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 2ewo_1_H DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VEGSIPREEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.552 177.584 -0.053 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 3 K N 0.764 121.128 120.400 -0.059 0.000 2.181 3 K HA 0.462 4.782 4.320 0.000 0.000 0.239 3 K C 0.298 176.827 176.600 -0.118 0.000 1.073 3 K CA -0.099 56.141 56.287 -0.078 0.000 0.839 3 K CB 0.284 32.740 32.500 -0.074 0.000 1.116 3 K HN 0.314 nan 8.250 nan 0.000 0.518 4 R N -0.538 119.879 120.500 -0.139 0.000 3.307 4 R HA 0.600 4.940 4.340 0.000 0.000 0.227 4 R C -0.559 175.582 176.300 -0.264 0.000 1.645 4 R CA -0.991 54.987 56.100 -0.202 0.000 1.015 4 R CB 0.557 30.760 30.300 -0.162 0.000 1.832 4 R HN 0.780 nan 8.270 nan 0.000 0.533 5 I N 1.460 121.833 120.570 -0.328 0.000 2.622 5 I HA 0.125 4.295 4.170 0.000 0.000 0.283 5 I C -0.019 175.958 176.117 -0.233 0.000 1.202 5 I CA -0.257 60.830 61.300 -0.354 0.000 1.075 5 I CB 1.078 38.668 38.000 -0.684 0.000 1.274 5 I HN 0.623 nan 8.210 nan 0.000 0.450 6 K N 4.209 124.539 120.400 -0.116 0.000 2.358 6 K HA 0.333 4.653 4.320 0.000 0.000 0.200 6 K C 0.186 176.789 176.600 0.004 0.000 1.030 6 K CA -0.238 56.025 56.287 -0.041 0.000 1.097 6 K CB 0.480 32.957 32.500 -0.037 0.000 0.862 6 K HN 0.493 nan 8.250 nan 0.000 0.534 7 N N 1.446 120.145 118.700 -0.002 0.000 2.646 7 N HA -0.004 4.736 4.740 0.000 0.000 0.214 7 N C 0.257 175.792 175.510 0.042 0.000 1.042 7 N CA 1.040 54.101 53.050 0.019 0.000 0.925 7 N CB 0.578 39.066 38.487 0.002 0.000 1.383 7 N HN 0.262 nan 8.380 nan 0.000 0.439 8 T N -0.654 113.931 114.554 0.053 0.000 2.913 8 T HA 0.305 4.655 4.350 0.000 0.000 0.287 8 T C 0.349 175.156 174.700 0.179 0.000 1.008 8 T CA -0.403 61.747 62.100 0.083 0.000 1.067 8 T CB 2.103 71.020 68.868 0.081 0.000 0.996 8 T HN -0.128 nan 8.240 nan 0.000 0.513 9 T N 1.618 116.210 114.554 0.064 0.000 2.934 9 T HA 0.397 4.747 4.350 0.000 0.000 0.283 9 T C -1.694 172.943 174.700 -0.105 0.000 1.005 9 T CA -2.118 59.942 62.100 -0.067 0.000 1.041 9 T CB 0.660 69.335 68.868 -0.321 0.000 1.042 9 T HN 0.336 nan 8.240 nan 0.000 0.505 10 P HA -0.045 nan 4.420 nan 0.000 0.216 10 P C 1.305 178.568 177.300 -0.062 0.000 1.150 10 P CA 1.090 63.950 63.100 -0.399 0.000 0.837 10 P CB 0.136 31.487 31.700 -0.583 0.000 0.786 11 K N -0.291 120.048 120.400 -0.101 0.000 2.211 11 K HA -0.209 4.111 4.320 0.000 0.000 0.204 11 K C 1.917 178.517 176.600 0.000 0.000 1.047 11 K CA 1.427 57.690 56.287 -0.040 0.000 0.935 11 K CB -0.071 32.384 32.500 -0.075 0.000 0.728 11 K HN 0.205 nan 8.250 nan 0.000 0.452 12 Q N -0.539 119.263 119.800 0.003 0.000 2.297 12 Q HA -0.041 4.299 4.340 0.000 0.000 0.203 12 Q C 0.761 176.816 176.000 0.092 0.000 0.931 12 Q CA 0.997 56.821 55.803 0.034 0.000 0.885 12 Q CB 0.399 29.149 28.738 0.019 0.000 0.991 12 Q HN 0.260 nan 8.270 nan 0.000 0.498 13 D N -0.093 120.399 120.400 0.152 0.000 2.349 13 D HA 0.108 4.748 4.640 0.000 0.000 0.224 13 D C 0.174 176.709 176.300 0.392 0.000 1.029 13 D CA 0.595 54.749 54.000 0.257 0.000 0.879 13 D CB 0.394 41.366 40.800 0.286 0.000 0.906 13 D HN 0.359 nan 8.370 nan 0.000 0.528 14 G N 0.278 109.234 108.800 0.260 0.000 2.291 14 G HA2 -0.246 3.714 3.960 0.000 0.000 0.271 14 G HA3 -0.246 3.714 3.960 0.000 0.000 0.271 14 G C -0.324 174.614 174.900 0.063 0.000 1.099 14 G CA -0.416 44.767 45.100 0.139 0.000 0.919 14 G HN 0.214 nan 8.290 nan 0.000 0.496 15 F N -0.820 119.124 119.950 -0.009 0.000 2.613 15 F HA 0.906 5.433 4.527 0.000 0.000 0.314 15 F C 0.539 176.316 175.800 -0.038 0.000 1.075 15 F CA -0.644 57.347 58.000 -0.014 0.000 0.945 15 F CB 2.071 41.058 39.000 -0.022 0.000 1.310 15 F HN 0.577 nan 8.300 nan 0.000 0.467 19 G N 0.256 108.866 108.800 -0.317 0.000 2.491 19 G HA2 0.118 4.079 3.960 0.000 0.000 0.238 19 G HA3 0.118 4.079 3.960 0.000 0.000 0.238 19 G C 0.715 175.205 174.900 -0.682 0.000 1.277 19 G CA 0.154 44.819 45.100 -0.725 0.000 0.851 19 G HN 0.826 nan 8.290 nan 0.000 0.573 20 E N 1.042 120.964 120.200 -0.464 0.000 2.331 20 E HA -0.188 4.162 4.350 0.000 0.000 0.199 20 E C 1.681 178.216 176.600 -0.109 0.000 1.008 20 E CA 1.246 57.556 56.400 -0.149 0.000 0.843 20 E CB -0.148 29.604 29.700 0.087 0.000 0.761 20 E HN 0.663 nan 8.360 nan 0.000 0.507 21 F N 0.156 120.190 119.950 0.141 0.000 2.710 21 F HA 0.301 4.828 4.527 0.000 0.000 0.298 21 F C 0.745 176.595 175.800 0.082 0.000 1.137 21 F CA -0.308 57.763 58.000 0.119 0.000 1.444 21 F CB -0.606 38.502 39.000 0.179 0.000 1.111 21 F HN -0.204 nan 8.300 nan 0.000 0.580 22 E N 1.550 121.855 120.200 0.175 0.000 2.416 22 E HA 0.034 4.384 4.350 0.000 0.000 0.254 22 E C -0.182 176.482 176.600 0.106 0.000 1.241 22 E CA -0.553 55.955 56.400 0.180 0.000 0.969 22 E CB 0.444 30.196 29.700 0.087 0.000 0.999 22 E HN 0.112 nan 8.360 nan 0.000 0.481 23 K N 1.587 122.039 120.400 0.086 0.000 2.412 23 K HA -0.035 4.285 4.320 0.000 0.000 0.281 23 K C -0.407 176.214 176.600 0.035 0.000 1.027 23 K CA 0.154 56.476 56.287 0.058 0.000 0.989 23 K CB 0.313 32.843 32.500 0.050 0.000 0.935 23 K HN 0.330 nan 8.250 nan 0.000 0.475 24 Q N 3.011 122.828 119.800 0.028 0.000 2.351 24 Q HA 0.212 4.552 4.340 0.000 0.000 0.273 24 Q C 0.074 176.072 176.000 -0.002 0.000 1.077 24 Q CA -0.998 54.811 55.803 0.010 0.000 0.843 24 Q CB 1.910 30.662 28.738 0.022 0.000 1.367 24 Q HN 0.512 nan 8.270 nan 0.000 0.449 25 K N 0.387 120.770 120.400 -0.028 0.000 2.098 25 K HA -0.047 4.273 4.320 0.000 0.000 0.203 25 K C 0.170 176.744 176.600 -0.043 0.000 1.051 25 K CA 1.406 57.672 56.287 -0.034 0.000 0.957 25 K CB 0.524 32.993 32.500 -0.051 0.000 0.738 25 K HN 0.809 nan 8.250 nan 0.000 0.447 26 Q N -0.709 119.063 119.800 -0.046 0.000 2.874 26 Q HA 0.294 4.634 4.340 0.000 0.000 0.303 26 Q C -1.373 174.598 176.000 -0.047 0.000 0.876 26 Q CA -0.869 54.882 55.803 -0.087 0.000 0.765 26 Q CB 0.812 29.427 28.738 -0.205 0.000 1.478 26 Q HN 0.026 nan 8.270 nan 0.000 0.434 27 I N 0.717 121.230 120.570 -0.095 0.000 2.441 27 I HA 0.509 4.679 4.170 0.000 0.000 0.295 27 I C -1.009 175.059 176.117 -0.082 0.000 0.994 27 I CA -0.641 60.667 61.300 0.014 0.000 1.144 27 I CB 1.049 39.076 38.000 0.046 0.000 1.314 27 I HN 0.585 nan 8.210 nan 0.000 0.445 31 W N 4.171 125.379 121.300 -0.153 0.000 2.647 31 W HA 0.424 5.084 4.660 0.000 0.000 0.328 31 W C -2.755 173.502 176.519 -0.437 0.000 1.018 31 W CA -1.497 55.614 57.345 -0.389 0.000 1.245 31 W CB 2.047 31.395 29.460 -0.188 0.000 1.356 31 W HN 0.104 nan 8.180 nan 0.000 0.443 32 P HA -0.026 nan 4.420 nan 0.000 0.271 32 P C 0.246 177.217 177.300 -0.548 0.000 1.216 32 P CA 0.805 63.261 63.100 -1.075 0.000 0.776 32 P CB 1.019 31.459 31.700 -2.100 0.000 0.881 33 W N 3.596 124.719 121.300 -0.294 0.000 3.641 33 W HA 0.070 4.730 4.660 0.000 0.000 0.167 33 W C 0.025 176.592 176.519 0.080 0.000 0.978 33 W CA -0.288 57.012 57.345 -0.075 0.000 1.440 33 W CB -0.750 28.730 29.460 0.033 0.000 0.602 33 W HN 0.209 nan 8.180 nan 0.000 0.907 34 R N 3.531 123.350 120.500 -1.135 0.000 2.486 34 R HA 0.033 4.373 4.340 0.000 0.000 0.303 34 R C 0.277 176.489 176.300 -0.147 0.000 0.958 34 R CA 0.731 56.286 56.100 -0.908 0.000 1.077 34 R CB 0.205 29.804 30.300 -1.168 0.000 0.921 34 R HN -0.121 nan 8.270 nan 0.000 0.406 35 N N 2.174 120.865 118.700 -0.015 0.000 2.512 35 N HA -0.136 4.604 4.740 0.000 0.000 0.183 35 N C 0.216 175.754 175.510 0.046 0.000 1.073 35 N CA 1.494 54.586 53.050 0.071 0.000 0.911 35 N CB -0.043 38.503 38.487 0.098 0.000 0.964 35 N HN 0.792 nan 8.380 nan 0.000 0.447 36 D N -1.635 118.763 120.400 -0.003 0.000 2.355 36 D HA -0.018 4.622 4.640 0.000 0.000 0.218 36 D C 1.150 177.445 176.300 -0.009 0.000 1.004 36 D CA 0.477 54.485 54.000 0.013 0.000 0.880 36 D CB -0.013 40.797 40.800 0.016 0.000 0.911 36 D HN 0.289 nan 8.370 nan 0.000 0.528 37 N N -1.281 117.381 118.700 -0.062 0.000 2.742 37 N HA 0.056 4.796 4.740 0.000 0.000 0.233 37 N C -0.616 174.705 175.510 -0.314 0.000 1.033 37 N CA -0.378 52.535 53.050 -0.229 0.000 0.993 37 N CB 0.376 38.635 38.487 -0.381 0.000 1.544 37 N HN 0.026 nan 8.380 nan 0.000 0.459 38 W N 4.053 125.358 121.300 0.008 0.000 2.335 38 W HA 0.346 5.006 4.660 0.000 0.000 0.306 38 W C 0.275 176.796 176.519 0.003 0.000 1.216 38 W CA -0.869 56.483 57.345 0.012 0.000 1.237 38 W CB 0.538 29.973 29.460 -0.041 0.000 1.243 38 W HN 0.102 nan 8.180 nan 0.000 0.493 39 R N 2.885 123.502 120.500 0.195 0.000 2.827 39 R HA 0.216 4.556 4.340 0.000 0.000 0.269 39 R C 0.300 176.667 176.300 0.113 0.000 1.048 39 R CA -0.790 55.371 56.100 0.102 0.000 1.173 39 R CB 0.186 30.493 30.300 0.013 0.000 1.070 39 R HN 0.520 nan 8.270 nan 0.000 0.498 40 L N 0.704 121.971 121.223 0.075 0.000 3.742 40 L HA -0.225 4.115 4.340 0.000 0.000 0.431 40 L C 0.884 177.803 176.870 0.081 0.000 1.220 40 L CA 1.652 56.532 54.840 0.067 0.000 0.863 40 L CB -2.482 39.607 42.059 0.051 0.000 1.751 40 L HN 1.277 nan 8.230 nan 0.000 0.922 41 G N -0.550 108.309 108.800 0.099 0.000 2.341 41 G HA2 -0.005 3.955 3.960 0.000 0.000 0.292 41 G HA3 -0.005 3.955 3.960 0.000 0.000 0.292 41 G C 1.237 176.195 174.900 0.096 0.000 1.021 41 G CA 1.094 46.259 45.100 0.108 0.000 0.905 41 G HN 2.288 nan 8.290 nan 0.000 0.508 42 A N -2.406 120.472 122.820 0.097 0.000 3.132 42 A HA -0.305 4.015 4.320 0.000 0.000 0.266 42 A C 2.175 179.694 177.584 -0.109 0.000 1.216 42 A CA 2.563 54.577 52.037 -0.039 0.000 0.985 42 A CB -1.268 17.643 19.000 -0.147 0.000 1.102 42 A HN 0.849 nan 8.150 nan 0.000 0.833 43 K N -0.572 119.822 120.400 -0.011 0.000 1.985 43 K HA -0.075 4.245 4.320 0.000 0.000 0.210 43 K C -0.395 176.179 176.600 -0.045 0.000 1.047 43 K CA 1.844 58.124 56.287 -0.010 0.000 0.932 43 K CB -1.774 30.747 32.500 0.035 0.000 0.716 43 K HN 0.495 nan 8.250 nan 0.000 0.439 44 P HA -0.167 nan 4.420 nan 0.000 0.216 44 P C 1.278 178.569 177.300 -0.014 0.000 1.157 44 P CA 2.131 65.246 63.100 0.025 0.000 0.880 44 P CB -0.078 31.668 31.700 0.076 0.000 0.791 45 A N -0.575 122.200 122.820 -0.074 0.000 1.902 45 A HA -0.269 4.052 4.320 0.000 0.000 0.217 45 A C 2.244 179.591 177.584 -0.395 0.000 1.181 45 A CA 1.634 53.528 52.037 -0.238 0.000 0.623 45 A CB -1.333 17.251 19.000 -0.694 0.000 0.818 45 A HN 0.204 nan 8.150 nan 0.000 0.443 46 Q N -0.578 118.898 119.800 -0.540 0.000 2.096 46 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 46 Q C 2.201 177.970 176.000 -0.385 0.000 0.982 46 Q CA 1.795 57.134 55.803 -0.773 0.000 0.850 46 Q CB -0.209 28.208 28.738 -0.534 0.000 0.901 46 Q HN 0.708 nan 8.270 nan 0.000 0.422 47 K N 0.513 120.823 120.400 -0.149 0.000 1.991 47 K HA -0.209 4.111 4.320 0.000 0.000 0.212 47 K C 2.117 178.706 176.600 -0.018 0.000 1.049 47 K CA 1.248 57.516 56.287 -0.032 0.000 0.932 47 K CB -0.228 32.275 32.500 0.005 0.000 0.717 47 K HN 0.177 nan 8.250 nan 0.000 0.441 48 A N 1.000 123.814 122.820 -0.010 0.000 1.859 48 A HA -0.227 4.093 4.320 0.000 0.000 0.218 48 A C 2.012 179.583 177.584 -0.022 0.000 1.209 48 A CA 1.993 54.029 52.037 -0.002 0.000 0.639 48 A CB -1.209 17.803 19.000 0.020 0.000 0.835 48 A HN 0.391 nan 8.150 nan 0.000 0.450 49 F N -0.797 118.991 119.950 -0.270 0.000 2.087 49 F HA -0.236 4.291 4.527 0.000 0.000 0.299 49 F C 2.135 177.859 175.800 -0.127 0.000 1.100 49 F CA 1.912 59.753 58.000 -0.265 0.000 1.226 49 F CB -0.727 37.971 39.000 -0.504 0.000 0.983 49 F HN 0.264 nan 8.300 nan 0.000 0.479 50 L N 0.164 121.446 121.223 0.098 0.000 2.083 50 L HA -0.184 4.156 4.340 0.000 0.000 0.209 50 L C 2.128 179.049 176.870 0.083 0.000 1.083 50 L CA 1.771 56.705 54.840 0.156 0.000 0.752 50 L CB -0.787 41.385 42.059 0.188 0.000 0.899 50 L HN 0.172 nan 8.230 nan 0.000 0.433 51 E N -0.763 119.462 120.200 0.041 0.000 2.031 51 E HA -0.214 4.136 4.350 0.000 0.000 0.193 51 E C 2.219 178.825 176.600 0.011 0.000 0.994 51 E CA 1.824 58.238 56.400 0.022 0.000 0.800 51 E CB -0.457 29.248 29.700 0.008 0.000 0.752 51 E HN 0.529 nan 8.360 nan 0.000 0.447 52 V N -0.309 119.590 119.914 -0.025 0.000 2.688 52 V HA -0.177 3.943 4.120 0.000 0.000 0.256 52 V C 2.094 178.192 176.094 0.007 0.000 1.084 52 V CA 1.842 64.122 62.300 -0.033 0.000 1.103 52 V CB -0.593 31.158 31.823 -0.119 0.000 0.688 52 V HN 0.226 nan 8.190 nan 0.000 0.480 53 A N 0.234 123.071 122.820 0.028 0.000 1.897 53 A HA -0.167 4.153 4.320 0.000 0.000 0.215 53 A C 2.333 179.946 177.584 0.048 0.000 1.181 53 A CA 1.620 53.690 52.037 0.055 0.000 0.620 53 A CB -0.628 18.431 19.000 0.100 0.000 0.821 53 A HN 0.706 nan 8.150 nan 0.000 0.443 54 E N -0.089 120.138 120.200 0.044 0.000 2.208 54 E HA -0.046 4.304 4.350 0.000 0.000 0.193 54 E C 1.994 178.610 176.600 0.027 0.000 0.988 54 E CA 0.758 57.177 56.400 0.031 0.000 0.828 54 E CB -0.172 29.543 29.700 0.026 0.000 0.763 54 E HN 0.536 nan 8.360 nan 0.000 0.478 55 A N 1.398 124.246 122.820 0.048 0.000 1.873 55 A HA -0.134 4.187 4.320 0.000 0.000 0.215 55 A C 2.061 179.744 177.584 0.165 0.000 1.186 55 A CA 1.019 53.107 52.037 0.084 0.000 0.616 55 A CB -0.373 18.683 19.000 0.093 0.000 0.823 55 A HN 0.280 nan 8.150 nan 0.000 0.442 56 I N 0.647 121.314 120.570 0.160 0.000 2.179 56 I HA -0.195 3.975 4.170 0.000 0.000 0.242 56 I C 2.538 178.754 176.117 0.166 0.000 1.088 56 I CA 1.699 63.132 61.300 0.222 0.000 1.357 56 I CB -1.843 36.225 38.000 0.114 0.000 1.051 56 I HN 0.241 nan 8.210 nan 0.000 0.409 57 S N 1.117 116.857 115.700 0.066 0.000 2.406 57 S HA -0.287 4.183 4.470 0.000 0.000 0.242 57 S C 1.575 176.172 174.600 -0.005 0.000 1.079 57 S CA 2.192 60.410 58.200 0.031 0.000 1.133 57 S CB -0.791 62.423 63.200 0.024 0.000 1.005 57 S HN 0.746 nan 8.310 nan 0.000 0.443 58 E N -0.103 119.999 120.200 -0.164 0.000 2.461 58 E HA 0.026 4.376 4.350 0.000 0.000 0.196 58 E C 0.568 176.836 176.600 -0.553 0.000 1.129 58 E CA 0.474 56.657 56.400 -0.362 0.000 0.902 58 E CB -0.138 29.253 29.700 -0.516 0.000 0.963 58 E HN 0.560 nan 8.360 nan 0.000 0.503 59 F N 0.746 120.714 119.950 0.029 0.000 2.455 59 F HA 0.282 4.809 4.527 0.000 0.000 0.278 59 F C 0.410 176.217 175.800 0.011 0.000 0.887 59 F CA -0.131 57.880 58.000 0.017 0.000 1.104 59 F CB 0.586 39.590 39.000 0.006 0.000 0.949 59 F HN 0.074 nan 8.300 nan 0.000 0.750 60 E N 0.796 121.111 120.200 0.192 0.000 2.407 60 E HA 0.347 4.697 4.350 0.000 0.000 0.279 60 E C -3.118 173.486 176.600 0.007 0.000 1.012 60 E CA -2.331 54.116 56.400 0.077 0.000 0.800 60 E CB 2.471 32.213 29.700 0.069 0.000 1.276 60 E HN -0.258 nan 8.360 nan 0.000 0.452 61 P HA 0.061 nan 4.420 nan 0.000 0.270 61 P C -0.444 176.776 177.300 -0.132 0.000 1.223 61 P CA -0.271 62.761 63.100 -0.114 0.000 0.785 61 P CB 0.835 32.448 31.700 -0.144 0.000 0.923 62 V N 0.994 120.812 119.914 -0.161 0.000 2.789 62 V HA 0.302 4.423 4.120 0.000 0.000 0.311 62 V C 0.084 176.006 176.094 -0.287 0.000 1.073 62 V CA -0.482 61.703 62.300 -0.192 0.000 0.921 62 V CB 2.118 33.889 31.823 -0.087 0.000 1.009 62 V HN 0.463 nan 8.190 nan 0.000 0.426 63 S N 4.039 119.472 115.700 -0.446 0.000 2.516 63 S HA 0.416 4.886 4.470 0.000 0.000 0.268 63 S C -0.540 173.939 174.600 -0.202 0.000 1.251 63 S CA -0.282 57.605 58.200 -0.522 0.000 1.153 63 S CB 0.597 62.986 63.200 -1.352 0.000 1.009 63 S HN 0.555 nan 8.310 nan 0.000 0.479 64 L N 4.796 125.969 121.223 -0.082 0.000 2.334 64 L HA 0.365 4.705 4.340 0.000 0.000 0.286 64 L C -0.526 176.370 176.870 0.044 0.000 1.108 64 L CA -0.411 54.456 54.840 0.044 0.000 0.875 64 L CB -0.806 41.283 42.059 0.050 0.000 1.246 64 L HN 0.593 nan 8.230 nan 0.000 0.439 65 C N 5.189 124.580 119.300 0.152 0.000 2.464 65 C HA 0.587 5.047 4.460 0.000 0.000 0.370 65 C C 0.467 175.528 174.990 0.119 0.000 1.267 65 C CA -1.037 58.072 59.018 0.152 0.000 1.781 65 C CB -0.656 27.234 27.740 0.250 0.000 2.431 65 C HN 0.661 nan 8.230 nan 0.000 0.556 66 V N 2.415 122.330 119.914 0.001 0.000 2.823 66 V HA 0.719 4.839 4.120 0.000 0.000 0.312 66 V C -3.005 173.079 176.094 -0.016 0.000 1.072 66 V CA -2.526 59.744 62.300 -0.051 0.000 0.937 66 V CB 1.806 33.344 31.823 -0.474 0.000 1.013 66 V HN 0.590 nan 8.190 nan 0.000 0.430 67 P HA 0.256 nan 4.420 nan 0.000 0.267 67 P C -2.229 175.042 177.300 -0.047 0.000 1.200 67 P CA -0.878 62.185 63.100 -0.062 0.000 0.772 67 P CB 0.132 31.713 31.700 -0.198 0.000 0.855 68 P HA -0.194 nan 4.420 nan 0.000 0.216 68 P C 1.323 178.587 177.300 -0.060 0.000 1.154 68 P CA 1.509 64.578 63.100 -0.052 0.000 0.865 68 P CB -0.263 31.377 31.700 -0.100 0.000 0.789 69 L N -1.706 119.449 121.223 -0.114 0.000 2.042 69 L HA -0.211 4.129 4.340 0.000 0.000 0.210 69 L C 2.048 178.874 176.870 -0.074 0.000 1.076 69 L CA 1.595 56.370 54.840 -0.109 0.000 0.749 69 L CB -0.780 41.175 42.059 -0.172 0.000 0.893 69 L HN -0.052 nan 8.230 nan 0.000 0.432 70 Q N -2.298 117.444 119.800 -0.096 0.000 2.319 70 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 70 Q C 1.352 177.199 176.000 -0.254 0.000 0.896 70 Q CA 0.080 55.807 55.803 -0.127 0.000 0.942 70 Q CB -0.087 28.597 28.738 -0.090 0.000 1.083 70 Q HN 0.347 nan 8.270 nan 0.000 0.510 71 Y N 1.833 121.964 120.300 -0.281 0.000 2.036 71 Y HA -0.304 4.247 4.550 0.000 0.000 0.273 71 Y C 1.758 177.506 175.900 -0.254 0.000 1.135 71 Y CA 2.160 60.089 58.100 -0.285 0.000 1.106 71 Y CB 0.036 38.383 38.460 -0.189 0.000 0.976 71 Y HN 0.130 nan 8.280 nan 0.000 0.483 72 E N -0.011 120.308 120.200 0.198 0.000 2.187 72 E HA -0.305 4.045 4.350 0.000 0.000 0.199 72 E C 2.100 178.664 176.600 -0.059 0.000 1.004 72 E CA 1.379 57.838 56.400 0.098 0.000 0.813 72 E CB -0.354 29.377 29.700 0.051 0.000 0.736 72 E HN 0.614 nan 8.360 nan 0.000 0.468 73 N N -0.133 118.494 118.700 -0.122 0.000 2.051 73 N HA -0.162 4.578 4.740 0.000 0.000 0.192 73 N C 1.988 177.342 175.510 -0.259 0.000 1.049 73 N CA 1.024 53.992 53.050 -0.136 0.000 0.845 73 N CB -0.098 38.339 38.487 -0.084 0.000 1.031 73 N HN 0.114 nan 8.380 nan 0.000 0.425 74 A N 1.283 123.758 122.820 -0.576 0.000 1.971 74 A HA -0.201 4.119 4.320 0.000 0.000 0.222 74 A C 2.117 179.431 177.584 -0.450 0.000 1.182 74 A CA 1.321 52.872 52.037 -0.811 0.000 0.649 74 A CB -0.861 17.292 19.000 -1.412 0.000 0.818 74 A HN 0.456 nan 8.150 nan 0.000 0.458 75 L N -0.690 120.285 121.223 -0.414 0.000 2.056 75 L HA 0.014 4.354 4.340 0.000 0.000 0.207 75 L C 2.740 179.526 176.870 -0.139 0.000 1.078 75 L CA 2.044 56.722 54.840 -0.270 0.000 0.749 75 L CB -0.838 41.092 42.059 -0.215 0.000 0.901 75 L HN 0.361 nan 8.230 nan 0.000 0.433 76 A N -0.084 122.671 122.820 -0.107 0.000 1.859 76 A HA -0.278 4.043 4.320 0.000 0.000 0.217 76 A C 2.412 179.975 177.584 -0.035 0.000 1.198 76 A CA 2.219 54.226 52.037 -0.051 0.000 0.629 76 A CB -0.678 18.303 19.000 -0.033 0.000 0.830 76 A HN 0.493 nan 8.150 nan 0.000 0.446 77 R N -0.904 119.579 120.500 -0.028 0.000 2.105 77 R HA -0.076 4.264 4.340 0.000 0.000 0.239 77 R C 1.985 178.291 176.300 0.010 0.000 1.135 77 R CA 1.386 57.495 56.100 0.015 0.000 0.967 77 R CB -0.538 29.805 30.300 0.071 0.000 0.861 77 R HN 0.402 nan 8.270 nan 0.000 0.442 78 V N 0.249 120.148 119.914 -0.025 0.000 2.453 78 V HA -0.180 3.940 4.120 0.000 0.000 0.247 78 V C 1.845 177.927 176.094 -0.020 0.000 1.048 78 V CA 1.807 64.095 62.300 -0.020 0.000 1.049 78 V CB -0.178 31.608 31.823 -0.062 0.000 0.672 78 V HN 0.274 nan 8.190 nan 0.000 0.457 79 S N -0.584 115.097 115.700 -0.031 0.000 2.547 79 S HA -0.145 4.326 4.470 0.000 0.000 0.235 79 S C 1.887 176.482 174.600 -0.008 0.000 0.980 79 S CA 0.919 59.107 58.200 -0.020 0.000 0.941 79 S CB -0.184 63.001 63.200 -0.024 0.000 0.763 79 S HN 0.669 nan 8.310 nan 0.000 0.532 80 E N 1.726 121.924 120.200 -0.003 0.000 2.102 80 E HA 0.042 4.392 4.350 0.000 0.000 0.190 80 E C 1.322 177.925 176.600 0.005 0.000 0.971 80 E CA 0.428 56.830 56.400 0.003 0.000 0.821 80 E CB -0.113 29.593 29.700 0.010 0.000 0.777 80 E HN 0.452 nan 8.360 nan 0.000 0.460 81 L N 1.204 122.433 121.223 0.009 0.000 2.834 81 L HA 0.035 4.375 4.340 0.000 0.000 0.252 81 L C 0.991 177.863 176.870 0.005 0.000 1.152 81 L CA 0.516 55.362 54.840 0.009 0.000 0.898 81 L CB -0.996 41.073 42.059 0.016 0.000 1.078 81 L HN 0.245 nan 8.230 nan 0.000 0.439 82 G N 0.568 109.369 108.800 0.003 0.000 2.359 82 G HA2 -0.271 3.690 3.960 0.000 0.000 0.298 82 G HA3 -0.271 3.690 3.960 0.000 0.000 0.298 82 G C 0.404 175.315 174.900 0.017 0.000 1.030 82 G CA 0.255 45.357 45.100 0.002 0.000 1.149 82 G HN 0.395 nan 8.290 nan 0.000 0.512 83 S N -0.741 114.971 115.700 0.021 0.000 2.525 83 S HA 0.196 4.666 4.470 0.000 0.000 0.282 83 S C 1.044 175.703 174.600 0.098 0.000 1.324 83 S CA 1.193 59.414 58.200 0.035 0.000 1.025 83 S CB 0.938 64.142 63.200 0.006 0.000 0.820 83 S HN 1.189 nan 8.310 nan 0.000 0.514 84 H N 0.675 119.723 119.070 -0.036 0.000 3.337 84 H HA 0.145 4.701 4.556 0.000 0.000 0.222 84 H C -0.209 175.095 175.328 -0.039 0.000 0.942 84 H CA 0.503 56.529 56.048 -0.036 0.000 1.006 84 H CB 0.293 30.030 29.762 -0.040 0.000 1.252 84 H HN 0.617 nan 8.280 nan 0.000 0.624 85 N N 1.165 119.766 118.700 -0.165 0.000 2.581 85 N HA 0.159 4.899 4.740 0.000 0.000 0.274 85 N C -1.207 174.223 175.510 -0.132 0.000 1.629 85 N CA -0.077 52.838 53.050 -0.226 0.000 0.884 85 N CB -0.114 38.182 38.487 -0.318 0.000 1.423 85 N HN 0.234 nan 8.380 nan 0.000 0.507 86 I N 1.572 122.083 120.570 -0.099 0.000 2.476 86 I HA 0.319 4.490 4.170 0.000 0.000 0.281 86 I C -0.422 175.634 176.117 -0.103 0.000 1.040 86 I CA -0.741 60.503 61.300 -0.092 0.000 1.094 86 I CB 1.486 39.454 38.000 -0.053 0.000 1.219 86 I HN 0.102 nan 8.210 nan 0.000 0.450 87 R N 5.676 126.101 120.500 -0.126 0.000 2.295 87 R HA 0.685 5.025 4.340 0.000 0.000 0.324 87 R C -1.274 174.947 176.300 -0.131 0.000 0.968 87 R CA -0.717 55.316 56.100 -0.113 0.000 0.837 87 R CB 1.397 31.637 30.300 -0.100 0.000 1.133 87 R HN 0.338 nan 8.270 nan 0.000 0.450 88 I N 5.924 126.392 120.570 -0.170 0.000 2.294 88 I HA 0.124 4.294 4.170 0.000 0.000 0.295 88 I C 0.412 176.437 176.117 -0.153 0.000 1.098 88 I CA -0.568 60.567 61.300 -0.274 0.000 1.277 88 I CB 0.750 38.401 38.000 -0.582 0.000 1.434 88 I HN 0.594 nan 8.210 nan 0.000 0.498 89 I N 3.605 124.166 120.570 -0.015 0.000 2.428 89 I HA 0.493 4.663 4.170 0.000 0.000 0.296 89 I C 0.243 176.484 176.117 0.206 0.000 0.985 89 I CA -0.485 60.902 61.300 0.146 0.000 1.260 89 I CB 1.060 39.154 38.000 0.158 0.000 1.389 89 I HN 0.634 nan 8.210 nan 0.000 0.484 93 N N -1.407 117.392 118.700 0.165 0.000 3.355 93 N HA 0.410 5.150 4.740 0.000 0.000 0.238 93 N C -0.792 174.959 175.510 0.401 0.000 1.466 93 N CA -0.728 52.482 53.050 0.267 0.000 0.882 93 N CB 0.434 39.095 38.487 0.290 0.000 1.406 93 N HN 0.485 nan 8.380 nan 0.000 0.500 94 D N -1.310 119.297 120.400 0.345 0.000 2.324 94 D HA 0.142 4.782 4.640 0.000 0.000 0.212 94 D C -0.740 175.610 176.300 0.083 0.000 0.984 94 D CA 1.092 55.235 54.000 0.238 0.000 0.885 94 D CB 0.263 41.127 40.800 0.106 0.000 0.996 94 D HN 0.495 nan 8.370 nan 0.000 0.505 95 D N -1.320 119.234 120.400 0.257 0.000 2.648 95 D HA 0.338 4.978 4.640 0.000 0.000 0.244 95 D C -1.520 174.978 176.300 0.331 0.000 1.244 95 D CA -0.526 53.658 54.000 0.308 0.000 0.772 95 D CB 1.972 43.160 40.800 0.646 0.000 1.379 95 D HN -0.140 nan 8.370 nan 0.000 0.428 96 A N 1.884 124.724 122.820 0.033 0.000 2.621 96 A HA 0.480 4.800 4.320 0.000 0.000 0.329 96 A C -1.000 176.397 177.584 -0.312 0.000 1.458 96 A CA -0.380 51.598 52.037 -0.099 0.000 1.052 96 A CB -0.489 18.329 19.000 -0.303 0.000 1.142 96 A HN 0.420 nan 8.150 nan 0.000 0.523 97 W N 2.609 124.131 121.300 0.370 0.000 1.375 97 W HA 0.293 4.953 4.660 0.000 0.000 0.310 97 W C 0.584 177.222 176.519 0.198 0.000 0.887 97 W CA -0.422 57.131 57.345 0.346 0.000 1.672 97 W CB 0.275 30.036 29.460 0.501 0.000 1.824 97 W HN 0.625 nan 8.180 nan 0.000 0.448 98 I N 1.157 121.901 120.570 0.290 0.000 2.953 98 I HA -0.276 3.894 4.170 0.000 0.000 0.271 98 I C 2.477 178.673 176.117 0.131 0.000 1.286 98 I CA 1.251 62.658 61.300 0.178 0.000 1.449 98 I CB 0.085 38.206 38.000 0.201 0.000 1.086 98 I HN 0.178 nan 8.210 nan 0.000 0.483 99 R N 0.786 121.390 120.500 0.173 0.000 2.090 99 R HA -0.141 4.199 4.340 0.000 0.000 0.228 99 R C 1.446 177.773 176.300 0.045 0.000 1.110 99 R CA 1.899 58.039 56.100 0.067 0.000 0.973 99 R CB -0.082 30.242 30.300 0.041 0.000 0.869 99 R HN 0.314 nan 8.270 nan 0.000 0.440 100 D N -1.460 119.007 120.400 0.113 0.000 2.323 100 D HA 0.005 4.645 4.640 0.000 0.000 0.218 100 D C 0.759 176.882 176.300 -0.295 0.000 0.973 100 D CA 1.068 55.085 54.000 0.028 0.000 0.890 100 D CB 0.202 41.201 40.800 0.331 0.000 1.011 100 D HN 0.437 nan 8.370 nan 0.000 0.499 101 C N 0.247 119.254 119.300 -0.488 0.000 2.469 101 C HA 0.843 5.303 4.460 0.000 0.000 0.298 101 C C 0.919 175.756 174.990 -0.254 0.000 1.436 101 C CA -0.820 57.792 59.018 -0.677 0.000 1.783 101 C CB -0.617 26.418 27.740 -1.176 0.000 2.726 101 C HN 0.078 nan 8.230 nan 0.000 0.541 102 G N 0.955 109.673 108.800 -0.136 0.000 2.932 102 G HA2 0.836 4.796 3.960 0.000 0.000 0.283 102 G HA3 0.836 4.796 3.960 0.000 0.000 0.283 102 G C -3.078 171.738 174.900 -0.140 0.000 1.336 102 G CA -1.348 43.684 45.100 -0.113 0.000 1.056 102 G HN 0.241 nan 8.290 nan 0.000 0.522 103 P HA 0.270 nan 4.420 nan 0.000 0.284 103 P C -0.586 176.490 177.300 -0.373 0.000 1.253 103 P CA -0.104 62.743 63.100 -0.421 0.000 0.800 103 P CB 1.561 32.809 31.700 -0.753 0.000 0.961 104 T N 3.908 118.342 114.554 -0.200 0.000 3.281 104 T HA 0.288 4.638 4.350 0.000 0.000 0.359 104 T C 0.266 174.931 174.700 -0.058 0.000 1.459 104 T CA -0.126 61.983 62.100 0.015 0.000 1.114 104 T CB -1.246 67.859 68.868 0.396 0.000 1.162 104 T HN 0.137 nan 8.240 nan 0.000 0.665 105 F N 2.547 122.528 119.950 0.052 0.000 2.646 105 F HA 0.141 4.668 4.527 0.000 0.000 0.363 105 F C 0.695 176.548 175.800 0.087 0.000 1.143 105 F CA -0.015 58.020 58.000 0.058 0.000 1.356 105 F CB 0.173 39.212 39.000 0.066 0.000 1.055 105 F HN 0.284 nan 8.300 nan 0.000 0.606 106 L N 3.705 125.128 121.223 0.334 0.000 2.436 106 L HA 0.611 4.951 4.340 0.000 0.000 0.268 106 L C -0.791 176.297 176.870 0.363 0.000 0.974 106 L CA -0.917 54.097 54.840 0.290 0.000 0.826 106 L CB 1.808 44.022 42.059 0.258 0.000 1.291 106 L HN 0.382 nan 8.230 nan 0.000 0.406 107 V N 2.631 122.674 119.914 0.214 0.000 2.732 107 V HA 0.427 4.547 4.120 0.000 0.000 0.310 107 V C 0.227 176.232 176.094 -0.149 0.000 1.053 107 V CA -0.295 62.060 62.300 0.092 0.000 0.957 107 V CB 1.972 33.820 31.823 0.042 0.000 1.018 107 V HN 0.997 nan 8.190 nan 0.000 0.452 108 N N 2.090 120.519 118.700 -0.452 0.000 2.205 108 N HA 0.088 4.828 4.740 0.000 0.000 0.201 108 N C 0.185 175.487 175.510 -0.347 0.000 1.128 108 N CA 0.687 53.283 53.050 -0.756 0.000 0.867 108 N CB 0.180 37.712 38.487 -1.592 0.000 0.996 108 N HN 0.762 nan 8.380 nan 0.000 0.503 109 D N -0.136 120.146 120.400 -0.196 0.000 3.006 109 D HA -0.146 4.494 4.640 0.000 0.000 0.205 109 D C -0.444 175.801 176.300 -0.091 0.000 1.075 109 D CA 0.846 54.782 54.000 -0.106 0.000 1.000 109 D CB -1.328 39.420 40.800 -0.086 0.000 1.097 109 D HN 0.519 nan 8.370 nan 0.000 0.426 110 K N -0.093 120.236 120.400 -0.120 0.000 2.758 110 K HA 0.476 4.796 4.320 0.000 0.000 0.208 110 K C 1.305 177.886 176.600 -0.032 0.000 1.091 110 K CA 0.298 56.542 56.287 -0.070 0.000 1.059 110 K CB 1.203 33.656 32.500 -0.079 0.000 0.801 110 K HN 0.179 nan 8.250 nan 0.000 0.470 111 G N 0.939 109.727 108.800 -0.021 0.000 2.454 111 G HA2 -0.322 3.638 3.960 0.000 0.000 0.225 111 G HA3 -0.322 3.638 3.960 0.000 0.000 0.225 111 G C 0.013 174.940 174.900 0.044 0.000 1.138 111 G CA 0.233 45.341 45.100 0.013 0.000 0.667 111 G HN 0.469 nan 8.290 nan 0.000 0.512 112 D N 0.449 120.888 120.400 0.066 0.000 2.363 112 D HA 0.583 5.223 4.640 0.000 0.000 0.240 112 D C 0.090 176.522 176.300 0.220 0.000 1.236 112 D CA 0.475 54.575 54.000 0.167 0.000 0.927 112 D CB 1.263 42.243 40.800 0.299 0.000 1.150 112 D HN 0.631 nan 8.370 nan 0.000 0.458 113 L N -0.329 121.086 121.223 0.320 0.000 2.526 113 L HA 0.553 4.893 4.340 0.000 0.000 0.263 113 L C -1.717 175.367 176.870 0.356 0.000 0.943 113 L CA -0.436 54.612 54.840 0.346 0.000 0.859 113 L CB 1.705 43.889 42.059 0.208 0.000 1.313 113 L HN 0.438 nan 8.230 nan 0.000 0.406 114 R N 3.068 123.800 120.500 0.386 0.000 2.566 114 R HA 0.910 5.250 4.340 0.000 0.000 0.271 114 R C -1.164 175.246 176.300 0.183 0.000 1.071 114 R CA -0.152 56.056 56.100 0.181 0.000 0.915 114 R CB 2.144 32.389 30.300 -0.092 0.000 1.228 114 R HN 0.894 nan 8.270 nan 0.000 0.449 115 A N 1.495 124.349 122.820 0.057 0.000 2.284 115 A HA 0.809 5.129 4.320 0.000 0.000 0.317 115 A C -1.131 176.370 177.584 -0.138 0.000 1.120 115 A CA -0.681 51.293 52.037 -0.105 0.000 0.900 115 A CB 1.757 20.477 19.000 -0.467 0.000 1.319 115 A HN 0.412 nan 8.150 nan 0.000 0.494 116 V N 0.635 120.360 119.914 -0.315 0.000 2.443 116 V HA 0.519 4.639 4.120 0.000 0.000 0.293 116 V C -1.529 174.109 176.094 -0.760 0.000 1.021 116 V CA -0.480 61.491 62.300 -0.547 0.000 0.848 116 V CB 1.393 32.709 31.823 -0.844 0.000 0.998 116 V HN 0.931 nan 8.190 nan 0.000 0.424 117 D N 7.370 127.430 120.400 -0.566 0.000 2.411 117 D HA 0.325 4.965 4.640 0.000 0.000 0.225 117 D C -0.173 175.904 176.300 -0.371 0.000 1.156 117 D CA -0.108 53.654 54.000 -0.397 0.000 0.874 117 D CB 0.339 41.000 40.800 -0.232 0.000 1.034 117 D HN 0.519 nan 8.370 nan 0.000 0.502 118 W N 1.880 123.120 121.300 -0.099 0.000 1.833 118 W HA 0.335 4.995 4.660 0.000 0.000 0.390 118 W C 0.835 177.320 176.519 -0.057 0.000 1.680 118 W CA -0.723 56.572 57.345 -0.083 0.000 1.828 118 W CB 0.274 29.668 29.460 -0.111 0.000 1.357 118 W HN 0.164 nan 8.180 nan 0.000 0.720 119 E N 0.820 121.142 120.200 0.203 0.000 2.174 119 E HA 0.208 4.558 4.350 0.000 0.000 0.282 119 E C -1.570 175.070 176.600 0.067 0.000 0.992 119 E CA -0.843 55.623 56.400 0.111 0.000 0.803 119 E CB 1.297 31.046 29.700 0.080 0.000 1.090 119 E HN 0.135 nan 8.360 nan 0.000 0.396 120 F N 3.710 123.575 119.950 -0.142 0.000 2.411 120 F HA 0.214 4.741 4.527 0.000 0.000 0.352 120 F C 0.586 175.998 175.800 -0.647 0.000 1.123 120 F CA -1.062 56.729 58.000 -0.348 0.000 1.044 120 F CB 0.572 39.411 39.000 -0.267 0.000 1.135 120 F HN 0.390 nan 8.300 nan 0.000 0.461 121 N N 3.988 121.847 118.700 -1.401 0.000 2.282 121 N HA 0.409 5.149 4.740 0.000 0.000 0.240 121 N C -0.064 174.076 175.510 -2.284 0.000 1.182 121 N CA 0.056 51.947 53.050 -1.932 0.000 0.874 121 N CB 0.689 38.556 38.487 -1.034 0.000 1.126 121 N HN 0.742 nan 8.380 nan 0.000 0.516 122 A N 0.754 121.924 122.820 -2.750 0.000 2.734 122 A HA -0.173 4.147 4.320 0.000 0.000 0.296 122 A C 0.449 177.284 177.584 -1.249 0.000 1.474 122 A CA 0.463 51.197 52.037 -2.171 0.000 0.735 122 A CB -2.554 15.633 19.000 -1.354 0.000 1.062 122 A HN 0.640 nan 8.150 nan 0.000 0.463 123 W N -2.914 117.925 121.300 -0.769 0.000 6.170 123 W HA -0.161 4.499 4.660 0.000 0.000 0.394 123 W C 1.153 177.401 176.519 -0.453 0.000 1.480 123 W CA 1.286 58.331 57.345 -0.501 0.000 1.027 123 W CB -2.240 26.947 29.460 -0.456 0.000 2.638 123 W HN 2.404 nan 8.180 nan 0.000 1.547 124 G N -2.463 106.104 108.800 -0.388 0.000 3.288 124 G HA2 0.332 4.292 3.960 0.000 0.000 0.219 124 G HA3 0.332 4.292 3.960 0.000 0.000 0.219 124 G C 0.974 175.719 174.900 -0.258 0.000 0.944 124 G CA 0.617 45.565 45.100 -0.254 0.000 0.854 124 G HN 1.336 nan 8.290 nan 0.000 0.632 125 G N 0.493 108.982 108.800 -0.518 0.000 2.651 125 G HA2 -0.329 3.631 3.960 0.000 0.000 0.315 125 G HA3 -0.329 3.631 3.960 0.000 0.000 0.315 125 G C 1.220 176.166 174.900 0.077 0.000 1.258 125 G CA 1.140 45.972 45.100 -0.447 0.000 1.002 125 G HN 1.116 nan 8.290 nan 0.000 0.551 126 L N 0.110 121.483 121.223 0.250 0.000 2.354 126 L HA 0.221 4.561 4.340 0.000 0.000 0.212 126 L C 2.922 179.862 176.870 0.117 0.000 1.091 126 L CA 0.931 55.926 54.840 0.258 0.000 0.828 126 L CB -0.174 42.033 42.059 0.246 0.000 0.973 126 L HN 0.472 nan 8.230 nan 0.000 0.461 127 V N -0.600 119.360 119.914 0.076 0.000 2.667 127 V HA -0.179 3.941 4.120 0.000 0.000 0.252 127 V C 0.938 177.053 176.094 0.034 0.000 1.065 127 V CA 2.505 64.835 62.300 0.050 0.000 1.083 127 V CB 0.176 32.029 31.823 0.049 0.000 0.692 127 V HN 0.580 nan 8.190 nan 0.000 0.468 128 D N -1.374 119.026 120.400 0.000 0.000 2.619 128 D HA 0.226 4.866 4.640 0.000 0.000 0.300 128 D C 0.771 177.024 176.300 -0.077 0.000 1.502 128 D CA 0.584 54.568 54.000 -0.028 0.000 0.865 128 D CB 0.098 40.878 40.800 -0.034 0.000 1.343 128 D HN 0.525 nan 8.370 nan 0.000 0.447 129 G N 0.310 109.056 108.800 -0.090 0.000 2.732 129 G HA2 0.232 4.192 3.960 0.000 0.000 0.244 129 G HA3 0.232 4.192 3.960 0.000 0.000 0.244 129 G C 0.671 175.519 174.900 -0.088 0.000 1.226 129 G CA -0.275 44.727 45.100 -0.164 0.000 0.860 129 G HN 0.151 nan 8.290 nan 0.000 0.583 130 L N -0.420 120.703 121.223 -0.168 0.000 2.477 130 L HA 0.289 4.629 4.340 0.000 0.000 0.220 130 L C 0.014 176.909 176.870 0.043 0.000 1.106 130 L CA 0.685 55.466 54.840 -0.098 0.000 0.851 130 L CB -0.769 41.232 42.059 -0.096 0.000 0.994 130 L HN 0.655 nan 8.230 nan 0.000 0.462 131 Y N -6.570 113.854 120.300 0.206 0.000 2.604 131 Y HA 0.331 4.882 4.550 0.000 0.000 0.331 131 Y C 0.184 176.299 175.900 0.359 0.000 1.158 131 Y CA -2.188 56.057 58.100 0.241 0.000 1.056 131 Y CB -0.106 38.485 38.460 0.220 0.000 1.330 131 Y HN -0.123 nan 8.280 nan 0.000 0.457 132 F N 2.869 123.075 119.950 0.427 0.000 2.044 132 F HA 0.441 4.968 4.527 0.000 0.000 0.287 132 F C -1.780 174.181 175.800 0.270 0.000 1.155 132 F CA -0.434 57.764 58.000 0.331 0.000 1.152 132 F CB -1.070 38.006 39.000 0.128 0.000 1.013 132 F HN 0.378 nan 8.300 nan 0.000 0.478 133 P HA -0.105 nan 4.420 nan 0.000 0.255 133 P C -0.954 176.306 177.300 -0.067 0.000 1.173 133 P CA 0.902 63.685 63.100 -0.528 0.000 0.780 133 P CB -0.581 31.033 31.700 -0.143 0.000 0.758 134 W N 4.328 125.537 121.300 -0.151 0.000 2.284 134 W HA 0.204 4.864 4.660 0.000 0.000 0.334 134 W C 0.824 177.377 176.519 0.057 0.000 0.917 134 W CA -0.332 57.059 57.345 0.077 0.000 1.621 134 W CB -0.876 28.606 29.460 0.038 0.000 1.129 134 W HN 0.173 nan 8.180 nan 0.000 0.528 135 D N 0.730 121.072 120.400 -0.097 0.000 2.221 135 D HA -0.254 4.386 4.640 0.000 0.000 0.204 135 D C 1.365 177.722 176.300 0.096 0.000 0.982 135 D CA 1.344 55.323 54.000 -0.035 0.000 0.857 135 D CB -0.324 40.382 40.800 -0.158 0.000 0.934 135 D HN 0.227 nan 8.370 nan 0.000 0.475 136 Q N 0.488 120.362 119.800 0.123 0.000 2.137 136 Q HA -0.056 4.285 4.340 0.000 0.000 0.198 136 Q C 1.669 177.776 176.000 0.178 0.000 0.960 136 Q CA 0.887 56.769 55.803 0.132 0.000 0.847 136 Q CB -0.158 28.659 28.738 0.132 0.000 0.915 136 Q HN 0.443 nan 8.270 nan 0.000 0.448 137 D N 0.907 121.472 120.400 0.275 0.000 2.077 137 D HA -0.089 4.551 4.640 0.000 0.000 0.196 137 D C 1.696 178.102 176.300 0.178 0.000 0.986 137 D CA 1.510 55.661 54.000 0.252 0.000 0.829 137 D CB -0.284 40.773 40.800 0.429 0.000 0.983 137 D HN 0.198 nan 8.370 nan 0.000 0.453 138 A N 0.558 123.567 122.820 0.316 0.000 2.148 138 A HA -0.167 4.153 4.320 0.000 0.000 0.222 138 A C 2.256 179.906 177.584 0.110 0.000 1.161 138 A CA 1.038 53.220 52.037 0.242 0.000 0.662 138 A CB -0.695 18.501 19.000 0.327 0.000 0.799 138 A HN 0.256 nan 8.150 nan 0.000 0.466 139 L N -1.301 119.976 121.223 0.090 0.000 2.416 139 L HA -0.038 4.302 4.340 0.000 0.000 0.216 139 L C 2.286 179.159 176.870 0.006 0.000 1.098 139 L CA 0.214 55.078 54.840 0.039 0.000 0.840 139 L CB -0.265 41.819 42.059 0.042 0.000 0.981 139 L HN 0.220 nan 8.230 nan 0.000 0.462 140 V N 0.809 120.731 119.914 0.013 0.000 2.231 140 V HA -0.394 3.726 4.120 0.000 0.000 0.250 140 V C 2.870 178.913 176.094 -0.085 0.000 1.058 140 V CA 2.110 64.402 62.300 -0.013 0.000 1.022 140 V CB -1.196 30.629 31.823 0.005 0.000 0.640 140 V HN 0.513 nan 8.190 nan 0.000 0.445 141 A N 0.222 122.978 122.820 -0.108 0.000 1.909 141 A HA -0.401 3.919 4.320 0.000 0.000 0.221 141 A C 2.308 179.781 177.584 -0.185 0.000 1.223 141 A CA 3.087 55.020 52.037 -0.175 0.000 0.658 141 A CB -0.698 18.214 19.000 -0.147 0.000 0.831 141 A HN 0.512 nan 8.150 nan 0.000 0.462 142 R N -0.047 120.380 120.500 -0.122 0.000 2.070 142 R HA -0.091 4.249 4.340 0.000 0.000 0.233 142 R C 2.158 178.397 176.300 -0.101 0.000 1.137 142 R CA 2.193 58.228 56.100 -0.108 0.000 0.945 142 R CB -0.440 29.820 30.300 -0.068 0.000 0.845 142 R HN 0.620 nan 8.270 nan 0.000 0.430 143 K N -0.395 119.961 120.400 -0.073 0.000 2.074 143 K HA -0.163 4.157 4.320 0.000 0.000 0.209 143 K C 2.003 178.555 176.600 -0.080 0.000 1.048 143 K CA 1.721 57.979 56.287 -0.048 0.000 0.926 143 K CB -0.576 31.918 32.500 -0.011 0.000 0.713 143 K HN 0.176 nan 8.250 nan 0.000 0.444 144 V N 0.948 120.753 119.914 -0.181 0.000 2.453 144 V HA -0.231 3.889 4.120 0.000 0.000 0.247 144 V C 2.090 178.009 176.094 -0.292 0.000 1.048 144 V CA 1.602 63.675 62.300 -0.378 0.000 1.049 144 V CB -0.324 31.035 31.823 -0.773 0.000 0.672 144 V HN 0.431 nan 8.190 nan 0.000 0.457 145 C N 0.071 119.238 119.300 -0.221 0.000 2.429 145 C HA -0.085 4.375 4.460 0.000 0.000 0.277 145 C C 2.643 177.610 174.990 -0.039 0.000 1.262 145 C CA 1.084 60.029 59.018 -0.122 0.000 1.733 145 C CB -1.069 26.582 27.740 -0.148 0.000 2.010 145 C HN 0.639 nan 8.230 nan 0.000 0.483 146 E N 1.170 121.344 120.200 -0.043 0.000 2.017 146 E HA -0.160 4.190 4.350 0.000 0.000 0.193 146 E C 1.984 178.603 176.600 0.033 0.000 0.997 146 E CA 1.558 57.954 56.400 -0.007 0.000 0.804 146 E CB -0.613 29.080 29.700 -0.011 0.000 0.757 146 E HN 0.804 nan 8.360 nan 0.000 0.448 147 I N -0.778 119.823 120.570 0.052 0.000 2.800 147 I HA -0.146 4.024 4.170 0.000 0.000 0.266 147 I C 1.778 177.989 176.117 0.156 0.000 1.249 147 I CA 1.408 62.775 61.300 0.112 0.000 1.458 147 I CB -0.132 37.971 38.000 0.172 0.000 1.093 147 I HN -0.087 nan 8.210 nan 0.000 0.466 148 E N 1.913 122.199 120.200 0.143 0.000 2.460 148 E HA 0.205 4.555 4.350 0.000 0.000 0.200 148 E C 1.245 177.921 176.600 0.126 0.000 1.011 148 E CA 0.594 57.107 56.400 0.189 0.000 0.912 148 E CB 0.214 30.055 29.700 0.235 0.000 0.953 148 E HN 0.556 nan 8.360 nan 0.000 0.494 149 G N 0.830 109.681 108.800 0.084 0.000 2.351 149 G HA2 -0.197 3.763 3.960 0.000 0.000 0.297 149 G HA3 -0.197 3.763 3.960 0.000 0.000 0.297 149 G C -0.379 174.561 174.900 0.067 0.000 1.054 149 G CA 0.507 45.644 45.100 0.061 0.000 1.123 149 G HN 0.532 nan 8.290 nan 0.000 0.512 150 V N 0.754 120.705 119.914 0.061 0.000 2.612 150 V HA 0.524 4.644 4.120 0.000 0.000 0.301 150 V C -0.314 175.785 176.094 0.008 0.000 1.059 150 V CA -1.094 61.250 62.300 0.073 0.000 0.886 150 V CB 1.616 33.540 31.823 0.168 0.000 1.007 150 V HN 0.345 nan 8.190 nan 0.000 0.426 151 D N 4.072 124.457 120.400 -0.026 0.000 2.368 151 D HA 0.485 5.125 4.640 0.000 0.000 0.240 151 D C 0.157 176.376 176.300 -0.134 0.000 1.169 151 D CA 0.532 54.469 54.000 -0.105 0.000 0.906 151 D CB 1.689 42.399 40.800 -0.150 0.000 1.187 151 D HN 0.912 nan 8.370 nan 0.000 0.435 152 S N -0.190 115.390 115.700 -0.199 0.000 2.588 152 S HA 0.527 4.997 4.470 0.000 0.000 0.275 152 S C -1.336 173.106 174.600 -0.262 0.000 1.130 152 S CA -0.950 57.146 58.200 -0.173 0.000 0.855 152 S CB 0.853 63.950 63.200 -0.171 0.000 1.116 152 S HN 0.275 nan 8.310 nan 0.000 0.472 153 Y N 0.787 120.943 120.300 -0.239 0.000 2.320 153 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 153 Y C 0.359 176.074 175.900 -0.307 0.000 1.055 153 Y CA -0.642 57.329 58.100 -0.214 0.000 1.143 153 Y CB 1.313 39.678 38.460 -0.157 0.000 1.193 153 Y HN 0.762 nan 8.280 nan 0.000 0.477 154 K N 1.428 121.764 120.400 -0.107 0.000 2.185 154 K HA 0.361 4.681 4.320 0.000 0.000 0.269 154 K C -0.326 176.160 176.600 -0.189 0.000 0.987 154 K CA -0.494 55.692 56.287 -0.169 0.000 0.865 154 K CB 0.785 33.227 32.500 -0.098 0.000 1.090 154 K HN 0.656 nan 8.250 nan 0.000 0.450 155 T N 1.789 116.176 114.554 -0.278 0.000 3.471 155 T HA 0.219 4.569 4.350 0.000 0.000 0.355 155 T C 0.088 174.830 174.700 0.070 0.000 1.775 155 T CA -0.812 61.145 62.100 -0.237 0.000 1.305 155 T CB -0.152 68.552 68.868 -0.274 0.000 1.171 155 T HN 0.588 nan 8.240 nan 0.000 0.776 156 K N 1.959 122.398 120.400 0.066 0.000 2.569 156 K HA -0.134 4.187 4.320 0.000 0.000 0.280 156 K C 0.176 176.881 176.600 0.175 0.000 0.984 156 K CA 0.709 57.056 56.287 0.101 0.000 1.064 156 K CB 0.003 32.547 32.500 0.074 0.000 0.866 156 K HN 0.557 nan 8.250 nan 0.000 0.492 157 D N 1.439 121.943 120.400 0.172 0.000 3.018 157 D HA -0.263 4.377 4.640 0.000 0.000 0.224 157 D C -0.798 175.754 176.300 0.419 0.000 1.185 157 D CA 1.175 55.314 54.000 0.230 0.000 0.858 157 D CB -0.810 40.053 40.800 0.104 0.000 1.112 157 D HN 0.363 nan 8.370 nan 0.000 0.415 158 F N 1.273 121.331 119.950 0.179 0.000 2.359 158 F HA 0.394 4.921 4.527 0.000 0.000 0.370 158 F C -0.407 175.483 175.800 0.151 0.000 1.077 158 F CA -1.034 57.078 58.000 0.186 0.000 1.136 158 F CB 1.013 40.132 39.000 0.197 0.000 1.387 158 F HN -0.220 nan 8.300 nan 0.000 0.468 159 V N 8.484 128.234 119.914 -0.272 0.000 2.408 159 V HA 0.561 4.681 4.120 0.000 0.000 0.267 159 V C -1.380 174.357 176.094 -0.594 0.000 1.047 159 V CA -0.156 61.954 62.300 -0.317 0.000 0.937 159 V CB 0.899 32.587 31.823 -0.225 0.000 0.999 159 V HN 0.648 nan 8.190 nan 0.000 0.472 160 L N 7.399 128.320 121.223 -0.503 0.000 2.639 160 L HA 0.550 4.890 4.340 0.000 0.000 0.264 160 L C -0.608 175.984 176.870 -0.464 0.000 0.948 160 L CA -0.365 54.098 54.840 -0.628 0.000 0.912 160 L CB 2.021 43.443 42.059 -1.063 0.000 1.294 160 L HN 0.743 nan 8.230 nan 0.000 0.412 161 E N 3.193 123.227 120.200 -0.276 0.000 2.283 161 E HA 0.320 4.670 4.350 0.000 0.000 0.278 161 E C 0.700 177.131 176.600 -0.282 0.000 1.027 161 E CA 0.016 56.338 56.400 -0.130 0.000 0.843 161 E CB 1.514 31.318 29.700 0.173 0.000 1.062 161 E HN 0.732 nan 8.360 nan 0.000 0.401 162 G N 3.454 112.112 108.800 -0.237 0.000 2.529 162 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 162 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 162 G C 1.327 176.061 174.900 -0.277 0.000 1.177 162 G CA 0.814 45.764 45.100 -0.251 0.000 0.773 162 G HN 0.664 nan 8.290 nan 0.000 0.573 163 G N 0.507 109.198 108.800 -0.183 0.000 2.537 163 G HA2 -0.109 3.851 3.960 0.000 0.000 0.220 163 G HA3 -0.109 3.851 3.960 0.000 0.000 0.220 163 G C 1.924 176.460 174.900 -0.607 0.000 1.111 163 G CA 1.655 46.618 45.100 -0.229 0.000 0.748 163 G HN 0.775 nan 8.290 nan 0.000 0.564 164 S N -0.574 114.626 115.700 -0.834 0.000 2.593 164 S HA 0.347 4.817 4.470 0.000 0.000 0.217 164 S C 0.579 174.901 174.600 -0.463 0.000 0.966 164 S CA 0.101 57.766 58.200 -0.892 0.000 0.914 164 S CB -0.215 62.546 63.200 -0.733 0.000 0.776 164 S HN 0.574 nan 8.310 nan 0.000 0.523 165 I N -1.967 118.367 120.570 -0.394 0.000 2.730 165 I HA 0.671 4.841 4.170 0.000 0.000 0.298 165 I C -0.999 174.987 176.117 -0.218 0.000 1.089 165 I CA -1.045 60.096 61.300 -0.265 0.000 1.041 165 I CB 1.523 39.365 38.000 -0.265 0.000 1.235 165 I HN -0.105 nan 8.210 nan 0.000 0.423 166 H N 3.653 122.723 119.070 0.000 0.000 2.600 166 H HA 0.822 5.378 4.556 0.000 0.000 0.357 166 H C -1.392 174.035 175.328 0.165 0.000 1.106 166 H CA -0.591 55.532 56.048 0.126 0.000 1.193 166 H CB 2.529 32.409 29.762 0.196 0.000 1.594 166 H HN 0.581 nan 8.280 nan 0.000 0.526 167 V N 3.843 123.884 119.914 0.212 0.000 2.789 167 V HA 0.144 4.264 4.120 0.000 0.000 0.311 167 V C -0.097 175.751 176.094 -0.411 0.000 1.073 167 V CA -1.024 61.203 62.300 -0.121 0.000 0.921 167 V CB 2.311 34.091 31.823 -0.072 0.000 1.009 167 V HN 0.789 nan 8.190 nan 0.000 0.426 168 D N 2.315 122.217 120.400 -0.831 0.000 2.253 168 D HA 0.222 4.862 4.640 0.000 0.000 0.249 168 D C 1.250 177.419 176.300 -0.218 0.000 1.049 168 D CA 0.040 53.687 54.000 -0.587 0.000 0.929 168 D CB 2.140 42.458 40.800 -0.802 0.000 1.176 168 D HN 0.611 nan 8.370 nan 0.000 0.437 169 G N 0.707 109.503 108.800 -0.006 0.000 2.564 169 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 169 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 169 G C 0.427 175.328 174.900 0.003 0.000 1.124 169 G CA 0.499 45.601 45.100 0.004 0.000 0.764 169 G HN 0.715 nan 8.290 nan 0.000 0.550 170 E N -0.802 119.389 120.200 -0.015 0.000 2.402 170 E HA 0.421 4.771 4.350 0.000 0.000 0.244 170 E C 0.706 177.290 176.600 -0.028 0.000 0.945 170 E CA -0.638 55.755 56.400 -0.011 0.000 0.774 170 E CB 0.764 30.474 29.700 0.016 0.000 1.296 170 E HN 0.209 nan 8.360 nan 0.000 0.414 171 G N 3.674 112.460 108.800 -0.023 0.000 2.243 171 G HA2 -0.345 3.615 3.960 0.000 0.000 0.276 171 G HA3 -0.345 3.615 3.960 0.000 0.000 0.276 171 G C 0.246 175.139 174.900 -0.013 0.000 0.997 171 G CA 1.456 46.550 45.100 -0.010 0.000 0.693 171 G HN 0.583 nan 8.290 nan 0.000 0.529 172 T N -1.389 113.127 114.554 -0.063 0.000 2.948 172 T HA 0.717 5.067 4.350 0.000 0.000 0.285 172 T C -0.491 174.158 174.700 -0.086 0.000 1.019 172 T CA 0.046 62.123 62.100 -0.038 0.000 1.013 172 T CB 2.707 71.562 68.868 -0.021 0.000 1.117 172 T HN 1.135 nan 8.240 nan 0.000 0.533 173 V N 1.710 121.658 119.914 0.058 0.000 2.809 173 V HA 0.421 4.541 4.120 0.000 0.000 0.290 173 V C -1.794 174.417 176.094 0.195 0.000 1.305 173 V CA -0.773 61.584 62.300 0.094 0.000 0.939 173 V CB 1.382 33.208 31.823 0.005 0.000 1.081 173 V HN 0.810 nan 8.190 nan 0.000 0.439 174 L N 7.216 128.661 121.223 0.370 0.000 2.289 174 L HA 0.877 5.217 4.340 0.000 0.000 0.285 174 L C -0.320 176.547 176.870 -0.005 0.000 1.049 174 L CA -0.355 54.599 54.840 0.189 0.000 0.804 174 L CB 1.658 43.831 42.059 0.189 0.000 1.195 174 L HN 0.783 nan 8.230 nan 0.000 0.428 175 V N 0.100 119.900 119.914 -0.190 0.000 3.206 175 V HA 0.620 4.740 4.120 0.000 0.000 0.305 175 V C -0.635 175.297 176.094 -0.269 0.000 1.257 175 V CA -0.710 61.408 62.300 -0.304 0.000 1.057 175 V CB 1.976 33.465 31.823 -0.557 0.000 1.075 175 V HN 0.663 nan 8.190 nan 0.000 0.443 176 T N 1.170 115.602 114.554 -0.203 0.000 2.797 176 T HA 0.575 4.925 4.350 0.000 0.000 0.279 176 T C -0.212 174.516 174.700 0.047 0.000 0.991 176 T CA -0.047 62.008 62.100 -0.075 0.000 0.979 176 T CB 0.998 69.831 68.868 -0.057 0.000 0.943 176 T HN 1.182 nan 8.240 nan 0.000 0.444 180 L N 1.847 123.108 121.223 0.064 0.000 2.137 180 L HA -0.114 4.226 4.340 0.000 0.000 0.213 180 L C 1.485 178.429 176.870 0.123 0.000 1.085 180 L CA 1.438 56.316 54.840 0.063 0.000 0.760 180 L CB -0.665 41.437 42.059 0.073 0.000 0.893 180 L HN 0.425 nan 8.230 nan 0.000 0.434 181 L N -1.362 119.961 121.223 0.167 0.000 2.685 181 L HA 0.161 4.501 4.340 0.000 0.000 0.233 181 L C 0.910 177.828 176.870 0.080 0.000 1.173 181 L CA 0.280 55.191 54.840 0.118 0.000 0.961 181 L CB -0.996 41.124 42.059 0.102 0.000 1.217 181 L HN 0.151 nan 8.230 nan 0.000 0.478 182 H N 2.240 121.313 119.070 0.006 0.000 2.629 182 H HA 0.126 4.682 4.556 0.000 0.000 0.357 182 H C -1.470 173.842 175.328 -0.026 0.000 1.121 182 H CA -1.351 54.691 56.048 -0.010 0.000 1.406 182 H CB 1.700 31.453 29.762 -0.015 0.000 1.456 182 H HN -0.046 nan 8.280 nan 0.000 0.579 183 P HA -0.104 nan 4.420 nan 0.000 0.236 183 P C 0.620 177.951 177.300 0.051 0.000 1.172 183 P CA 0.811 63.880 63.100 -0.051 0.000 0.759 183 P CB 0.148 31.773 31.700 -0.125 0.000 0.843 184 S N -2.059 113.749 115.700 0.180 0.000 2.568 184 S HA 0.312 4.782 4.470 0.000 0.000 0.232 184 S C 0.749 175.335 174.600 -0.023 0.000 0.975 184 S CA -0.506 57.743 58.200 0.080 0.000 0.949 184 S CB -0.067 63.185 63.200 0.087 0.000 0.829 184 S HN -0.099 nan 8.310 nan 0.000 0.479 185 R N 1.962 122.449 120.500 -0.021 0.000 2.607 185 R HA 0.394 4.734 4.340 0.000 0.000 0.278 185 R C -0.980 175.241 176.300 -0.132 0.000 1.637 185 R CA -0.154 55.885 56.100 -0.102 0.000 1.325 185 R CB -0.949 29.299 30.300 -0.087 0.000 1.211 185 R HN 0.416 nan 8.270 nan 0.000 0.565 186 N N 2.555 121.132 118.700 -0.206 0.000 2.756 186 N HA -0.150 4.590 4.740 0.000 0.000 0.248 186 N C -1.962 173.311 175.510 -0.395 0.000 1.062 186 N CA 0.414 53.190 53.050 -0.457 0.000 0.696 186 N CB -0.028 38.314 38.487 -0.242 0.000 0.946 186 N HN 0.469 nan 8.380 nan 0.000 0.548 187 P HA -0.170 nan 4.420 nan 0.000 0.230 187 P C 0.507 177.788 177.300 -0.031 0.000 1.158 187 P CA 1.382 64.432 63.100 -0.083 0.000 0.769 187 P CB -0.115 31.572 31.700 -0.022 0.000 0.807 188 H N -2.165 116.944 119.070 0.066 0.000 2.566 188 H HA 0.455 5.011 4.556 0.000 0.000 0.280 188 H C 0.049 175.425 175.328 0.080 0.000 1.042 188 H CA -0.597 55.491 56.048 0.066 0.000 1.168 188 H CB -0.827 28.977 29.762 0.071 0.000 1.340 188 H HN -0.001 nan 8.280 nan 0.000 0.597 189 L N 1.033 122.281 121.223 0.041 0.000 2.371 189 L HA 0.421 4.761 4.340 0.000 0.000 0.262 189 L C 0.042 176.951 176.870 0.065 0.000 1.006 189 L CA -0.689 54.215 54.840 0.106 0.000 0.818 189 L CB 2.319 44.444 42.059 0.109 0.000 1.354 189 L HN 0.435 nan 8.230 nan 0.000 0.415 190 T N -1.875 112.722 114.554 0.071 0.000 2.918 190 T HA 0.286 4.636 4.350 0.000 0.000 0.283 190 T C 0.957 175.677 174.700 0.032 0.000 1.001 190 T CA -0.549 61.572 62.100 0.034 0.000 1.041 190 T CB 0.986 69.867 68.868 0.022 0.000 1.028 190 T HN 0.637 nan 8.240 nan 0.000 0.511 191 K N 0.316 120.698 120.400 -0.030 0.000 2.211 191 K HA -0.156 4.164 4.320 0.000 0.000 0.204 191 K C 1.651 178.221 176.600 -0.050 0.000 1.047 191 K CA 1.423 57.653 56.287 -0.095 0.000 0.935 191 K CB 0.013 32.337 32.500 -0.292 0.000 0.728 191 K HN 0.653 nan 8.250 nan 0.000 0.452 192 E N 1.001 121.187 120.200 -0.024 0.000 2.107 192 E HA -0.150 4.200 4.350 0.000 0.000 0.191 192 E C 1.562 178.203 176.600 0.067 0.000 0.982 192 E CA 0.922 57.330 56.400 0.013 0.000 0.809 192 E CB -0.243 29.455 29.700 -0.002 0.000 0.756 192 E HN 0.439 nan 8.360 nan 0.000 0.459 193 D N 1.266 121.709 120.400 0.072 0.000 2.084 193 D HA -0.059 4.582 4.640 0.000 0.000 0.196 193 D C 2.275 178.636 176.300 0.101 0.000 0.985 193 D CA 0.660 54.706 54.000 0.077 0.000 0.826 193 D CB -0.207 40.643 40.800 0.084 0.000 0.978 193 D HN 0.157 nan 8.370 nan 0.000 0.456 194 I N 1.527 122.201 120.570 0.174 0.000 2.185 194 I HA -0.294 3.876 4.170 0.000 0.000 0.246 194 I C 2.425 178.692 176.117 0.249 0.000 1.088 194 I CA 1.252 62.709 61.300 0.262 0.000 1.347 194 I CB -0.361 37.881 38.000 0.404 0.000 1.041 194 I HN 0.031 nan 8.210 nan 0.000 0.415 195 E N 0.825 121.207 120.200 0.303 0.000 2.049 195 E HA -0.255 4.095 4.350 0.000 0.000 0.198 195 E C 1.815 178.507 176.600 0.154 0.000 1.007 195 E CA 1.718 58.301 56.400 0.305 0.000 0.809 195 E CB -0.089 29.799 29.700 0.312 0.000 0.749 195 E HN 0.509 nan 8.360 nan 0.000 0.450 196 D N 0.230 120.686 120.400 0.093 0.000 2.144 196 D HA -0.145 4.495 4.640 0.000 0.000 0.199 196 D C 1.884 178.171 176.300 -0.022 0.000 0.984 196 D CA 0.909 54.925 54.000 0.026 0.000 0.834 196 D CB -0.101 40.702 40.800 0.004 0.000 0.955 196 D HN -0.033 nan 8.370 nan 0.000 0.465 197 K N 0.971 121.345 120.400 -0.044 0.000 2.009 197 K HA -0.090 4.230 4.320 0.000 0.000 0.210 197 K C 2.245 178.892 176.600 0.077 0.000 1.049 197 K CA 0.785 57.001 56.287 -0.118 0.000 0.929 197 K CB -0.466 31.701 32.500 -0.556 0.000 0.714 197 K HN 0.074 nan 8.250 nan 0.000 0.440 198 L N 0.468 121.759 121.223 0.114 0.000 1.976 198 L HA -0.202 4.138 4.340 0.000 0.000 0.209 198 L C 2.276 179.224 176.870 0.130 0.000 1.071 198 L CA 1.614 56.565 54.840 0.185 0.000 0.746 198 L CB -0.380 41.747 42.059 0.114 0.000 0.890 198 L HN 0.188 nan 8.230 nan 0.000 0.432 199 K N -0.374 120.070 120.400 0.073 0.000 2.218 199 K HA -0.207 4.113 4.320 0.000 0.000 0.205 199 K C 1.469 178.065 176.600 -0.007 0.000 1.046 199 K CA 1.374 57.684 56.287 0.039 0.000 0.933 199 K CB -0.119 32.403 32.500 0.038 0.000 0.728 199 K HN 0.417 nan 8.250 nan 0.000 0.454 200 D N -0.815 119.546 120.400 -0.066 0.000 2.259 200 D HA -0.034 4.606 4.640 0.000 0.000 0.216 200 D C 1.627 177.785 176.300 -0.237 0.000 0.961 200 D CA 0.996 54.872 54.000 -0.207 0.000 0.878 200 D CB 0.091 40.655 40.800 -0.393 0.000 1.009 200 D HN 0.174 nan 8.370 nan 0.000 0.490 201 Y N 0.193 120.484 120.300 -0.013 0.000 2.475 201 Y HA 0.056 4.606 4.550 0.000 0.000 0.289 201 Y C 1.918 177.836 175.900 0.029 0.000 1.121 201 Y CA 0.282 58.351 58.100 -0.052 0.000 1.257 201 Y CB 0.220 38.689 38.460 0.015 0.000 1.026 201 Y HN -0.079 nan 8.280 nan 0.000 0.555 202 L N -0.301 121.069 121.223 0.247 0.000 2.556 202 L HA 0.153 4.493 4.340 0.000 0.000 0.226 202 L C 0.503 177.425 176.870 0.087 0.000 1.089 202 L CA 0.556 55.512 54.840 0.193 0.000 0.864 202 L CB -0.543 41.635 42.059 0.199 0.000 1.067 202 L HN 0.331 nan 8.230 nan 0.000 0.477 203 N N -0.912 117.817 118.700 0.049 0.000 2.771 203 N HA -0.182 4.558 4.740 0.000 0.000 0.249 203 N C -0.618 174.902 175.510 0.018 0.000 1.069 203 N CA 0.137 53.197 53.050 0.017 0.000 0.688 203 N CB -1.077 37.421 38.487 0.019 0.000 0.928 203 N HN 0.271 nan 8.380 nan 0.000 0.551 204 C N -0.042 119.273 119.300 0.024 0.000 2.454 204 C HA 0.557 5.017 4.460 0.000 0.000 0.336 204 C C 2.016 177.023 174.990 0.028 0.000 1.189 204 C CA -0.420 58.610 59.018 0.021 0.000 1.877 204 C CB 1.433 29.186 27.740 0.022 0.000 2.348 204 C HN 0.394 nan 8.230 nan 0.000 0.508 205 V N -0.551 119.381 119.914 0.031 0.000 3.263 205 V HA 0.244 4.365 4.120 0.000 0.000 0.248 205 V C 0.486 176.616 176.094 0.059 0.000 1.145 205 V CA 0.738 63.061 62.300 0.038 0.000 1.107 205 V CB -0.477 31.364 31.823 0.030 0.000 0.797 205 V HN 0.804 nan 8.190 nan 0.000 0.467 206 K N 0.139 120.579 120.400 0.067 0.000 2.267 206 K HA 0.723 5.043 4.320 0.000 0.000 0.246 206 K C -1.709 174.959 176.600 0.114 0.000 0.954 206 K CA -0.583 55.762 56.287 0.097 0.000 0.824 206 K CB 2.655 35.211 32.500 0.094 0.000 1.167 206 K HN 0.091 nan 8.250 nan 0.000 0.431 207 V N 5.592 125.606 119.914 0.166 0.000 2.624 207 V HA 0.372 4.492 4.120 0.000 0.000 0.294 207 V C -1.733 174.501 176.094 0.233 0.000 1.077 207 V CA -0.707 61.678 62.300 0.140 0.000 0.905 207 V CB 1.188 33.094 31.823 0.138 0.000 1.025 207 V HN 0.691 nan 8.190 nan 0.000 0.440 208 L N 6.512 127.841 121.223 0.176 0.000 2.399 208 L HA 0.631 4.971 4.340 0.000 0.000 0.266 208 L C -0.872 176.100 176.870 0.171 0.000 1.114 208 L CA 0.146 55.190 54.840 0.339 0.000 0.804 208 L CB 1.220 43.502 42.059 0.372 0.000 1.146 208 L HN 0.635 nan 8.230 nan 0.000 0.451 209 W N 1.717 123.112 121.300 0.157 0.000 2.463 209 W HA 0.560 5.220 4.660 0.000 0.000 0.316 209 W C -1.083 175.191 176.519 -0.407 0.000 1.004 209 W CA -0.651 56.660 57.345 -0.057 0.000 1.309 209 W CB 1.238 30.682 29.460 -0.027 0.000 1.288 209 W HN 0.021 nan 8.180 nan 0.000 0.423 210 V N 4.229 123.993 119.914 -0.249 0.000 2.488 210 V HA 0.048 4.168 4.120 0.000 0.000 0.277 210 V C 1.471 177.431 176.094 -0.222 0.000 1.046 210 V CA -0.435 61.582 62.300 -0.472 0.000 0.986 210 V CB 1.242 32.902 31.823 -0.272 0.000 0.989 210 V HN 0.647 nan 8.190 nan 0.000 0.475 211 K N 3.428 123.679 120.400 -0.248 0.000 1.970 211 K HA -0.116 4.204 4.320 0.000 0.000 0.225 211 K C 0.837 177.403 176.600 -0.056 0.000 1.045 211 K CA 1.688 57.915 56.287 -0.100 0.000 1.002 211 K CB -0.010 32.433 32.500 -0.095 0.000 0.743 211 K HN 0.832 nan 8.250 nan 0.000 0.445 212 D N -1.030 119.330 120.400 -0.067 0.000 2.325 212 D HA 0.255 4.896 4.640 0.000 0.000 0.262 212 D C 0.338 176.601 176.300 -0.062 0.000 1.263 212 D CA 0.585 54.554 54.000 -0.050 0.000 1.020 212 D CB 0.802 41.574 40.800 -0.047 0.000 1.117 212 D HN 0.532 nan 8.370 nan 0.000 0.545 213 G N -1.097 107.660 108.800 -0.073 0.000 2.606 213 G HA2 0.438 4.398 3.960 0.000 0.000 0.300 213 G HA3 0.438 4.398 3.960 0.000 0.000 0.300 213 G C -0.440 174.374 174.900 -0.142 0.000 1.360 213 G CA -0.613 44.426 45.100 -0.102 0.000 0.783 213 G HN 0.485 nan 8.290 nan 0.000 0.484 214 I N -2.822 117.617 120.570 -0.218 0.000 3.947 214 I HA 0.484 4.654 4.170 0.000 0.000 0.327 214 I C -0.784 175.152 176.117 -0.302 0.000 1.519 214 I CA -0.305 60.812 61.300 -0.304 0.000 1.122 214 I CB 0.849 38.459 38.000 -0.651 0.000 1.146 214 I HN 0.058 nan 8.210 nan 0.000 0.442 215 D N 2.207 122.446 120.400 -0.267 0.000 2.795 215 D HA 0.279 4.919 4.640 0.000 0.000 0.335 215 D C -1.956 174.155 176.300 -0.315 0.000 1.262 215 D CA -1.214 52.604 54.000 -0.302 0.000 0.885 215 D CB 1.144 41.749 40.800 -0.325 0.000 1.047 215 D HN 0.084 nan 8.370 nan 0.000 0.500 216 P HA -0.223 nan 4.420 nan 0.000 0.203 216 P C 0.311 177.395 177.300 -0.361 0.000 1.087 216 P CA 1.387 64.202 63.100 -0.476 0.000 0.952 216 P CB 0.016 31.170 31.700 -0.911 0.000 0.758 217 Y N -1.503 118.725 120.300 -0.119 0.000 2.676 217 Y HA 0.321 4.871 4.550 0.000 0.000 0.331 217 Y C 1.687 177.468 175.900 -0.199 0.000 1.128 217 Y CA -0.303 57.715 58.100 -0.136 0.000 1.360 217 Y CB -1.081 37.322 38.460 -0.095 0.000 1.176 217 Y HN 0.100 nan 8.280 nan 0.000 0.518 218 E N 0.918 120.987 120.200 -0.218 0.000 2.831 218 E HA 0.042 4.392 4.350 0.000 0.000 0.254 218 E C 1.637 177.956 176.600 -0.468 0.000 1.015 218 E CA 1.034 57.227 56.400 -0.346 0.000 1.016 218 E CB -0.018 29.435 29.700 -0.412 0.000 2.665 218 E HN 0.131 nan 8.360 nan 0.000 0.583 219 T N -1.226 112.970 114.554 -0.598 0.000 3.086 219 T HA 0.258 4.608 4.350 0.000 0.000 0.250 219 T C -0.094 174.358 174.700 -0.413 0.000 1.074 219 T CA 0.155 61.809 62.100 -0.742 0.000 0.988 219 T CB -0.187 67.899 68.868 -1.303 0.000 0.988 219 T HN 0.336 nan 8.240 nan 0.000 0.530 220 N N 1.214 119.721 118.700 -0.321 0.000 2.862 220 N HA -0.120 4.620 4.740 0.000 0.000 0.246 220 N C 0.635 176.072 175.510 -0.120 0.000 1.111 220 N CA 0.739 53.651 53.050 -0.231 0.000 0.688 220 N CB -1.778 36.532 38.487 -0.295 0.000 1.018 220 N HN 1.102 nan 8.380 nan 0.000 0.556 221 G N 0.530 109.238 108.800 -0.154 0.000 2.368 221 G HA2 -0.308 3.652 3.960 0.000 0.000 0.290 221 G HA3 -0.308 3.652 3.960 0.000 0.000 0.290 221 G C -0.131 174.769 174.900 0.000 0.000 1.098 221 G CA 0.280 45.322 45.100 -0.097 0.000 1.073 221 G HN 0.806 nan 8.290 nan 0.000 0.511 222 H N -1.019 117.952 119.070 -0.165 0.000 2.790 222 H HA 0.231 4.787 4.556 0.000 0.000 0.358 222 H C 1.711 176.973 175.328 -0.109 0.000 1.103 222 H CA 0.213 56.182 56.048 -0.133 0.000 1.426 222 H CB 1.325 31.002 29.762 -0.142 0.000 1.424 222 H HN 0.283 nan 8.280 nan 0.000 0.599 223 I N 2.050 122.592 120.570 -0.047 0.000 2.500 223 I HA -0.205 3.965 4.170 0.000 0.000 0.252 223 I C 1.897 178.030 176.117 0.027 0.000 1.142 223 I CA 0.901 62.182 61.300 -0.033 0.000 1.451 223 I CB -0.114 37.857 38.000 -0.049 0.000 1.093 223 I HN 0.752 nan 8.210 nan 0.000 0.430 224 D N -0.176 120.249 120.400 0.042 0.000 2.411 224 D HA -0.272 4.368 4.640 0.000 0.000 0.226 224 D C 1.192 177.507 176.300 0.025 0.000 0.988 224 D CA 1.059 55.128 54.000 0.115 0.000 0.938 224 D CB -0.310 40.607 40.800 0.196 0.000 0.883 224 D HN 0.396 nan 8.370 nan 0.000 0.525 225 D N -1.004 119.389 120.400 -0.011 0.000 2.392 225 D HA -0.004 4.636 4.640 0.000 0.000 0.206 225 D C 2.052 178.287 176.300 -0.108 0.000 1.046 225 D CA 0.690 54.644 54.000 -0.077 0.000 0.865 225 D CB 0.846 41.575 40.800 -0.118 0.000 0.969 225 D HN 0.192 nan 8.370 nan 0.000 0.509 226 V N -2.723 117.141 119.914 -0.082 0.000 2.911 226 V HA 0.703 4.823 4.120 0.000 0.000 0.237 226 V C 0.699 176.764 176.094 -0.048 0.000 1.156 226 V CA 0.413 62.669 62.300 -0.072 0.000 1.180 226 V CB 0.064 31.845 31.823 -0.070 0.000 0.932 226 V HN 0.062 nan 8.190 nan 0.000 0.483 227 A N -0.519 122.264 122.820 -0.061 0.000 2.606 227 A HA 0.875 5.195 4.320 0.000 0.000 0.293 227 A C -0.713 176.739 177.584 -0.219 0.000 1.082 227 A CA 0.009 51.984 52.037 -0.104 0.000 0.685 227 A CB 1.508 20.467 19.000 -0.068 0.000 1.284 227 A HN 1.649 nan 8.150 nan 0.000 0.408 228 C N -1.636 117.448 119.300 -0.359 0.000 3.320 228 C HA 0.870 5.330 4.460 0.000 0.000 0.335 228 C C -1.250 173.478 174.990 -0.437 0.000 1.430 228 C CA -1.236 57.390 59.018 -0.653 0.000 1.271 228 C CB 0.096 27.166 27.740 -1.117 0.000 1.609 228 C HN 0.811 nan 8.230 nan 0.000 0.457 229 F N 1.854 121.692 119.950 -0.188 0.000 2.404 229 F HA 0.535 5.062 4.527 0.000 0.000 0.345 229 F C 1.438 177.391 175.800 0.256 0.000 1.110 229 F CA -0.615 57.445 58.000 0.100 0.000 1.130 229 F CB 1.222 40.388 39.000 0.276 0.000 1.129 229 F HN 0.696 nan 8.300 nan 0.000 0.500 230 I N -0.040 120.702 120.570 0.287 0.000 4.082 230 I HA 0.458 4.628 4.170 0.000 0.000 0.337 230 I C 0.058 176.140 176.117 -0.059 0.000 1.352 230 I CA -0.059 61.396 61.300 0.258 0.000 1.097 230 I CB 0.530 38.384 38.000 -0.244 0.000 1.048 230 I HN 0.618 nan 8.210 nan 0.000 0.393 231 R N 2.116 122.456 120.500 -0.265 0.000 3.681 231 R HA 0.234 4.574 4.340 0.000 0.000 0.252 231 R C -3.137 172.968 176.300 -0.325 0.000 1.000 231 R CA -0.871 54.762 56.100 -0.778 0.000 1.056 231 R CB 1.192 31.233 30.300 -0.433 0.000 1.243 231 R HN -0.203 nan 8.270 nan 0.000 0.549 232 P HA -0.039 nan 4.420 nan 0.000 0.260 232 P C 0.558 177.892 177.300 0.056 0.000 1.172 232 P CA 1.931 65.046 63.100 0.024 0.000 0.760 232 P CB 0.709 32.422 31.700 0.021 0.000 0.773 233 G N 2.836 111.737 108.800 0.168 0.000 2.284 233 G HA2 -0.230 3.730 3.960 0.000 0.000 0.247 233 G HA3 -0.230 3.730 3.960 0.000 0.000 0.247 233 G C -0.134 174.845 174.900 0.132 0.000 1.012 233 G CA -0.083 45.098 45.100 0.135 0.000 0.618 233 G HN 0.598 nan 8.290 nan 0.000 0.521 234 E N 0.273 120.550 120.200 0.128 0.000 2.158 234 E HA 0.550 4.900 4.350 0.000 0.000 0.271 234 E C -0.064 176.559 176.600 0.039 0.000 0.911 234 E CA -0.420 56.041 56.400 0.101 0.000 0.767 234 E CB 2.666 32.415 29.700 0.082 0.000 1.120 234 E HN 0.807 nan 8.360 nan 0.000 0.405 235 V N -0.577 119.331 119.914 -0.011 0.000 2.680 235 V HA 0.897 5.017 4.120 0.000 0.000 0.309 235 V C -0.352 175.708 176.094 -0.058 0.000 1.052 235 V CA -0.925 61.271 62.300 -0.173 0.000 0.908 235 V CB 1.580 33.165 31.823 -0.397 0.000 1.001 235 V HN 0.709 nan 8.190 nan 0.000 0.431 236 A N 3.041 125.807 122.820 -0.089 0.000 2.303 236 A HA 0.898 5.218 4.320 0.000 0.000 0.317 236 A C -0.161 177.439 177.584 0.028 0.000 1.149 236 A CA -0.066 51.983 52.037 0.020 0.000 0.822 236 A CB 1.174 20.219 19.000 0.075 0.000 1.131 236 A HN 2.143 nan 8.150 nan 0.000 0.493 237 C N 2.984 122.350 119.300 0.110 0.000 3.086 237 C HA 0.676 5.136 4.460 0.000 0.000 0.311 237 C C -0.391 174.687 174.990 0.147 0.000 1.260 237 C CA -0.952 58.140 59.018 0.123 0.000 1.426 237 C CB 0.217 28.080 27.740 0.205 0.000 1.826 237 C HN 1.074 nan 8.230 nan 0.000 0.474 238 I N 2.252 122.894 120.570 0.120 0.000 2.696 238 I HA 0.581 4.751 4.170 0.000 0.000 0.284 238 I C -0.977 175.245 176.117 0.174 0.000 1.129 238 I CA 0.119 61.492 61.300 0.123 0.000 1.410 238 I CB 0.695 38.739 38.000 0.073 0.000 1.399 238 I HN 0.805 nan 8.210 nan 0.000 0.579 239 Y N 3.212 123.503 120.300 -0.015 0.000 2.480 239 Y HA 0.463 5.013 4.550 0.000 0.000 0.329 239 Y C -0.846 175.028 175.900 -0.044 0.000 1.127 239 Y CA -0.579 57.480 58.100 -0.068 0.000 1.037 239 Y CB 2.008 40.311 38.460 -0.263 0.000 1.320 239 Y HN 0.874 nan 8.280 nan 0.000 0.446 240 T N 3.969 118.267 114.554 -0.426 0.000 2.921 240 T HA 0.263 4.613 4.350 0.000 0.000 0.297 240 T C -0.178 174.409 174.700 -0.189 0.000 1.013 240 T CA -0.522 61.462 62.100 -0.194 0.000 0.990 240 T CB 1.188 69.944 68.868 -0.187 0.000 1.023 240 T HN 0.794 nan 8.240 nan 0.000 0.447 241 D N 1.947 122.338 120.400 -0.015 0.000 2.234 241 D HA -0.014 4.626 4.640 0.000 0.000 0.205 241 D C 0.451 176.692 176.300 -0.099 0.000 0.962 241 D CA 0.623 54.647 54.000 0.041 0.000 0.855 241 D CB 0.323 41.169 40.800 0.077 0.000 0.951 241 D HN 0.671 nan 8.370 nan 0.000 0.500 242 D N 0.789 121.100 120.400 -0.149 0.000 2.350 242 D HA -0.001 4.639 4.640 0.000 0.000 0.249 242 D C 0.736 176.705 176.300 -0.552 0.000 1.119 242 D CA -0.013 53.843 54.000 -0.239 0.000 0.886 242 D CB 1.261 41.989 40.800 -0.121 0.000 1.195 242 D HN -0.074 nan 8.370 nan 0.000 0.437 243 K N 2.330 122.283 120.400 -0.745 0.000 2.137 243 K HA -0.021 4.299 4.320 0.000 0.000 0.202 243 K C 1.622 177.947 176.600 -0.459 0.000 1.052 243 K CA 0.359 55.899 56.287 -1.244 0.000 0.961 243 K CB 0.400 32.418 32.500 -0.803 0.000 0.741 243 K HN 0.377 nan 8.250 nan 0.000 0.452 244 E N 0.837 120.891 120.200 -0.243 0.000 2.265 244 E HA -0.135 4.215 4.350 0.000 0.000 0.196 244 E C 0.100 176.646 176.600 -0.090 0.000 0.996 244 E CA 0.673 57.000 56.400 -0.121 0.000 0.832 244 E CB -0.419 29.224 29.700 -0.095 0.000 0.756 244 E HN 0.330 nan 8.360 nan 0.000 0.491 245 H N 2.530 121.511 119.070 -0.148 0.000 3.125 245 H HA -0.042 4.514 4.556 0.000 0.000 0.310 245 H C -1.304 173.928 175.328 -0.160 0.000 0.980 245 H CA -0.861 55.104 56.048 -0.138 0.000 1.422 245 H CB 0.963 30.683 29.762 -0.070 0.000 1.432 245 H HN -0.125 nan 8.280 nan 0.000 0.577 246 P HA -0.187 nan 4.420 nan 0.000 0.222 246 P C -0.084 176.911 177.300 -0.510 0.000 1.142 246 P CA 1.240 63.912 63.100 -0.713 0.000 0.788 246 P CB 0.167 31.265 31.700 -1.003 0.000 0.767 247 F N -3.237 116.624 119.950 -0.147 0.000 2.708 247 F HA 0.235 4.762 4.527 0.000 0.000 0.300 247 F C 1.896 177.797 175.800 0.168 0.000 1.118 247 F CA -1.460 56.574 58.000 0.057 0.000 1.307 247 F CB -1.179 37.890 39.000 0.115 0.000 0.986 247 F HN -0.198 nan 8.300 nan 0.000 0.522 248 Y N 1.704 122.100 120.300 0.160 0.000 2.092 248 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 248 Y C 2.196 178.107 175.900 0.018 0.000 1.126 248 Y CA 2.016 60.149 58.100 0.054 0.000 1.111 248 Y CB -0.524 37.943 38.460 0.011 0.000 0.987 248 Y HN 0.146 nan 8.280 nan 0.000 0.489 249 Q N -0.277 119.475 119.800 -0.080 0.000 2.268 249 Q HA -0.252 4.088 4.340 0.000 0.000 0.210 249 Q C 1.767 177.692 176.000 -0.125 0.000 0.988 249 Q CA 2.141 57.839 55.803 -0.175 0.000 0.883 249 Q CB -0.148 28.570 28.738 -0.032 0.000 0.911 249 Q HN 0.620 nan 8.270 nan 0.000 0.430 250 E N 0.002 120.181 120.200 -0.036 0.000 2.166 250 E HA 0.039 4.389 4.350 0.000 0.000 0.192 250 E C 1.838 178.425 176.600 -0.021 0.000 0.967 250 E CA 0.675 57.062 56.400 -0.022 0.000 0.840 250 E CB -0.051 29.653 29.700 0.006 0.000 0.795 250 E HN 0.323 nan 8.360 nan 0.000 0.470 251 A N 1.372 124.186 122.820 -0.009 0.000 1.972 251 A HA -0.221 4.099 4.320 0.000 0.000 0.219 251 A C 2.030 179.603 177.584 -0.017 0.000 1.169 251 A CA 1.555 53.589 52.037 -0.005 0.000 0.635 251 A CB -0.275 18.718 19.000 -0.013 0.000 0.810 251 A HN 0.045 nan 8.150 nan 0.000 0.446 252 K N -0.651 119.655 120.400 -0.157 0.000 2.021 252 K HA 0.066 4.386 4.320 0.000 0.000 0.205 252 K C 2.243 178.895 176.600 0.087 0.000 1.047 252 K CA 0.870 57.117 56.287 -0.067 0.000 0.943 252 K CB -0.285 32.018 32.500 -0.328 0.000 0.725 252 K HN 0.349 nan 8.250 nan 0.000 0.439 253 A N 1.075 123.895 122.820 0.001 0.000 2.032 253 A HA -0.197 4.123 4.320 0.000 0.000 0.221 253 A C 2.178 179.823 177.584 0.101 0.000 1.165 253 A CA 2.098 54.159 52.037 0.040 0.000 0.645 253 A CB -0.617 18.374 19.000 -0.015 0.000 0.807 253 A HN 0.471 nan 8.150 nan 0.000 0.453 254 A N -1.926 120.960 122.820 0.110 0.000 1.874 254 A HA 0.067 4.387 4.320 0.000 0.000 0.214 254 A C 2.129 179.872 177.584 0.265 0.000 1.189 254 A CA 1.390 53.512 52.037 0.141 0.000 0.615 254 A CB -0.701 18.357 19.000 0.096 0.000 0.830 254 A HN 0.626 nan 8.150 nan 0.000 0.443 255 Y N 1.236 121.637 120.300 0.170 0.000 2.163 255 Y HA -0.152 4.398 4.550 0.000 0.000 0.288 255 Y C 1.597 177.585 175.900 0.147 0.000 1.136 255 Y CA 1.913 60.121 58.100 0.181 0.000 1.147 255 Y CB -0.109 38.539 38.460 0.314 0.000 0.987 255 Y HN 0.323 nan 8.280 nan 0.000 0.509 256 D N -0.366 120.153 120.400 0.198 0.000 2.351 256 D HA -0.163 4.477 4.640 0.000 0.000 0.216 256 D C 1.546 177.870 176.300 0.039 0.000 0.968 256 D CA 0.828 54.869 54.000 0.068 0.000 0.899 256 D CB -0.328 40.553 40.800 0.135 0.000 0.907 256 D HN 0.367 nan 8.370 nan 0.000 0.514 257 F N 0.814 120.734 119.950 -0.050 0.000 2.152 257 F HA 0.026 4.553 4.527 0.000 0.000 0.274 257 F C 2.137 177.889 175.800 -0.080 0.000 1.136 257 F CA 0.380 58.356 58.000 -0.040 0.000 1.117 257 F CB -0.651 38.349 39.000 -0.000 0.000 1.060 257 F HN -0.261 nan 8.300 nan 0.000 0.509 258 L N 1.064 122.281 121.223 -0.010 0.000 2.123 258 L HA -0.367 3.973 4.340 0.000 0.000 0.217 258 L C 2.715 179.419 176.870 -0.277 0.000 1.081 258 L CA 2.039 56.784 54.840 -0.157 0.000 0.772 258 L CB -1.305 40.762 42.059 0.014 0.000 0.890 258 L HN 0.497 nan 8.230 nan 0.000 0.437 259 S N -0.930 114.570 115.700 -0.333 0.000 2.359 259 S HA -0.235 4.235 4.470 0.000 0.000 0.224 259 S C 1.674 176.113 174.600 -0.268 0.000 1.035 259 S CA 1.059 59.044 58.200 -0.358 0.000 1.018 259 S CB -0.410 62.472 63.200 -0.530 0.000 0.876 259 S HN 0.462 nan 8.310 nan 0.000 0.448 260 Q N 1.555 121.188 119.800 -0.279 0.000 2.253 260 Q HA 0.345 4.686 4.340 0.000 0.000 0.210 260 Q C -0.054 175.781 176.000 -0.275 0.000 0.907 260 Q CA 0.298 55.962 55.803 -0.231 0.000 0.948 260 Q CB -0.105 28.518 28.738 -0.191 0.000 1.033 260 Q HN 0.655 nan 8.270 nan 0.000 0.471 261 Q N 0.129 119.745 119.800 -0.306 0.000 2.306 261 Q HA 0.539 4.879 4.340 0.000 0.000 0.269 261 Q C -0.047 175.868 176.000 -0.142 0.000 1.053 261 Q CA -0.331 55.302 55.803 -0.284 0.000 0.879 261 Q CB 2.018 30.503 28.738 -0.421 0.000 1.344 261 Q HN 0.126 nan 8.270 nan 0.000 0.464 262 T N -1.680 112.826 114.554 -0.081 0.000 2.906 262 T HA 0.383 4.733 4.350 0.000 0.000 0.295 262 T C -0.721 173.998 174.700 0.031 0.000 1.061 262 T CA -0.727 61.360 62.100 -0.021 0.000 1.000 262 T CB 1.689 70.547 68.868 -0.017 0.000 1.103 262 T HN 0.589 nan 8.240 nan 0.000 0.486 263 D N 1.530 121.967 120.400 0.061 0.000 2.506 263 D HA 0.326 4.966 4.640 0.000 0.000 0.272 263 D C 1.267 177.612 176.300 0.076 0.000 1.214 263 D CA -0.316 53.747 54.000 0.104 0.000 1.067 263 D CB 1.163 42.047 40.800 0.141 0.000 1.117 263 D HN 0.737 nan 8.370 nan 0.000 0.578 264 A N -0.368 122.499 122.820 0.077 0.000 2.276 264 A HA -0.067 4.253 4.320 0.000 0.000 0.205 264 A C 0.922 178.529 177.584 0.040 0.000 1.234 264 A CA 0.683 52.753 52.037 0.055 0.000 0.797 264 A CB -0.612 18.414 19.000 0.044 0.000 0.769 264 A HN 0.505 nan 8.150 nan 0.000 0.491 265 K N -2.206 118.218 120.400 0.039 0.000 2.972 265 K HA 0.302 4.622 4.320 0.000 0.000 0.187 265 K C 0.876 177.490 176.600 0.024 0.000 1.122 265 K CA 0.285 56.589 56.287 0.028 0.000 1.080 265 K CB 0.337 32.853 32.500 0.027 0.000 0.720 265 K HN 0.525 nan 8.250 nan 0.000 0.429 266 G N 1.867 110.681 108.800 0.023 0.000 2.900 266 G HA2 -0.361 3.599 3.960 0.000 0.000 0.223 266 G HA3 -0.361 3.599 3.960 0.000 0.000 0.223 266 G C 0.079 174.985 174.900 0.011 0.000 1.293 266 G CA -0.167 44.941 45.100 0.013 0.000 0.792 266 G HN 0.344 nan 8.290 nan 0.000 0.527 267 R N 2.467 122.977 120.500 0.016 0.000 3.150 267 R HA 0.099 4.439 4.340 0.000 0.000 0.279 267 R C -1.889 174.415 176.300 0.008 0.000 0.742 267 R CA 0.319 56.428 56.100 0.015 0.000 1.080 267 R CB -0.116 30.202 30.300 0.031 0.000 0.918 267 R HN 0.376 nan 8.270 nan 0.000 0.386 268 P HA -0.056 nan 4.420 nan 0.000 0.272 268 P C -0.520 176.763 177.300 -0.027 0.000 1.248 268 P CA -0.175 62.904 63.100 -0.035 0.000 0.799 268 P CB 0.519 32.190 31.700 -0.048 0.000 0.997 269 L N 0.630 121.824 121.223 -0.050 0.000 2.325 269 L HA 0.400 4.740 4.340 0.000 0.000 0.278 269 L C 0.728 177.571 176.870 -0.045 0.000 1.023 269 L CA -0.316 54.508 54.840 -0.027 0.000 0.811 269 L CB 0.767 42.797 42.059 -0.048 0.000 1.249 269 L HN 0.286 nan 8.230 nan 0.000 0.431 270 K N 2.648 123.043 120.400 -0.008 0.000 2.299 270 K HA 0.420 4.740 4.320 0.000 0.000 0.268 270 K C -1.308 175.321 176.600 0.048 0.000 1.075 270 K CA -0.466 55.806 56.287 -0.025 0.000 0.936 270 K CB 0.587 33.069 32.500 -0.029 0.000 1.228 270 K HN 0.407 nan 8.250 nan 0.000 0.454 271 V N 6.098 126.013 119.914 0.001 0.000 2.356 271 V HA 0.099 4.219 4.120 0.000 0.000 0.258 271 V C 0.387 176.598 176.094 0.195 0.000 1.065 271 V CA -0.623 61.739 62.300 0.102 0.000 0.935 271 V CB -0.251 31.578 31.823 0.010 0.000 1.061 271 V HN 0.716 nan 8.190 nan 0.000 0.484 272 H N 3.503 122.597 119.070 0.039 0.000 2.707 272 H HA 0.337 4.893 4.556 0.000 0.000 0.359 272 H C 0.060 175.416 175.328 0.047 0.000 1.113 272 H CA -0.196 55.864 56.048 0.019 0.000 1.422 272 H CB 1.630 31.372 29.762 -0.033 0.000 1.443 272 H HN 0.538 nan 8.280 nan 0.000 0.591 276 V N -0.597 119.387 119.914 0.118 0.000 3.019 276 V HA 0.927 5.047 4.120 0.000 0.000 0.317 276 V C 0.473 176.711 176.094 0.240 0.000 1.094 276 V CA 0.234 62.654 62.300 0.199 0.000 1.000 276 V CB 1.199 33.049 31.823 0.046 0.000 1.060 276 V HN 1.664 nan 8.190 nan 0.000 0.443 277 T N -0.583 114.150 114.554 0.298 0.000 2.900 277 T HA 0.265 4.615 4.350 0.000 0.000 0.307 277 T C 0.687 175.514 174.700 0.212 0.000 1.065 277 T CA 0.234 62.495 62.100 0.269 0.000 1.105 277 T CB 1.068 69.992 68.868 0.092 0.000 0.979 277 T HN 0.860 nan 8.240 nan 0.000 0.544 278 K N 1.002 121.505 120.400 0.171 0.000 1.963 278 K HA 0.026 4.346 4.320 0.000 0.000 0.216 278 K C 1.052 177.736 176.600 0.139 0.000 1.045 278 K CA 1.367 57.735 56.287 0.135 0.000 0.954 278 K CB 0.045 32.609 32.500 0.105 0.000 0.732 278 K HN 0.764 nan 8.250 nan 0.000 0.442 279 E N 0.200 120.471 120.200 0.119 0.000 2.232 279 E HA 0.285 4.635 4.350 0.000 0.000 0.264 279 E C -2.377 174.261 176.600 0.063 0.000 0.973 279 E CA -2.085 54.378 56.400 0.104 0.000 0.849 279 E CB 1.511 31.314 29.700 0.173 0.000 1.198 279 E HN 0.192 nan 8.360 nan 0.000 0.407 280 P HA 0.244 nan 4.420 nan 0.000 0.281 280 P C -0.301 176.928 177.300 -0.119 0.000 1.281 280 P CA -0.486 62.523 63.100 -0.152 0.000 0.811 280 P CB 0.766 32.300 31.700 -0.277 0.000 1.154 281 C N -0.040 119.147 119.300 -0.188 0.000 2.595 281 C HA 0.336 4.796 4.460 0.000 0.000 0.384 281 C C -0.004 174.957 174.990 -0.048 0.000 1.289 281 C CA 0.280 59.266 59.018 -0.053 0.000 2.372 281 C CB -1.277 26.291 27.740 -0.288 0.000 2.593 281 C HN 0.427 nan 8.230 nan 0.000 0.639 282 Y N 1.185 121.599 120.300 0.190 0.000 2.350 282 Y HA 0.445 4.995 4.550 0.000 0.000 0.338 282 Y C 0.321 176.429 175.900 0.346 0.000 0.961 282 Y CA -0.546 57.679 58.100 0.209 0.000 1.100 282 Y CB 0.751 39.279 38.460 0.113 0.000 1.179 282 Y HN 0.520 nan 8.280 nan 0.000 0.454 283 L N 4.018 125.465 121.223 0.373 0.000 2.453 283 L HA 0.170 4.510 4.340 0.000 0.000 0.272 283 L C -0.439 176.425 176.870 -0.010 0.000 1.182 283 L CA 0.425 55.314 54.840 0.081 0.000 0.858 283 L CB 0.853 42.947 42.059 0.058 0.000 1.120 283 L HN 0.733 nan 8.230 nan 0.000 0.474 284 Q N 3.299 122.997 119.800 -0.169 0.000 2.347 284 Q HA 0.217 4.557 4.340 0.000 0.000 0.271 284 Q C -0.782 175.161 176.000 -0.096 0.000 1.064 284 Q CA -0.556 55.199 55.803 -0.080 0.000 0.800 284 Q CB 1.487 30.198 28.738 -0.045 0.000 1.304 284 Q HN 0.588 nan 8.270 nan 0.000 0.438 285 E N 0.538 120.711 120.200 -0.045 0.000 2.833 285 E HA -0.251 4.099 4.350 0.000 0.000 0.289 285 E C 0.274 176.857 176.600 -0.029 0.000 0.980 285 E CA 0.807 57.190 56.400 -0.030 0.000 0.897 285 E CB -1.871 27.812 29.700 -0.028 0.000 1.440 285 E HN 0.778 nan 8.360 nan 0.000 0.410 286 A N 0.670 123.469 122.820 -0.034 0.000 1.927 286 A HA -0.113 4.207 4.320 0.000 0.000 0.220 286 A C 2.487 180.066 177.584 -0.008 0.000 1.185 286 A CA 3.021 55.041 52.037 -0.028 0.000 0.639 286 A CB -0.590 18.393 19.000 -0.027 0.000 0.820 286 A HN 0.674 nan 8.150 nan 0.000 0.451 287 A N -0.268 122.544 122.820 -0.013 0.000 1.927 287 A HA -0.215 4.105 4.320 0.000 0.000 0.220 287 A C 2.372 179.990 177.584 0.056 0.000 1.185 287 A CA 2.833 54.869 52.037 -0.002 0.000 0.639 287 A CB -1.747 17.249 19.000 -0.007 0.000 0.820 287 A HN 1.080 nan 8.150 nan 0.000 0.451 288 T N -1.870 112.712 114.554 0.047 0.000 3.052 288 T HA 0.079 4.429 4.350 0.000 0.000 0.270 288 T C 0.606 175.359 174.700 0.087 0.000 1.147 288 T CA 0.614 62.753 62.100 0.066 0.000 1.089 288 T CB -0.789 68.108 68.868 0.047 0.000 0.875 288 T HN 0.354 nan 8.240 nan 0.000 0.541 289 I N 2.514 123.138 120.570 0.090 0.000 2.312 289 I HA 0.201 4.371 4.170 0.000 0.000 0.291 289 I C -0.431 175.790 176.117 0.173 0.000 1.031 289 I CA -0.863 60.498 61.300 0.101 0.000 1.293 289 I CB 0.708 38.745 38.000 0.062 0.000 1.403 289 I HN -0.015 nan 8.210 nan 0.000 0.484 290 D N 6.552 127.029 120.400 0.128 0.000 2.479 290 D HA -0.067 4.573 4.640 0.000 0.000 0.257 290 D C -0.378 175.993 176.300 0.118 0.000 1.230 290 D CA 0.525 54.580 54.000 0.091 0.000 0.912 290 D CB 0.041 40.858 40.800 0.028 0.000 1.130 290 D HN 0.274 nan 8.370 nan 0.000 0.515 291 Y N 1.042 121.356 120.300 0.024 0.000 2.691 291 Y HA 0.437 4.987 4.550 0.000 0.000 0.338 291 Y C -0.082 175.835 175.900 0.028 0.000 1.148 291 Y CA -1.336 56.777 58.100 0.021 0.000 1.430 291 Y CB -0.500 37.968 38.460 0.014 0.000 1.303 291 Y HN -0.046 nan 8.280 nan 0.000 0.499 292 V N 2.817 122.733 119.914 0.003 0.000 3.139 292 V HA -0.126 3.994 4.120 0.000 0.000 0.307 292 V C 1.586 177.695 176.094 0.025 0.000 1.095 292 V CA -0.044 62.240 62.300 -0.026 0.000 1.160 292 V CB 1.046 32.887 31.823 0.029 0.000 1.003 292 V HN 0.853 nan 8.190 nan 0.000 0.489 293 E N 1.993 122.196 120.200 0.006 0.000 2.501 293 E HA -0.107 4.243 4.350 0.000 0.000 0.203 293 E C 1.813 178.439 176.600 0.044 0.000 1.072 293 E CA 0.618 57.039 56.400 0.034 0.000 0.885 293 E CB -0.289 29.419 29.700 0.013 0.000 0.813 293 E HN 0.966 nan 8.360 nan 0.000 0.556 294 G N 0.705 109.536 108.800 0.052 0.000 3.094 294 G HA2 -0.063 3.897 3.960 0.000 0.000 0.208 294 G HA3 -0.063 3.897 3.960 0.000 0.000 0.208 294 G C 0.246 175.176 174.900 0.049 0.000 1.189 294 G CA 0.533 45.664 45.100 0.051 0.000 0.856 294 G HN 0.425 nan 8.290 nan 0.000 0.510 295 S N -0.780 114.954 115.700 0.056 0.000 3.514 295 S HA -0.311 4.159 4.470 0.000 0.000 0.634 295 S C 0.724 175.352 174.600 0.047 0.000 2.489 295 S CA 0.426 58.655 58.200 0.048 0.000 2.771 295 S CB -1.462 61.750 63.200 0.021 0.000 0.328 295 S HN 1.730 nan 8.310 nan 0.000 1.714 296 I N -0.373 120.208 120.570 0.019 0.000 6.313 296 I HA -0.133 4.037 4.170 0.000 0.000 0.126 296 I C -2.031 174.094 176.117 0.014 0.000 1.598 296 I CA 0.400 61.702 61.300 0.003 0.000 2.457 296 I CB -1.133 36.861 38.000 -0.009 0.000 3.027 296 I HN 0.717 nan 8.210 nan 0.000 0.280 297 P HA 0.095 nan 4.420 nan 0.000 0.266 297 P C -0.722 176.560 177.300 -0.029 0.000 1.195 297 P CA 0.097 63.196 63.100 -0.003 0.000 0.768 297 P CB 0.413 32.072 31.700 -0.067 0.000 0.838 298 R N 1.930 122.415 120.500 -0.025 0.000 2.294 298 R HA 0.390 4.730 4.340 0.000 0.000 0.319 298 R C 0.112 176.387 176.300 -0.041 0.000 0.984 298 R CA -0.822 55.262 56.100 -0.026 0.000 0.861 298 R CB 1.265 31.558 30.300 -0.011 0.000 1.104 298 R HN 0.401 nan 8.270 nan 0.000 0.451 299 E N 2.969 123.148 120.200 -0.035 0.000 2.280 299 E HA 0.107 4.457 4.350 0.000 0.000 0.264 299 E C -0.856 175.737 176.600 -0.012 0.000 1.064 299 E CA -0.724 55.656 56.400 -0.033 0.000 0.900 299 E CB 1.045 30.727 29.700 -0.030 0.000 1.123 299 E HN 0.697 nan 8.360 nan 0.000 0.418 300 E N -0.269 119.927 120.200 -0.008 0.000 2.376 300 E HA 0.264 4.614 4.350 0.000 0.000 0.266 300 E C 0.414 177.042 176.600 0.046 0.000 1.009 300 E CA 0.989 57.396 56.400 0.011 0.000 0.902 300 E CB -0.101 29.602 29.700 0.005 0.000 0.972 300 E HN 0.800 nan 8.360 nan 0.000 0.439 301 G N 3.430 112.282 108.800 0.087 0.000 2.238 301 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 301 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 301 G C 0.203 175.176 174.900 0.122 0.000 0.996 301 G CA 0.184 45.388 45.100 0.172 0.000 0.632 301 G HN 0.713 nan 8.290 nan 0.000 0.503 305 I N 2.102 122.566 120.570 -0.177 0.000 2.818 305 I HA 0.201 4.371 4.170 0.000 0.000 0.285 305 I C 1.069 177.004 176.117 -0.304 0.000 1.160 305 I CA 0.706 61.908 61.300 -0.163 0.000 1.370 305 I CB -0.627 37.261 38.000 -0.187 0.000 1.440 305 I HN 0.736 nan 8.210 nan 0.000 0.555 306 A N 5.579 128.129 122.820 -0.449 0.000 2.252 306 A HA 0.519 4.839 4.320 0.000 0.000 0.309 306 A C 0.333 177.462 177.584 -0.758 0.000 1.285 306 A CA -0.344 51.056 52.037 -1.062 0.000 0.900 306 A CB 0.659 18.739 19.000 -1.532 0.000 1.157 306 A HN 0.651 nan 8.150 nan 0.000 0.536 307 S N 1.701 117.123 115.700 -0.464 0.000 2.513 307 S HA 0.594 5.064 4.470 0.000 0.000 0.299 307 S C -0.101 174.541 174.600 0.070 0.000 1.087 307 S CA -0.426 57.683 58.200 -0.152 0.000 1.012 307 S CB 0.573 63.712 63.200 -0.102 0.000 1.044 307 S HN 0.528 nan 8.310 nan 0.000 0.485 308 Y N 2.965 123.401 120.300 0.226 0.000 2.476 308 Y HA 0.243 4.793 4.550 0.000 0.000 0.283 308 Y C 1.918 177.963 175.900 0.242 0.000 1.109 308 Y CA 0.068 58.334 58.100 0.278 0.000 1.246 308 Y CB 0.075 38.681 38.460 0.243 0.000 1.068 308 Y HN 0.546 nan 8.280 nan 0.000 0.552 309 L N 0.867 122.237 121.223 0.246 0.000 2.265 309 L HA -0.193 4.147 4.340 0.000 0.000 0.215 309 L C 1.059 177.729 176.870 -0.332 0.000 1.117 309 L CA 1.616 56.451 54.840 -0.008 0.000 0.782 309 L CB -0.970 41.063 42.059 -0.043 0.000 0.914 309 L HN 0.324 nan 8.230 nan 0.000 0.441 310 N N 0.493 119.131 118.700 -0.102 0.000 2.715 310 N HA -0.065 4.675 4.740 0.000 0.000 0.254 310 N C -0.145 175.345 175.510 -0.033 0.000 1.306 310 N CA -0.161 52.832 53.050 -0.095 0.000 0.956 310 N CB -0.182 38.340 38.487 0.059 0.000 1.296 310 N HN 0.186 nan 8.380 nan 0.000 0.512 311 F N -0.311 119.657 119.950 0.029 0.000 2.411 311 F HA 0.556 5.083 4.527 0.000 0.000 0.324 311 F C -0.298 175.514 175.800 0.019 0.000 1.086 311 F CA -1.444 56.574 58.000 0.029 0.000 1.028 311 F CB 0.515 39.523 39.000 0.014 0.000 1.284 311 F HN -0.255 nan 8.300 nan 0.000 0.501 312 L N 3.814 125.274 121.223 0.396 0.000 2.333 312 L HA 0.485 4.825 4.340 0.000 0.000 0.280 312 L C -1.234 175.732 176.870 0.159 0.000 1.004 312 L CA -0.715 54.299 54.840 0.290 0.000 0.820 312 L CB 1.501 43.689 42.059 0.215 0.000 1.247 312 L HN 0.580 nan 8.230 nan 0.000 0.416 313 I N 5.891 126.538 120.570 0.129 0.000 2.428 313 I HA 0.414 4.584 4.170 0.000 0.000 0.289 313 I C 0.306 176.387 176.117 -0.060 0.000 1.019 313 I CA -0.396 60.873 61.300 -0.050 0.000 1.351 313 I CB 1.446 39.454 38.000 0.013 0.000 1.412 313 I HN 0.443 nan 8.210 nan 0.000 0.513 314 V N 2.553 122.360 119.914 -0.179 0.000 2.888 314 V HA 0.479 4.599 4.120 0.000 0.000 0.309 314 V C -0.520 175.470 176.094 -0.174 0.000 1.114 314 V CA -1.367 60.843 62.300 -0.150 0.000 0.940 314 V CB 1.661 33.369 31.823 -0.192 0.000 1.021 314 V HN 0.801 nan 8.190 nan 0.000 0.426 315 N N 2.807 121.473 118.700 -0.056 0.000 2.394 315 N HA 0.430 5.170 4.740 0.000 0.000 0.282 315 N C 1.079 176.566 175.510 -0.038 0.000 1.351 315 N CA 0.752 53.790 53.050 -0.019 0.000 0.936 315 N CB 0.317 38.824 38.487 0.034 0.000 1.274 315 N HN 1.827 nan 8.380 nan 0.000 0.489 316 G N -0.410 108.334 108.800 -0.092 0.000 2.231 316 G HA2 0.066 4.026 3.960 0.000 0.000 0.206 316 G HA3 0.066 4.026 3.960 0.000 0.000 0.206 316 G C 0.171 174.866 174.900 -0.341 0.000 0.996 316 G CA -0.209 44.859 45.100 -0.054 0.000 0.645 316 G HN 1.151 nan 8.290 nan 0.000 0.498 317 G N -1.085 107.289 108.800 -0.710 0.000 2.550 317 G HA2 0.674 4.634 3.960 0.000 0.000 0.293 317 G HA3 0.674 4.634 3.960 0.000 0.000 0.293 317 G C -2.124 172.380 174.900 -0.661 0.000 1.402 317 G CA -0.450 44.123 45.100 -0.878 0.000 0.784 317 G HN 0.726 nan 8.290 nan 0.000 0.482 318 I N 0.157 120.415 120.570 -0.521 0.000 2.608 318 I HA 0.499 4.669 4.170 0.000 0.000 0.295 318 I C -0.617 175.356 176.117 -0.240 0.000 1.049 318 I CA -1.065 59.969 61.300 -0.443 0.000 1.063 318 I CB 2.164 39.797 38.000 -0.612 0.000 1.248 318 I HN 0.274 nan 8.210 nan 0.000 0.424 319 I N 7.085 127.587 120.570 -0.113 0.000 2.377 319 I HA 0.259 4.429 4.170 0.000 0.000 0.282 319 I C -0.328 175.821 176.117 0.054 0.000 1.091 319 I CA -0.557 60.742 61.300 -0.002 0.000 1.207 319 I CB 0.391 38.413 38.000 0.037 0.000 1.429 319 I HN 0.335 nan 8.210 nan 0.000 0.491 320 L N 9.300 130.537 121.223 0.023 0.000 2.331 320 L HA 0.524 4.865 4.340 0.000 0.000 0.278 320 L C -2.155 174.771 176.870 0.092 0.000 1.106 320 L CA -0.996 53.901 54.840 0.095 0.000 0.824 320 L CB 0.722 42.803 42.059 0.038 0.000 1.142 320 L HN 0.221 nan 8.230 nan 0.000 0.443 321 P HA 0.133 nan 4.420 nan 0.000 0.275 321 P C -1.555 175.672 177.300 -0.122 0.000 1.228 321 P CA -0.320 62.729 63.100 -0.085 0.000 0.786 321 P CB 1.058 32.687 31.700 -0.119 0.000 0.927 322 Q N 1.730 121.324 119.800 -0.343 0.000 2.323 322 Q HA 0.249 4.589 4.340 0.000 0.000 0.271 322 Q C -0.562 175.144 176.000 -0.489 0.000 1.048 322 Q CA -0.444 55.246 55.803 -0.189 0.000 0.792 322 Q CB 1.904 30.631 28.738 -0.019 0.000 1.280 322 Q HN 0.503 nan 8.270 nan 0.000 0.441 323 Y N -0.595 119.737 120.300 0.054 0.000 2.481 323 Y HA 0.270 4.820 4.550 0.000 0.000 0.247 323 Y C 1.419 177.356 175.900 0.061 0.000 1.151 323 Y CA 0.294 58.395 58.100 0.002 0.000 1.238 323 Y CB 1.017 39.420 38.460 -0.096 0.000 1.179 323 Y HN 0.932 nan 8.280 nan 0.000 0.524 324 G N 1.119 110.027 108.800 0.180 0.000 2.160 324 G HA2 -0.283 3.678 3.960 0.000 0.000 0.244 324 G HA3 -0.283 3.678 3.960 0.000 0.000 0.244 324 G C -0.491 174.516 174.900 0.179 0.000 1.022 324 G CA 0.308 45.499 45.100 0.152 0.000 0.741 324 G HN 0.359 nan 8.290 nan 0.000 0.508 325 D N -0.956 119.588 120.400 0.240 0.000 2.217 325 D HA 0.474 5.114 4.640 0.000 0.000 0.248 325 D C 1.280 177.698 176.300 0.196 0.000 1.008 325 D CA -0.489 53.648 54.000 0.228 0.000 0.914 325 D CB 0.964 41.936 40.800 0.287 0.000 1.182 325 D HN 0.098 nan 8.370 nan 0.000 0.451 326 E N 1.046 121.333 120.200 0.146 0.000 2.219 326 E HA -0.222 4.128 4.350 0.000 0.000 0.198 326 E C 0.285 176.943 176.600 0.096 0.000 0.998 326 E CA 1.073 57.535 56.400 0.103 0.000 0.818 326 E CB -0.016 29.731 29.700 0.078 0.000 0.741 326 E HN 0.460 nan 8.360 nan 0.000 0.477 327 N N 0.136 118.919 118.700 0.138 0.000 2.346 327 N HA 0.003 4.743 4.740 0.000 0.000 0.225 327 N C -0.024 175.471 175.510 -0.024 0.000 1.144 327 N CA -0.199 52.888 53.050 0.061 0.000 0.837 327 N CB 0.389 38.921 38.487 0.076 0.000 1.069 327 N HN 0.138 nan 8.380 nan 0.000 0.487 328 D N 0.613 121.065 120.400 0.088 0.000 2.137 328 D HA -0.101 4.539 4.640 0.000 0.000 0.202 328 D C 1.747 178.019 176.300 -0.046 0.000 0.970 328 D CA 1.049 55.090 54.000 0.067 0.000 0.837 328 D CB 0.248 41.156 40.800 0.180 0.000 0.981 328 D HN 0.089 nan 8.370 nan 0.000 0.475 329 Q N 0.130 119.921 119.800 -0.015 0.000 2.124 329 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 329 Q C 1.937 177.900 176.000 -0.062 0.000 0.977 329 Q CA 0.598 56.386 55.803 -0.025 0.000 0.850 329 Q CB -0.356 28.379 28.738 -0.005 0.000 0.901 329 Q HN 0.261 nan 8.270 nan 0.000 0.429 330 L N 0.017 121.188 121.223 -0.086 0.000 2.093 330 L HA 0.022 4.362 4.340 0.000 0.000 0.208 330 L C 1.880 178.651 176.870 -0.165 0.000 1.085 330 L CA 2.082 56.860 54.840 -0.104 0.000 0.755 330 L CB -0.968 41.038 42.059 -0.090 0.000 0.904 330 L HN 0.143 nan 8.230 nan 0.000 0.435 331 A N -0.750 121.880 122.820 -0.317 0.000 2.014 331 A HA -0.182 4.138 4.320 0.000 0.000 0.218 331 A C 2.428 179.897 177.584 -0.191 0.000 1.163 331 A CA 1.565 53.356 52.037 -0.411 0.000 0.652 331 A CB -0.521 17.814 19.000 -1.108 0.000 0.808 331 A HN 0.507 nan 8.150 nan 0.000 0.449 332 K N -0.520 119.800 120.400 -0.134 0.000 2.228 332 K HA -0.087 4.233 4.320 0.000 0.000 0.202 332 K C 2.161 178.730 176.600 -0.050 0.000 1.051 332 K CA 1.116 57.364 56.287 -0.066 0.000 0.960 332 K CB -0.086 32.392 32.500 -0.036 0.000 0.743 332 K HN 0.651 nan 8.250 nan 0.000 0.458 333 Q N 0.579 120.346 119.800 -0.055 0.000 2.020 333 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 333 Q C 1.856 177.838 176.000 -0.030 0.000 0.974 333 Q CA 1.342 57.123 55.803 -0.036 0.000 0.829 333 Q CB 0.088 28.805 28.738 -0.036 0.000 0.894 333 Q HN 0.375 nan 8.270 nan 0.000 0.433 334 Q N 0.074 119.852 119.800 -0.037 0.000 2.181 334 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 334 Q C 2.162 178.162 176.000 -0.001 0.000 0.980 334 Q CA 1.892 57.686 55.803 -0.015 0.000 0.862 334 Q CB -0.152 28.580 28.738 -0.010 0.000 0.905 334 Q HN 0.492 nan 8.270 nan 0.000 0.429 335 V N -2.101 117.808 119.914 -0.009 0.000 2.788 335 V HA -0.140 3.981 4.120 0.000 0.000 0.251 335 V C 2.133 178.255 176.094 0.046 0.000 1.068 335 V CA 1.356 63.660 62.300 0.006 0.000 1.090 335 V CB -0.458 31.301 31.823 -0.106 0.000 0.710 335 V HN 0.106 nan 8.190 nan 0.000 0.467 336 Q N 1.098 120.903 119.800 0.008 0.000 2.084 336 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 336 Q C 1.478 177.487 176.000 0.014 0.000 0.978 336 Q CA 1.454 57.268 55.803 0.018 0.000 0.844 336 Q CB -0.353 28.385 28.738 -0.000 0.000 0.898 336 Q HN 0.764 nan 8.270 nan 0.000 0.426 340 P HA -0.089 nan 4.420 nan 0.000 0.239 340 P C 0.445 177.768 177.300 0.039 0.000 1.184 340 P CA 1.262 64.378 63.100 0.025 0.000 0.760 340 P CB 0.273 31.970 31.700 -0.005 0.000 0.884 341 D N -1.038 119.400 120.400 0.063 0.000 2.417 341 D HA 0.026 4.666 4.640 0.000 0.000 0.207 341 D C 0.563 176.897 176.300 0.058 0.000 1.075 341 D CA 0.049 54.083 54.000 0.057 0.000 0.851 341 D CB 0.185 41.018 40.800 0.055 0.000 0.976 341 D HN 0.224 nan 8.370 nan 0.000 0.505 342 R N 0.430 120.968 120.500 0.064 0.000 2.740 342 R HA 0.436 4.776 4.340 0.000 0.000 0.282 342 R C -0.379 175.920 176.300 -0.002 0.000 0.969 342 R CA -0.920 55.181 56.100 0.002 0.000 0.918 342 R CB 2.038 32.286 30.300 -0.087 0.000 1.175 342 R HN -0.176 nan 8.270 nan 0.000 0.464 343 K N 2.093 122.503 120.400 0.018 0.000 2.310 343 K HA 0.144 4.464 4.320 0.000 0.000 0.290 343 K C -0.670 175.943 176.600 0.022 0.000 1.077 343 K CA -0.314 56.023 56.287 0.084 0.000 0.922 343 K CB 0.793 33.439 32.500 0.244 0.000 1.057 343 K HN 0.353 nan 8.250 nan 0.000 0.479 344 V N 5.986 125.897 119.914 -0.004 0.000 2.387 344 V HA 0.072 4.192 4.120 0.000 0.000 0.260 344 V C -0.129 175.977 176.094 0.021 0.000 1.054 344 V CA -0.585 61.686 62.300 -0.049 0.000 0.967 344 V CB 0.916 32.700 31.823 -0.065 0.000 1.036 344 V HN 0.478 nan 8.190 nan 0.000 0.481 345 V N 5.081 125.027 119.914 0.053 0.000 2.407 345 V HA 0.628 4.748 4.120 0.000 0.000 0.278 345 V C 0.914 177.037 176.094 0.048 0.000 1.037 345 V CA -0.227 62.131 62.300 0.097 0.000 0.900 345 V CB 1.386 33.336 31.823 0.213 0.000 0.983 345 V HN 0.876 nan 8.190 nan 0.000 0.459 346 G N 3.308 112.130 108.800 0.037 0.000 2.451 346 G HA2 0.647 4.607 3.960 0.000 0.000 0.303 346 G HA3 0.647 4.607 3.960 0.000 0.000 0.303 346 G C -1.077 173.833 174.900 0.018 0.000 1.166 346 G CA -0.458 44.658 45.100 0.026 0.000 0.884 346 G HN 0.627 nan 8.290 nan 0.000 0.514 347 V N 1.211 121.121 119.914 -0.006 0.000 2.891 347 V HA 0.375 4.495 4.120 0.000 0.000 0.304 347 V C -0.720 175.333 176.094 -0.068 0.000 1.171 347 V CA -1.181 61.105 62.300 -0.023 0.000 0.943 347 V CB 2.115 33.925 31.823 -0.022 0.000 1.037 347 V HN 0.686 nan 8.190 nan 0.000 0.427 348 R N 2.608 123.076 120.500 -0.052 0.000 2.291 348 R HA 0.288 4.628 4.340 0.000 0.000 0.333 348 R C 0.713 176.962 176.300 -0.084 0.000 1.082 348 R CA 0.094 56.149 56.100 -0.076 0.000 0.948 348 R CB 0.476 30.768 30.300 -0.012 0.000 1.009 348 R HN 0.941 nan 8.270 nan 0.000 0.460 349 T N -1.023 113.420 114.554 -0.184 0.000 3.268 349 T HA 0.188 4.538 4.350 0.000 0.000 0.258 349 T C 0.705 175.386 174.700 -0.031 0.000 0.966 349 T CA -0.580 61.450 62.100 -0.116 0.000 0.952 349 T CB 0.128 68.903 68.868 -0.155 0.000 1.132 349 T HN 0.382 nan 8.240 nan 0.000 0.536 350 E N 1.265 121.482 120.200 0.028 0.000 2.028 350 E HA -0.136 4.214 4.350 0.000 0.000 0.191 350 E C 1.887 178.560 176.600 0.122 0.000 0.988 350 E CA 0.941 57.404 56.400 0.106 0.000 0.799 350 E CB -0.140 29.661 29.700 0.169 0.000 0.755 350 E HN 0.382 nan 8.360 nan 0.000 0.447 351 E N 0.785 121.168 120.200 0.304 0.000 2.187 351 E HA -0.179 4.171 4.350 0.000 0.000 0.199 351 E C 1.778 178.702 176.600 0.540 0.000 1.004 351 E CA 1.035 57.731 56.400 0.493 0.000 0.813 351 E CB -0.100 29.790 29.700 0.316 0.000 0.736 351 E HN 0.338 nan 8.360 nan 0.000 0.468 352 I N -0.746 120.059 120.570 0.393 0.000 2.716 352 I HA -0.100 4.070 4.170 0.000 0.000 0.259 352 I C 2.101 178.483 176.117 0.442 0.000 1.172 352 I CA 0.681 62.306 61.300 0.541 0.000 1.478 352 I CB -0.212 37.951 38.000 0.271 0.000 1.104 352 I HN 0.070 nan 8.210 nan 0.000 0.439 353 A N 0.331 123.286 122.820 0.225 0.000 2.015 353 A HA -0.189 4.131 4.320 0.000 0.000 0.219 353 A C 1.956 179.535 177.584 -0.008 0.000 1.163 353 A CA 1.259 53.340 52.037 0.072 0.000 0.646 353 A CB -0.741 18.245 19.000 -0.023 0.000 0.806 353 A HN 0.393 nan 8.150 nan 0.000 0.448 354 Y N -0.087 120.289 120.300 0.127 0.000 2.421 354 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 354 Y C 2.527 178.357 175.900 -0.116 0.000 1.136 354 Y CA 0.672 58.790 58.100 0.030 0.000 1.255 354 Y CB -0.559 37.954 38.460 0.089 0.000 0.991 354 Y HN 0.335 nan 8.280 nan 0.000 0.552 355 G N -1.681 107.086 108.800 -0.056 0.000 2.683 355 G HA2 0.306 4.266 3.960 0.000 0.000 0.213 355 G HA3 0.306 4.266 3.960 0.000 0.000 0.213 355 G C 1.363 176.121 174.900 -0.237 0.000 1.142 355 G CA 0.551 45.297 45.100 -0.590 0.000 0.793 355 G HN 0.518 nan 8.290 nan 0.000 0.534 356 G N -2.168 106.567 108.800 -0.109 0.000 2.198 356 G HA2 0.351 4.311 3.960 0.000 0.000 0.156 356 G HA3 0.351 4.311 3.960 0.000 0.000 0.156 356 G C 0.391 175.056 174.900 -0.391 0.000 1.012 356 G CA 0.177 45.079 45.100 -0.329 0.000 0.692 356 G HN 1.386 nan 8.290 nan 0.000 0.492 357 G N -0.725 108.080 108.800 0.008 0.000 2.650 357 G HA2 0.674 4.634 3.960 0.000 0.000 0.310 357 G HA3 0.674 4.634 3.960 0.000 0.000 0.310 357 G C -1.038 174.050 174.900 0.313 0.000 1.270 357 G CA 0.303 45.467 45.100 0.106 0.000 0.810 357 G HN 0.679 nan 8.290 nan 0.000 0.493 358 N N -2.373 116.516 118.700 0.315 0.000 3.439 358 N HA 0.383 5.123 4.740 0.000 0.000 0.313 358 N C 1.541 177.149 175.510 0.164 0.000 1.598 358 N CA -0.796 52.388 53.050 0.222 0.000 0.830 358 N CB 1.182 39.782 38.487 0.188 0.000 1.849 358 N HN 0.300 nan 8.380 nan 0.000 0.598 359 I N 0.375 120.996 120.570 0.084 0.000 2.182 359 I HA -0.372 3.798 4.170 0.000 0.000 0.248 359 I C 1.891 178.087 176.117 0.131 0.000 1.073 359 I CA 1.646 62.973 61.300 0.046 0.000 1.335 359 I CB -0.415 37.623 38.000 0.062 0.000 1.031 359 I HN 0.585 nan 8.210 nan 0.000 0.420 360 H N 0.491 119.606 119.070 0.075 0.000 2.299 360 H HA -0.141 4.415 4.556 0.000 0.000 0.302 360 H C 2.369 177.780 175.328 0.138 0.000 1.078 360 H CA 1.937 58.035 56.048 0.084 0.000 1.323 360 H CB -0.403 29.387 29.762 0.047 0.000 1.381 360 H HN 0.346 nan 8.280 nan 0.000 0.498 361 C N 0.949 120.388 119.300 0.232 0.000 2.397 361 C HA -0.109 4.351 4.460 0.000 0.000 0.286 361 C C 2.169 177.405 174.990 0.410 0.000 1.308 361 C CA 1.224 60.440 59.018 0.330 0.000 1.805 361 C CB -1.480 26.558 27.740 0.495 0.000 1.952 361 C HN 0.722 nan 8.230 nan 0.000 0.518 362 I N -0.214 120.482 120.570 0.211 0.000 3.816 362 I HA 0.296 4.466 4.170 0.000 0.000 0.334 362 I C 0.193 176.356 176.117 0.076 0.000 1.551 362 I CA 0.068 61.431 61.300 0.103 0.000 1.153 362 I CB -0.397 37.469 38.000 -0.223 0.000 1.197 362 I HN 0.306 nan 8.210 nan 0.000 0.439 363 T N -1.462 113.146 114.554 0.089 0.000 2.843 363 T HA 0.658 5.008 4.350 0.000 0.000 0.302 363 T C -1.010 173.754 174.700 0.106 0.000 1.232 363 T CA -0.608 61.557 62.100 0.109 0.000 1.009 363 T CB 2.530 71.452 68.868 0.090 0.000 1.254 363 T HN 0.235 nan 8.240 nan 0.000 0.504 364 Q N 1.698 121.612 119.800 0.191 0.000 2.280 364 Q HA 0.385 4.726 4.340 0.000 0.000 0.259 364 Q C -1.496 174.702 176.000 0.330 0.000 0.964 364 Q CA -0.535 55.398 55.803 0.217 0.000 0.844 364 Q CB 1.817 30.687 28.738 0.221 0.000 1.334 364 Q HN 0.821 nan 8.270 nan 0.000 0.423 365 Q N 2.651 122.617 119.800 0.277 0.000 2.230 365 Q HA 0.333 4.673 4.340 0.000 0.000 0.253 365 Q C -1.067 175.104 176.000 0.285 0.000 0.919 365 Q CA -0.485 55.472 55.803 0.258 0.000 0.908 365 Q CB 1.639 30.470 28.738 0.156 0.000 1.245 365 Q HN 0.747 nan 8.270 nan 0.000 0.437 366 Q N 4.206 124.072 119.800 0.109 0.000 2.400 366 Q HA 0.359 4.699 4.340 0.000 0.000 0.255 366 Q C -2.269 173.605 176.000 -0.211 0.000 1.008 366 Q CA -2.063 53.502 55.803 -0.397 0.000 0.841 366 Q CB 1.410 29.835 28.738 -0.521 0.000 1.220 366 Q HN 0.446 nan 8.270 nan 0.000 0.474 367 P HA 0.006 nan 4.420 nan 0.000 0.269 367 P C -0.983 176.277 177.300 -0.066 0.000 1.209 367 P CA 0.040 63.112 63.100 -0.047 0.000 0.776 367 P CB 0.806 32.514 31.700 0.014 0.000 0.876 368 A N 2.417 125.222 122.820 -0.025 0.000 2.366 368 A HA 0.396 4.716 4.320 0.000 0.000 0.272 368 A C 1.396 178.979 177.584 -0.002 0.000 1.135 368 A CA 0.123 52.150 52.037 -0.016 0.000 0.804 368 A CB -0.291 18.709 19.000 -0.001 0.000 1.064 368 A HN 0.646 nan 8.150 nan 0.000 0.499 369 T N 0.951 115.506 114.554 0.002 0.000 3.038 369 T HA 0.217 4.567 4.350 0.000 0.000 0.244 369 T C 0.733 175.442 174.700 0.014 0.000 1.016 369 T CA 0.146 62.254 62.100 0.014 0.000 1.098 369 T CB -0.348 68.538 68.868 0.030 0.000 0.954 369 T HN 0.350 nan 8.240 nan 0.000 0.469 370 L N 0.000 121.231 121.223 0.013 0.000 2.949 370 L HA 0.000 4.340 4.340 0.000 0.000 0.249 370 L CA 0.000 54.848 54.840 0.014 0.000 0.813 370 L CB 0.000 42.068 42.059 0.014 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502