nan 8.250 nan 0.000 0.452 120 D N 0.724 121.131 120.400 0.012 0.000 2.149 120 D HA -0.076 4.568 4.640 0.006 0.000 0.201 120 D C 1.845 178.156 176.300 0.020 0.000 0.972 120 D CA 0.975 54.977 54.000 0.004 0.000 0.835 120 D CB 0.024 40.811 40.800 -0.022 0.000 0.966 120 D HN 0.154 nan 8.370 nan 0.000 0.476 121 L N -0.588 120.654 121.223 0.031 0.000 2.270 121 L HA 0.082 4.426 4.340 0.006 0.000 0.210 121 L C 0.445 177.355 176.870 0.065 0.000 1.104 121 L CA 0.223 55.086 54.840 0.039 0.000 0.804 121 L CB 0.395 42.475 42.059 0.036 0.000 0.937 121 L HN -0.034 nan 8.230 nan 0.000 0.450 122 L N 0.674 121.964 121.223 0.113 0.000 2.514 122 L HA 0.360 4.704 4.340 0.006 0.000 0.257 122 L C -1.828 175.133 176.870 0.152 0.000 1.101 122 L CA -1.584 53.327 54.840 0.117 0.000 0.911 122 L CB 1.133 43.277 42.059 0.141 0.000 1.162 122 L HN -0.293 nan 8.230 nan 0.000 0.477 123 P HA -0.128 nan 4.420 nan 0.000 0.214 123 P C -0.360 176.964 177.300 0.039 0.000 1.163 123 P CA 1.206 64.353 63.100 0.078 0.000 0.889 123 P CB 0.222 31.940 31.700 0.030 0.000 0.790 124 N N 0.607 119.278 118.700 -0.048 0.000 2.564 124 N HA 0.252 4.996 4.740 0.006 0.000 0.248 124 N C -2.384 172.988 175.510 -0.230 0.000 0.986 124 N CA -1.471 51.497 53.050 -0.137 0.000 0.921 124 N CB 1.191 39.622 38.487 -0.093 0.000 1.136 124 N HN 0.205 nan 8.380 nan 0.000 0.509 125 P HA 0.138 nan 4.420 nan 0.000 0.269 125 P C -2.534 174.589 177.300 -0.295 0.000 1.215 125 P CA -0.742 62.087 63.100 -0.450 0.000 0.780 125 P CB -0.077 31.129 31.700 -0.822 0.000 0.898 126 P HA 0.055 nan 4.420 nan 0.000 0.267 126 P C 0.432 177.603 177.300 -0.215 0.000 1.205 126 P CA 0.027 63.009 63.100 -0.196 0.000 0.765 126 P CB 0.771 32.358 31.700 -0.187 0.000 0.828 127 K N 0.870 121.174 120.400 -0.161 0.000 2.426 127 K HA 0.077 4.401 4.320 0.006 0.000 0.193 127 K C 1.027 177.550 176.600 -0.128 0.000 1.028 127 K CA 0.731 56.932 56.287 -0.143 0.000 1.047 127 K CB 0.025 32.462 32.500 -0.105 0.000 0.821 127 K HN 0.679 nan 8.250 nan 0.000 0.513 128 T N -4.759 109.719 114.554 -0.127 0.000 2.903 128 T HA 0.287 4.641 4.350 0.006 0.000 0.299 128 T C 0.407 175.055 174.700 -0.088 0.000 1.093 128 T CA -0.905 61.154 62.100 -0.070 0.000 1.002 128 T CB 0.839 69.698 68.868 -0.015 0.000 1.127 128 T HN 0.075 nan 8.240 nan 0.000 0.488 129 W N 0.771 122.035 121.300 -0.061 0.000 2.388 129 W HA 0.104 4.767 4.660 0.005 0.000 0.294 129 W C 2.155 178.688 176.519 0.023 0.000 1.212 129 W CA 1.024 58.330 57.345 -0.064 0.000 1.271 129 W CB -0.275 29.008 29.460 -0.294 0.000 1.126 129 W HN 0.831 nan 8.180 nan 0.000 0.535 130 E N 0.209 120.512 120.200 0.171 0.000 2.273 130 E HA -0.221 4.133 4.350 0.006 0.000 0.198 130 E C 1.521 178.250 176.600 0.216 0.000 1.002 130 E CA 1.505 58.045 56.400 0.233 0.000 0.828 130 E CB -0.300 29.467 29.700 0.113 0.000 0.747 130 E HN 0.406 nan 8.360 nan 0.000 0.491 131 E N -0.259 120.011 120.200 0.116 0.000 2.371 131 E HA -0.000 4.353 4.350 0.006 0.000 0.194 131 E C 1.749 178.369 176.600 0.034 0.000 1.012 131 E CA 0.111 56.541 56.400 0.050 0.000 0.860 131 E CB 0.076 29.770 29.700 -0.010 0.000 0.811 131 E HN 0.307 nan 8.360 nan 0.000 0.502 132 I N 1.450 122.064 120.570 0.073 0.000 2.208 132 I HA -0.205 3.969 4.170 0.006 0.000 0.245 132 I C -0.786 175.264 176.117 -0.112 0.000 1.097 132 I CA 1.111 62.419 61.300 0.013 0.000 1.363 132 I CB -1.278 36.779 38.000 0.095 0.000 1.051 132 I HN 0.066 nan 8.210 nan 0.000 0.413 133 P HA -0.202 nan 4.420 nan 0.000 0.214 133 P C 1.586 178.736 177.300 -0.250 0.000 1.163 133 P CA 2.022 64.788 63.100 -0.557 0.000 0.889 133 P CB -0.028 31.517 31.700 -0.260 0.000 0.790 134 A N -0.807 121.971 122.820 -0.070 0.000 1.940 134 A HA -0.192 4.132 4.320 0.006 0.000 0.219 134 A C 2.133 179.710 177.584 -0.012 0.000 1.176 134 A CA 1.541 53.572 52.037 -0.010 0.000 0.631 134 A CB -1.683 17.323 19.000 0.009 0.000 0.814 134 A HN 0.162 nan 8.150 nan 0.000 0.446 135 L N 0.177 121.382 121.223 -0.030 0.000 2.093 135 L HA -0.119 4.224 4.340 0.006 0.000 0.208 135 L C 1.819 178.689 176.870 0.000 0.000 1.085 135 L CA 2.702 57.532 54.840 -0.017 0.000 0.755 135 L CB -0.719 41.322 42.059 -0.029 0.000 0.904 135 L HN 0.459 nan 8.230 nan 0.000 0.435 136 D N -0.878 119.512 120.400 -0.017 0.000 2.144 136 D HA -0.172 4.471 4.640 0.006 0.000 0.200 136 D C 2.028 178.387 176.300 0.098 0.000 0.978 136 D CA 1.178 55.210 54.000 0.053 0.000 0.833 136 D CB 0.115 40.968 40.800 0.089 0.000 0.961 136 D HN 0.321 nan 8.370 nan 0.000 0.470 137 K N 0.244 120.702 120.400 0.096 0.000 2.057 137 K HA -0.143 4.181 4.320 0.006 0.000 0.206 137 K C 2.153 178.789 176.600 0.060 0.000 1.050 137 K CA 0.868 57.215 56.287 0.100 0.000 0.935 137 K CB -0.159 32.402 32.500 0.101 0.000 0.715 137 K HN 0.316 nan 8.250 nan 0.000 0.439 138 E N 1.172 121.397 120.200 0.042 0.000 2.051 138 E HA -0.146 4.207 4.350 0.006 0.000 0.192 138 E C 2.084 178.703 176.600 0.031 0.000 0.991 138 E CA 0.858 57.276 56.400 0.030 0.000 0.799 138 E CB 0.052 29.764 29.700 0.020 0.000 0.748 138 E HN 0.201 nan 8.360 nan 0.000 0.449 139 L N 0.491 121.736 121.223 0.037 0.000 2.156 139 L HA -0.120 4.223 4.340 0.006 0.000 0.208 139 L C 2.477 179.372 176.870 0.042 0.000 1.095 139 L CA 0.628 55.491 54.840 0.038 0.000 0.770 139 L CB -0.220 41.866 42.059 0.045 0.000 0.914 139 L HN -0.025 nan 8.230 nan 0.000 0.439 140 K N 0.410 120.841 120.400 0.052 0.000 2.209 140 K HA -0.080 4.244 4.320 0.006 0.000 0.204 140 K C 2.090 178.710 176.600 0.034 0.000 1.048 140 K CA 1.316 57.632 56.287 0.048 0.000 0.940 140 K CB -0.265 32.272 32.500 0.061 0.000 0.729 140 K HN 0.269 nan 8.250 nan 0.000 0.451 141 A N 1.127 123.966 122.820 0.032 0.000 2.067 141 A HA -0.124 4.200 4.320 0.006 0.000 0.219 141 A C 1.888 179.483 177.584 0.018 0.000 1.158 141 A CA 1.333 53.384 52.037 0.023 0.000 0.661 141 A CB -0.094 18.920 19.000 0.023 0.000 0.801 141 A HN 0.112 nan 8.150 nan 0.000 0.452 142 K N -0.596 119.816 120.400 0.020 0.000 2.437 142 K HA 0.306 4.629 4.320 0.006 0.000 0.205 142 K C 0.750 177.358 176.600 0.014 0.000 1.026 142 K CA 0.487 56.783 56.287 0.015 0.000 1.153 142 K CB -0.781 31.728 32.500 0.014 0.000 0.863 142 K HN 0.703 nan 8.250 nan 0.000 0.502 143 G N 1.151 109.961 108.800 0.016 0.000 2.160 143 G HA2 -0.239 3.724 3.960 0.006 0.000 0.251 143 G HA3 -0.239 3.724 3.960 0.006 0.000 0.251 143 G C -0.403 174.508 174.900 0.018 0.000 1.008 143 G CA 0.479 45.587 45.100 0.015 0.000 0.724 143 G HN 0.244 nan 8.290 nan 0.000 0.514 144 K N -0.325 120.091 120.400 0.026 0.000 2.400 144 K HA 0.752 5.076 4.320 0.006 0.000 0.246 144 K C -0.347 176.283 176.600 0.050 0.000 0.995 144 K CA -0.625 55.682 56.287 0.033 0.000 0.840 144 K CB 1.795 34.313 32.500 0.030 0.000 1.293 144 K HN 0.204 nan 8.250 nan 0.000 0.445 145 S N -0.067 115.670 115.700 0.061 0.000 2.475 145 S HA 0.519 4.992 4.470 0.006 0.000 0.298 145 S C 0.715 175.372 174.600 0.096 0.000 1.119 145 S CA -0.135 58.114 58.200 0.082 0.000 1.085 145 S CB 1.315 64.566 63.200 0.086 0.000 1.028 145 S HN 0.591 nan 8.310 nan 0.000 0.489 146 A N 3.953 126.832 122.820 0.099 0.000 1.840 146 A HA 0.316 4.639 4.320 0.006 0.000 0.214 146 A C 0.462 178.113 177.584 0.111 0.000 1.198 146 A CA 0.864 52.954 52.037 0.088 0.000 0.608 146 A CB -0.391 18.644 19.000 0.058 0.000 0.839 146 A HN 0.774 nan 8.150 nan 0.000 0.443 147 L N -1.730 119.576 121.223 0.138 0.000 2.422 147 L HA 0.783 5.127 4.340 0.006 0.000 0.264 147 L C -0.913 176.096 176.870 0.231 0.000 0.984 147 L CA -0.313 54.635 54.840 0.180 0.000 0.819 147 L CB 1.958 44.129 42.059 0.187 0.000 1.330 147 L HN 0.375 nan 8.230 nan 0.000 0.410 148 M N 5.890 125.644 119.600 0.257 0.000 2.221 148 M HA 0.571 5.055 4.480 0.006 0.000 0.259 148 M C -1.995 174.467 176.300 0.271 0.000 1.001 148 M CA -0.395 55.033 55.300 0.214 0.000 1.009 148 M CB 1.157 33.838 32.600 0.134 0.000 1.939 148 M HN 0.606 nan 8.290 nan 0.000 0.477 149 F N 1.709 121.672 119.950 0.022 0.000 2.662 149 F HA 0.613 5.143 4.527 0.005 0.000 0.312 149 F C -0.770 174.996 175.800 -0.058 0.000 1.113 149 F CA -1.408 56.577 58.000 -0.024 0.000 0.951 149 F CB 0.706 39.756 39.000 0.083 0.000 1.344 149 F HN 0.497 nan 8.300 nan 0.000 0.462 150 N N 1.819 120.419 118.700 -0.166 0.000 2.418 150 N HA 0.078 4.822 4.740 0.006 0.000 0.277 150 N C 0.134 175.522 175.510 -0.205 0.000 1.317 150 N CA 0.231 53.099 53.050 -0.303 0.000 0.922 150 N CB 0.162 38.260 38.487 -0.648 0.000 1.194 150 N HN 0.786 nan 8.380 nan 0.000 0.485 151 L N 2.097 123.170 121.223 -0.251 0.000 2.607 151 L HA 0.097 4.441 4.340 0.006 0.000 0.228 151 L C 1.453 178.320 176.870 -0.005 0.000 1.123 151 L CA 0.036 54.769 54.840 -0.179 0.000 0.890 151 L CB 0.013 41.916 42.059 -0.260 0.000 1.103 151 L HN 0.466 nan 8.230 nan 0.000 0.468 152 Q N -0.123 119.690 119.800 0.023 0.000 2.354 152 Q HA 0.111 4.455 4.340 0.006 0.000 0.203 152 Q C 0.273 176.361 176.000 0.146 0.000 0.933 152 Q CA 0.710 56.553 55.803 0.066 0.000 0.901 152 Q CB 0.446 29.209 28.738 0.040 0.000 1.007 152 Q HN 0.311 nan 8.270 nan 0.000 0.495 153 E N 1.337 121.685 120.200 0.247 0.000 2.158 153 E HA 0.169 4.523 4.350 0.006 0.000 0.271 153 E C -1.788 175.098 176.600 0.476 0.000 0.911 153 E CA -2.207 54.404 56.400 0.352 0.000 0.767 153 E CB 1.805 31.777 29.700 0.454 0.000 1.120 153 E HN -0.098 nan 8.360 nan 0.000 0.405 154 P HA -0.187 nan 4.420 nan 0.000 0.223 154 P C 1.294 179.019 177.300 0.707 0.000 1.144 154 P CA 0.923 64.336 63.100 0.521 0.000 0.783 154 P CB 0.159 32.122 31.700 0.439 0.000 0.771 155 Y N 0.171 120.795 120.300 0.540 0.000 2.224 155 Y HA -0.171 4.383 4.550 0.007 0.000 0.289 155 Y C 1.917 178.042 175.900 0.375 0.000 1.146 155 Y CA 1.646 60.032 58.100 0.477 0.000 1.182 155 Y CB -0.823 37.651 38.460 0.023 0.000 0.983 155 Y HN -0.238 nan 8.280 nan 0.000 0.524 156 F N -0.664 119.605 119.950 0.532 0.000 2.416 156 F HA -0.043 4.487 4.527 0.006 0.000 0.296 156 F C 2.432 178.525 175.800 0.488 0.000 1.099 156 F CA 1.411 59.705 58.000 0.490 0.000 1.427 156 F CB -0.498 38.869 39.000 0.612 0.000 1.079 156 F HN 0.101 nan 8.300 nan 0.000 0.536 157 T N -3.840 111.088 114.554 0.623 0.000 3.044 157 T HA -0.124 4.230 4.350 0.006 0.000 0.250 157 T C 1.841 176.708 174.700 0.279 0.000 1.081 157 T CA -0.136 62.248 62.100 0.473 0.000 1.040 157 T CB -0.649 68.437 68.868 0.364 0.000 0.962 157 T HN 0.483 nan 8.240 nan 0.000 0.506 158 W N 2.770 124.150 121.300 0.133 0.000 2.342 158 W HA -0.050 4.615 4.660 0.008 0.000 0.297 158 W C -1.699 174.741 176.519 -0.131 0.000 1.213 158 W CA 0.859 58.204 57.345 -0.000 0.000 1.251 158 W CB -0.995 28.460 29.460 -0.008 0.000 1.136 158 W HN 0.288 nan 8.180 nan 0.000 0.526 159 P HA -0.246 nan 4.420 nan 0.000 0.217 159 P C 2.028 179.172 177.300 -0.260 0.000 1.151 159 P CA 1.889 64.892 63.100 -0.162 0.000 0.849 159 P CB -0.490 31.202 31.700 -0.013 0.000 0.787 160 L N -1.365 119.658 121.223 -0.334 0.000 2.095 160 L HA -0.058 4.286 4.340 0.006 0.000 0.204 160 L C 2.187 178.698 176.870 -0.599 0.000 1.080 160 L CA 1.320 55.778 54.840 -0.636 0.000 0.759 160 L CB -0.456 41.004 42.059 -0.998 0.000 0.914 160 L HN -0.103 nan 8.230 nan 0.000 0.439 161 I N 0.104 120.344 120.570 -0.549 0.000 2.286 161 I HA -0.248 3.926 4.170 0.006 0.000 0.248 161 I C 2.604 178.304 176.117 -0.695 0.000 1.115 161 I CA 1.175 62.133 61.300 -0.570 0.000 1.392 161 I CB -0.405 37.277 38.000 -0.530 0.000 1.065 161 I HN 0.264 nan 8.210 nan 0.000 0.418 162 A N 0.531 122.779 122.820 -0.954 0.000 2.072 162 A HA 0.113 4.437 4.320 0.006 0.000 0.216 162 A C 2.545 179.926 177.584 -0.337 0.000 1.156 162 A CA 1.049 52.621 52.037 -0.775 0.000 0.701 162 A CB -0.520 17.894 19.000 -0.977 0.000 0.816 162 A HN 0.372 nan 8.150 nan 0.000 0.458 163 A N 0.468 123.129 122.820 -0.265 0.000 1.896 163 A HA -0.297 4.027 4.320 0.006 0.000 0.220 163 A C 1.720 179.289 177.584 -0.025 0.000 1.206 163 A CA 2.333 54.318 52.037 -0.087 0.000 0.647 163 A CB -0.646 18.357 19.000 0.005 0.000 0.828 163 A HN 0.481 nan 8.150 nan 0.000 0.455 164 D N -2.806 117.602 120.400 0.013 0.000 2.325 164 D HA 0.355 4.999 4.640 0.006 0.000 0.225 164 D C 0.914 177.203 176.300 -0.018 0.000 1.096 164 D CA 1.116 55.111 54.000 -0.008 0.000 0.844 164 D CB -0.037 40.771 40.800 0.013 0.000 0.925 164 D HN 0.522 nan 8.370 nan 0.000 0.513 165 G N -1.356 107.432 108.800 -0.021 0.000 2.738 165 G HA2 -0.064 3.900 3.960 0.006 0.000 0.195 165 G HA3 -0.064 3.900 3.960 0.006 0.000 0.195 165 G C 0.732 175.671 174.900 0.064 0.000 1.001 165 G CA -0.238 44.885 45.100 0.039 0.000 0.759 165 G HN 0.495 nan 8.290 nan 0.000 0.494 166 G N 0.274 109.020 108.800 -0.091 0.000 2.544 166 G HA2 0.657 4.621 3.960 0.006 0.000 0.242 166 G HA3 0.657 4.621 3.960 0.006 0.000 0.242 166 G C -0.318 174.604 174.900 0.036 0.000 1.247 166 G CA 0.589 45.582 45.100 -0.179 0.000 0.840 166 G HN 1.518 nan 8.290 nan 0.000 0.578 167 Y N -2.366 118.074 120.300 0.233 0.000 2.677 167 Y HA 0.687 5.241 4.550 0.006 0.000 0.334 167 Y C 0.601 176.701 175.900 0.333 0.000 1.196 167 Y CA -0.810 57.521 58.100 0.385 0.000 1.059 167 Y CB 0.654 39.228 38.460 0.191 0.000 1.315 167 Y HN 0.705 nan 8.280 nan 0.000 0.455 168 A N 1.238 124.205 122.820 0.244 0.000 1.832 168 A HA 0.387 4.711 4.320 0.006 0.000 0.214 168 A C -0.378 176.806 177.584 -0.667 0.000 1.242 168 A CA 1.164 52.837 52.037 -0.607 0.000 0.603 168 A CB -0.406 17.967 19.000 -1.046 0.000 0.902 168 A HN 0.555 nan 8.150 nan 0.000 0.455 169 F N -1.151 118.890 119.950 0.151 0.000 2.540 169 F HA 0.523 5.054 4.527 0.007 0.000 0.317 169 F C -0.054 175.985 175.800 0.399 0.000 1.104 169 F CA -1.197 56.956 58.000 0.255 0.000 0.913 169 F CB 1.683 40.708 39.000 0.042 0.000 1.170 169 F HN -0.006 nan 8.300 nan 0.000 0.450 170 K N 2.428 123.086 120.400 0.431 0.000 2.436 170 K HA 0.047 4.371 4.320 0.006 0.000 0.282 170 K C -1.570 175.166 176.600 0.227 0.000 1.044 170 K CA 0.253 56.610 56.287 0.116 0.000 1.028 170 K CB -0.194 32.305 32.500 -0.002 0.000 0.919 170 K HN 0.554 nan 8.250 nan 0.000 0.474 171 Y N 3.945 124.233 120.300 -0.019 0.000 2.335 171 Y HA 0.355 4.909 4.550 0.006 0.000 0.339 171 Y C -0.687 175.104 175.900 -0.182 0.000 0.987 171 Y CA -0.415 57.537 58.100 -0.246 0.000 1.140 171 Y CB 1.015 39.278 38.460 -0.329 0.000 1.173 171 Y HN 0.572 nan 8.280 nan 0.000 0.486 172 E N 5.964 125.777 120.200 -0.644 0.000 2.224 172 E HA 0.130 4.484 4.350 0.006 0.000 0.265 172 E C -0.896 175.339 176.600 -0.609 0.000 0.878 172 E CA -0.721 55.405 56.400 -0.457 0.000 0.759 172 E CB 1.069 30.620 29.700 -0.247 0.000 1.164 172 E HN 0.918 nan 8.360 nan 0.000 0.414 173 N N 1.885 120.328 118.700 -0.429 0.000 2.843 173 N HA -0.319 4.424 4.740 0.006 0.000 0.303 173 N C 0.733 176.023 175.510 -0.367 0.000 1.092 173 N CA 0.775 53.640 53.050 -0.309 0.000 0.802 173 N CB -0.804 37.589 38.487 -0.157 0.000 0.984 173 N HN 0.843 nan 8.380 nan 0.000 0.595 174 G N -0.501 108.010 108.800 -0.482 0.000 2.179 174 G HA2 -0.318 3.646 3.960 0.006 0.000 0.260 174 G HA3 -0.318 3.646 3.960 0.006 0.000 0.260 174 G C -0.064 174.637 174.900 -0.330 0.000 0.977 174 G CA 0.915 45.869 45.100 -0.242 0.000 0.641 174 G HN 0.688 nan 8.290 nan 0.000 0.533 175 K N -1.063 118.935 120.400 -0.670 0.000 2.512 175 K HA 0.600 4.924 4.320 0.006 0.000 0.263 175 K C -1.434 174.871 176.600 -0.493 0.000 0.966 175 K CA -0.773 55.265 56.287 -0.415 0.000 0.851 175 K CB 1.560 33.911 32.500 -0.247 0.000 1.395 175 K HN 0.045 nan 8.250 nan 0.000 0.440 176 Y N 0.403 120.683 120.300 -0.034 0.000 2.360 176 Y HA 0.153 4.707 4.550 0.006 0.000 0.337 176 Y C 0.365 176.270 175.900 0.008 0.000 1.039 176 Y CA -0.592 57.543 58.100 0.059 0.000 1.109 176 Y CB 1.247 39.772 38.460 0.109 0.000 1.201 176 Y HN 0.390 nan 8.280 nan 0.000 0.458 177 D N 4.334 124.865 120.400 0.217 0.000 2.441 177 D HA 0.075 4.719 4.640 0.006 0.000 0.221 177 D C 1.078 177.515 176.300 0.229 0.000 1.156 177 D CA -0.206 53.886 54.000 0.154 0.000 0.896 177 D CB 0.384 41.259 40.800 0.126 0.000 1.028 177 D HN 0.671 nan 8.370 nan 0.000 0.509 178 I N 0.280 120.927 120.570 0.128 0.000 2.850 178 I HA -0.110 4.064 4.170 0.006 0.000 0.266 178 I C 0.952 177.191 176.117 0.203 0.000 1.257 178 I CA 0.802 62.135 61.300 0.054 0.000 1.465 178 I CB 0.042 37.995 38.000 -0.078 0.000 1.091 178 I HN -0.011 nan 8.210 nan 0.000 0.467 179 K N 0.677 121.198 120.400 0.201 0.000 2.358 179 K HA 0.127 4.451 4.320 0.006 0.000 0.200 179 K C 0.040 176.771 176.600 0.218 0.000 1.030 179 K CA 0.080 56.483 56.287 0.193 0.000 1.097 179 K CB 0.163 32.736 32.500 0.122 0.000 0.862 179 K HN 0.211 nan 8.250 nan 0.000 0.534 180 D N 1.178 121.742 120.400 0.273 0.000 2.485 180 D HA 0.105 4.749 4.640 0.006 0.000 0.221 180 D C -1.004 175.504 176.300 0.346 0.000 1.112 180 D CA -0.328 53.837 54.000 0.275 0.000 0.911 180 D CB 0.459 41.411 40.800 0.253 0.000 1.019 180 D HN -0.259 nan 8.370 nan 0.000 0.516 181 V N 2.336 122.358 119.914 0.181 0.000 2.539 181 V HA 0.614 4.737 4.120 0.006 0.000 0.292 181 V C 1.361 177.326 176.094 -0.217 0.000 1.045 181 V CA -0.677 61.594 62.300 -0.048 0.000 0.945 181 V CB 1.897 33.654 31.823 -0.109 0.000 0.993 181 V HN 0.612 nan 8.190 nan 0.000 0.464 182 G N 1.793 110.195 108.800 -0.663 0.000 4.098 182 G HA2 0.315 4.279 3.960 0.006 0.000 0.300 182 G HA3 0.315 4.279 3.960 0.006 0.000 0.300 182 G C 0.672 175.298 174.900 -0.457 0.000 1.187 182 G CA 0.527 44.908 45.100 -1.199 0.000 0.964 182 G HN 0.809 nan 8.290 nan 0.000 0.559 183 V N -3.327 116.501 119.914 -0.144 0.000 3.590 183 V HA 0.212 4.336 4.120 0.006 0.000 0.265 183 V C 1.255 177.338 176.094 -0.018 0.000 1.239 183 V CA 1.287 63.613 62.300 0.043 0.000 1.117 183 V CB 0.741 32.656 31.823 0.152 0.000 0.818 183 V HN 0.121 nan 8.190 nan 0.000 0.451 184 D N 1.577 121.943 120.400 -0.056 0.000 2.349 184 D HA 0.097 4.741 4.640 0.006 0.000 0.214 184 D C 0.691 176.969 176.300 -0.038 0.000 1.063 184 D CA 0.159 54.140 54.000 -0.032 0.000 0.847 184 D CB -0.146 40.644 40.800 -0.017 0.000 0.933 184 D HN 0.831 nan 8.370 nan 0.000 0.513 185 N N -0.510 118.149 118.700 -0.068 0.000 2.381 185 N HA 0.227 4.971 4.740 0.006 0.000 0.254 185 N C 1.134 176.627 175.510 -0.028 0.000 1.264 185 N CA 0.151 53.176 53.050 -0.042 0.000 0.942 185 N CB 0.502 38.962 38.487 -0.045 0.000 1.190 185 N HN -0.159 nan 8.380 nan 0.000 0.495 186 A N 0.088 122.903 122.820 -0.008 0.000 1.986 186 A HA -0.082 4.242 4.320 0.006 0.000 0.220 186 A C 2.011 179.594 177.584 -0.002 0.000 1.171 186 A CA 1.960 53.996 52.037 -0.001 0.000 0.640 186 A CB -1.672 17.331 19.000 0.005 0.000 0.811 186 A HN 0.836 nan 8.150 nan 0.000 0.451 187 G N -0.856 107.937 108.800 -0.012 0.000 2.394 187 G HA2 0.080 4.044 3.960 0.006 0.000 0.215 187 G HA3 0.080 4.044 3.960 0.006 0.000 0.215 187 G C 1.738 176.611 174.900 -0.045 0.000 1.165 187 G CA 1.242 46.333 45.100 -0.015 0.000 0.784 187 G HN 0.776 nan 8.290 nan 0.000 0.535 188 A N 1.018 123.783 122.820 -0.091 0.000 1.877 188 A HA 0.015 4.339 4.320 0.006 0.000 0.216 188 A C 2.294 179.827 177.584 -0.085 0.000 1.186 188 A CA 1.909 53.861 52.037 -0.141 0.000 0.620 188 A CB -0.351 18.573 19.000 -0.126 0.000 0.822 188 A HN 0.359 nan 8.150 nan 0.000 0.443 189 K N -0.221 120.156 120.400 -0.038 0.000 2.097 189 K HA -0.075 4.249 4.320 0.006 0.000 0.206 189 K C 2.293 178.903 176.600 0.016 0.000 1.049 189 K CA 1.112 57.393 56.287 -0.011 0.000 0.933 189 K CB -0.334 32.168 32.500 0.002 0.000 0.717 189 K HN 0.447 nan 8.250 nan 0.000 0.442 190 A N 1.315 124.167 122.820 0.055 0.000 1.877 190 A HA -0.093 4.231 4.320 0.006 0.000 0.216 190 A C 2.440 180.116 177.584 0.153 0.000 1.186 190 A CA 1.936 54.071 52.037 0.163 0.000 0.620 190 A CB -1.207 17.920 19.000 0.211 0.000 0.822 190 A HN 0.423 nan 8.150 nan 0.000 0.443 191 G N -0.280 108.519 108.800 -0.001 0.000 2.421 191 G HA2 -0.139 3.824 3.960 0.006 0.000 0.216 191 G HA3 -0.139 3.824 3.960 0.006 0.000 0.216 191 G C 1.478 176.201 174.900 -0.296 0.000 1.171 191 G CA 1.192 46.062 45.100 -0.382 0.000 0.775 191 G HN 0.468 nan 8.290 nan 0.000 0.543 192 L N 1.805 122.931 121.223 -0.162 0.000 2.083 192 L HA -0.035 4.308 4.340 0.006 0.000 0.209 192 L C 3.132 179.963 176.870 -0.064 0.000 1.083 192 L CA 2.717 57.495 54.840 -0.103 0.000 0.752 192 L CB -1.009 41.016 42.059 -0.055 0.000 0.899 192 L HN 0.407 nan 8.230 nan 0.000 0.433 193 T N -3.625 110.915 114.554 -0.023 0.000 2.821 193 T HA -0.244 4.110 4.350 0.006 0.000 0.267 193 T C 1.886 176.591 174.700 0.007 0.000 1.046 193 T CA 1.402 63.507 62.100 0.008 0.000 1.139 193 T CB -1.107 67.792 68.868 0.051 0.000 0.871 193 T HN 0.294 nan 8.240 nan 0.000 0.454 194 F N 1.511 121.374 119.950 -0.145 0.000 2.171 194 F HA 0.124 4.654 4.527 0.004 0.000 0.300 194 F C 1.961 177.667 175.800 -0.157 0.000 1.090 194 F CA 0.677 58.578 58.000 -0.164 0.000 1.293 194 F CB -0.449 38.295 39.000 -0.426 0.000 1.013 194 F HN 0.129 nan 8.300 nan 0.000 0.486 195 L N -0.256 120.895 121.223 -0.120 0.000 2.056 195 L HA -0.132 4.212 4.340 0.006 0.000 0.207 195 L C 2.214 179.019 176.870 -0.108 0.000 1.078 195 L CA 1.563 56.336 54.840 -0.112 0.000 0.749 195 L CB -0.908 41.099 42.059 -0.086 0.000 0.901 195 L HN 0.034 nan 8.230 nan 0.000 0.433 196 V N -0.183 119.676 119.914 -0.091 0.000 2.343 196 V HA -0.276 3.847 4.120 0.006 0.000 0.247 196 V C 2.198 178.237 176.094 -0.091 0.000 1.051 196 V CA 1.900 64.158 62.300 -0.071 0.000 1.036 196 V CB -0.827 30.968 31.823 -0.046 0.000 0.654 196 V HN 0.445 nan 8.190 nan 0.000 0.451 197 D N 0.028 120.347 120.400 -0.135 0.000 2.218 197 D HA -0.107 4.537 4.640 0.006 0.000 0.204 197 D C 2.107 178.324 176.300 -0.139 0.000 0.976 197 D CA 1.022 54.936 54.000 -0.143 0.000 0.853 197 D CB -0.140 40.552 40.800 -0.179 0.000 0.939 197 D HN 0.359 nan 8.370 nan 0.000 0.481 198 L N 0.261 121.379 121.223 -0.176 0.000 2.093 198 L HA -0.095 4.248 4.340 0.006 0.000 0.208 198 L C 2.443 179.311 176.870 -0.004 0.000 1.085 198 L CA 0.658 55.486 54.840 -0.020 0.000 0.755 198 L CB -0.196 41.864 42.059 0.001 0.000 0.904 198 L HN 0.025 nan 8.230 nan 0.000 0.435 199 I N -0.158 120.386 120.570 -0.043 0.000 2.233 199 I HA -0.278 3.896 4.170 0.006 0.000 0.243 199 I C 2.670 178.746 176.117 -0.068 0.000 1.093 199 I CA 1.132 62.404 61.300 -0.048 0.000 1.380 199 I CB -0.321 37.651 38.000 -0.047 0.000 1.067 199 I HN 0.236 nan 8.210 nan 0.000 0.413 200 K N 1.671 122.029 120.400 -0.069 0.000 2.074 200 K HA -0.209 4.114 4.320 0.006 0.000 0.209 200 K C 1.311 177.853 176.600 -0.097 0.000 1.048 200 K CA 2.157 58.403 56.287 -0.069 0.000 0.926 200 K CB -0.167 32.299 32.500 -0.058 0.000 0.713 200 K HN 0.374 nan 8.250 nan 0.000 0.444 201 N N 0.150 118.768 118.700 -0.137 0.000 2.398 201 N HA 0.019 4.763 4.740 0.006 0.000 0.188 201 N C -0.673 174.603 175.510 -0.389 0.000 1.122 201 N CA 0.048 52.954 53.050 -0.240 0.000 0.866 201 N CB 0.575 38.912 38.487 -0.250 0.000 0.970 201 N HN 0.087 nan 8.380 nan 0.000 0.462 202 K N -1.173 119.072 120.400 -0.258 0.000 3.423 202 K HA -0.214 4.109 4.320 0.006 0.000 0.306 202 K C -0.231 176.252 176.600 -0.195 0.000 1.331 202 K CA 0.744 56.910 56.287 -0.202 0.000 0.905 202 K CB -2.484 29.916 32.500 -0.168 0.000 1.332 202 K HN 0.602 nan 8.250 nan 0.000 0.473 203 H N -0.887 118.181 119.070 -0.003 0.000 2.512 203 H HA 0.261 4.819 4.556 0.004 0.000 0.279 203 H C 0.963 176.312 175.328 0.034 0.000 0.999 203 H CA 0.931 56.992 56.048 0.022 0.000 1.283 203 H CB 0.299 30.077 29.762 0.026 0.000 1.421 203 H HN 0.136 nan 8.280 nan 0.000 0.554 204 M N -0.089 119.568 119.600 0.094 0.000 2.622 204 M HA 0.272 4.755 4.480 0.006 0.000 0.276 204 M C -1.233 175.062 176.300 -0.009 0.000 1.265 204 M CA -0.920 54.409 55.300 0.048 0.000 0.850 204 M CB 2.500 35.129 32.600 0.049 0.000 1.720 204 M HN -0.023 nan 8.290 nan 0.000 0.465 205 N N 0.388 119.071 118.700 -0.029 0.000 2.372 205 N HA 0.453 5.196 4.740 0.006 0.000 0.291 205 N C 0.249 175.724 175.510 -0.058 0.000 1.024 205 N CA -0.230 52.797 53.050 -0.039 0.000 0.873 205 N CB 1.995 40.465 38.487 -0.030 0.000 1.206 205 N HN 0.832 nan 8.380 nan 0.000 0.486 206 A N 1.133 123.923 122.820 -0.050 0.000 2.076 206 A HA -0.194 4.130 4.320 0.006 0.000 0.220 206 A C 1.251 178.806 177.584 -0.048 0.000 1.160 206 A CA 1.551 53.557 52.037 -0.052 0.000 0.653 206 A CB -0.266 18.712 19.000 -0.036 0.000 0.801 206 A HN 0.733 nan 8.150 nan 0.000 0.455 207 D N -1.354 119.022 120.400 -0.041 0.000 2.350 207 D HA 0.007 4.651 4.640 0.006 0.000 0.213 207 D C 0.161 176.437 176.300 -0.041 0.000 1.031 207 D CA 0.428 54.408 54.000 -0.033 0.000 0.861 207 D CB -1.137 39.650 40.800 -0.021 0.000 0.926 207 D HN 0.123 nan 8.370 nan 0.000 0.520 208 T N 2.484 117.000 114.554 -0.062 0.000 2.831 208 T HA 0.192 4.545 4.350 0.006 0.000 0.291 208 T C 0.021 174.670 174.700 -0.085 0.000 0.981 208 T CA 0.172 62.227 62.100 -0.074 0.000 1.174 208 T CB 0.624 69.429 68.868 -0.105 0.000 0.929 208 T HN 0.383 nan 8.240 nan 0.000 0.532 209 D N 1.756 122.123 120.400 -0.056 0.000 2.666 209 D HA 0.145 4.789 4.640 0.006 0.000 0.252 209 D C 1.056 177.328 176.300 -0.047 0.000 1.143 209 D CA -0.944 53.033 54.000 -0.038 0.000 1.096 209 D CB 0.056 40.861 40.800 0.008 0.000 1.260 209 D HN 0.335 nan 8.370 nan 0.000 0.633 210 Y N 0.374 120.596 120.300 -0.130 0.000 2.145 210 Y HA -0.168 4.386 4.550 0.006 0.000 0.286 210 Y C 2.497 178.372 175.900 -0.042 0.000 1.145 210 Y CA 2.429 60.449 58.100 -0.134 0.000 1.148 210 Y CB -0.301 38.088 38.460 -0.119 0.000 0.981 210 Y HN 0.294 nan 8.280 nan 0.000 0.507 211 S N 0.289 116.103 115.700 0.191 0.000 2.368 211 S HA -0.161 4.313 4.470 0.006 0.000 0.224 211 S C 2.040 176.657 174.600 0.028 0.000 1.029 211 S CA 1.569 59.847 58.200 0.129 0.000 0.988 211 S CB -0.450 62.824 63.200 0.122 0.000 0.838 211 S HN 0.457 nan 8.310 nan 0.000 0.462 212 I N 1.544 122.118 120.570 0.007 0.000 2.179 212 I HA -0.210 3.964 4.170 0.006 0.000 0.242 212 I C 2.709 178.816 176.117 -0.017 0.000 1.088 212 I CA 1.123 62.421 61.300 -0.003 0.000 1.357 212 I CB -0.541 37.454 38.000 -0.009 0.000 1.051 212 I HN 0.261 nan 8.210 nan 0.000 0.409 213 A N 0.277 123.061 122.820 -0.061 0.000 1.877 213 A HA -0.274 4.050 4.320 0.006 0.000 0.216 213 A C 2.318 179.880 177.584 -0.038 0.000 1.186 213 A CA 1.951 53.956 52.037 -0.053 0.000 0.620 213 A CB -0.710 18.223 19.000 -0.111 0.000 0.822 213 A HN 0.468 nan 8.150 nan 0.000 0.443 214 E N -0.328 119.793 120.200 -0.132 0.000 2.038 214 E HA -0.180 4.173 4.350 0.006 0.000 0.195 214 E C 2.237 178.862 176.600 0.041 0.000 1.000 214 E CA 1.161 57.516 56.400 -0.075 0.000 0.803 214 E CB -0.254 29.370 29.700 -0.126 0.000 0.750 214 E HN 0.545 nan 8.360 nan 0.000 0.448 215 A N 1.077 123.915 122.820 0.030 0.000 1.902 215 A HA -0.121 4.203 4.320 0.006 0.000 0.217 215 A C 2.361 179.969 177.584 0.040 0.000 1.181 215 A CA 1.874 53.933 52.037 0.037 0.000 0.623 215 A CB -0.713 18.305 19.000 0.030 0.000 0.818 215 A HN 0.407 nan 8.150 nan 0.000 0.443 216 A N -1.383 121.468 122.820 0.052 0.000 1.902 216 A HA -0.043 4.280 4.320 0.006 0.000 0.217 216 A C 2.057 179.691 177.584 0.084 0.000 1.181 216 A CA 1.654 53.726 52.037 0.059 0.000 0.623 216 A CB -0.649 18.392 19.000 0.069 0.000 0.818 216 A HN 0.650 nan 8.150 nan 0.000 0.443 217 F N 1.091 121.028 119.950 -0.023 0.000 2.163 217 F HA -0.067 4.464 4.527 0.006 0.000 0.297 217 F C 1.925 177.702 175.800 -0.038 0.000 1.094 217 F CA 1.781 59.766 58.000 -0.025 0.000 1.290 217 F CB -0.431 38.547 39.000 -0.037 0.000 1.017 217 F HN 0.289 nan 8.300 nan 0.000 0.483 218 N N -0.137 118.570 118.700 0.012 0.000 2.453 218 N HA -0.127 4.617 4.740 0.006 0.000 0.183 218 N C 1.044 176.483 175.510 -0.118 0.000 1.041 218 N CA 0.506 53.508 53.050 -0.079 0.000 0.900 218 N CB -0.091 38.406 38.487 0.017 0.000 0.961 218 N HN 0.300 nan 8.380 nan 0.000 0.443 219 K N 0.148 120.491 120.400 -0.095 0.000 2.410 219 K HA 0.098 4.422 4.320 0.006 0.000 0.200 219 K C 0.658 177.192 176.600 -0.109 0.000 1.023 219 K CA -0.069 56.171 56.287 -0.078 0.000 1.149 219 K CB 0.695 33.174 32.500 -0.035 0.000 0.859 219 K HN 0.145 nan 8.250 nan 0.000 0.514 220 G N 2.001 110.681 108.800 -0.199 0.000 2.203 220 G HA2 -0.309 3.655 3.960 0.006 0.000 0.263 220 G HA3 -0.309 3.655 3.960 0.006 0.000 0.263 220 G C 0.446 175.281 174.900 -0.109 0.000 1.012 220 G CA 0.693 45.670 45.100 -0.203 0.000 0.749 220 G HN 0.488 nan 8.290 nan 0.000 0.512 221 E N -1.148 119.012 120.200 -0.067 0.000 2.250 221 E HA 0.123 4.476 4.350 0.006 0.000 0.192 221 E C 1.176 177.791 176.600 0.025 0.000 0.986 221 E CA 0.993 57.386 56.400 -0.012 0.000 0.849 221 E CB 0.380 30.084 29.700 0.006 0.000 0.797 221 E HN 0.349 nan 8.360 nan 0.000 0.482 222 T N -1.405 113.182 114.554 0.054 0.000 2.876 222 T HA 0.478 4.831 4.350 0.006 0.000 0.289 222 T C 0.470 175.285 174.700 0.192 0.000 1.014 222 T CA -0.176 62.005 62.100 0.135 0.000 0.986 222 T CB 1.677 70.662 68.868 0.195 0.000 1.021 222 T HN -0.002 nan 8.240 nan 0.000 0.458 223 A N 4.442 127.374 122.820 0.186 0.000 1.968 223 A HA 0.337 4.660 4.320 0.006 0.000 0.217 223 A C 0.816 178.635 177.584 0.393 0.000 1.169 223 A CA 0.983 53.154 52.037 0.222 0.000 0.638 223 A CB -0.307 18.778 19.000 0.143 0.000 0.812 223 A HN 0.775 nan 8.150 nan 0.000 0.446 224 M N -2.930 116.862 119.600 0.319 0.000 2.664 224 M HA 0.554 5.038 4.480 0.006 0.000 0.279 224 M C -0.526 175.785 176.300 0.018 0.000 1.275 224 M CA -0.355 55.052 55.300 0.179 0.000 0.829 224 M CB 2.342 34.978 32.600 0.059 0.000 1.727 224 M HN 0.023 nan 8.290 nan 0.000 0.459 225 T N 0.328 114.741 114.554 -0.234 0.000 2.739 225 T HA 0.781 5.134 4.350 0.006 0.000 0.303 225 T C -2.125 172.465 174.700 -0.183 0.000 1.389 225 T CA -0.581 61.407 62.100 -0.187 0.000 1.001 225 T CB 1.479 70.121 68.868 -0.376 0.000 1.436 225 T HN 0.605 nan 8.240 nan 0.000 0.500 226 I N 2.859 123.396 120.570 -0.056 0.000 2.466 226 I HA 0.565 4.739 4.170 0.006 0.000 0.289 226 I C -0.175 176.062 176.117 0.199 0.000 1.026 226 I CA -0.607 60.683 61.300 -0.017 0.000 1.078 226 I CB 1.905 39.810 38.000 -0.159 0.000 1.249 226 I HN 0.687 nan 8.210 nan 0.000 0.429 227 N N 2.264 121.034 118.700 0.116 0.000 3.185 227 N HA 0.567 5.310 4.740 0.006 0.000 0.238 227 N C -0.818 174.537 175.510 -0.258 0.000 1.451 227 N CA -0.657 52.479 53.050 0.143 0.000 0.888 227 N CB 1.948 40.462 38.487 0.046 0.000 1.413 227 N HN 0.649 nan 8.380 nan 0.000 0.511 228 G N -0.001 108.211 108.800 -0.981 0.000 2.531 228 G HA2 0.364 4.328 3.960 0.006 0.000 0.313 228 G HA3 0.364 4.328 3.960 0.006 0.000 0.313 228 G C -1.973 171.865 174.900 -1.771 0.000 1.238 228 G CA -1.162 42.936 45.100 -1.670 0.000 0.994 228 G HN 0.380 nan 8.290 nan 0.000 0.493 229 P HA -0.106 nan 4.420 nan 0.000 0.220 229 P C 1.177 177.805 177.300 -1.120 0.000 1.144 229 P CA 1.330 63.136 63.100 -2.157 0.000 0.800 229 P CB 0.020 30.820 31.700 -1.500 0.000 0.772 230 W N -0.853 120.199 121.300 -0.414 0.000 2.595 230 W HA 0.214 4.877 4.660 0.006 0.000 0.257 230 W C 1.669 178.164 176.519 -0.040 0.000 1.267 230 W CA 0.770 58.013 57.345 -0.170 0.000 1.300 230 W CB -1.613 27.783 29.460 -0.107 0.000 1.120 230 W HN -0.141 nan 8.180 nan 0.000 0.618 231 A N -0.471 122.167 122.820 -0.302 0.000 2.195 231 A HA 0.138 4.462 4.320 0.006 0.000 0.210 231 A C 1.469 179.124 177.584 0.118 0.000 1.165 231 A CA 0.320 52.373 52.037 0.027 0.000 0.806 231 A CB -1.025 17.966 19.000 -0.014 0.000 0.847 231 A HN 0.318 nan 8.150 nan 0.000 0.482 232 W N 1.649 122.895 121.300 -0.089 0.000 2.335 232 W HA -0.228 4.436 4.660 0.006 0.000 0.311 232 W C 2.794 179.312 176.519 -0.002 0.000 1.213 232 W CA 1.449 58.764 57.345 -0.051 0.000 1.274 232 W CB -1.509 27.974 29.460 0.039 0.000 1.148 232 W HN 0.537 nan 8.180 nan 0.000 0.498 233 S N 0.579 116.441 115.700 0.271 0.000 2.365 233 S HA -0.254 4.220 4.470 0.006 0.000 0.225 233 S C 1.674 176.348 174.600 0.124 0.000 1.039 233 S CA 1.622 59.931 58.200 0.181 0.000 1.033 233 S CB -0.990 62.298 63.200 0.147 0.000 0.887 233 S HN 0.234 nan 8.310 nan 0.000 0.447 234 N N 1.994 120.763 118.700 0.114 0.000 2.223 234 N HA 0.072 4.816 4.740 0.006 0.000 0.185 234 N C 1.756 177.290 175.510 0.040 0.000 1.016 234 N CA 1.438 54.538 53.050 0.083 0.000 0.863 234 N CB -0.519 38.031 38.487 0.104 0.000 0.983 234 N HN 0.556 nan 8.380 nan 0.000 0.429 235 I N 0.986 121.548 120.570 -0.013 0.000 2.315 235 I HA -0.184 3.990 4.170 0.006 0.000 0.248 235 I C 1.428 177.514 176.117 -0.052 0.000 1.117 235 I CA 0.920 62.134 61.300 -0.144 0.000 1.404 235 I CB -0.215 37.446 38.000 -0.566 0.000 1.071 235 I HN -0.061 nan 8.210 nan 0.000 0.419 236 D N 0.713 121.151 120.400 0.064 0.000 2.144 236 D HA -0.130 4.514 4.640 0.006 0.000 0.199 236 D C 2.181 178.529 176.300 0.080 0.000 0.984 236 D CA 1.511 55.599 54.000 0.147 0.000 0.834 236 D CB -0.261 40.633 40.800 0.157 0.000 0.955 236 D HN 0.285 nan 8.370 nan 0.000 0.465 237 T N 0.235 114.824 114.554 0.059 0.000 2.915 237 T HA -0.103 4.251 4.350 0.006 0.000 0.269 237 T C 2.060 176.775 174.700 0.025 0.000 1.071 237 T CA 1.337 63.462 62.100 0.042 0.000 1.132 237 T CB -0.088 68.807 68.868 0.044 0.000 0.878 237 T HN 0.203 nan 8.240 nan 0.000 0.479 238 S N 0.898 116.606 115.700 0.014 0.000 2.496 238 S HA 0.067 4.541 4.470 0.006 0.000 0.224 238 S C 0.978 175.570 174.600 -0.013 0.000 0.996 238 S CA 0.261 58.455 58.200 -0.010 0.000 0.927 238 S CB -0.338 62.840 63.200 -0.036 0.000 0.774 238 S HN 0.522 nan 8.310 nan 0.000 0.524 239 K N -0.250 120.159 120.400 0.014 0.000 3.274 239 K HA -0.116 4.207 4.320 0.006 0.000 0.300 239 K C -0.528 176.075 176.600 0.004 0.000 1.230 239 K CA 0.565 56.863 56.287 0.018 0.000 0.884 239 K CB -2.355 30.146 32.500 0.002 0.000 1.242 239 K HN 0.370 nan 8.250 nan 0.000 0.467 240 V N 1.854 121.761 119.914 -0.013 0.000 2.655 240 V HA -0.015 4.108 4.120 0.006 0.000 0.300 240 V C 0.857 176.983 176.094 0.052 0.000 1.044 240 V CA -0.244 62.019 62.300 -0.062 0.000 1.095 240 V CB 1.109 32.794 31.823 -0.230 0.000 0.952 240 V HN 0.223 nan 8.190 nan 0.000 0.485 241 N N 4.879 123.572 118.700 -0.013 0.000 2.466 241 N HA 0.131 4.875 4.740 0.006 0.000 0.263 241 N C -0.820 174.673 175.510 -0.029 0.000 1.178 241 N CA -0.165 52.867 53.050 -0.031 0.000 0.983 241 N CB -0.246 38.204 38.487 -0.063 0.000 1.331 241 N HN 0.578 nan 8.380 nan 0.000 0.500 242 Y N 0.474 120.666 120.300 -0.180 0.000 2.528 242 Y HA 0.887 5.440 4.550 0.006 0.000 0.335 242 Y C 0.293 175.954 175.900 -0.398 0.000 1.093 242 Y CA -1.497 56.458 58.100 -0.242 0.000 1.134 242 Y CB 0.885 39.325 38.460 -0.033 0.000 1.253 242 Y HN 0.232 nan 8.280 nan 0.000 0.478 243 G N 0.623 109.039 108.800 -0.640 0.000 2.533 243 G HA2 0.612 4.576 3.960 0.006 0.000 0.304 243 G HA3 0.612 4.576 3.960 0.006 0.000 0.304 243 G C -2.122 172.611 174.900 -0.279 0.000 1.263 243 G CA -1.181 43.520 45.100 -0.664 0.000 0.964 243 G HN 0.697 nan 8.290 nan 0.000 0.479 244 V N 0.284 120.138 119.914 -0.100 0.000 2.483 244 V HA 0.770 4.894 4.120 0.006 0.000 0.297 244 V C 0.131 176.283 176.094 0.097 0.000 1.027 244 V CA -0.455 61.867 62.300 0.035 0.000 0.855 244 V CB 1.296 33.068 31.823 -0.084 0.000 0.995 244 V HN 0.968 nan 8.190 nan 0.000 0.424 245 T N 2.516 117.152 114.554 0.136 0.000 2.696 245 T HA 0.522 4.876 4.350 0.006 0.000 0.291 245 T C -0.837 173.866 174.700 0.005 0.000 1.095 245 T CA -0.306 61.831 62.100 0.063 0.000 1.026 245 T CB 1.982 70.882 68.868 0.052 0.000 1.390 245 T HN 0.534 nan 8.240 nan 0.000 0.513 246 V N 2.833 122.727 119.914 -0.033 0.000 2.763 246 V HA 0.330 4.454 4.120 0.006 0.000 0.306 246 V C 0.224 176.269 176.094 -0.082 0.000 1.059 246 V CA 0.074 62.344 62.300 -0.051 0.000 1.138 246 V CB -0.056 31.731 31.823 -0.060 0.000 0.940 246 V HN 0.699 nan 8.190 nan 0.000 0.489 247 L N 8.804 129.985 121.223 -0.070 0.000 2.467 247 L HA 0.325 4.669 4.340 0.006 0.000 0.270 247 L C -1.756 175.036 176.870 -0.130 0.000 1.205 247 L CA -1.395 53.384 54.840 -0.102 0.000 0.828 247 L CB 0.497 42.541 42.059 -0.023 0.000 1.101 247 L HN 0.580 nan 8.230 nan 0.000 0.479 248 P HA 0.068 nan 4.420 nan 0.000 0.272 248 P C -0.650 176.644 177.300 -0.010 0.000 1.230 248 P CA -0.407 62.522 63.100 -0.286 0.000 0.788 248 P CB 0.498 31.786 31.700 -0.686 0.000 0.949 249 T N -1.519 113.061 114.554 0.042 0.000 2.902 249 T HA 0.543 4.897 4.350 0.006 0.000 0.280 249 T C -0.757 174.135 174.700 0.319 0.000 0.992 249 T CA -0.470 61.714 62.100 0.141 0.000 1.015 249 T CB 0.516 69.400 68.868 0.027 0.000 1.044 249 T HN 0.281 nan 8.240 nan 0.000 0.520 250 F N 1.590 121.566 119.950 0.045 0.000 2.539 250 F HA 0.490 5.019 4.527 0.005 0.000 0.328 250 F C 0.208 175.936 175.800 -0.120 0.000 1.148 250 F CA -1.400 56.547 58.000 -0.088 0.000 0.940 250 F CB 1.021 39.864 39.000 -0.262 0.000 1.194 250 F HN 0.909 nan 8.300 nan 0.000 0.438 251 K N 4.630 124.623 120.400 -0.678 0.000 3.150 251 K HA -0.177 4.146 4.320 0.006 0.000 0.267 251 K C 0.954 177.387 176.600 -0.278 0.000 1.028 251 K CA 0.749 56.695 56.287 -0.569 0.000 0.753 251 K CB -1.663 30.369 32.500 -0.781 0.000 1.288 251 K HN 1.435 nan 8.250 nan 0.000 0.473 252 G N -0.604 108.092 108.800 -0.172 0.000 2.228 252 G HA2 -0.352 3.612 3.960 0.006 0.000 0.270 252 G HA3 -0.352 3.612 3.960 0.006 0.000 0.270 252 G C 0.002 174.857 174.900 -0.075 0.000 0.976 252 G CA 0.898 45.936 45.100 -0.102 0.000 0.636 252 G HN 0.350 nan 8.290 nan 0.000 0.542 253 Q N 0.827 120.581 119.800 -0.077 0.000 2.230 253 Q HA 0.464 4.808 4.340 0.006 0.000 0.253 253 Q C -2.244 173.757 176.000 0.001 0.000 0.919 253 Q CA -2.146 53.632 55.803 -0.043 0.000 0.908 253 Q CB 1.890 30.596 28.738 -0.052 0.000 1.245 253 Q HN 0.324 nan 8.270 nan 0.000 0.437 254 P HA 0.054 nan 4.420 nan 0.000 0.271 254 P C -0.514 176.800 177.300 0.022 0.000 1.218 254 P CA -0.113 62.991 63.100 0.007 0.000 0.780 254 P CB 0.717 32.403 31.700 -0.023 0.000 0.901 255 S N 2.021 117.757 115.700 0.060 0.000 2.549 255 S HA 0.104 4.578 4.470 0.006 0.000 0.279 255 S C 0.400 174.986 174.600 -0.023 0.000 1.321 255 S CA -0.244 57.987 58.200 0.052 0.000 1.054 255 S CB -0.054 63.243 63.200 0.161 0.000 0.899 255 S HN 0.286 nan 8.310 nan 0.000 0.497 256 K N 3.900 124.247 120.400 -0.088 0.000 2.423 256 K HA 0.278 4.601 4.320 0.006 0.000 0.234 256 K C -2.537 174.001 176.600 -0.104 0.000 1.051 256 K CA -1.724 54.510 56.287 -0.089 0.000 1.021 256 K CB 0.849 33.293 32.500 -0.092 0.000 1.474 256 K HN 0.415 nan 8.250 nan 0.000 0.474 257 P HA 0.075 nan 4.420 nan 0.000 0.274 257 P C -0.493 176.810 177.300 0.004 0.000 1.237 257 P CA -0.396 62.672 63.100 -0.054 0.000 0.793 257 P CB 0.591 32.273 31.700 -0.031 0.000 0.977 258 F N 0.211 120.215 119.950 0.089 0.000 2.471 258 F HA 0.101 4.632 4.527 0.007 0.000 0.353 258 F C 0.790 176.696 175.800 0.176 0.000 1.113 258 F CA 0.222 58.317 58.000 0.157 0.000 1.262 258 F CB 0.337 39.451 39.000 0.190 0.000 1.146 258 F HN -0.032 nan 8.300 nan 0.000 0.578 259 V N 2.700 122.876 119.914 0.436 0.000 2.435 259 V HA 0.657 4.781 4.120 0.006 0.000 0.290 259 V C 0.357 176.675 176.094 0.374 0.000 1.030 259 V CA -0.783 61.718 62.300 0.335 0.000 0.881 259 V CB 1.290 33.283 31.823 0.284 0.000 0.983 259 V HN 0.877 nan 8.190 nan 0.000 0.445 260 G N 3.138 112.123 108.800 0.309 0.000 2.416 260 G HA2 0.592 4.555 3.960 0.006 0.000 0.324 260 G HA3 0.592 4.555 3.960 0.006 0.000 0.324 260 G C -1.118 173.902 174.900 0.200 0.000 1.194 260 G CA -0.422 44.850 45.100 0.286 0.000 0.922 260 G HN 0.545 nan 8.290 nan 0.000 0.467 261 V N 4.101 124.188 119.914 0.288 0.000 2.326 261 V HA 0.212 4.336 4.120 0.006 0.000 0.281 261 V C 0.099 176.215 176.094 0.036 0.000 1.015 261 V CA -0.836 61.500 62.300 0.060 0.000 0.823 261 V CB 1.104 32.827 31.823 -0.167 0.000 1.009 261 V HN 0.752 nan 8.190 nan 0.000 0.436 262 L N 5.680 126.899 121.223 -0.006 0.000 2.559 262 L HA 0.341 4.685 4.340 0.006 0.000 0.274 262 L C 0.305 177.184 176.870 0.015 0.000 1.205 262 L CA 1.368 56.194 54.840 -0.022 0.000 0.907 262 L CB 0.406 42.483 42.059 0.031 0.000 1.153 262 L HN 0.714 nan 8.230 nan 0.000 0.490 263 S N 3.318 119.006 115.700 -0.020 0.000 2.599 263 S HA 0.890 5.363 4.470 0.006 0.000 0.287 263 S C -0.815 173.843 174.600 0.097 0.000 1.105 263 S CA -0.343 57.887 58.200 0.051 0.000 0.899 263 S CB 1.840 65.083 63.200 0.072 0.000 1.100 263 S HN 0.926 nan 8.310 nan 0.000 0.482 264 A N 1.278 124.099 122.820 0.001 0.000 2.285 264 A HA 0.762 5.086 4.320 0.006 0.000 0.310 264 A C 0.250 177.852 177.584 0.029 0.000 1.266 264 A CA -0.556 51.273 52.037 -0.347 0.000 0.832 264 A CB 0.200 18.658 19.000 -0.904 0.000 1.163 264 A HN 0.896 nan 8.150 nan 0.000 0.499 265 G N 1.448 110.225 108.800 -0.038 0.000 2.434 265 G HA2 0.575 4.538 3.960 0.006 0.000 0.330 265 G HA3 0.575 4.538 3.960 0.006 0.000 0.330 265 G C -0.422 174.374 174.900 -0.173 0.000 1.155 265 G CA -0.533 44.450 45.100 -0.196 0.000 0.917 265 G HN 0.520 nan 8.290 nan 0.000 0.493 266 I N 1.443 121.959 120.570 -0.090 0.000 2.392 266 I HA 0.200 4.374 4.170 0.006 0.000 0.295 266 I C 0.051 176.138 176.117 -0.050 0.000 0.985 266 I CA -1.357 59.912 61.300 -0.051 0.000 1.221 266 I CB 1.443 39.451 38.000 0.014 0.000 1.366 266 I HN 0.388 nan 8.210 nan 0.000 0.467 267 N N 4.192 122.875 118.700 -0.027 0.000 2.452 267 N HA 0.070 4.814 4.740 0.006 0.000 0.266 267 N C 0.880 176.374 175.510 -0.027 0.000 1.209 267 N CA 0.188 53.248 53.050 0.016 0.000 0.929 267 N CB 1.483 39.968 38.487 -0.003 0.000 1.063 267 N HN 0.741 nan 8.380 nan 0.000 0.472 268 A N 3.767 126.566 122.820 -0.035 0.000 2.070 268 A HA -0.059 4.265 4.320 0.006 0.000 0.220 268 A C 1.647 179.199 177.584 -0.054 0.000 1.159 268 A CA 1.731 53.744 52.037 -0.040 0.000 0.656 268 A CB -0.242 18.733 19.000 -0.041 0.000 0.800 268 A HN 0.728 nan 8.150 nan 0.000 0.453 269 A N -0.771 122.002 122.820 -0.078 0.000 2.345 269 A HA 0.422 4.746 4.320 0.006 0.000 0.225 269 A C 1.115 178.655 177.584 -0.073 0.000 1.243 269 A CA 0.563 52.550 52.037 -0.083 0.000 0.875 269 A CB -0.394 18.536 19.000 -0.117 0.000 0.929 269 A HN 0.395 nan 8.150 nan 0.000 0.502 270 S N 1.478 117.141 115.700 -0.062 0.000 2.510 270 S HA 0.272 4.745 4.470 0.006 0.000 0.279 270 S C -0.803 173.774 174.600 -0.038 0.000 1.284 270 S CA -1.010 57.158 58.200 -0.055 0.000 1.059 270 S CB 0.807 63.978 63.200 -0.049 0.000 0.901 270 S HN 0.338 nan 8.310 nan 0.000 0.491 271 P HA -0.037 nan 4.420 nan 0.000 0.225 271 P C -0.174 177.118 177.300 -0.014 0.000 1.156 271 P CA 0.711 63.796 63.100 -0.025 0.000 0.787 271 P CB -0.118 31.567 31.700 -0.026 0.000 0.802 272 N N 0.261 118.954 118.700 -0.012 0.000 3.040 272 N HA 0.125 4.869 4.740 0.006 0.000 0.305 272 N C 0.546 176.060 175.510 0.006 0.000 1.611 272 N CA -0.432 52.620 53.050 0.003 0.000 1.049 272 N CB 0.581 39.074 38.487 0.010 0.000 1.342 272 N HN 0.067 nan 8.380 nan 0.000 0.497 273 K N 0.763 121.166 120.400 0.006 0.000 2.103 273 K HA -0.054 4.269 4.320 0.006 0.000 0.204 273 K C 1.240 177.856 176.600 0.027 0.000 1.052 273 K CA 0.955 57.249 56.287 0.013 0.000 0.945 273 K CB 0.314 32.821 32.500 0.012 0.000 0.722 273 K HN 0.396 nan 8.250 nan 0.000 0.443 274 E N 1.015 121.235 120.200 0.032 0.000 2.077 274 E HA -0.165 4.188 4.350 0.006 0.000 0.193 274 E C 2.054 178.694 176.600 0.065 0.000 0.989 274 E CA 0.878 57.304 56.400 0.043 0.000 0.800 274 E CB -0.039 29.686 29.700 0.042 0.000 0.746 274 E HN 0.225 nan 8.360 nan 0.000 0.452 275 L N 0.386 121.658 121.223 0.081 0.000 1.994 275 L HA -0.206 4.138 4.340 0.006 0.000 0.208 275 L C 2.659 179.562 176.870 0.054 0.000 1.071 275 L CA 1.119 56.050 54.840 0.151 0.000 0.745 275 L CB -0.602 41.554 42.059 0.162 0.000 0.892 275 L HN 0.149 nan 8.230 nan 0.000 0.431 276 A N 0.281 123.100 122.820 -0.002 0.000 1.892 276 A HA -0.313 4.010 4.320 0.006 0.000 0.218 276 A C 2.401 179.967 177.584 -0.031 0.000 1.188 276 A CA 2.390 54.401 52.037 -0.044 0.000 0.631 276 A CB -0.634 18.349 19.000 -0.028 0.000 0.822 276 A HN 0.394 nan 8.150 nan 0.000 0.447 277 K N -0.472 119.923 120.400 -0.009 0.000 2.063 277 K HA -0.253 4.070 4.320 0.006 0.000 0.208 277 K C 2.030 178.565 176.600 -0.108 0.000 1.048 277 K CA 1.933 58.193 56.287 -0.045 0.000 0.928 277 K CB -0.164 32.351 32.500 0.024 0.000 0.713 277 K HN 0.436 nan 8.250 nan 0.000 0.442 278 E N 0.300 120.487 120.200 -0.021 0.000 2.051 278 E HA -0.206 4.147 4.350 0.006 0.000 0.192 278 E C 1.738 178.302 176.600 -0.061 0.000 0.991 278 E CA 1.496 57.917 56.400 0.034 0.000 0.799 278 E CB -0.450 29.370 29.700 0.200 0.000 0.748 278 E HN 0.397 nan 8.360 nan 0.000 0.449 279 F N 0.586 120.250 119.950 -0.478 0.000 2.075 279 F HA -0.141 4.389 4.527 0.006 0.000 0.297 279 F C 1.873 177.501 175.800 -0.287 0.000 1.113 279 F CA 1.707 59.259 58.000 -0.747 0.000 1.218 279 F CB -0.338 38.056 39.000 -1.010 0.000 0.984 279 F HN 0.048 nan 8.300 nan 0.000 0.472 280 L N 0.098 121.246 121.223 -0.125 0.000 1.994 280 L HA -0.220 4.123 4.340 0.006 0.000 0.208 280 L C 2.424 179.113 176.870 -0.301 0.000 1.071 280 L CA 1.970 56.670 54.840 -0.233 0.000 0.745 280 L CB -0.859 40.947 42.059 -0.421 0.000 0.892 280 L HN 0.201 nan 8.230 nan 0.000 0.431 281 E N -0.261 119.677 120.200 -0.437 0.000 2.208 281 E HA -0.104 4.250 4.350 0.006 0.000 0.193 281 E C 1.200 177.795 176.600 -0.009 0.000 0.988 281 E CA 0.735 56.864 56.400 -0.452 0.000 0.828 281 E CB 0.087 29.196 29.700 -0.985 0.000 0.763 281 E HN 0.507 nan 8.360 nan 0.000 0.478 282 N N -1.120 117.582 118.700 0.004 0.000 2.171 282 N HA 0.051 4.795 4.740 0.006 0.000 0.212 282 N C 0.281 175.806 175.510 0.025 0.000 1.184 282 N CA 0.329 53.437 53.050 0.097 0.000 0.888 282 N CB 0.679 39.279 38.487 0.189 0.000 1.038 282 N HN 0.161 nan 8.380 nan 0.000 0.517 283 Y N -0.498 119.641 120.300 -0.269 0.000 2.652 283 Y HA 0.246 4.800 4.550 0.006 0.000 0.274 283 Y C 1.624 177.269 175.900 -0.425 0.000 1.148 283 Y CA -0.199 57.687 58.100 -0.357 0.000 1.219 283 Y CB 0.270 38.414 38.460 -0.527 0.000 1.337 283 Y HN -0.113 nan 8.280 nan 0.000 0.490 284 L N -0.315 120.690 121.223 -0.363 0.000 2.262 284 L HA 0.267 4.611 4.340 0.006 0.000 0.197 284 L C 0.748 177.576 176.870 -0.070 0.000 1.073 284 L CA 1.424 56.131 54.840 -0.222 0.000 0.800 284 L CB -0.383 41.587 42.059 -0.148 0.000 0.987 284 L HN 0.033 nan 8.230 nan 0.000 0.470 285 L N 1.733 122.956 121.223 -0.000 0.000 2.803 285 L HA 0.147 4.490 4.340 0.006 0.000 0.241 285 L C -0.191 176.705 176.870 0.043 0.000 1.404 285 L CA 0.025 54.917 54.840 0.086 0.000 1.211 285 L CB -1.498 40.743 42.059 0.302 0.000 1.585 285 L HN 0.427 nan 8.230 nan 0.000 0.430 286 T N -6.647 107.879 114.554 -0.046 0.000 2.883 286 T HA 0.278 4.632 4.350 0.006 0.000 0.296 286 T C 0.565 175.175 174.700 -0.150 0.000 1.117 286 T CA -0.881 61.174 62.100 -0.075 0.000 1.006 286 T CB 2.053 70.865 68.868 -0.095 0.000 1.191 286 T HN -0.067 nan 8.240 nan 0.000 0.508 287 D N 0.750 121.073 120.400 -0.127 0.000 2.116 287 D HA -0.150 4.494 4.640 0.006 0.000 0.193 287 D C 2.153 178.252 176.300 -0.334 0.000 0.998 287 D CA 1.818 55.703 54.000 -0.190 0.000 0.836 287 D CB 0.084 40.866 40.800 -0.031 0.000 0.951 287 D HN 0.825 nan 8.370 nan 0.000 0.449 288 E N 0.405 120.484 120.200 -0.202 0.000 2.107 288 E HA -0.074 4.280 4.350 0.006 0.000 0.191 288 E C 2.313 178.793 176.600 -0.199 0.000 0.982 288 E CA 1.148 57.441 56.400 -0.179 0.000 0.809 288 E CB -0.980 28.650 29.700 -0.116 0.000 0.756 288 E HN 0.274 nan 8.360 nan 0.000 0.459 289 G N 2.652 111.339 108.800 -0.190 0.000 2.511 289 G HA2 -0.244 3.720 3.960 0.006 0.000 0.216 289 G HA3 -0.244 3.720 3.960 0.006 0.000 0.216 289 G C 1.844 176.641 174.900 -0.172 0.000 1.218 289 G CA 1.391 46.399 45.100 -0.155 0.000 0.788 289 G HN 0.194 nan 8.290 nan 0.000 0.560 290 L N 0.290 121.360 121.223 -0.255 0.000 2.042 290 L HA -0.091 4.253 4.340 0.006 0.000 0.210 290 L C 2.796 179.469 176.870 -0.329 0.000 1.076 290 L CA 1.651 56.338 54.840 -0.256 0.000 0.749 290 L CB -0.512 41.382 42.059 -0.274 0.000 0.893 290 L HN 0.405 nan 8.230 nan 0.000 0.432 291 E N 0.435 120.254 120.200 -0.635 0.000 2.209 291 E HA -0.248 4.105 4.350 0.006 0.000 0.196 291 E C 2.160 178.707 176.600 -0.088 0.000 0.993 291 E CA 1.092 57.297 56.400 -0.325 0.000 0.819 291 E CB 0.070 29.598 29.700 -0.286 0.000 0.745 291 E HN 0.480 nan 8.360 nan 0.000 0.477 292 A N 0.632 123.390 122.820 -0.102 0.000 1.877 292 A HA -0.137 4.187 4.320 0.006 0.000 0.216 292 A C 2.368 179.940 177.584 -0.020 0.000 1.186 292 A CA 1.495 53.508 52.037 -0.040 0.000 0.620 292 A CB -0.789 18.194 19.000 -0.029 0.000 0.822 292 A HN 0.305 nan 8.150 nan 0.000 0.443 293 V N 0.401 120.300 119.914 -0.024 0.000 2.488 293 V HA -0.168 3.956 4.120 0.006 0.000 0.246 293 V C 2.075 178.170 176.094 0.002 0.000 1.046 293 V CA 2.681 64.970 62.300 -0.018 0.000 1.053 293 V CB -0.844 30.970 31.823 -0.016 0.000 0.679 293 V HN 0.679 nan 8.190 nan 0.000 0.458 294 N N 0.391 119.118 118.700 0.045 0.000 2.205 294 N HA -0.176 4.568 4.740 0.006 0.000 0.186 294 N C 1.781 177.333 175.510 0.070 0.000 1.015 294 N CA 1.489 54.599 53.050 0.099 0.000 0.862 294 N CB -0.194 38.434 38.487 0.235 0.000 0.986 294 N HN 0.363 nan 8.380 nan 0.000 0.429 295 K N 0.149 120.580 120.400 0.052 0.000 2.148 295 K HA -0.108 4.216 4.320 0.006 0.000 0.204 295 K C 1.300 177.903 176.600 0.004 0.000 1.050 295 K CA 1.069 57.377 56.287 0.036 0.000 0.942 295 K CB -0.449 32.068 32.500 0.029 0.000 0.724 295 K HN 0.395 nan 8.250 nan 0.000 0.446 296 D N 0.291 120.677 120.400 -0.024 0.000 2.194 296 D HA -0.071 4.573 4.640 0.006 0.000 0.204 296 D C -0.248 176.003 176.300 -0.083 0.000 0.964 296 D CA 0.966 54.924 54.000 -0.070 0.000 0.846 296 D CB 0.376 41.106 40.800 -0.116 0.000 0.962 296 D HN -0.151 nan 8.370 nan 0.000 0.490 297 K N -0.116 120.252 120.400 -0.053 0.000 2.606 297 K HA 0.282 4.606 4.320 0.006 0.000 0.259 297 K C -2.818 173.786 176.600 0.006 0.000 1.001 297 K CA -1.820 54.442 56.287 -0.041 0.000 0.881 297 K CB 1.886 34.331 32.500 -0.091 0.000 1.288 297 K HN -0.211 nan 8.250 nan 0.000 0.452 298 P HA -0.035 nan 4.420 nan 0.000 0.262 298 P C 0.185 177.519 177.300 0.057 0.000 1.182 298 P CA 0.201 63.343 63.100 0.070 0.000 0.761 298 P CB 0.703 32.461 31.700 0.096 0.000 0.795 299 L N 1.997 123.269 121.223 0.080 0.000 2.375 299 L HA 0.174 4.518 4.340 0.006 0.000 0.215 299 L C 1.673 178.574 176.870 0.053 0.000 1.108 299 L CA 1.075 55.957 54.840 0.071 0.000 0.830 299 L CB -0.671 41.456 42.059 0.113 0.000 0.959 299 L HN 0.742 nan 8.230 nan 0.000 0.457 300 G N 0.039 108.876 108.800 0.061 0.000 2.481 300 G HA2 -0.184 3.780 3.960 0.006 0.000 0.230 300 G HA3 -0.184 3.780 3.960 0.006 0.000 0.230 300 G C -0.084 174.860 174.900 0.073 0.000 1.210 300 G CA -0.379 44.746 45.100 0.041 0.000 0.936 300 G HN 0.431 nan 8.290 nan 0.000 0.583 301 A N -0.961 121.899 122.820 0.067 0.000 2.406 301 A HA 0.658 4.982 4.320 0.006 0.000 0.243 301 A C 0.330 177.966 177.584 0.086 0.000 1.082 301 A CA 0.787 52.867 52.037 0.072 0.000 0.786 301 A CB 0.914 19.953 19.000 0.066 0.000 1.029 301 A HN 1.879 nan 8.150 nan 0.000 0.495 302 V N 0.409 120.390 119.914 0.112 0.000 2.823 302 V HA 0.503 4.627 4.120 0.006 0.000 0.312 302 V C 1.137 177.348 176.094 0.196 0.000 1.072 302 V CA 0.151 62.542 62.300 0.150 0.000 0.937 302 V CB 1.793 33.743 31.823 0.212 0.000 1.013 302 V HN 1.209 nan 8.190 nan 0.000 0.430 303 A N 3.690 126.579 122.820 0.116 0.000 1.968 303 A HA 0.049 4.373 4.320 0.006 0.000 0.217 303 A C 1.008 178.626 177.584 0.056 0.000 1.169 303 A CA 0.906 52.991 52.037 0.080 0.000 0.638 303 A CB -0.204 18.709 19.000 -0.145 0.000 0.812 303 A HN 0.654 nan 8.150 nan 0.000 0.446 304 L N 1.145 122.385 121.223 0.029 0.000 2.407 304 L HA 0.173 4.517 4.340 0.006 0.000 0.282 304 L C 1.035 177.869 176.870 -0.060 0.000 1.110 304 L CA 0.139 54.943 54.840 -0.060 0.000 0.863 304 L CB -0.035 42.026 42.059 0.002 0.000 1.207 304 L HN 0.300 nan 8.230 nan 0.000 0.454 305 K N 1.820 122.006 120.400 -0.357 0.000 2.077 305 K HA -0.261 4.063 4.320 0.006 0.000 0.213 305 K C 2.083 178.642 176.600 -0.068 0.000 1.051 305 K CA 1.922 57.956 56.287 -0.421 0.000 0.929 305 K CB -0.374 31.801 32.500 -0.540 0.000 0.715 305 K HN 0.788 nan 8.250 nan 0.000 0.451 306 S N 0.228 115.898 115.700 -0.050 0.000 2.377 306 S HA -0.249 4.225 4.470 0.006 0.000 0.224 306 S C 1.907 176.578 174.600 0.118 0.000 1.042 306 S CA 1.597 59.814 58.200 0.028 0.000 1.086 306 S CB -0.429 62.783 63.200 0.020 0.000 0.995 306 S HN 0.421 nan 8.310 nan 0.000 0.428 307 Y N 1.910 122.210 120.300 -0.000 0.000 2.373 307 Y HA 0.073 4.627 4.550 0.006 0.000 0.293 307 Y C 2.227 178.163 175.900 0.060 0.000 1.129 307 Y CA 1.732 59.848 58.100 0.025 0.000 1.226 307 Y CB -0.573 37.900 38.460 0.021 0.000 1.000 307 Y HN 0.421 nan 8.280 nan 0.000 0.549 308 E N 0.725 120.978 120.200 0.088 0.000 2.077 308 E HA -0.211 4.142 4.350 0.006 0.000 0.193 308 E C 1.858 178.474 176.600 0.027 0.000 0.989 308 E CA 1.979 58.426 56.400 0.078 0.000 0.800 308 E CB -0.233 29.667 29.700 0.334 0.000 0.746 308 E HN 0.539 nan 8.360 nan 0.000 0.452 309 E N 0.106 120.343 120.200 0.063 0.000 2.160 309 E HA -0.184 4.170 4.350 0.006 0.000 0.195 309 E C 1.986 178.574 176.600 -0.019 0.000 0.991 309 E CA 1.433 57.857 56.400 0.039 0.000 0.810 309 E CB -0.026 29.704 29.700 0.050 0.000 0.742 309 E HN 0.425 nan 8.360 nan 0.000 0.466 310 E N 0.042 120.204 120.200 -0.065 0.000 2.076 310 E HA -0.104 4.250 4.350 0.006 0.000 0.190 310 E C 2.096 178.596 176.600 -0.167 0.000 0.979 310 E CA 0.616 56.957 56.400 -0.098 0.000 0.807 310 E CB 0.029 29.679 29.700 -0.083 0.000 0.761 310 E HN 0.254 nan 8.360 nan 0.000 0.454 311 L N 0.634 121.685 121.223 -0.287 0.000 2.141 311 L HA -0.067 4.277 4.340 0.006 0.000 0.209 311 L C 2.452 179.261 176.870 -0.102 0.000 1.094 311 L CA 0.633 55.328 54.840 -0.241 0.000 0.763 311 L CB -0.395 41.474 42.059 -0.316 0.000 0.908 311 L HN 0.108 nan 8.230 nan 0.000 0.437 312 A N -0.060 122.719 122.820 -0.067 0.000 2.234 312 A HA -0.181 4.143 4.320 0.006 0.000 0.216 312 A C 2.157 179.720 177.584 -0.035 0.000 1.167 312 A CA 1.174 53.194 52.037 -0.029 0.000 0.698 312 A CB -0.426 18.572 19.000 -0.003 0.000 0.779 312 A HN 0.345 nan 8.150 nan 0.000 0.475 313 K N -0.063 120.309 120.400 -0.047 0.000 2.283 313 K HA -0.096 4.228 4.320 0.006 0.000 0.202 313 K C 0.154 176.721 176.600 -0.056 0.000 1.048 313 K CA 0.684 56.944 56.287 -0.045 0.000 0.948 313 K CB 0.010 32.484 32.500 -0.042 0.000 0.742 313 K HN 0.452 nan 8.250 nan 0.000 0.458 314 D N 1.330 121.694 120.400 -0.060 0.000 2.339 314 D HA 0.026 4.670 4.640 0.006 0.000 0.241 314 D C -1.553 174.694 176.300 -0.089 0.000 1.183 314 D CA -2.494 51.458 54.000 -0.081 0.000 0.859 314 D CB 1.322 42.083 40.800 -0.065 0.000 1.067 314 D HN -0.080 nan 8.370 nan 0.000 0.484 315 P HA -0.193 nan 4.420 nan 0.000 0.218 315 P C 0.992 178.218 177.300 -0.125 0.000 1.146 315 P CA 0.984 64.019 63.100 -0.108 0.000 0.813 315 P CB 0.429 32.055 31.700 -0.122 0.000 0.778 316 R N -0.521 119.845 120.500 -0.223 0.000 2.073 316 R HA 0.065 4.409 4.340 0.006 0.000 0.229 316 R C 2.671 178.991 176.300 0.032 0.000 1.120 316 R CA 0.978 56.889 56.100 -0.315 0.000 0.967 316 R CB -0.647 29.064 30.300 -0.982 0.000 0.862 316 R HN 0.242 nan 8.270 nan 0.000 0.436 317 I N 0.667 121.289 120.570 0.086 0.000 2.439 317 I HA -0.183 3.990 4.170 0.006 0.000 0.251 317 I C 2.476 178.648 176.117 0.092 0.000 1.139 317 I CA 0.909 62.325 61.300 0.192 0.000 1.438 317 I CB -0.285 37.790 38.000 0.125 0.000 1.085 317 I HN 0.184 nan 8.210 nan 0.000 0.427 318 A N 0.729 123.565 122.820 0.028 0.000 1.969 318 A HA -0.085 4.239 4.320 0.006 0.000 0.218 318 A C 2.518 180.105 177.584 0.006 0.000 1.169 318 A CA 1.643 53.681 52.037 0.002 0.000 0.635 318 A CB -0.584 18.405 19.000 -0.018 0.000 0.810 318 A HN 0.413 nan 8.150 nan 0.000 0.445 319 A N -1.023 121.812 122.820 0.026 0.000 1.897 319 A HA -0.026 4.298 4.320 0.006 0.000 0.215 319 A C 2.286 179.903 177.584 0.055 0.000 1.181 319 A CA 2.112 54.168 52.037 0.032 0.000 0.620 319 A CB -1.187 17.840 19.000 0.045 0.000 0.821 319 A HN 0.396 nan 8.150 nan 0.000 0.443 320 T N -0.164 114.461 114.554 0.119 0.000 2.684 320 T HA -0.219 4.135 4.350 0.006 0.000 0.267 320 T C 1.945 176.670 174.700 0.042 0.000 1.036 320 T CA 2.087 64.253 62.100 0.109 0.000 1.148 320 T CB -0.303 68.660 68.868 0.159 0.000 0.863 320 T HN 0.432 nan 8.240 nan 0.000 0.436 321 M N 1.490 121.102 119.600 0.019 0.000 2.159 321 M HA -0.018 4.466 4.480 0.006 0.000 0.263 321 M C 2.095 178.331 176.300 -0.106 0.000 1.063 321 M CA 1.589 56.862 55.300 -0.044 0.000 1.110 321 M CB -0.496 32.056 32.600 -0.080 0.000 1.374 321 M HN 0.316 nan 8.290 nan 0.000 0.411 322 E N -0.700 119.453 120.200 -0.079 0.000 2.106 322 E HA -0.211 4.143 4.350 0.006 0.000 0.192 322 E C 1.636 178.176 176.600 -0.099 0.000 0.984 322 E CA 1.657 57.998 56.400 -0.099 0.000 0.806 322 E CB -0.203 29.458 29.700 -0.065 0.000 0.750 322 E HN 0.745 nan 8.360 nan 0.000 0.458 323 N N -0.070 118.595 118.700 -0.058 0.000 2.171 323 N HA -0.097 4.647 4.740 0.006 0.000 0.184 323 N C 1.816 177.289 175.510 -0.063 0.000 1.021 323 N CA 1.002 54.024 53.050 -0.047 0.000 0.854 323 N CB -0.110 38.370 38.487 -0.011 0.000 0.994 323 N HN 0.212 nan 8.380 nan 0.000 0.426 324 A N 1.189 123.975 122.820 -0.057 0.000 1.902 324 A HA -0.209 4.115 4.320 0.006 0.000 0.217 324 A C 1.995 179.430 177.584 -0.249 0.000 1.181 324 A CA 1.321 53.330 52.037 -0.047 0.000 0.623 324 A CB -0.536 18.501 19.000 0.062 0.000 0.818 324 A HN 0.313 nan 8.150 nan 0.000 0.443 325 Q N -0.633 118.908 119.800 -0.431 0.000 2.291 325 Q HA -0.124 4.219 4.340 0.006 0.000 0.206 325 Q C 1.447 177.232 176.000 -0.359 0.000 0.976 325 Q CA 1.405 56.810 55.803 -0.663 0.000 0.875 325 Q CB -0.119 28.275 28.738 -0.572 0.000 0.927 325 Q HN 0.645 nan 8.270 nan 0.000 0.450 326 K N -0.173 120.101 120.400 -0.210 0.000 2.367 326 K HA 0.107 4.430 4.320 0.006 0.000 0.194 326 K C 0.856 177.406 176.600 -0.084 0.000 1.027 326 K CA 0.067 56.279 56.287 -0.126 0.000 1.075 326 K CB 0.702 33.147 32.500 -0.090 0.000 0.845 326 K HN 0.083 nan 8.250 nan 0.000 0.529 327 G N 1.191 109.945 108.800 -0.077 0.000 2.510 327 G HA2 0.071 4.034 3.960 0.006 0.000 0.280 327 G HA3 0.071 4.034 3.960 0.006 0.000 0.280 327 G C -1.103 173.816 174.900 0.032 0.000 1.386 327 G CA -0.380 44.712 45.100 -0.014 0.000 1.047 327 G HN 0.118 nan 8.290 nan 0.000 0.527 328 E N -0.108 120.146 120.200 0.089 0.000 2.129 328 E HA 0.268 4.622 4.350 0.006 0.000 0.268 328 E C -0.005 176.767 176.600 0.286 0.000 0.900 328 E CA -0.807 55.693 56.400 0.166 0.000 0.755 328 E CB 0.779 30.589 29.700 0.183 0.000 1.117 328 E HN 0.123 nan 8.360 nan 0.000 0.410 329 I N 4.456 125.165 120.570 0.232 0.000 2.752 329 I HA -0.092 4.081 4.170 0.006 0.000 0.289 329 I C 0.892 177.236 176.117 0.379 0.000 1.197 329 I CA 0.636 62.085 61.300 0.248 0.000 1.432 329 I CB 0.150 38.195 38.000 0.075 0.000 1.359 329 I HN 0.788 nan 8.210 nan 0.000 0.571 330 M N 8.856 128.725 119.600 0.449 0.000 2.268 330 M HA 0.179 4.663 4.480 0.006 0.000 0.349 330 M C -2.190 174.226 176.300 0.194 0.000 1.485 330 M CA -1.130 54.334 55.300 0.274 0.000 1.094 330 M CB 0.527 33.214 32.600 0.146 0.000 1.843 330 M HN 0.227 nan 8.290 nan 0.000 0.460 331 P HA 0.022 nan 4.420 nan 0.000 0.264 331 P C -0.742 176.409 177.300 -0.249 0.000 1.193 331 P CA 0.125 62.993 63.100 -0.386 0.000 0.763 331 P CB 0.353 31.646 31.700 -0.679 0.000 0.810 332 N N 3.251 121.897 118.700 -0.089 0.000 2.314 332 N HA 0.019 4.762 4.740 0.006 0.000 0.200 332 N C 0.374 175.859 175.510 -0.042 0.000 1.135 332 N CA -0.082 52.954 53.050 -0.023 0.000 0.835 332 N CB -0.715 37.878 38.487 0.176 0.000 0.989 332 N HN 0.390 nan 8.380 nan 0.000 0.478 333 I N -3.530 116.938 120.570 -0.169 0.000 2.662 333 I HA 0.390 4.564 4.170 0.006 0.000 0.291 333 I C -1.645 174.361 176.117 -0.185 0.000 1.046 333 I CA -2.110 59.113 61.300 -0.127 0.000 1.361 333 I CB 0.966 38.797 38.000 -0.281 0.000 1.429 333 I HN -0.327 nan 8.210 nan 0.000 0.558 334 P HA -0.174 nan 4.420 nan 0.000 0.217 334 P C 1.157 178.387 177.300 -0.116 0.000 1.148 334 P CA 1.400 64.447 63.100 -0.089 0.000 0.828 334 P CB 0.072 31.749 31.700 -0.038 0.000 0.783 335 Q N -1.808 117.860 119.800 -0.222 0.000 2.234 335 Q HA -0.117 4.226 4.340 0.006 0.000 0.206 335 Q C 2.013 177.967 176.000 -0.077 0.000 0.980 335 Q CA 1.226 56.907 55.803 -0.203 0.000 0.869 335 Q CB -0.813 27.633 28.738 -0.486 0.000 0.912 335 Q HN 0.217 nan 8.270 nan 0.000 0.436 336 M N -0.381 119.116 119.600 -0.172 0.000 2.195 336 M HA -0.182 4.302 4.480 0.006 0.000 0.260 336 M C 2.151 178.408 176.300 -0.070 0.000 1.066 336 M CA 1.391 56.603 55.300 -0.147 0.000 1.089 336 M CB -1.193 31.243 32.600 -0.273 0.000 1.377 336 M HN 0.257 nan 8.290 nan 0.000 0.411 337 S N 0.202 115.906 115.700 0.006 0.000 2.370 337 S HA -0.124 4.349 4.470 0.006 0.000 0.226 337 S C 1.938 176.480 174.600 -0.098 0.000 1.033 337 S CA 1.645 59.843 58.200 -0.004 0.000 1.011 337 S CB -0.068 63.119 63.200 -0.022 0.000 0.852 337 S HN 0.541 nan 8.310 nan 0.000 0.457 338 A N 0.058 122.906 122.820 0.047 0.000 1.970 338 A HA 0.116 4.440 4.320 0.006 0.000 0.216 338 A C 1.890 179.552 177.584 0.129 0.000 1.170 338 A CA 1.099 53.222 52.037 0.144 0.000 0.645 338 A CB -0.891 18.213 19.000 0.174 0.000 0.816 338 A HN 0.659 nan 8.150 nan 0.000 0.447 339 F N -0.423 119.488 119.950 -0.066 0.000 2.095 339 F HA -0.223 4.307 4.527 0.006 0.000 0.298 339 F C 1.972 177.665 175.800 -0.179 0.000 1.104 339 F CA 1.830 59.715 58.000 -0.192 0.000 1.232 339 F CB -0.523 38.239 39.000 -0.396 0.000 0.987 339 F HN 0.420 nan 8.300 nan 0.000 0.475 340 W N -0.750 120.484 121.300 -0.110 0.000 2.335 340 W HA -0.241 4.422 4.660 0.006 0.000 0.311 340 W C 2.524 178.965 176.519 -0.131 0.000 1.213 340 W CA 1.568 58.787 57.345 -0.210 0.000 1.274 340 W CB -1.049 28.284 29.460 -0.212 0.000 1.148 340 W HN 0.087 nan 8.180 nan 0.000 0.498 341 Y N -0.033 120.375 120.300 0.179 0.000 2.114 341 Y HA -0.299 4.255 4.550 0.006 0.000 0.284 341 Y C 2.640 178.551 175.900 0.018 0.000 1.143 341 Y CA 0.749 58.903 58.100 0.090 0.000 1.135 341 Y CB -1.032 37.476 38.460 0.080 0.000 0.980 341 Y HN -0.060 nan 8.280 nan 0.000 0.499 342 A N -0.088 122.819 122.820 0.144 0.000 1.873 342 A HA -0.206 4.118 4.320 0.006 0.000 0.218 342 A C 2.319 179.876 177.584 -0.045 0.000 1.193 342 A CA 2.252 54.306 52.037 0.029 0.000 0.629 342 A CB -1.276 17.719 19.000 -0.007 0.000 0.826 342 A HN 0.267 nan 8.150 nan 0.000 0.447 343 V N -0.054 119.744 119.914 -0.194 0.000 2.427 343 V HA -0.229 3.895 4.120 0.006 0.000 0.248 343 V C 2.628 178.725 176.094 0.005 0.000 1.051 343 V CA 2.199 64.393 62.300 -0.176 0.000 1.048 343 V CB -0.872 30.663 31.823 -0.479 0.000 0.666 343 V HN 0.697 nan 8.190 nan 0.000 0.456 344 R N 0.096 120.638 120.500 0.070 0.000 2.091 344 R HA -0.192 4.152 4.340 0.006 0.000 0.238 344 R C 2.326 178.681 176.300 0.091 0.000 1.136 344 R CA 2.290 58.468 56.100 0.130 0.000 0.959 344 R CB -0.578 29.827 30.300 0.175 0.000 0.856 344 R HN 0.493 nan 8.270 nan 0.000 0.437 345 T N 0.440 115.039 114.554 0.074 0.000 2.746 345 T HA -0.100 4.254 4.350 0.006 0.000 0.267 345 T C 1.777 176.500 174.700 0.037 0.000 1.039 345 T CA 1.353 63.483 62.100 0.050 0.000 1.142 345 T CB -0.317 68.576 68.868 0.042 0.000 0.866 345 T HN 0.502 nan 8.240 nan 0.000 0.444 346 A N 0.952 123.791 122.820 0.032 0.000 1.877 346 A HA -0.063 4.261 4.320 0.006 0.000 0.216 346 A C 2.578 180.182 177.584 0.034 0.000 1.186 346 A CA 1.520 53.573 52.037 0.027 0.000 0.620 346 A CB -1.009 18.003 19.000 0.020 0.000 0.822 346 A HN 0.360 nan 8.150 nan 0.000 0.443 347 V N 0.275 120.221 119.914 0.053 0.000 2.307 347 V HA -0.257 3.867 4.120 0.006 0.000 0.245 347 V C 2.426 178.542 176.094 0.037 0.000 1.045 347 V CA 1.927 64.260 62.300 0.055 0.000 1.024 347 V CB -0.731 31.149 31.823 0.095 0.000 0.651 347 V HN 0.559 nan 8.190 nan 0.000 0.449 348 I N 0.530 121.124 120.570 0.042 0.000 2.208 348 I HA -0.286 3.888 4.170 0.006 0.000 0.245 348 I C 2.263 178.388 176.117 0.014 0.000 1.097 348 I CA 2.050 63.365 61.300 0.026 0.000 1.363 348 I CB -0.564 37.456 38.000 0.032 0.000 1.051 348 I HN 0.449 nan 8.210 nan 0.000 0.413 349 N N 0.504 119.213 118.700 0.016 0.000 2.216 349 N HA -0.098 4.646 4.740 0.006 0.000 0.183 349 N C 1.970 177.483 175.510 0.004 0.000 1.017 349 N CA 0.985 54.040 53.050 0.009 0.000 0.861 349 N CB -0.084 38.409 38.487 0.010 0.000 0.986 349 N HN 0.308 nan 8.380 nan 0.000 0.428 350 A N 1.345 124.169 122.820 0.006 0.000 1.898 350 A HA 0.045 4.368 4.320 0.006 0.000 0.216 350 A C 2.322 179.902 177.584 -0.008 0.000 1.181 350 A CA 1.512 53.549 52.037 -0.000 0.000 0.620 350 A CB -0.752 18.249 19.000 0.001 0.000 0.819 350 A HN 0.318 nan 8.150 nan 0.000 0.442 351 A N -0.806 122.009 122.820 -0.008 0.000 1.972 351 A HA -0.025 4.299 4.320 0.006 0.000 0.219 351 A C 2.138 179.710 177.584 -0.020 0.000 1.169 351 A CA 1.915 53.941 52.037 -0.018 0.000 0.635 351 A CB -0.493 18.495 19.000 -0.019 0.000 0.810 351 A HN 0.414 nan 8.150 nan 0.000 0.446 352 S N -1.855 113.837 115.700 -0.013 0.000 2.577 352 S HA 0.382 4.856 4.470 0.006 0.000 0.219 352 S C 1.381 175.973 174.600 -0.012 0.000 0.962 352 S CA 0.654 58.846 58.200 -0.013 0.000 0.921 352 S CB 0.203 63.398 63.200 -0.009 0.000 0.789 352 S HN 1.516 nan 8.310 nan 0.000 0.497 353 G N 2.275 111.068 108.800 -0.011 0.000 2.189 353 G HA2 -0.366 3.597 3.960 0.006 0.000 0.267 353 G HA3 -0.366 3.597 3.960 0.006 0.000 0.267 353 G C 0.932 175.829 174.900 -0.006 0.000 0.975 353 G CA 0.682 45.776 45.100 -0.010 0.000 0.644 353 G HN 0.491 nan 8.290 nan 0.000 0.537 354 R N -0.088 120.410 120.500 -0.004 0.000 2.152 354 R HA 0.056 4.400 4.340 0.006 0.000 0.232 354 R C 1.025 177.325 176.300 0.000 0.000 1.117 354 R CA 1.632 57.731 56.100 -0.002 0.000 0.981 354 R CB -0.009 30.291 30.300 -0.001 0.000 0.870 354 R HN 0.596 nan 8.270 nan 0.000 0.451 355 Q N -0.801 118.999 119.800 0.001 0.000 2.456 355 Q HA 0.186 4.530 4.340 0.006 0.000 0.284 355 Q C -1.057 174.943 176.000 0.001 0.000 1.061 355 Q CA -0.688 55.117 55.803 0.002 0.000 0.799 355 Q CB 2.495 31.236 28.738 0.005 0.000 1.445 355 Q HN 0.165 nan 8.270 nan 0.000 0.411 356 T N -2.657 111.899 114.554 0.002 0.000 2.874 356 T HA 0.256 4.610 4.350 0.006 0.000 0.281 356 T C 1.273 175.975 174.700 0.003 0.000 0.994 356 T CA -0.673 61.428 62.100 0.002 0.000 1.015 356 T CB 0.751 69.621 68.868 0.003 0.000 1.028 356 T HN 0.308 nan 8.240 nan 0.000 0.523 357 V N 1.347 121.262 119.914 0.002 0.000 2.287 357 V HA -0.176 3.948 4.120 0.006 0.000 0.248 357 V C 2.487 178.583 176.094 0.004 0.000 1.053 357 V CA 2.288 64.589 62.300 0.002 0.000 1.027 357 V CB -0.994 30.829 31.823 0.001 0.000 0.646 357 V HN 0.896 nan 8.190 nan 0.000 0.447 358 D N -0.192 120.212 120.400 0.006 0.000 2.103 358 D HA -0.183 4.461 4.640 0.006 0.000 0.190 358 D C 2.237 178.542 176.300 0.008 0.000 0.997 358 D CA 1.691 55.696 54.000 0.007 0.000 0.833 358 D CB -0.252 40.553 40.800 0.008 0.000 0.961 358 D HN 0.549 nan 8.370 nan 0.000 0.447 359 E N 0.232 120.437 120.200 0.008 0.000 2.033 359 E HA -0.218 4.135 4.350 0.006 0.000 0.199 359 E C 2.106 178.712 176.600 0.010 0.000 1.011 359 E CA 1.308 57.713 56.400 0.009 0.000 0.815 359 E CB -0.190 29.514 29.700 0.007 0.000 0.755 359 E HN 0.245 nan 8.360 nan 0.000 0.451 360 A N 0.982 123.807 122.820 0.009 0.000 1.892 360 A HA -0.205 4.119 4.320 0.006 0.000 0.218 360 A C 2.203 179.794 177.584 0.012 0.000 1.188 360 A CA 1.381 53.425 52.037 0.011 0.000 0.631 360 A CB -0.732 18.275 19.000 0.011 0.000 0.822 360 A HN 0.177 nan 8.150 nan 0.000 0.447 361 L N -1.028 120.202 121.223 0.011 0.000 2.217 361 L HA -0.125 4.219 4.340 0.006 0.000 0.211 361 L C 2.584 179.461 176.870 0.012 0.000 1.107 361 L CA 1.587 56.435 54.840 0.013 0.000 0.783 361 L CB -0.389 41.676 42.059 0.009 0.000 0.919 361 L HN 0.511 nan 8.230 nan 0.000 0.442 362 K N 0.268 120.675 120.400 0.011 0.000 2.097 362 K HA -0.197 4.127 4.320 0.006 0.000 0.206 362 K C 1.543 178.154 176.600 0.017 0.000 1.049 362 K CA 1.604 57.899 56.287 0.014 0.000 0.933 362 K CB 0.107 32.615 32.500 0.013 0.000 0.717 362 K HN 0.179 nan 8.250 nan 0.000 0.442 363 D N 0.309 120.719 120.400 0.017 0.000 2.117 363 D HA -0.083 4.561 4.640 0.006 0.000 0.198 363 D C 1.766 178.078 176.300 0.020 0.000 0.982 363 D CA 1.296 55.307 54.000 0.020 0.000 0.828 363 D CB -0.165 40.645 40.800 0.017 0.000 0.967 363 D HN 0.349 nan 8.370 nan 0.000 0.464 364 A N 0.630 123.457 122.820 0.012 0.000 1.933 364 A HA -0.227 4.097 4.320 0.006 0.000 0.218 364 A C 2.134 179.723 177.584 0.008 0.000 1.175 364 A CA 1.844 53.879 52.037 -0.004 0.000 0.628 364 A CB -0.607 18.380 19.000 -0.022 0.000 0.814 364 A HN 0.162 nan 8.150 nan 0.000 0.444 365 Q N 0.426 120.236 119.800 0.017 0.000 2.002 365 Q HA -0.181 4.163 4.340 0.006 0.000 0.204 365 Q C 2.127 178.153 176.000 0.044 0.000 0.988 365 Q CA 3.387 59.204 55.803 0.023 0.000 0.843 365 Q CB -0.905 27.843 28.738 0.015 0.000 0.908 365 Q HN 0.689 nan 8.270 nan 0.000 0.420 366 T N -3.197 111.384 114.554 0.044 0.000 2.867 366 T HA 0.000 4.354 4.350 0.006 0.000 0.268 366 T C 1.868 176.609 174.700 0.069 0.000 1.057 366 T CA 0.981 63.114 62.100 0.056 0.000 1.136 366 T CB -0.868 68.028 68.868 0.046 0.000 0.874 366 T HN 0.388 nan 8.240 nan 0.000 0.466 367 G N 0.767 109.604 108.800 0.062 0.000 2.471 367 G HA2 -0.067 3.897 3.960 0.006 0.000 0.219 367 G HA3 -0.067 3.897 3.960 0.006 0.000 0.219 367 G C 1.652 176.617 174.900 0.109 0.000 1.125 367 G CA 0.676 45.822 45.100 0.076 0.000 0.775 367 G HN 0.567 nan 8.290 nan 0.000 0.548 368 S N -0.423 115.346 115.700 0.117 0.000 2.558 368 S HA 0.344 4.818 4.470 0.006 0.000 0.217 368 S C 1.720 176.481 174.600 0.268 0.000 0.975 368 S CA 0.759 59.080 58.200 0.201 0.000 0.912 368 S CB 0.200 63.512 63.200 0.186 0.000 0.776 368 S HN 1.123 nan 8.310 nan 0.000 0.526 369 G N 0.895 109.808 108.800 0.188 0.000 2.144 369 G HA2 -0.111 3.852 3.960 0.006 0.000 0.218 369 G HA3 -0.111 3.852 3.960 0.006 0.000 0.218 369 G C 0.211 175.220 174.900 0.181 0.000 0.988 369 G CA -0.346 44.866 45.100 0.188 0.000 0.659 369 G HN 0.775 nan 8.290 nan 0.000 0.522 370 G N -1.017 107.870 108.800 0.145 0.000 2.552 370 G HA2 0.704 4.668 3.960 0.006 0.000 0.318 370 G HA3 0.704 4.668 3.960 0.006 0.000 0.318 370 G C -0.171 174.780 174.900 0.085 0.000 1.240 370 G CA 0.318 45.489 45.100 0.118 0.000 1.002 370 G HN 0.597 nan 8.290 nan 0.000 0.493 371 T N 1.810 116.409 114.554 0.075 0.000 2.859 371 T HA 0.425 4.779 4.350 0.006 0.000 0.281 371 T C -1.118 173.610 174.700 0.046 0.000 1.005 371 T CA -1.010 61.125 62.100 0.059 0.000 1.025 371 T CB 2.284 71.188 68.868 0.059 0.000 0.977 371 T HN 0.392 nan 8.240 nan 0.000 0.458 372 P HA -0.127 nan 4.420 nan 0.000 0.208 372 P C 0.979 178.295 177.300 0.027 0.000 1.180 372 P CA 1.538 64.655 63.100 0.029 0.000 0.935 372 P CB -0.589 31.127 31.700 0.027 0.000 0.785 373 G N 0.000 108.818 108.800 0.029 0.000 5.446 373 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 373 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 373 G CA 0.000 45.117 45.100 0.029 0.000 0.502 373 G HN 0.000 nan 8.290 nan 0.000 0.925