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 1wnb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQHKLLINGE LVSGEGEKQP VYNPATGDVL LEIAEASAEQ VDAAVRAADA DATA SEQUENCE AFAEWGQTTP KVRAECLLKL ADVIEENGQV FAELESRNCG KPLHSAFNDE DATA SEQUENCE IPAIVDVFRF FAGAARCLNG LAAGEYLEGH TSMIRRDPLG VVASIAPWNY DATA SEQUENCE PLMMAAWKLA PALAAGNCVV LKPSEITPLT ALKLAELAKD IFPAGVVNIL DATA SEQUENCE FGRGKTVGDP LTGHPKVRMV SLTGSIATGE HIISHTASSI KRTHMELGGK DATA SEQUENCE APVIVFDDAD IEAVVEGVRT FGYYNAGQDC TAACRIYAQK GIYDTLVEKL DATA SEQUENCE GAAVATLKSG APDDESTELG PLSSLAHLER VGKAVEEAKA TGHIKVITGG DATA SEQUENCE EKRKGNGYYY APTLLAGALQ DDAIVQKEVF GPVVSVTPFD NEEQVVNWAN DATA SEQUENCE DSQYGLASSV WTKDVGRAHR VSARLQYGCT WVNTHFMLVS EMPHGGQKLS DATA SEQUENCE GYGKDMSLYG LEDYTVVRHV MVKH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 2.285 122.062 119.800 -0.038 0.000 2.290 2 Q HA 0.503 4.843 4.340 0.001 0.000 0.259 2 Q C 0.722 176.689 176.000 -0.056 0.000 0.941 2 Q CA -0.003 55.745 55.803 -0.092 0.000 0.912 2 Q CB 0.857 29.543 28.738 -0.086 0.000 1.244 2 Q HN 0.639 nan 8.270 nan 0.000 0.441 3 H N 1.164 120.193 119.070 -0.068 0.000 3.230 3 H HA 0.435 4.991 4.556 0.001 0.000 0.259 3 H C -0.601 174.674 175.328 -0.087 0.000 1.195 3 H CA -0.481 55.502 56.048 -0.110 0.000 1.112 3 H CB 0.820 30.502 29.762 -0.132 0.000 1.638 3 H HN 0.289 nan 8.280 nan 0.000 0.624 4 K N 1.795 122.123 120.400 -0.120 0.000 2.098 4 K HA 0.449 4.769 4.320 0.001 0.000 0.258 4 K C -0.081 176.530 176.600 0.017 0.000 0.973 4 K CA -0.759 55.513 56.287 -0.025 0.000 0.898 4 K CB 2.484 34.925 32.500 -0.100 0.000 1.057 4 K HN 0.027 nan 8.250 nan 0.000 0.447 5 L N 1.858 123.112 121.223 0.051 0.000 2.466 5 L HA 0.350 4.690 4.340 0.001 0.000 0.257 5 L C 0.014 176.904 176.870 0.033 0.000 1.189 5 L CA -0.695 54.183 54.840 0.062 0.000 0.813 5 L CB 0.161 42.268 42.059 0.080 0.000 1.118 5 L HN 0.377 nan 8.230 nan 0.000 0.471 6 L N 3.303 124.544 121.223 0.030 0.000 2.305 6 L HA 0.589 4.929 4.340 0.001 0.000 0.284 6 L C -0.961 175.914 176.870 0.008 0.000 1.013 6 L CA -0.304 54.544 54.840 0.014 0.000 0.819 6 L CB 1.158 43.224 42.059 0.010 0.000 1.227 6 L HN 0.562 nan 8.230 nan 0.000 0.417 7 I N 5.108 125.680 120.570 0.004 0.000 2.534 7 I HA 0.224 4.395 4.170 0.001 0.000 0.286 7 I C -0.134 175.981 176.117 -0.003 0.000 1.094 7 I CA -0.614 60.686 61.300 -0.001 0.000 1.055 7 I CB 1.692 39.697 38.000 0.009 0.000 1.225 7 I HN 0.677 nan 8.210 nan 0.000 0.435 8 N N 4.824 123.517 118.700 -0.011 0.000 2.738 8 N HA -0.184 4.557 4.740 0.001 0.000 0.249 8 N C 0.804 176.313 175.510 -0.002 0.000 1.047 8 N CA 1.423 54.469 53.050 -0.007 0.000 0.707 8 N CB -0.683 37.805 38.487 0.002 0.000 0.937 8 N HN 1.165 nan 8.380 nan 0.000 0.545 9 G N -1.445 107.352 108.800 -0.006 0.000 2.155 9 G HA2 -0.296 3.664 3.960 0.001 0.000 0.257 9 G HA3 -0.296 3.664 3.960 0.001 0.000 0.257 9 G C -0.425 174.477 174.900 0.002 0.000 0.983 9 G CA 0.763 45.863 45.100 0.001 0.000 0.676 9 G HN 0.560 nan 8.290 nan 0.000 0.528 10 E N -0.548 119.653 120.200 0.002 0.000 2.266 10 E HA 0.561 4.912 4.350 0.001 0.000 0.268 10 E C 0.052 176.652 176.600 0.001 0.000 0.879 10 E CA -0.854 55.547 56.400 0.001 0.000 0.762 10 E CB 1.698 31.400 29.700 0.004 0.000 1.199 10 E HN 0.238 nan 8.360 nan 0.000 0.422 11 L N 2.017 123.236 121.223 -0.006 0.000 2.260 11 L HA 0.402 4.742 4.340 0.001 0.000 0.289 11 L C 0.020 176.886 176.870 -0.008 0.000 1.057 11 L CA -0.921 53.911 54.840 -0.013 0.000 0.811 11 L CB 0.706 42.744 42.059 -0.034 0.000 1.184 11 L HN 0.241 nan 8.230 nan 0.000 0.429 12 V N -0.211 119.707 119.914 0.007 0.000 2.760 12 V HA 0.521 4.642 4.120 0.001 0.000 0.309 12 V C 0.086 176.207 176.094 0.046 0.000 1.077 12 V CA -0.690 61.624 62.300 0.023 0.000 0.910 12 V CB 1.688 33.527 31.823 0.026 0.000 1.008 12 V HN 0.635 nan 8.190 nan 0.000 0.424 13 S N 2.967 118.705 115.700 0.063 0.000 2.549 13 S HA 0.481 4.951 4.470 0.001 0.000 0.283 13 S C 0.888 175.538 174.600 0.084 0.000 1.320 13 S CA 0.328 58.589 58.200 0.102 0.000 1.058 13 S CB 0.914 64.177 63.200 0.104 0.000 0.882 13 S HN 1.545 nan 8.310 nan 0.000 0.498 14 G N 1.471 110.330 108.800 0.099 0.000 2.414 14 G HA2 0.144 4.104 3.960 0.001 0.000 0.236 14 G HA3 0.144 4.104 3.960 0.001 0.000 0.236 14 G C 0.109 175.053 174.900 0.074 0.000 1.293 14 G CA -0.331 44.830 45.100 0.101 0.000 0.869 14 G HN 0.821 nan 8.290 nan 0.000 0.556 15 E N 0.734 120.974 120.200 0.066 0.000 2.501 15 E HA 0.212 4.563 4.350 0.001 0.000 0.200 15 E C 1.466 178.096 176.600 0.050 0.000 1.016 15 E CA -0.126 56.303 56.400 0.050 0.000 0.921 15 E CB 0.672 30.398 29.700 0.042 0.000 1.034 15 E HN 0.568 nan 8.360 nan 0.000 0.468 16 G N 0.414 109.254 108.800 0.066 0.000 2.531 16 G HA2 0.153 4.114 3.960 0.001 0.000 0.281 16 G HA3 0.153 4.114 3.960 0.001 0.000 0.281 16 G C -0.534 174.405 174.900 0.065 0.000 1.382 16 G CA -0.551 44.587 45.100 0.063 0.000 1.045 16 G HN 0.102 nan 8.290 nan 0.000 0.533 17 E N -0.183 120.054 120.200 0.062 0.000 2.384 17 E HA 0.160 4.511 4.350 0.001 0.000 0.266 17 E C 0.052 176.705 176.600 0.088 0.000 1.012 17 E CA -0.050 56.384 56.400 0.058 0.000 0.901 17 E CB 0.428 30.155 29.700 0.045 0.000 0.967 17 E HN 0.202 nan 8.360 nan 0.000 0.435 18 K N 3.056 123.493 120.400 0.061 0.000 2.382 18 K HA 0.066 4.386 4.320 0.001 0.000 0.275 18 K C -0.334 176.316 176.600 0.084 0.000 1.009 18 K CA 0.098 56.419 56.287 0.057 0.000 0.970 18 K CB 0.620 33.120 32.500 0.000 0.000 0.934 18 K HN 0.400 nan 8.250 nan 0.000 0.479 19 Q N 2.496 122.371 119.800 0.126 0.000 2.331 19 Q HA 0.337 4.677 4.340 0.001 0.000 0.272 19 Q C -2.565 173.476 176.000 0.069 0.000 1.062 19 Q CA -2.241 53.646 55.803 0.140 0.000 0.806 19 Q CB 1.960 30.858 28.738 0.266 0.000 1.312 19 Q HN 0.427 nan 8.270 nan 0.000 0.431 20 P HA 0.140 nan 4.420 nan 0.000 0.271 20 P C -0.538 176.653 177.300 -0.182 0.000 1.216 20 P CA -0.153 62.843 63.100 -0.174 0.000 0.771 20 P CB 0.788 32.331 31.700 -0.262 0.000 0.864 21 V N 4.839 124.591 119.914 -0.270 0.000 2.409 21 V HA 0.284 4.404 4.120 0.001 0.000 0.291 21 V C -0.343 175.602 176.094 -0.248 0.000 1.020 21 V CA -0.531 61.681 62.300 -0.147 0.000 0.848 21 V CB 0.738 32.534 31.823 -0.045 0.000 0.990 21 V HN 0.393 nan 8.190 nan 0.000 0.430 22 Y N 2.343 122.683 120.300 0.067 0.000 2.352 22 Y HA 0.307 4.857 4.550 0.001 0.000 0.326 22 Y C 0.829 176.756 175.900 0.045 0.000 1.166 22 Y CA -0.344 57.798 58.100 0.071 0.000 1.182 22 Y CB 1.010 39.559 38.460 0.148 0.000 1.216 22 Y HN 0.641 nan 8.280 nan 0.000 0.474 23 N N 4.562 123.360 118.700 0.162 0.000 2.415 23 N HA 0.113 4.854 4.740 0.001 0.000 0.250 23 N C -1.915 173.581 175.510 -0.024 0.000 1.127 23 N CA -1.588 51.501 53.050 0.064 0.000 0.945 23 N CB 0.797 39.298 38.487 0.024 0.000 1.196 23 N HN 0.326 nan 8.380 nan 0.000 0.499 24 P HA -0.096 nan 4.420 nan 0.000 0.222 24 P C 0.693 177.755 177.300 -0.398 0.000 1.147 24 P CA 0.656 63.618 63.100 -0.230 0.000 0.790 24 P CB 0.169 31.895 31.700 0.043 0.000 0.780 25 A N -0.063 122.638 122.820 -0.199 0.000 2.067 25 A HA -0.075 4.245 4.320 0.001 0.000 0.219 25 A C 1.973 179.537 177.584 -0.035 0.000 1.158 25 A CA 2.176 54.160 52.037 -0.088 0.000 0.661 25 A CB -1.309 17.710 19.000 0.031 0.000 0.801 25 A HN 0.374 nan 8.150 nan 0.000 0.452 26 T N -6.678 107.798 114.554 -0.130 0.000 2.975 26 T HA 0.428 4.779 4.350 0.001 0.000 0.261 26 T C 1.420 176.019 174.700 -0.168 0.000 0.984 26 T CA 1.030 63.072 62.100 -0.097 0.000 0.911 26 T CB 0.309 69.156 68.868 -0.034 0.000 1.127 26 T HN 1.618 nan 8.240 nan 0.000 0.514 27 G N 1.755 110.352 108.800 -0.340 0.000 2.189 27 G HA2 -0.229 3.731 3.960 0.001 0.000 0.267 27 G HA3 -0.229 3.731 3.960 0.001 0.000 0.267 27 G C -0.296 174.669 174.900 0.108 0.000 0.975 27 G CA 0.282 45.230 45.100 -0.252 0.000 0.644 27 G HN 0.609 nan 8.290 nan 0.000 0.537 28 D N 0.008 120.466 120.400 0.096 0.000 2.339 28 D HA 0.438 5.078 4.640 0.001 0.000 0.245 28 D C 0.926 177.331 176.300 0.174 0.000 1.115 28 D CA -0.276 53.803 54.000 0.133 0.000 0.917 28 D CB 1.499 42.327 40.800 0.047 0.000 1.192 28 D HN 0.136 nan 8.370 nan 0.000 0.428 29 V N 3.112 123.052 119.914 0.044 0.000 2.521 29 V HA -0.000 4.120 4.120 0.001 0.000 0.286 29 V C 1.662 177.692 176.094 -0.107 0.000 1.034 29 V CA -0.005 62.177 62.300 -0.197 0.000 1.045 29 V CB 0.655 32.324 31.823 -0.257 0.000 0.974 29 V HN 0.462 nan 8.190 nan 0.000 0.480 30 L N 5.076 126.232 121.223 -0.112 0.000 2.049 30 L HA 0.073 4.414 4.340 0.001 0.000 0.203 30 L C 0.259 177.077 176.870 -0.086 0.000 1.074 30 L CA 1.196 55.995 54.840 -0.068 0.000 0.749 30 L CB -0.022 42.012 42.059 -0.042 0.000 0.907 30 L HN 0.646 nan 8.230 nan 0.000 0.439 31 L N -4.492 116.658 121.223 -0.123 0.000 2.892 31 L HA 0.478 4.819 4.340 0.001 0.000 0.269 31 L C -1.171 175.599 176.870 -0.167 0.000 1.058 31 L CA -1.392 53.369 54.840 -0.131 0.000 0.923 31 L CB 1.081 43.072 42.059 -0.112 0.000 1.518 31 L HN -0.094 nan 8.230 nan 0.000 0.402 32 E N 0.957 121.059 120.200 -0.163 0.000 2.204 32 E HA 0.787 5.137 4.350 0.001 0.000 0.276 32 E C -1.043 175.429 176.600 -0.212 0.000 0.974 32 E CA -0.584 55.722 56.400 -0.157 0.000 0.815 32 E CB 2.630 32.261 29.700 -0.115 0.000 1.119 32 E HN 0.523 nan 8.360 nan 0.000 0.393 33 I N 1.503 121.932 120.570 -0.235 0.000 2.533 33 I HA 0.347 4.518 4.170 0.001 0.000 0.290 33 I C -0.338 175.685 176.117 -0.157 0.000 1.056 33 I CA -0.947 60.139 61.300 -0.357 0.000 1.057 33 I CB 1.999 39.511 38.000 -0.812 0.000 1.240 33 I HN 0.510 nan 8.210 nan 0.000 0.423 34 A N 5.622 128.394 122.820 -0.079 0.000 2.401 34 A HA 0.344 4.665 4.320 0.001 0.000 0.259 34 A C 0.125 177.862 177.584 0.255 0.000 1.103 34 A CA -0.253 51.829 52.037 0.076 0.000 0.789 34 A CB 0.124 19.143 19.000 0.032 0.000 1.035 34 A HN 0.762 nan 8.150 nan 0.000 0.491 35 E N 0.957 121.349 120.200 0.320 0.000 2.371 35 E HA 0.399 4.749 4.350 0.001 0.000 0.257 35 E C 0.399 177.121 176.600 0.204 0.000 1.134 35 E CA -0.164 56.443 56.400 0.345 0.000 0.919 35 E CB 0.704 30.472 29.700 0.114 0.000 1.025 35 E HN 0.783 nan 8.360 nan 0.000 0.438 36 A N 1.732 124.649 122.820 0.161 0.000 2.477 36 A HA 0.155 4.476 4.320 0.001 0.000 0.246 36 A C 0.413 178.036 177.584 0.066 0.000 1.078 36 A CA -0.222 51.875 52.037 0.100 0.000 0.770 36 A CB 0.032 19.080 19.000 0.080 0.000 1.011 36 A HN 0.575 nan 8.150 nan 0.000 0.494 37 S N 1.942 117.678 115.700 0.059 0.000 2.624 37 S HA 0.478 4.949 4.470 0.001 0.000 0.263 37 S C 1.416 176.043 174.600 0.045 0.000 1.287 37 S CA -0.143 58.086 58.200 0.048 0.000 0.990 37 S CB 1.008 64.235 63.200 0.044 0.000 0.950 37 S HN 1.674 nan 8.310 nan 0.000 0.561 38 A N 0.775 123.620 122.820 0.043 0.000 1.917 38 A HA -0.165 4.156 4.320 0.001 0.000 0.219 38 A C 2.104 179.722 177.584 0.056 0.000 1.182 38 A CA 1.939 54.006 52.037 0.050 0.000 0.633 38 A CB -1.147 17.880 19.000 0.045 0.000 0.819 38 A HN 0.953 nan 8.150 nan 0.000 0.448 39 E N -0.777 119.452 120.200 0.049 0.000 2.107 39 E HA -0.183 4.167 4.350 0.001 0.000 0.191 39 E C 2.309 178.937 176.600 0.047 0.000 0.982 39 E CA 1.108 57.537 56.400 0.049 0.000 0.809 39 E CB -0.169 29.555 29.700 0.041 0.000 0.756 39 E HN 0.749 nan 8.360 nan 0.000 0.459 40 Q N 0.346 120.172 119.800 0.044 0.000 2.079 40 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 40 Q C 2.402 178.421 176.000 0.032 0.000 0.974 40 Q CA 1.218 57.045 55.803 0.039 0.000 0.840 40 Q CB 0.024 28.790 28.738 0.046 0.000 0.898 40 Q HN 0.141 nan 8.270 nan 0.000 0.430 41 V N 1.399 121.336 119.914 0.038 0.000 2.233 41 V HA -0.307 3.814 4.120 0.001 0.000 0.247 41 V C 1.936 178.036 176.094 0.010 0.000 1.050 41 V CA 2.251 64.568 62.300 0.030 0.000 1.010 41 V CB -0.713 31.142 31.823 0.053 0.000 0.637 41 V HN 0.430 nan 8.190 nan 0.000 0.444 42 D N 0.291 120.728 120.400 0.062 0.000 2.106 42 D HA -0.206 4.434 4.640 0.001 0.000 0.191 42 D C 2.084 178.388 176.300 0.006 0.000 0.997 42 D CA 1.813 55.864 54.000 0.084 0.000 0.834 42 D CB -0.264 40.642 40.800 0.176 0.000 0.956 42 D HN 0.376 nan 8.370 nan 0.000 0.448 43 A N 0.394 123.226 122.820 0.021 0.000 1.917 43 A HA -0.056 4.265 4.320 0.001 0.000 0.219 43 A C 2.406 179.976 177.584 -0.023 0.000 1.182 43 A CA 2.523 54.564 52.037 0.007 0.000 0.633 43 A CB -1.200 17.811 19.000 0.018 0.000 0.819 43 A HN 0.380 nan 8.150 nan 0.000 0.448 44 A N -0.763 122.037 122.820 -0.033 0.000 1.902 44 A HA 0.014 4.334 4.320 0.001 0.000 0.217 44 A C 2.189 179.718 177.584 -0.093 0.000 1.181 44 A CA 1.789 53.797 52.037 -0.047 0.000 0.623 44 A CB -0.806 18.175 19.000 -0.033 0.000 0.818 44 A HN 0.431 nan 8.150 nan 0.000 0.443 45 V N -0.239 119.571 119.914 -0.174 0.000 2.548 45 V HA -0.179 3.941 4.120 0.001 0.000 0.249 45 V C 2.563 178.535 176.094 -0.203 0.000 1.055 45 V CA 1.889 64.021 62.300 -0.280 0.000 1.065 45 V CB -0.774 30.644 31.823 -0.675 0.000 0.681 45 V HN 0.496 nan 8.190 nan 0.000 0.462 46 R N 0.175 120.594 120.500 -0.135 0.000 2.073 46 R HA -0.004 4.336 4.340 0.001 0.000 0.229 46 R C 2.477 178.773 176.300 -0.006 0.000 1.120 46 R CA 1.284 57.362 56.100 -0.036 0.000 0.967 46 R CB -0.502 29.807 30.300 0.015 0.000 0.862 46 R HN 0.508 nan 8.270 nan 0.000 0.436 47 A N 1.457 124.269 122.820 -0.014 0.000 1.902 47 A HA -0.136 4.184 4.320 0.001 0.000 0.217 47 A C 2.383 179.972 177.584 0.007 0.000 1.181 47 A CA 1.748 53.786 52.037 0.001 0.000 0.623 47 A CB -0.662 18.333 19.000 -0.008 0.000 0.818 47 A HN 0.386 nan 8.150 nan 0.000 0.443 48 A N -0.064 122.745 122.820 -0.018 0.000 1.908 48 A HA -0.236 4.085 4.320 0.001 0.000 0.218 48 A C 1.851 179.468 177.584 0.055 0.000 1.181 48 A CA 2.299 54.332 52.037 -0.007 0.000 0.627 48 A CB -0.777 18.192 19.000 -0.052 0.000 0.818 48 A HN 0.567 nan 8.150 nan 0.000 0.445 49 D N -0.446 119.976 120.400 0.036 0.000 2.117 49 D HA -0.023 4.617 4.640 0.001 0.000 0.197 49 D C 1.983 178.372 176.300 0.147 0.000 0.987 49 D CA 1.644 55.696 54.000 0.085 0.000 0.829 49 D CB -0.183 40.648 40.800 0.052 0.000 0.961 49 D HN 0.343 nan 8.370 nan 0.000 0.460 50 A N 0.227 123.108 122.820 0.103 0.000 1.929 50 A HA 0.177 4.498 4.320 0.001 0.000 0.216 50 A C 2.325 179.982 177.584 0.122 0.000 1.176 50 A CA 1.668 53.766 52.037 0.101 0.000 0.628 50 A CB -0.866 18.173 19.000 0.066 0.000 0.816 50 A HN 0.296 nan 8.150 nan 0.000 0.444 51 A N -1.202 121.692 122.820 0.124 0.000 1.972 51 A HA -0.057 4.264 4.320 0.001 0.000 0.219 51 A C 1.941 179.676 177.584 0.252 0.000 1.169 51 A CA 1.462 53.587 52.037 0.147 0.000 0.635 51 A CB -0.716 18.337 19.000 0.088 0.000 0.810 51 A HN 0.642 nan 8.150 nan 0.000 0.446 52 F N 1.171 121.198 119.950 0.127 0.000 2.202 52 F HA -0.104 4.424 4.527 0.001 0.000 0.301 52 F C 2.422 178.303 175.800 0.135 0.000 1.082 52 F CA 0.735 58.837 58.000 0.170 0.000 1.313 52 F CB -0.420 38.656 39.000 0.126 0.000 1.024 52 F HN 0.276 nan 8.300 nan 0.000 0.495 53 A N 0.238 123.076 122.820 0.029 0.000 1.884 53 A HA -0.266 4.055 4.320 0.001 0.000 0.219 53 A C 2.207 179.712 177.584 -0.132 0.000 1.197 53 A CA 2.289 54.280 52.037 -0.077 0.000 0.637 53 A CB -0.875 18.136 19.000 0.019 0.000 0.827 53 A HN 0.568 nan 8.150 nan 0.000 0.450 54 E N -1.908 118.276 120.200 -0.026 0.000 2.060 54 E HA -0.126 4.224 4.350 0.001 0.000 0.189 54 E C 2.004 178.606 176.600 0.002 0.000 0.974 54 E CA 0.569 56.964 56.400 -0.009 0.000 0.808 54 E CB -0.392 29.342 29.700 0.058 0.000 0.768 54 E HN 0.855 nan 8.360 nan 0.000 0.453 55 W N 1.862 123.116 121.300 -0.076 0.000 2.325 55 W HA -0.137 4.524 4.660 0.001 0.000 0.299 55 W C 1.729 178.184 176.519 -0.105 0.000 1.215 55 W CA 1.743 59.072 57.345 -0.028 0.000 1.244 55 W CB -0.140 29.365 29.460 0.075 0.000 1.140 55 W HN 0.051 nan 8.180 nan 0.000 0.523 56 G N -0.110 108.428 108.800 -0.437 0.000 2.848 56 G HA2 -0.161 3.799 3.960 0.001 0.000 0.208 56 G HA3 -0.161 3.799 3.960 0.001 0.000 0.208 56 G C 1.231 175.855 174.900 -0.460 0.000 1.152 56 G CA 0.142 44.858 45.100 -0.640 0.000 0.789 56 G HN 0.400 nan 8.290 nan 0.000 0.531 57 Q N 0.560 120.135 119.800 -0.375 0.000 2.198 57 Q HA 0.085 4.425 4.340 0.001 0.000 0.209 57 Q C 0.746 176.602 176.000 -0.239 0.000 0.848 57 Q CA -0.150 55.500 55.803 -0.255 0.000 0.974 57 Q CB 0.673 29.298 28.738 -0.188 0.000 1.115 57 Q HN 0.475 nan 8.270 nan 0.000 0.494 58 T N -0.515 113.829 114.554 -0.350 0.000 2.802 58 T HA 0.146 4.496 4.350 0.001 0.000 0.305 58 T C 0.719 175.264 174.700 -0.258 0.000 1.053 58 T CA -0.494 61.409 62.100 -0.329 0.000 1.058 58 T CB 1.058 69.595 68.868 -0.552 0.000 0.988 58 T HN 0.147 nan 8.240 nan 0.000 0.539 59 T N -1.090 113.354 114.554 -0.183 0.000 2.904 59 T HA 0.349 4.699 4.350 0.001 0.000 0.290 59 T C -1.817 172.802 174.700 -0.135 0.000 1.018 59 T CA -1.797 60.224 62.100 -0.132 0.000 1.075 59 T CB 0.629 69.446 68.868 -0.085 0.000 0.986 59 T HN 0.298 nan 8.240 nan 0.000 0.523 60 P HA -0.220 nan 4.420 nan 0.000 0.220 60 P C 1.480 178.752 177.300 -0.046 0.000 1.155 60 P CA 1.473 64.532 63.100 -0.067 0.000 0.880 60 P CB 0.077 31.749 31.700 -0.047 0.000 0.790 61 K N -0.349 120.025 120.400 -0.043 0.000 2.097 61 K HA -0.095 4.225 4.320 0.001 0.000 0.205 61 K C 1.826 178.416 176.600 -0.017 0.000 1.050 61 K CA 1.224 57.496 56.287 -0.025 0.000 0.938 61 K CB -0.530 31.954 32.500 -0.025 0.000 0.718 61 K HN -0.070 nan 8.250 nan 0.000 0.442 62 V N 1.758 121.651 119.914 -0.035 0.000 2.427 62 V HA -0.194 3.927 4.120 0.001 0.000 0.248 62 V C 2.424 178.537 176.094 0.031 0.000 1.051 62 V CA 1.724 64.015 62.300 -0.016 0.000 1.048 62 V CB -0.440 31.361 31.823 -0.038 0.000 0.666 62 V HN 0.366 nan 8.190 nan 0.000 0.456 63 R N 0.048 120.550 120.500 0.002 0.000 2.062 63 R HA -0.053 4.287 4.340 0.001 0.000 0.229 63 R C 2.501 178.907 176.300 0.178 0.000 1.128 63 R CA 1.319 57.507 56.100 0.146 0.000 0.960 63 R CB -0.724 29.592 30.300 0.027 0.000 0.855 63 R HN 0.493 nan 8.270 nan 0.000 0.432 64 A N 1.662 124.538 122.820 0.092 0.000 1.940 64 A HA -0.279 4.041 4.320 0.001 0.000 0.221 64 A C 1.928 179.554 177.584 0.070 0.000 1.190 64 A CA 1.940 54.024 52.037 0.079 0.000 0.647 64 A CB -0.446 18.573 19.000 0.031 0.000 0.821 64 A HN 0.391 nan 8.150 nan 0.000 0.457 65 E N -1.399 118.827 120.200 0.042 0.000 2.112 65 E HA -0.092 4.259 4.350 0.001 0.000 0.190 65 E C 2.055 178.637 176.600 -0.030 0.000 0.979 65 E CA 0.908 57.313 56.400 0.008 0.000 0.814 65 E CB -0.270 29.426 29.700 -0.006 0.000 0.762 65 E HN 0.700 nan 8.360 nan 0.000 0.460 66 C N 0.725 119.997 119.300 -0.046 0.000 2.432 66 C HA -0.117 4.343 4.460 0.001 0.000 0.277 66 C C 2.540 177.420 174.990 -0.183 0.000 1.249 66 C CA 0.522 59.368 59.018 -0.287 0.000 1.725 66 C CB -0.912 26.516 27.740 -0.519 0.000 2.028 66 C HN 0.406 nan 8.230 nan 0.000 0.477 67 L N 0.282 121.565 121.223 0.100 0.000 2.042 67 L HA -0.179 4.161 4.340 0.001 0.000 0.210 67 L C 2.536 179.479 176.870 0.123 0.000 1.076 67 L CA 1.384 56.360 54.840 0.228 0.000 0.749 67 L CB -0.641 41.633 42.059 0.358 0.000 0.893 67 L HN 0.393 nan 8.230 nan 0.000 0.432 68 L N -0.415 120.855 121.223 0.078 0.000 2.083 68 L HA -0.222 4.119 4.340 0.001 0.000 0.209 68 L C 2.583 179.456 176.870 0.006 0.000 1.083 68 L CA 1.368 56.240 54.840 0.054 0.000 0.752 68 L CB -0.383 41.700 42.059 0.040 0.000 0.899 68 L HN 0.230 nan 8.230 nan 0.000 0.433 69 K N -0.486 119.889 120.400 -0.043 0.000 2.103 69 K HA -0.156 4.164 4.320 0.001 0.000 0.204 69 K C 1.969 178.518 176.600 -0.085 0.000 1.052 69 K CA 0.804 57.051 56.287 -0.067 0.000 0.945 69 K CB -0.154 32.281 32.500 -0.108 0.000 0.722 69 K HN 0.054 nan 8.250 nan 0.000 0.443 70 L N 1.426 122.571 121.223 -0.129 0.000 2.017 70 L HA -0.131 4.210 4.340 0.001 0.000 0.208 70 L C 2.194 178.913 176.870 -0.253 0.000 1.073 70 L CA 1.842 56.555 54.840 -0.211 0.000 0.745 70 L CB -0.869 41.020 42.059 -0.284 0.000 0.894 70 L HN 0.136 nan 8.230 nan 0.000 0.432 71 A N -0.554 122.171 122.820 -0.159 0.000 1.903 71 A HA -0.301 4.019 4.320 0.001 0.000 0.219 71 A C 2.037 179.634 177.584 0.020 0.000 1.191 71 A CA 2.251 54.286 52.037 -0.003 0.000 0.638 71 A CB -1.068 18.007 19.000 0.126 0.000 0.823 71 A HN 0.570 nan 8.150 nan 0.000 0.451 72 D N -0.611 119.797 120.400 0.014 0.000 2.144 72 D HA -0.090 4.551 4.640 0.001 0.000 0.199 72 D C 2.029 178.354 176.300 0.043 0.000 0.984 72 D CA 1.395 55.413 54.000 0.031 0.000 0.834 72 D CB -0.421 40.390 40.800 0.018 0.000 0.955 72 D HN 0.233 nan 8.370 nan 0.000 0.465 73 V N 0.951 120.881 119.914 0.027 0.000 2.453 73 V HA -0.163 3.957 4.120 0.001 0.000 0.247 73 V C 2.442 178.622 176.094 0.144 0.000 1.048 73 V CA 0.910 63.246 62.300 0.060 0.000 1.049 73 V CB -0.210 31.632 31.823 0.031 0.000 0.672 73 V HN 0.174 nan 8.190 nan 0.000 0.457 74 I N -0.088 120.555 120.570 0.120 0.000 2.252 74 I HA -0.227 3.943 4.170 0.001 0.000 0.245 74 I C 2.564 178.810 176.117 0.216 0.000 1.102 74 I CA 1.763 63.185 61.300 0.202 0.000 1.385 74 I CB -0.319 37.683 38.000 0.003 0.000 1.064 74 I HN 0.385 nan 8.210 nan 0.000 0.414 75 E N 1.318 121.600 120.200 0.136 0.000 2.077 75 E HA -0.259 4.091 4.350 0.001 0.000 0.193 75 E C 1.960 178.646 176.600 0.144 0.000 0.989 75 E CA 1.348 57.825 56.400 0.127 0.000 0.800 75 E CB 0.048 29.803 29.700 0.091 0.000 0.746 75 E HN 0.470 nan 8.360 nan 0.000 0.452 76 E N -0.139 120.135 120.200 0.124 0.000 2.265 76 E HA -0.136 4.214 4.350 0.001 0.000 0.196 76 E C 0.533 177.205 176.600 0.120 0.000 0.996 76 E CA 0.904 57.367 56.400 0.106 0.000 0.832 76 E CB 0.006 29.751 29.700 0.074 0.000 0.756 76 E HN 0.241 nan 8.360 nan 0.000 0.491 77 N N -0.713 118.088 118.700 0.168 0.000 2.389 77 N HA 0.093 4.833 4.740 0.001 0.000 0.260 77 N C 0.909 176.590 175.510 0.284 0.000 1.191 77 N CA -0.034 53.104 53.050 0.148 0.000 0.885 77 N CB 1.189 39.708 38.487 0.054 0.000 1.162 77 N HN 0.082 nan 8.380 nan 0.000 0.512 78 G N 0.540 109.533 108.800 0.320 0.000 2.421 78 G HA2 -0.327 3.634 3.960 0.001 0.000 0.216 78 G HA3 -0.327 3.634 3.960 0.001 0.000 0.216 78 G C 1.508 176.691 174.900 0.472 0.000 1.171 78 G CA 0.737 46.083 45.100 0.410 0.000 0.775 78 G HN 0.250 nan 8.290 nan 0.000 0.543 79 Q N 0.258 120.279 119.800 0.368 0.000 2.030 79 Q HA -0.073 4.268 4.340 0.001 0.000 0.204 79 Q C 2.715 178.776 176.000 0.101 0.000 0.986 79 Q CA 1.733 57.626 55.803 0.150 0.000 0.843 79 Q CB -0.667 28.061 28.738 -0.016 0.000 0.904 79 Q HN 0.274 nan 8.270 nan 0.000 0.420 80 V N 0.152 120.097 119.914 0.051 0.000 2.295 80 V HA -0.237 3.883 4.120 0.001 0.000 0.246 80 V C 2.016 178.110 176.094 -0.001 0.000 1.049 80 V CA 1.886 64.161 62.300 -0.041 0.000 1.024 80 V CB -0.744 30.986 31.823 -0.156 0.000 0.648 80 V HN 0.289 nan 8.190 nan 0.000 0.447 81 F N 0.943 120.952 119.950 0.099 0.000 2.091 81 F HA -0.226 4.302 4.527 0.001 0.000 0.299 81 F C 2.473 178.346 175.800 0.122 0.000 1.103 81 F CA 1.594 59.658 58.000 0.107 0.000 1.228 81 F CB -1.243 37.827 39.000 0.117 0.000 0.984 81 F HN 0.099 nan 8.300 nan 0.000 0.477 82 A N -0.300 122.739 122.820 0.366 0.000 1.908 82 A HA -0.228 4.092 4.320 0.001 0.000 0.218 82 A C 2.152 179.845 177.584 0.181 0.000 1.181 82 A CA 1.961 54.170 52.037 0.288 0.000 0.627 82 A CB -0.846 18.388 19.000 0.390 0.000 0.818 82 A HN 0.475 nan 8.150 nan 0.000 0.445 83 E N -0.190 120.085 120.200 0.125 0.000 2.051 83 E HA -0.172 4.179 4.350 0.001 0.000 0.192 83 E C 1.990 178.633 176.600 0.072 0.000 0.991 83 E CA 1.327 57.766 56.400 0.065 0.000 0.799 83 E CB -0.357 29.355 29.700 0.020 0.000 0.748 83 E HN 0.643 nan 8.360 nan 0.000 0.449 84 L N 0.708 121.982 121.223 0.085 0.000 2.042 84 L HA -0.217 4.124 4.340 0.001 0.000 0.210 84 L C 2.561 179.497 176.870 0.110 0.000 1.076 84 L CA 1.197 56.089 54.840 0.087 0.000 0.749 84 L CB -0.312 41.803 42.059 0.094 0.000 0.893 84 L HN 0.089 nan 8.230 nan 0.000 0.432 85 E N -0.301 119.987 120.200 0.145 0.000 2.072 85 E HA -0.209 4.141 4.350 0.001 0.000 0.191 85 E C 2.392 179.042 176.600 0.082 0.000 0.985 85 E CA 1.377 57.852 56.400 0.125 0.000 0.801 85 E CB -0.049 29.738 29.700 0.145 0.000 0.750 85 E HN 0.248 nan 8.360 nan 0.000 0.452 86 S N -0.451 115.294 115.700 0.076 0.000 2.368 86 S HA -0.125 4.346 4.470 0.001 0.000 0.225 86 S C 1.979 176.600 174.600 0.034 0.000 1.030 86 S CA 1.057 59.283 58.200 0.044 0.000 0.999 86 S CB -0.134 63.093 63.200 0.046 0.000 0.844 86 S HN 0.198 nan 8.310 nan 0.000 0.459 87 R N 0.673 121.198 120.500 0.042 0.000 2.092 87 R HA 0.001 4.341 4.340 0.001 0.000 0.231 87 R C 2.123 178.447 176.300 0.039 0.000 1.119 87 R CA 1.413 57.533 56.100 0.033 0.000 0.970 87 R CB -0.392 29.925 30.300 0.029 0.000 0.864 87 R HN 0.404 nan 8.270 nan 0.000 0.440 88 N N -0.129 118.605 118.700 0.055 0.000 2.333 88 N HA -0.058 4.682 4.740 0.001 0.000 0.178 88 N C 0.995 176.547 175.510 0.070 0.000 1.018 88 N CA 0.889 53.981 53.050 0.071 0.000 0.882 88 N CB 0.157 38.699 38.487 0.090 0.000 0.984 88 N HN 0.145 nan 8.380 nan 0.000 0.434 89 C N -1.287 118.044 119.300 0.051 0.000 3.070 89 C HA 0.487 4.947 4.460 0.001 0.000 0.280 89 C C 1.474 176.455 174.990 -0.015 0.000 1.264 89 C CA -0.067 58.970 59.018 0.031 0.000 1.690 89 C CB -0.497 27.257 27.740 0.024 0.000 2.049 89 C HN 0.539 nan 8.230 nan 0.000 0.636 90 G N 1.871 110.658 108.800 -0.022 0.000 2.187 90 G HA2 -0.302 3.658 3.960 0.001 0.000 0.261 90 G HA3 -0.302 3.658 3.960 0.001 0.000 0.261 90 G C 0.001 174.862 174.900 -0.065 0.000 1.000 90 G CA 0.294 45.360 45.100 -0.057 0.000 0.718 90 G HN 0.665 nan 8.290 nan 0.000 0.519 91 K N 0.948 121.312 120.400 -0.060 0.000 2.489 91 K HA 0.287 4.607 4.320 0.001 0.000 0.278 91 K C -2.213 174.340 176.600 -0.078 0.000 1.000 91 K CA -1.087 55.145 56.287 -0.092 0.000 1.012 91 K CB 0.378 32.835 32.500 -0.071 0.000 0.903 91 K HN 0.083 nan 8.250 nan 0.000 0.485 92 P HA -0.105 nan 4.420 nan 0.000 0.263 92 P C 0.397 177.599 177.300 -0.162 0.000 1.195 92 P CA -0.056 62.956 63.100 -0.148 0.000 0.762 92 P CB 0.461 31.978 31.700 -0.304 0.000 0.799 93 L N 5.406 126.616 121.223 -0.022 0.000 2.043 93 L HA -0.234 4.106 4.340 0.001 0.000 0.212 93 L C 2.285 179.214 176.870 0.099 0.000 1.075 93 L CA 2.259 57.129 54.840 0.050 0.000 0.752 93 L CB -1.415 40.687 42.059 0.071 0.000 0.891 93 L HN 0.568 nan 8.230 nan 0.000 0.432 94 H N -3.134 116.021 119.070 0.142 0.000 2.387 94 H HA -0.023 4.534 4.556 0.001 0.000 0.299 94 H C 2.013 177.475 175.328 0.224 0.000 1.090 94 H CA 1.405 57.569 56.048 0.193 0.000 1.332 94 H CB -0.909 28.939 29.762 0.142 0.000 1.386 94 H HN 0.272 nan 8.280 nan 0.000 0.516 95 S N 0.577 116.056 115.700 -0.369 0.000 2.355 95 S HA -0.081 4.389 4.470 0.001 0.000 0.222 95 S C 2.531 177.202 174.600 0.119 0.000 1.031 95 S CA 0.897 59.063 58.200 -0.058 0.000 0.993 95 S CB -0.610 62.478 63.200 -0.188 0.000 0.859 95 S HN 0.725 nan 8.310 nan 0.000 0.453 96 A N 1.144 124.017 122.820 0.089 0.000 1.865 96 A HA -0.115 4.206 4.320 0.001 0.000 0.217 96 A C 1.947 179.663 177.584 0.220 0.000 1.191 96 A CA 1.666 53.799 52.037 0.160 0.000 0.623 96 A CB -0.953 18.133 19.000 0.143 0.000 0.826 96 A HN 0.482 nan 8.150 nan 0.000 0.444 97 F N 1.336 121.345 119.950 0.100 0.000 2.113 97 F HA -0.144 4.383 4.527 0.000 0.000 0.297 97 F C 1.984 177.859 175.800 0.124 0.000 1.103 97 F CA 2.053 60.123 58.000 0.116 0.000 1.248 97 F CB -0.165 38.903 39.000 0.113 0.000 0.999 97 F HN 0.219 nan 8.300 nan 0.000 0.475 98 N N 0.069 118.818 118.700 0.082 0.000 2.333 98 N HA -0.080 4.660 4.740 0.001 0.000 0.178 98 N C 1.090 176.609 175.510 0.015 0.000 1.018 98 N CA 1.315 54.359 53.050 -0.011 0.000 0.882 98 N CB -0.267 38.316 38.487 0.159 0.000 0.984 98 N HN 0.374 nan 8.380 nan 0.000 0.434 99 D N 0.574 121.032 120.400 0.097 0.000 2.490 99 D HA 0.034 4.675 4.640 0.001 0.000 0.244 99 D C 1.641 177.984 176.300 0.073 0.000 0.979 99 D CA 0.608 54.673 54.000 0.110 0.000 0.924 99 D CB 0.000 40.935 40.800 0.224 0.000 1.075 99 D HN 0.300 nan 8.370 nan 0.000 0.488 100 E N 0.722 120.983 120.200 0.102 0.000 2.060 100 E HA -0.020 4.330 4.350 0.001 0.000 0.189 100 E C 2.181 178.798 176.600 0.030 0.000 0.974 100 E CA 0.262 56.707 56.400 0.075 0.000 0.808 100 E CB 0.322 30.104 29.700 0.137 0.000 0.768 100 E HN 0.112 nan 8.360 nan 0.000 0.453 101 I N 1.527 122.109 120.570 0.019 0.000 2.099 101 I HA -0.182 3.989 4.170 0.001 0.000 0.239 101 I C -0.510 175.599 176.117 -0.014 0.000 1.066 101 I CA 1.439 62.741 61.300 0.003 0.000 1.324 101 I CB -2.322 35.678 38.000 0.000 0.000 1.037 101 I HN -0.015 nan 8.210 nan 0.000 0.401 102 P HA -0.166 nan 4.420 nan 0.000 0.217 102 P C 1.662 178.972 177.300 0.017 0.000 1.151 102 P CA 2.175 65.260 63.100 -0.026 0.000 0.849 102 P CB -0.019 31.650 31.700 -0.052 0.000 0.787 103 A N -0.963 121.866 122.820 0.015 0.000 1.898 103 A HA -0.167 4.153 4.320 0.001 0.000 0.216 103 A C 2.189 179.814 177.584 0.068 0.000 1.181 103 A CA 1.389 53.444 52.037 0.031 0.000 0.620 103 A CB -1.560 17.445 19.000 0.008 0.000 0.819 103 A HN 0.118 nan 8.150 nan 0.000 0.442 104 I N -0.486 120.121 120.570 0.061 0.000 2.286 104 I HA -0.207 3.963 4.170 0.001 0.000 0.248 104 I C 2.296 178.547 176.117 0.223 0.000 1.115 104 I CA 0.996 62.356 61.300 0.101 0.000 1.392 104 I CB -0.219 37.812 38.000 0.052 0.000 1.065 104 I HN 0.149 nan 8.210 nan 0.000 0.418 105 V N 0.652 120.675 119.914 0.181 0.000 2.358 105 V HA -0.311 3.810 4.120 0.001 0.000 0.246 105 V C 2.118 178.350 176.094 0.229 0.000 1.047 105 V CA 2.322 64.754 62.300 0.220 0.000 1.035 105 V CB -0.575 31.326 31.823 0.129 0.000 0.658 105 V HN 0.462 nan 8.190 nan 0.000 0.452 106 D N -0.272 120.220 120.400 0.154 0.000 2.149 106 D HA -0.132 4.508 4.640 0.001 0.000 0.201 106 D C 2.050 178.447 176.300 0.163 0.000 0.972 106 D CA 1.093 55.173 54.000 0.133 0.000 0.835 106 D CB 0.003 40.846 40.800 0.071 0.000 0.966 106 D HN 0.173 nan 8.370 nan 0.000 0.476 107 V N 0.042 120.042 119.914 0.144 0.000 2.278 107 V HA -0.283 3.837 4.120 0.001 0.000 0.251 107 V C 2.130 178.360 176.094 0.227 0.000 1.062 107 V CA 1.708 64.093 62.300 0.142 0.000 1.038 107 V CB -0.705 31.194 31.823 0.126 0.000 0.646 107 V HN 0.271 nan 8.190 nan 0.000 0.447 108 F N -0.141 119.965 119.950 0.260 0.000 2.146 108 F HA -0.107 4.421 4.527 0.001 0.000 0.298 108 F C 2.651 178.571 175.800 0.200 0.000 1.096 108 F CA 1.492 59.640 58.000 0.247 0.000 1.275 108 F CB -0.303 38.803 39.000 0.176 0.000 1.008 108 F HN -0.033 nan 8.300 nan 0.000 0.480 109 R N -0.702 119.988 120.500 0.317 0.000 2.092 109 R HA -0.175 4.166 4.340 0.001 0.000 0.231 109 R C 2.172 178.553 176.300 0.136 0.000 1.119 109 R CA 1.668 57.886 56.100 0.197 0.000 0.970 109 R CB -0.787 29.604 30.300 0.152 0.000 0.864 109 R HN 0.306 nan 8.270 nan 0.000 0.440 110 F N 0.648 120.600 119.950 0.003 0.000 2.113 110 F HA -0.121 4.406 4.527 0.001 0.000 0.297 110 F C 1.715 177.410 175.800 -0.175 0.000 1.103 110 F CA 1.334 59.249 58.000 -0.141 0.000 1.248 110 F CB -0.336 38.488 39.000 -0.293 0.000 0.999 110 F HN -0.153 nan 8.300 nan 0.000 0.475 111 F N 0.411 120.312 119.950 -0.081 0.000 2.293 111 F HA -0.081 4.446 4.527 0.001 0.000 0.300 111 F C 2.560 178.293 175.800 -0.111 0.000 1.086 111 F CA 0.769 58.677 58.000 -0.154 0.000 1.375 111 F CB -0.799 38.222 39.000 0.036 0.000 1.045 111 F HN 0.114 nan 8.300 nan 0.000 0.516 112 A N 0.304 123.208 122.820 0.139 0.000 1.908 112 A HA -0.151 4.169 4.320 0.001 0.000 0.218 112 A C 2.491 180.056 177.584 -0.032 0.000 1.181 112 A CA 1.973 54.062 52.037 0.087 0.000 0.627 112 A CB -1.514 17.549 19.000 0.106 0.000 0.818 112 A HN 0.410 nan 8.150 nan 0.000 0.445 113 G N -0.993 107.719 108.800 -0.146 0.000 2.396 113 G HA2 0.129 4.089 3.960 0.001 0.000 0.214 113 G HA3 0.129 4.089 3.960 0.001 0.000 0.214 113 G C 1.711 176.463 174.900 -0.247 0.000 1.166 113 G CA 1.120 46.108 45.100 -0.186 0.000 0.793 113 G HN 0.791 nan 8.290 nan 0.000 0.533 114 A N 1.203 123.759 122.820 -0.440 0.000 2.015 114 A HA 0.327 4.647 4.320 0.001 0.000 0.219 114 A C 2.735 180.244 177.584 -0.126 0.000 1.163 114 A CA 1.896 53.704 52.037 -0.381 0.000 0.646 114 A CB -0.627 17.978 19.000 -0.660 0.000 0.806 114 A HN 0.758 nan 8.150 nan 0.000 0.448 115 A N 0.044 122.834 122.820 -0.051 0.000 2.032 115 A HA -0.196 4.125 4.320 0.001 0.000 0.221 115 A C 2.114 179.685 177.584 -0.022 0.000 1.165 115 A CA 1.602 53.643 52.037 0.006 0.000 0.645 115 A CB -0.376 18.648 19.000 0.040 0.000 0.807 115 A HN 0.581 nan 8.150 nan 0.000 0.453 116 R N -2.049 118.422 120.500 -0.048 0.000 2.362 116 R HA 0.166 4.507 4.340 0.001 0.000 0.227 116 R C -0.063 176.209 176.300 -0.047 0.000 0.905 116 R CA 0.283 56.357 56.100 -0.043 0.000 1.067 116 R CB 0.035 30.309 30.300 -0.042 0.000 1.078 116 R HN 0.462 nan 8.270 nan 0.000 0.516 117 C N 1.251 120.515 119.300 -0.059 0.000 2.741 117 C HA 0.379 4.840 4.460 0.001 0.000 0.267 117 C C 0.268 175.231 174.990 -0.046 0.000 1.549 117 C CA -0.810 58.173 59.018 -0.058 0.000 1.772 117 C CB -0.767 26.922 27.740 -0.084 0.000 2.962 117 C HN 0.313 nan 8.230 nan 0.000 0.514 118 L N 2.109 123.314 121.223 -0.029 0.000 2.349 118 L HA 0.262 4.602 4.340 0.001 0.000 0.275 118 L C 0.482 177.344 176.870 -0.013 0.000 1.115 118 L CA 0.417 55.246 54.840 -0.018 0.000 0.820 118 L CB 0.395 42.453 42.059 -0.001 0.000 1.135 118 L HN 0.482 nan 8.230 nan 0.000 0.445 119 N N 0.921 119.613 118.700 -0.014 0.000 2.405 119 N HA 0.588 5.328 4.740 0.001 0.000 0.269 119 N C -0.109 175.404 175.510 0.006 0.000 1.249 119 N CA 0.039 53.086 53.050 -0.006 0.000 0.974 119 N CB 1.889 40.370 38.487 -0.011 0.000 1.204 119 N HN 0.739 nan 8.380 nan 0.000 0.565 120 G N -0.602 108.204 108.800 0.011 0.000 2.650 120 G HA2 0.477 4.437 3.960 0.001 0.000 0.310 120 G HA3 0.477 4.437 3.960 0.001 0.000 0.310 120 G C -1.631 173.278 174.900 0.016 0.000 1.270 120 G CA -0.542 44.566 45.100 0.015 0.000 0.810 120 G HN 0.346 nan 8.290 nan 0.000 0.493 121 L N 0.557 121.790 121.223 0.017 0.000 2.330 121 L HA 0.705 5.045 4.340 0.001 0.000 0.271 121 L C 0.911 177.828 176.870 0.078 0.000 1.013 121 L CA -1.069 53.787 54.840 0.027 0.000 0.816 121 L CB 1.912 43.950 42.059 -0.034 0.000 1.287 121 L HN 0.750 nan 8.230 nan 0.000 0.435 122 A N 1.597 124.491 122.820 0.123 0.000 2.511 122 A HA 0.503 4.823 4.320 0.001 0.000 0.242 122 A C 0.292 178.010 177.584 0.223 0.000 1.069 122 A CA 0.014 52.137 52.037 0.142 0.000 0.763 122 A CB 0.177 19.253 19.000 0.126 0.000 1.001 122 A HN 0.775 nan 8.150 nan 0.000 0.498 123 A N 1.731 124.647 122.820 0.161 0.000 2.322 123 A HA 0.805 5.126 4.320 0.001 0.000 0.269 123 A C 0.747 178.413 177.584 0.137 0.000 1.094 123 A CA 0.403 52.557 52.037 0.194 0.000 0.807 123 A CB 0.492 19.567 19.000 0.124 0.000 1.047 123 A HN 2.553 nan 8.150 nan 0.000 0.487 124 G N -0.017 108.867 108.800 0.139 0.000 2.327 124 G HA2 0.448 4.409 3.960 0.001 0.000 0.291 124 G HA3 0.448 4.409 3.960 0.001 0.000 0.291 124 G C -1.794 173.087 174.900 -0.031 0.000 1.290 124 G CA -0.809 44.262 45.100 -0.048 0.000 0.857 124 G HN 0.573 nan 8.290 nan 0.000 0.520 125 E N 0.613 120.730 120.200 -0.137 0.000 2.136 125 E HA 0.449 4.799 4.350 0.001 0.000 0.246 125 E C -0.122 176.391 176.600 -0.146 0.000 1.017 125 E CA -0.557 55.815 56.400 -0.045 0.000 0.883 125 E CB 0.454 30.147 29.700 -0.013 0.000 1.199 125 E HN 0.470 nan 8.360 nan 0.000 0.447 126 Y N 0.888 121.204 120.300 0.028 0.000 2.439 126 Y HA 0.017 4.568 4.550 0.001 0.000 0.292 126 Y C 0.724 176.615 175.900 -0.015 0.000 1.130 126 Y CA 0.134 58.236 58.100 0.003 0.000 1.254 126 Y CB 0.279 38.736 38.460 -0.005 0.000 1.000 126 Y HN 0.305 nan 8.280 nan 0.000 0.554 127 L N 0.528 121.817 121.223 0.111 0.000 2.362 127 L HA 0.430 4.770 4.340 0.001 0.000 0.275 127 L C -0.600 176.295 176.870 0.043 0.000 0.998 127 L CA -1.254 53.593 54.840 0.012 0.000 0.820 127 L CB 1.268 43.245 42.059 -0.137 0.000 1.270 127 L HN -0.126 nan 8.230 nan 0.000 0.415 128 E N 3.509 123.731 120.200 0.038 0.000 2.708 128 E HA 0.331 4.681 4.350 0.001 0.000 0.260 128 E C 1.126 177.778 176.600 0.086 0.000 0.937 128 E CA 1.787 58.211 56.400 0.039 0.000 0.953 128 E CB 0.114 29.833 29.700 0.031 0.000 0.915 128 E HN 0.941 nan 8.360 nan 0.000 0.487 129 G N 3.115 111.857 108.800 -0.097 0.000 2.168 129 G HA2 -0.289 3.671 3.960 0.001 0.000 0.257 129 G HA3 -0.289 3.671 3.960 0.001 0.000 0.257 129 G C -0.389 174.020 174.900 -0.819 0.000 0.997 129 G CA 0.221 45.094 45.100 -0.379 0.000 0.708 129 G HN 0.675 nan 8.290 nan 0.000 0.520 130 H N -0.452 118.273 119.070 -0.575 0.000 2.759 130 H HA 0.397 4.954 4.556 0.001 0.000 0.354 130 H C -0.762 174.495 175.328 -0.119 0.000 1.074 130 H CA -0.414 55.428 56.048 -0.344 0.000 1.226 130 H CB 1.827 31.525 29.762 -0.107 0.000 1.648 130 H HN 0.116 nan 8.280 nan 0.000 0.529 131 T N 2.601 117.268 114.554 0.188 0.000 2.728 131 T HA 0.206 4.557 4.350 0.001 0.000 0.296 131 T C 0.384 175.208 174.700 0.206 0.000 0.940 131 T CA -0.285 61.957 62.100 0.238 0.000 1.013 131 T CB 0.627 69.655 68.868 0.267 0.000 0.912 131 T HN 0.383 nan 8.240 nan 0.000 0.484 132 S N 4.415 120.274 115.700 0.266 0.000 2.489 132 S HA 0.712 5.182 4.470 0.001 0.000 0.291 132 S C 0.042 174.802 174.600 0.267 0.000 1.151 132 S CA -0.923 57.461 58.200 0.307 0.000 1.082 132 S CB 0.617 64.090 63.200 0.455 0.000 1.019 132 S HN 0.780 nan 8.310 nan 0.000 0.492 133 M N 2.069 121.797 119.600 0.214 0.000 2.550 133 M HA 0.668 5.148 4.480 0.001 0.000 0.292 133 M C -1.902 174.487 176.300 0.149 0.000 1.221 133 M CA -0.927 54.467 55.300 0.157 0.000 0.873 133 M CB 1.400 34.063 32.600 0.104 0.000 1.727 133 M HN 0.232 nan 8.290 nan 0.000 0.459 134 I N 2.553 123.181 120.570 0.096 0.000 2.404 134 I HA 0.550 4.720 4.170 0.001 0.000 0.293 134 I C -0.208 175.940 176.117 0.051 0.000 0.992 134 I CA -0.421 60.921 61.300 0.069 0.000 1.149 134 I CB 1.779 39.795 38.000 0.027 0.000 1.315 134 I HN 0.864 nan 8.210 nan 0.000 0.446 135 R N 5.389 125.917 120.500 0.047 0.000 2.856 135 R HA 0.696 5.036 4.340 0.001 0.000 0.258 135 R C -0.513 175.806 176.300 0.032 0.000 1.066 135 R CA -0.979 55.141 56.100 0.034 0.000 1.045 135 R CB 1.735 32.053 30.300 0.030 0.000 1.178 135 R HN 0.423 nan 8.270 nan 0.000 0.499 136 R N 1.088 121.605 120.500 0.028 0.000 2.358 136 R HA 0.281 4.622 4.340 0.001 0.000 0.309 136 R C -1.131 175.193 176.300 0.040 0.000 1.026 136 R CA -0.584 55.538 56.100 0.036 0.000 0.909 136 R CB 1.142 31.463 30.300 0.036 0.000 1.153 136 R HN 0.502 nan 8.270 nan 0.000 0.515 137 D N 3.653 124.085 120.400 0.053 0.000 2.277 137 D HA 0.305 4.946 4.640 0.001 0.000 0.250 137 D C -2.140 174.228 176.300 0.114 0.000 1.032 137 D CA -1.517 52.527 54.000 0.073 0.000 0.947 137 D CB 1.902 42.746 40.800 0.073 0.000 1.159 137 D HN 0.135 nan 8.370 nan 0.000 0.460 138 P HA 0.190 nan 4.420 nan 0.000 0.276 138 P C 0.663 178.082 177.300 0.197 0.000 1.252 138 P CA -0.396 62.837 63.100 0.222 0.000 0.802 138 P CB 1.230 33.151 31.700 0.370 0.000 1.035 139 L N -0.489 120.766 121.223 0.055 0.000 2.209 139 L HA 0.237 4.578 4.340 0.001 0.000 0.207 139 L C 1.675 178.327 176.870 -0.364 0.000 1.094 139 L CA 1.386 56.181 54.840 -0.075 0.000 0.790 139 L CB -0.760 41.272 42.059 -0.045 0.000 0.932 139 L HN 0.722 nan 8.230 nan 0.000 0.447 140 G N -0.694 107.642 108.800 -0.773 0.000 2.055 140 G HA2 -0.127 3.833 3.960 0.001 0.000 0.160 140 G HA3 -0.127 3.833 3.960 0.001 0.000 0.160 140 G C -0.910 173.602 174.900 -0.646 0.000 1.087 140 G CA -0.356 43.957 45.100 -1.311 0.000 1.269 140 G HN -0.191 nan 8.290 nan 0.000 0.461 141 V N 1.277 120.994 119.914 -0.329 0.000 2.439 141 V HA 0.635 4.755 4.120 0.001 0.000 0.282 141 V C 0.302 176.345 176.094 -0.084 0.000 1.039 141 V CA -0.576 61.631 62.300 -0.155 0.000 0.913 141 V CB 1.329 33.085 31.823 -0.110 0.000 0.983 141 V HN 0.700 nan 8.190 nan 0.000 0.460 142 V N 3.960 123.849 119.914 -0.041 0.000 2.435 142 V HA 0.691 4.812 4.120 0.001 0.000 0.290 142 V C 0.443 176.544 176.094 0.011 0.000 1.030 142 V CA -0.589 61.722 62.300 0.018 0.000 0.881 142 V CB 1.740 33.607 31.823 0.073 0.000 0.983 142 V HN 0.983 nan 8.190 nan 0.000 0.445 143 A N 3.855 126.695 122.820 0.033 0.000 2.276 143 A HA 0.716 5.036 4.320 0.001 0.000 0.300 143 A C 0.180 177.798 177.584 0.058 0.000 1.235 143 A CA -0.245 51.813 52.037 0.034 0.000 0.867 143 A CB 0.392 19.419 19.000 0.044 0.000 1.137 143 A HN 0.744 nan 8.150 nan 0.000 0.527 144 S N 2.524 118.251 115.700 0.044 0.000 2.478 144 S HA 0.614 5.085 4.470 0.001 0.000 0.312 144 S C -0.523 174.109 174.600 0.053 0.000 1.094 144 S CA -0.458 57.779 58.200 0.061 0.000 1.081 144 S CB 0.900 64.124 63.200 0.040 0.000 1.007 144 S HN 0.525 nan 8.310 nan 0.000 0.475 145 I N 2.846 123.454 120.570 0.063 0.000 2.411 145 I HA 0.497 4.667 4.170 0.001 0.000 0.284 145 I C 0.190 176.334 176.117 0.045 0.000 1.012 145 I CA -0.686 60.643 61.300 0.047 0.000 1.119 145 I CB 0.756 38.781 38.000 0.042 0.000 1.261 145 I HN 0.671 nan 8.210 nan 0.000 0.448 146 A N 9.609 132.451 122.820 0.038 0.000 2.312 146 A HA 0.945 5.266 4.320 0.001 0.000 0.328 146 A C -2.478 175.107 177.584 0.001 0.000 1.158 146 A CA -1.285 50.768 52.037 0.027 0.000 0.821 146 A CB 1.041 20.063 19.000 0.036 0.000 1.170 146 A HN 0.460 nan 8.150 nan 0.000 0.490 147 P HA 0.218 nan 4.420 nan 0.000 0.284 147 P C 0.353 177.585 177.300 -0.113 0.000 1.292 147 P CA -0.502 62.493 63.100 -0.175 0.000 0.800 147 P CB 0.574 32.095 31.700 -0.298 0.000 1.188 148 W N 0.756 122.069 121.300 0.021 0.000 3.077 148 W HA 0.037 4.698 4.660 0.001 0.000 0.266 148 W C 0.805 177.309 176.519 -0.024 0.000 1.300 148 W CA 0.258 57.608 57.345 0.008 0.000 1.586 148 W CB -1.446 28.012 29.460 -0.004 0.000 1.103 148 W HN 0.242 nan 8.180 nan 0.000 0.652 149 N N 1.107 119.733 118.700 -0.123 0.000 2.376 149 N HA -0.151 4.590 4.740 0.001 0.000 0.177 149 N C -0.376 174.893 175.510 -0.402 0.000 1.024 149 N CA 0.718 53.679 53.050 -0.148 0.000 0.893 149 N CB -1.000 37.310 38.487 -0.296 0.000 0.980 149 N HN 0.133 nan 8.380 nan 0.000 0.439 150 Y N -0.248 120.011 120.300 -0.067 0.000 2.535 150 Y HA 0.423 4.973 4.550 0.001 0.000 0.351 150 Y C -1.873 173.964 175.900 -0.104 0.000 1.050 150 Y CA -2.058 55.979 58.100 -0.106 0.000 1.168 150 Y CB 1.930 40.247 38.460 -0.239 0.000 1.116 150 Y HN -0.065 nan 8.280 nan 0.000 0.654 151 P HA -0.236 nan 4.420 nan 0.000 0.214 151 P C 1.846 179.168 177.300 0.038 0.000 1.163 151 P CA 1.503 64.646 63.100 0.071 0.000 0.889 151 P CB 0.624 32.390 31.700 0.111 0.000 0.790 152 L N -1.834 119.406 121.223 0.029 0.000 2.095 152 L HA -0.055 4.285 4.340 0.001 0.000 0.204 152 L C 2.442 179.270 176.870 -0.069 0.000 1.080 152 L CA 1.298 56.126 54.840 -0.020 0.000 0.759 152 L CB -0.529 41.486 42.059 -0.073 0.000 0.914 152 L HN -0.004 nan 8.230 nan 0.000 0.439 153 M N -0.829 118.701 119.600 -0.116 0.000 2.108 153 M HA -0.288 4.192 4.480 0.001 0.000 0.261 153 M C 2.248 178.246 176.300 -0.503 0.000 1.066 153 M CA 1.756 56.864 55.300 -0.321 0.000 1.107 153 M CB 0.038 32.379 32.600 -0.432 0.000 1.356 153 M HN 0.223 nan 8.290 nan 0.000 0.406 154 M N -0.122 119.265 119.600 -0.355 0.000 2.132 154 M HA -0.096 4.384 4.480 0.001 0.000 0.263 154 M C 2.452 178.727 176.300 -0.041 0.000 1.065 154 M CA 1.691 56.848 55.300 -0.237 0.000 1.122 154 M CB -1.727 30.798 32.600 -0.125 0.000 1.365 154 M HN 0.434 nan 8.290 nan 0.000 0.411 155 A N 0.716 123.523 122.820 -0.022 0.000 1.873 155 A HA -0.135 4.186 4.320 0.001 0.000 0.218 155 A C 2.479 180.092 177.584 0.047 0.000 1.193 155 A CA 2.709 54.766 52.037 0.033 0.000 0.629 155 A CB -1.102 17.929 19.000 0.052 0.000 0.826 155 A HN 0.491 nan 8.150 nan 0.000 0.447 156 A N -1.676 121.151 122.820 0.011 0.000 1.877 156 A HA -0.158 4.163 4.320 0.001 0.000 0.216 156 A C 1.915 179.438 177.584 -0.102 0.000 1.186 156 A CA 1.621 53.561 52.037 -0.161 0.000 0.620 156 A CB -0.925 17.956 19.000 -0.200 0.000 0.822 156 A HN 0.729 nan 8.150 nan 0.000 0.443 157 W N 0.392 121.584 121.300 -0.179 0.000 2.364 157 W HA -0.046 4.615 4.660 0.000 0.000 0.281 157 W C 2.139 178.575 176.519 -0.139 0.000 1.219 157 W CA 1.251 58.530 57.345 -0.110 0.000 1.220 157 W CB -0.273 29.171 29.460 -0.026 0.000 1.127 157 W HN 0.389 nan 8.180 nan 0.000 0.556 158 K N -0.766 119.688 120.400 0.089 0.000 2.168 158 K HA 0.057 4.378 4.320 0.001 0.000 0.201 158 K C 2.030 178.515 176.600 -0.192 0.000 1.049 158 K CA 0.550 56.828 56.287 -0.015 0.000 0.974 158 K CB -0.560 31.976 32.500 0.060 0.000 0.792 158 K HN 0.106 nan 8.250 nan 0.000 0.463 159 L N 1.019 122.171 121.223 -0.119 0.000 1.994 159 L HA -0.165 4.175 4.340 0.001 0.000 0.208 159 L C 2.672 179.428 176.870 -0.190 0.000 1.071 159 L CA 1.373 56.142 54.840 -0.118 0.000 0.745 159 L CB -0.657 41.445 42.059 0.072 0.000 0.892 159 L HN 0.171 nan 8.230 nan 0.000 0.431 160 A N 0.634 123.316 122.820 -0.230 0.000 1.865 160 A HA -0.134 4.186 4.320 0.001 0.000 0.217 160 A C -0.016 177.240 177.584 -0.546 0.000 1.191 160 A CA 2.065 53.964 52.037 -0.231 0.000 0.623 160 A CB -1.935 16.867 19.000 -0.330 0.000 0.826 160 A HN 0.333 nan 8.150 nan 0.000 0.444 161 P HA -0.011 nan 4.420 nan 0.000 0.222 161 P C 1.478 178.335 177.300 -0.739 0.000 1.153 161 P CA 1.631 64.067 63.100 -1.107 0.000 0.798 161 P CB -0.032 30.963 31.700 -1.175 0.000 0.796 162 A N 0.728 123.003 122.820 -0.908 0.000 1.873 162 A HA -0.100 4.221 4.320 0.001 0.000 0.215 162 A C 2.415 179.876 177.584 -0.206 0.000 1.186 162 A CA 1.256 52.837 52.037 -0.761 0.000 0.616 162 A CB -1.611 16.963 19.000 -0.709 0.000 0.823 162 A HN 0.102 nan 8.150 nan 0.000 0.442 163 L N -0.623 120.533 121.223 -0.111 0.000 2.079 163 L HA -0.223 4.118 4.340 0.001 0.000 0.210 163 L C 3.028 180.067 176.870 0.282 0.000 1.081 163 L CA 1.106 56.048 54.840 0.169 0.000 0.752 163 L CB -0.572 41.534 42.059 0.077 0.000 0.896 163 L HN 0.447 nan 8.230 nan 0.000 0.433 164 A N -0.049 122.833 122.820 0.104 0.000 1.969 164 A HA -0.042 4.279 4.320 0.001 0.000 0.218 164 A C 2.398 180.029 177.584 0.078 0.000 1.169 164 A CA 1.469 53.578 52.037 0.120 0.000 0.635 164 A CB -0.512 18.538 19.000 0.084 0.000 0.810 164 A HN 0.383 nan 8.150 nan 0.000 0.445 165 A N -1.875 120.976 122.820 0.052 0.000 2.208 165 A HA 0.407 4.727 4.320 0.001 0.000 0.209 165 A C 1.735 179.371 177.584 0.087 0.000 1.161 165 A CA 1.226 53.303 52.037 0.068 0.000 0.782 165 A CB -0.810 18.248 19.000 0.097 0.000 0.816 165 A HN 1.861 nan 8.150 nan 0.000 0.477 166 G N -0.681 108.195 108.800 0.127 0.000 2.131 166 G HA2 -0.240 3.721 3.960 0.001 0.000 0.223 166 G HA3 -0.240 3.721 3.960 0.001 0.000 0.223 166 G C -0.156 174.995 174.900 0.418 0.000 0.990 166 G CA 0.130 45.264 45.100 0.056 0.000 0.671 166 G HN 0.647 nan 8.290 nan 0.000 0.521 167 N N -0.722 118.243 118.700 0.442 0.000 2.493 167 N HA 0.611 5.351 4.740 0.001 0.000 0.275 167 N C 0.305 176.043 175.510 0.380 0.000 1.186 167 N CA 0.044 53.321 53.050 0.379 0.000 0.978 167 N CB 1.013 39.579 38.487 0.131 0.000 1.184 167 N HN 0.249 nan 8.380 nan 0.000 0.487 168 C N 0.767 120.192 119.300 0.208 0.000 2.365 168 C HA 0.668 5.128 4.460 0.001 0.000 0.349 168 C C 0.053 174.997 174.990 -0.076 0.000 1.191 168 C CA -0.662 58.356 59.018 -0.001 0.000 2.114 168 C CB 0.505 28.271 27.740 0.045 0.000 2.367 168 C HN 0.347 nan 8.230 nan 0.000 0.530 169 V N 2.380 122.207 119.914 -0.144 0.000 2.709 169 V HA 0.544 4.665 4.120 0.001 0.000 0.308 169 V C -0.657 175.375 176.094 -0.104 0.000 1.062 169 V CA -0.431 61.795 62.300 -0.122 0.000 0.901 169 V CB 1.967 33.695 31.823 -0.158 0.000 1.003 169 V HN 0.674 nan 8.190 nan 0.000 0.425 170 V N 5.500 125.374 119.914 -0.067 0.000 2.350 170 V HA 0.459 4.579 4.120 0.001 0.000 0.285 170 V C -0.527 175.553 176.094 -0.023 0.000 1.014 170 V CA -0.469 61.803 62.300 -0.048 0.000 0.831 170 V CB 1.455 33.250 31.823 -0.048 0.000 1.000 170 V HN 0.657 nan 8.190 nan 0.000 0.433 171 L N 5.262 126.477 121.223 -0.014 0.000 2.282 171 L HA 0.572 4.912 4.340 0.001 0.000 0.288 171 L C -0.149 176.739 176.870 0.029 0.000 1.033 171 L CA 0.046 54.892 54.840 0.009 0.000 0.807 171 L CB 1.149 43.215 42.059 0.012 0.000 1.209 171 L HN 0.585 nan 8.230 nan 0.000 0.423 172 K N 7.295 127.714 120.400 0.031 0.000 2.367 172 K HA 0.542 4.862 4.320 0.001 0.000 0.263 172 K C -2.581 174.044 176.600 0.043 0.000 1.000 172 K CA -1.887 54.419 56.287 0.031 0.000 0.891 172 K CB 1.285 33.789 32.500 0.007 0.000 1.117 172 K HN 0.383 nan 8.250 nan 0.000 0.443 173 P HA 0.021 nan 4.420 nan 0.000 0.276 173 P C -0.479 176.866 177.300 0.076 0.000 1.261 173 P CA -0.532 62.622 63.100 0.091 0.000 0.800 173 P CB 0.833 32.618 31.700 0.143 0.000 1.066 174 S N 0.427 116.189 115.700 0.103 0.000 2.568 174 S HA -0.020 4.451 4.470 0.001 0.000 0.282 174 S C 1.416 176.090 174.600 0.124 0.000 1.338 174 S CA -0.274 57.999 58.200 0.122 0.000 1.045 174 S CB -0.077 63.261 63.200 0.229 0.000 0.873 174 S HN 0.527 nan 8.310 nan 0.000 0.516 175 E N 4.204 124.430 120.200 0.044 0.000 2.358 175 E HA -0.100 4.251 4.350 0.001 0.000 0.195 175 E C 1.566 178.299 176.600 0.221 0.000 1.010 175 E CA 0.589 56.994 56.400 0.008 0.000 0.856 175 E CB -0.226 29.343 29.700 -0.217 0.000 0.795 175 E HN 0.698 nan 8.360 nan 0.000 0.504 176 I N 2.294 122.972 120.570 0.180 0.000 2.315 176 I HA -0.096 4.074 4.170 0.001 0.000 0.248 176 I C 1.333 177.569 176.117 0.198 0.000 1.117 176 I CA 1.537 62.934 61.300 0.162 0.000 1.404 176 I CB -1.114 36.909 38.000 0.039 0.000 1.071 176 I HN 0.140 nan 8.210 nan 0.000 0.419 177 T N -1.295 113.397 114.554 0.231 0.000 3.542 177 T HA 0.372 4.722 4.350 0.001 0.000 0.276 177 T C -1.992 172.836 174.700 0.214 0.000 1.412 177 T CA -1.123 61.104 62.100 0.211 0.000 1.664 177 T CB 1.382 70.381 68.868 0.219 0.000 0.863 177 T HN 0.024 nan 8.240 nan 0.000 0.661 178 P HA 0.302 nan 4.420 nan 0.000 0.264 178 P C 1.503 178.899 177.300 0.161 0.000 1.259 178 P CA -0.258 62.990 63.100 0.246 0.000 0.841 178 P CB 0.349 32.277 31.700 0.380 0.000 1.232 179 L N 0.395 121.696 121.223 0.130 0.000 2.046 179 L HA -0.124 4.216 4.340 0.001 0.000 0.208 179 L C 2.527 179.483 176.870 0.143 0.000 1.077 179 L CA 2.470 57.369 54.840 0.099 0.000 0.747 179 L CB -1.612 40.493 42.059 0.077 0.000 0.896 179 L HN 0.105 nan 8.230 nan 0.000 0.432 180 T N -2.888 111.784 114.554 0.197 0.000 2.942 180 T HA 0.032 4.383 4.350 0.001 0.000 0.265 180 T C 1.948 176.830 174.700 0.304 0.000 1.062 180 T CA 0.683 62.977 62.100 0.323 0.000 1.139 180 T CB -0.212 68.852 68.868 0.327 0.000 0.883 180 T HN 0.289 nan 8.240 nan 0.000 0.468 181 A N 1.868 124.807 122.820 0.198 0.000 1.902 181 A HA 0.174 4.495 4.320 0.001 0.000 0.217 181 A C 2.360 180.039 177.584 0.158 0.000 1.181 181 A CA 1.116 53.253 52.037 0.166 0.000 0.623 181 A CB -0.860 18.225 19.000 0.142 0.000 0.818 181 A HN 0.531 nan 8.150 nan 0.000 0.443 182 L N -1.083 120.223 121.223 0.138 0.000 2.217 182 L HA -0.102 4.239 4.340 0.001 0.000 0.211 182 L C 2.484 179.398 176.870 0.073 0.000 1.107 182 L CA 1.518 56.411 54.840 0.089 0.000 0.783 182 L CB -0.317 41.773 42.059 0.052 0.000 0.919 182 L HN 0.368 nan 8.230 nan 0.000 0.442 183 K N 0.918 121.381 120.400 0.106 0.000 2.103 183 K HA -0.177 4.143 4.320 0.001 0.000 0.204 183 K C 1.964 178.654 176.600 0.150 0.000 1.052 183 K CA 1.100 57.416 56.287 0.049 0.000 0.945 183 K CB -0.243 32.210 32.500 -0.079 0.000 0.722 183 K HN 0.052 nan 8.250 nan 0.000 0.443 184 L N 0.626 122.057 121.223 0.347 0.000 2.017 184 L HA -0.016 4.325 4.340 0.001 0.000 0.208 184 L C 2.117 179.085 176.870 0.164 0.000 1.073 184 L CA 2.153 57.199 54.840 0.343 0.000 0.745 184 L CB -1.102 41.108 42.059 0.253 0.000 0.894 184 L HN 0.239 nan 8.230 nan 0.000 0.432 185 A N -0.635 122.254 122.820 0.116 0.000 1.884 185 A HA -0.341 3.980 4.320 0.001 0.000 0.219 185 A C 2.355 179.964 177.584 0.043 0.000 1.197 185 A CA 2.236 54.311 52.037 0.065 0.000 0.637 185 A CB -0.974 18.057 19.000 0.052 0.000 0.827 185 A HN 0.651 nan 8.150 nan 0.000 0.450 186 E N -0.340 119.877 120.200 0.028 0.000 2.058 186 E HA -0.184 4.167 4.350 0.001 0.000 0.194 186 E C 2.026 178.633 176.600 0.011 0.000 0.997 186 E CA 1.401 57.800 56.400 -0.001 0.000 0.801 186 E CB -0.208 29.472 29.700 -0.032 0.000 0.746 186 E HN 0.651 nan 8.360 nan 0.000 0.450 187 L N 0.009 121.252 121.223 0.034 0.000 2.109 187 L HA -0.052 4.288 4.340 0.001 0.000 0.207 187 L C 2.435 179.334 176.870 0.049 0.000 1.086 187 L CA 0.898 55.763 54.840 0.040 0.000 0.760 187 L CB -0.242 41.864 42.059 0.077 0.000 0.910 187 L HN 0.147 nan 8.230 nan 0.000 0.437 188 A N -0.447 122.415 122.820 0.069 0.000 2.251 188 A HA -0.086 4.234 4.320 0.001 0.000 0.209 188 A C 2.232 179.861 177.584 0.075 0.000 1.187 188 A CA 0.324 52.406 52.037 0.075 0.000 0.823 188 A CB -0.330 18.724 19.000 0.091 0.000 0.846 188 A HN 0.274 nan 8.150 nan 0.000 0.486 189 K N 0.375 120.801 120.400 0.044 0.000 2.089 189 K HA -0.229 4.092 4.320 0.001 0.000 0.210 189 K C 0.187 176.807 176.600 0.032 0.000 1.048 189 K CA 2.029 58.335 56.287 0.031 0.000 0.926 189 K CB -0.105 32.402 32.500 0.012 0.000 0.714 189 K HN 0.415 nan 8.250 nan 0.000 0.448 190 D N -0.419 119.993 120.400 0.021 0.000 2.433 190 D HA 0.112 4.753 4.640 0.001 0.000 0.211 190 D C 1.661 177.948 176.300 -0.021 0.000 1.114 190 D CA -0.001 54.002 54.000 0.004 0.000 0.837 190 D CB 0.356 41.152 40.800 -0.006 0.000 0.984 190 D HN 0.276 nan 8.370 nan 0.000 0.505 191 I N -0.120 120.433 120.570 -0.029 0.000 2.286 191 I HA -0.112 4.058 4.170 0.001 0.000 0.245 191 I C 0.532 176.453 176.117 -0.326 0.000 1.104 191 I CA 1.000 62.195 61.300 -0.174 0.000 1.397 191 I CB 0.025 37.908 38.000 -0.195 0.000 1.072 191 I HN -0.184 nan 8.210 nan 0.000 0.417 192 F N 0.600 120.484 119.950 -0.110 0.000 2.483 192 F HA 0.432 4.959 4.527 0.001 0.000 0.329 192 F C -2.046 173.664 175.800 -0.151 0.000 1.064 192 F CA -2.762 55.120 58.000 -0.195 0.000 0.986 192 F CB -0.097 38.676 39.000 -0.379 0.000 1.218 192 F HN -0.318 nan 8.300 nan 0.000 0.484 193 P HA 0.119 nan 4.420 nan 0.000 0.268 193 P C -1.017 176.284 177.300 0.002 0.000 1.208 193 P CA -0.390 62.735 63.100 0.041 0.000 0.777 193 P CB 0.324 32.083 31.700 0.097 0.000 0.875 194 A N 2.186 125.013 122.820 0.012 0.000 2.561 194 A HA 0.377 4.697 4.320 0.001 0.000 0.251 194 A C 1.534 179.109 177.584 -0.016 0.000 1.062 194 A CA 0.882 52.918 52.037 -0.001 0.000 0.761 194 A CB -1.567 17.439 19.000 0.011 0.000 0.986 194 A HN 0.904 nan 8.150 nan 0.000 0.510 195 G N 1.241 110.016 108.800 -0.042 0.000 2.194 195 G HA2 -0.250 3.710 3.960 0.001 0.000 0.236 195 G HA3 -0.250 3.710 3.960 0.001 0.000 0.236 195 G C 0.910 175.748 174.900 -0.102 0.000 0.987 195 G CA 0.452 45.522 45.100 -0.049 0.000 0.635 195 G HN 1.178 nan 8.290 nan 0.000 0.520 196 V N -0.122 119.683 119.914 -0.182 0.000 2.427 196 V HA 0.111 4.231 4.120 0.001 0.000 0.248 196 V C 1.359 177.205 176.094 -0.413 0.000 1.051 196 V CA 2.002 64.069 62.300 -0.387 0.000 1.048 196 V CB 0.298 31.701 31.823 -0.700 0.000 0.666 196 V HN 0.378 nan 8.190 nan 0.000 0.456 197 V N 1.569 121.286 119.914 -0.329 0.000 2.483 197 V HA 0.480 4.601 4.120 0.001 0.000 0.297 197 V C -0.802 175.207 176.094 -0.141 0.000 1.027 197 V CA -0.801 61.331 62.300 -0.281 0.000 0.855 197 V CB 1.779 33.382 31.823 -0.367 0.000 0.995 197 V HN 0.423 nan 8.190 nan 0.000 0.424 198 N N 5.474 124.112 118.700 -0.104 0.000 2.296 198 N HA 0.665 5.405 4.740 0.001 0.000 0.294 198 N C -1.338 174.155 175.510 -0.029 0.000 1.033 198 N CA -0.451 52.567 53.050 -0.053 0.000 0.839 198 N CB 3.112 41.570 38.487 -0.048 0.000 1.395 198 N HN 0.482 nan 8.380 nan 0.000 0.479 199 I N 2.587 123.158 120.570 0.002 0.000 2.466 199 I HA 0.415 4.586 4.170 0.001 0.000 0.289 199 I C -0.207 175.947 176.117 0.061 0.000 1.026 199 I CA -0.569 60.751 61.300 0.033 0.000 1.078 199 I CB 1.815 39.844 38.000 0.048 0.000 1.249 199 I HN 0.230 nan 8.210 nan 0.000 0.429 200 L N 4.774 126.043 121.223 0.075 0.000 2.341 200 L HA 0.636 4.976 4.340 0.001 0.000 0.267 200 L C -1.078 175.904 176.870 0.187 0.000 1.022 200 L CA -0.912 53.990 54.840 0.104 0.000 0.844 200 L CB 1.930 44.024 42.059 0.060 0.000 1.436 200 L HN 0.438 nan 8.230 nan 0.000 0.483 201 F N -0.338 119.635 119.950 0.039 0.000 2.569 201 F HA 0.745 5.273 4.527 0.001 0.000 0.312 201 F C -0.126 175.697 175.800 0.040 0.000 1.109 201 F CA 0.154 58.180 58.000 0.044 0.000 0.919 201 F CB 2.028 41.058 39.000 0.049 0.000 1.211 201 F HN 0.523 nan 8.300 nan 0.000 0.446 202 G N 4.200 112.307 108.800 -1.154 0.000 2.357 202 G HA2 0.175 4.136 3.960 0.001 0.000 0.289 202 G HA3 0.175 4.136 3.960 0.001 0.000 0.289 202 G C -1.804 172.795 174.900 -0.501 0.000 1.302 202 G CA -1.354 43.167 45.100 -0.965 0.000 0.936 202 G HN 0.793 nan 8.290 nan 0.000 0.513 203 R N -0.329 119.990 120.500 -0.302 0.000 2.528 203 R HA 0.504 4.844 4.340 0.001 0.000 0.271 203 R C 1.888 178.123 176.300 -0.110 0.000 1.056 203 R CA 0.171 56.171 56.100 -0.167 0.000 1.117 203 R CB 0.840 31.074 30.300 -0.109 0.000 1.085 203 R HN 0.847 nan 8.270 nan 0.000 0.530 204 G N 1.446 110.201 108.800 -0.076 0.000 2.574 204 G HA2 -0.315 3.645 3.960 0.001 0.000 0.220 204 G HA3 -0.315 3.645 3.960 0.001 0.000 0.220 204 G C 1.222 176.083 174.900 -0.066 0.000 1.173 204 G CA 0.813 45.876 45.100 -0.060 0.000 0.772 204 G HN 0.420 nan 8.290 nan 0.000 0.585 205 K N -0.497 119.858 120.400 -0.075 0.000 2.097 205 K HA -0.055 4.265 4.320 0.001 0.000 0.205 205 K C 2.698 179.275 176.600 -0.040 0.000 1.050 205 K CA 1.589 57.835 56.287 -0.067 0.000 0.938 205 K CB -0.346 32.114 32.500 -0.067 0.000 0.718 205 K HN 0.414 nan 8.250 nan 0.000 0.442 206 T N -0.719 113.809 114.554 -0.042 0.000 3.010 206 T HA 0.033 4.384 4.350 0.001 0.000 0.252 206 T C 1.669 176.358 174.700 -0.018 0.000 1.047 206 T CA 0.655 62.739 62.100 -0.026 0.000 1.140 206 T CB 0.314 69.163 68.868 -0.031 0.000 0.885 206 T HN -0.078 nan 8.240 nan 0.000 0.464 207 V N 0.125 120.016 119.914 -0.039 0.000 3.151 207 V HA 0.358 4.479 4.120 0.001 0.000 0.241 207 V C 2.817 178.906 176.094 -0.008 0.000 1.173 207 V CA 0.911 63.196 62.300 -0.026 0.000 1.154 207 V CB -0.390 31.394 31.823 -0.064 0.000 0.898 207 V HN 0.505 nan 8.190 nan 0.000 0.473 208 G N 0.066 108.852 108.800 -0.023 0.000 2.404 208 G HA2 -0.216 3.744 3.960 0.001 0.000 0.215 208 G HA3 -0.216 3.744 3.960 0.001 0.000 0.215 208 G C 1.172 176.078 174.900 0.009 0.000 1.174 208 G CA 1.096 46.193 45.100 -0.005 0.000 0.780 208 G HN 0.440 nan 8.290 nan 0.000 0.537 209 D N 1.169 121.555 120.400 -0.023 0.000 2.106 209 D HA -0.093 4.547 4.640 0.001 0.000 0.191 209 D C 0.193 176.576 176.300 0.138 0.000 0.997 209 D CA 1.427 55.398 54.000 -0.049 0.000 0.834 209 D CB -1.191 39.550 40.800 -0.098 0.000 0.956 209 D HN 0.263 nan 8.370 nan 0.000 0.448 210 P HA -0.087 nan 4.420 nan 0.000 0.218 210 P C 1.813 179.209 177.300 0.161 0.000 1.149 210 P CA 0.630 63.814 63.100 0.140 0.000 0.817 210 P CB 0.036 31.797 31.700 0.101 0.000 0.785 211 L N 0.632 121.926 121.223 0.118 0.000 2.007 211 L HA -0.082 4.259 4.340 0.001 0.000 0.205 211 L C 2.293 179.240 176.870 0.129 0.000 1.073 211 L CA 2.858 57.758 54.840 0.100 0.000 0.744 211 L CB -1.950 40.142 42.059 0.054 0.000 0.898 211 L HN 0.040 nan 8.230 nan 0.000 0.435 212 T N -3.608 111.030 114.554 0.139 0.000 2.962 212 T HA 0.002 4.352 4.350 0.001 0.000 0.270 212 T C 1.602 176.409 174.700 0.178 0.000 1.088 212 T CA 0.729 62.921 62.100 0.153 0.000 1.127 212 T CB -0.891 68.075 68.868 0.164 0.000 0.883 212 T HN 0.417 nan 8.240 nan 0.000 0.493 213 G N -0.140 108.792 108.800 0.221 0.000 3.189 213 G HA2 0.096 4.056 3.960 0.001 0.000 0.225 213 G HA3 0.096 4.056 3.960 0.001 0.000 0.225 213 G C 0.257 175.184 174.900 0.044 0.000 1.159 213 G CA -0.491 44.646 45.100 0.062 0.000 0.763 213 G HN 0.579 nan 8.290 nan 0.000 0.549 214 H N 1.477 120.559 119.070 0.021 0.000 2.886 214 H HA 0.085 4.641 4.556 0.001 0.000 0.329 214 H C -1.374 173.947 175.328 -0.010 0.000 1.044 214 H CA -1.146 54.907 56.048 0.007 0.000 1.456 214 H CB 2.075 31.846 29.762 0.015 0.000 1.464 214 H HN -0.021 nan 8.280 nan 0.000 0.573 215 P HA -0.131 nan 4.420 nan 0.000 0.219 215 P C 0.917 178.271 177.300 0.090 0.000 1.146 215 P CA 1.296 64.381 63.100 -0.024 0.000 0.808 215 P CB 0.382 32.022 31.700 -0.100 0.000 0.779 216 K N -1.052 119.516 120.400 0.280 0.000 2.393 216 K HA 0.135 4.455 4.320 0.001 0.000 0.193 216 K C 0.376 177.020 176.600 0.073 0.000 1.026 216 K CA 0.081 56.470 56.287 0.171 0.000 1.064 216 K CB 0.139 32.750 32.500 0.185 0.000 0.833 216 K HN 0.100 nan 8.250 nan 0.000 0.521 217 V N 2.525 122.493 119.914 0.091 0.000 2.530 217 V HA 0.104 4.224 4.120 0.001 0.000 0.282 217 V C 1.192 177.290 176.094 0.007 0.000 1.048 217 V CA -0.044 62.270 62.300 0.024 0.000 0.997 217 V CB 1.436 33.290 31.823 0.051 0.000 0.987 217 V HN 0.114 nan 8.190 nan 0.000 0.477 218 R N 3.253 123.737 120.500 -0.025 0.000 2.373 218 R HA 0.407 4.747 4.340 0.001 0.000 0.221 218 R C -0.012 176.277 176.300 -0.018 0.000 0.893 218 R CA 0.241 56.322 56.100 -0.032 0.000 1.049 218 R CB 0.423 30.679 30.300 -0.072 0.000 1.119 218 R HN 0.696 nan 8.270 nan 0.000 0.535 219 M N 0.419 120.017 119.600 -0.003 0.000 2.322 219 M HA 0.330 4.810 4.480 0.001 0.000 0.285 219 M C -1.758 174.568 176.300 0.043 0.000 1.119 219 M CA -0.579 54.728 55.300 0.012 0.000 0.953 219 M CB 2.392 34.992 32.600 -0.000 0.000 1.701 219 M HN -0.297 nan 8.290 nan 0.000 0.479 220 V N 2.697 122.647 119.914 0.059 0.000 2.459 220 V HA 0.608 4.728 4.120 0.001 0.000 0.295 220 V C -0.433 175.728 176.094 0.113 0.000 1.029 220 V CA -0.560 61.790 62.300 0.082 0.000 0.874 220 V CB 1.727 33.598 31.823 0.080 0.000 0.985 220 V HN 0.850 nan 8.190 nan 0.000 0.438 221 S N 4.850 120.633 115.700 0.138 0.000 2.449 221 S HA 0.822 5.293 4.470 0.001 0.000 0.310 221 S C -1.122 173.582 174.600 0.173 0.000 1.096 221 S CA -0.477 57.845 58.200 0.203 0.000 1.095 221 S CB 1.066 64.413 63.200 0.245 0.000 1.007 221 S HN 0.648 nan 8.310 nan 0.000 0.474 222 L N 4.502 125.822 121.223 0.162 0.000 2.431 222 L HA 0.741 5.082 4.340 0.001 0.000 0.266 222 L C -0.970 175.949 176.870 0.081 0.000 0.978 222 L CA 0.112 55.008 54.840 0.093 0.000 0.822 222 L CB 2.409 44.495 42.059 0.046 0.000 1.310 222 L HN 0.619 nan 8.230 nan 0.000 0.409 223 T N 4.137 118.729 114.554 0.063 0.000 2.864 223 T HA 0.866 5.217 4.350 0.001 0.000 0.299 223 T C -0.104 174.572 174.700 -0.040 0.000 1.011 223 T CA 0.001 62.125 62.100 0.041 0.000 0.975 223 T CB 1.215 70.141 68.868 0.097 0.000 0.962 223 T HN 1.046 nan 8.240 nan 0.000 0.448 224 G N 1.885 110.640 108.800 -0.075 0.000 2.450 224 G HA2 0.538 4.499 3.960 0.001 0.000 0.273 224 G HA3 0.538 4.499 3.960 0.001 0.000 0.273 224 G C -0.603 174.210 174.900 -0.146 0.000 1.221 224 G CA -0.274 44.736 45.100 -0.149 0.000 0.900 224 G HN 0.825 nan 8.290 nan 0.000 0.483 225 S N -0.658 114.961 115.700 -0.134 0.000 2.617 225 S HA 0.452 4.922 4.470 0.001 0.000 0.269 225 S C 1.530 176.100 174.600 -0.051 0.000 1.292 225 S CA -0.221 57.917 58.200 -0.103 0.000 1.010 225 S CB 1.027 64.180 63.200 -0.079 0.000 0.944 225 S HN 0.563 nan 8.310 nan 0.000 0.536 226 I N 1.270 121.823 120.570 -0.028 0.000 2.264 226 I HA -0.184 3.986 4.170 0.001 0.000 0.248 226 I C 2.791 178.897 176.117 -0.018 0.000 1.111 226 I CA 1.600 62.883 61.300 -0.029 0.000 1.382 226 I CB -0.911 37.069 38.000 -0.033 0.000 1.060 226 I HN 0.852 nan 8.210 nan 0.000 0.418 227 A N 0.384 123.198 122.820 -0.011 0.000 1.969 227 A HA -0.148 4.172 4.320 0.001 0.000 0.218 227 A C 2.375 179.974 177.584 0.025 0.000 1.169 227 A CA 2.086 54.125 52.037 0.003 0.000 0.635 227 A CB -0.894 18.102 19.000 -0.006 0.000 0.810 227 A HN 0.364 nan 8.150 nan 0.000 0.445 228 T N -0.162 114.397 114.554 0.009 0.000 2.746 228 T HA -0.035 4.315 4.350 0.001 0.000 0.267 228 T C 1.994 176.727 174.700 0.056 0.000 1.039 228 T CA 1.414 63.534 62.100 0.033 0.000 1.142 228 T CB -0.623 68.247 68.868 0.003 0.000 0.866 228 T HN 0.569 nan 8.240 nan 0.000 0.444 229 G N 1.092 109.899 108.800 0.012 0.000 2.459 229 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 229 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 229 G C 1.349 176.258 174.900 0.015 0.000 1.183 229 G CA 1.135 46.230 45.100 -0.008 0.000 0.776 229 G HN 0.579 nan 8.290 nan 0.000 0.552 230 E N -0.363 119.850 120.200 0.021 0.000 2.065 230 E HA -0.308 4.043 4.350 0.001 0.000 0.201 230 E C 2.100 178.739 176.600 0.065 0.000 1.016 230 E CA 1.391 57.813 56.400 0.037 0.000 0.818 230 E CB -0.434 29.286 29.700 0.034 0.000 0.749 230 E HN 0.651 nan 8.360 nan 0.000 0.453 231 H N 0.297 119.368 119.070 0.003 0.000 2.290 231 H HA -0.141 4.416 4.556 0.001 0.000 0.298 231 H C 2.368 177.723 175.328 0.045 0.000 1.087 231 H CA 1.982 58.037 56.048 0.010 0.000 1.291 231 H CB -0.137 29.611 29.762 -0.024 0.000 1.369 231 H HN 0.245 nan 8.280 nan 0.000 0.492 232 I N 0.594 121.154 120.570 -0.016 0.000 2.179 232 I HA -0.298 3.873 4.170 0.001 0.000 0.242 232 I C 2.638 178.756 176.117 0.002 0.000 1.088 232 I CA 1.004 62.295 61.300 -0.015 0.000 1.357 232 I CB -0.206 37.823 38.000 0.049 0.000 1.051 232 I HN 0.257 nan 8.210 nan 0.000 0.409 233 I N 0.368 120.946 120.570 0.014 0.000 2.118 233 I HA -0.347 3.824 4.170 0.001 0.000 0.241 233 I C 2.621 178.735 176.117 -0.005 0.000 1.070 233 I CA 1.853 63.167 61.300 0.023 0.000 1.327 233 I CB -0.534 37.494 38.000 0.047 0.000 1.034 233 I HN 0.222 nan 8.210 nan 0.000 0.405 234 S N -0.514 115.172 115.700 -0.023 0.000 2.368 234 S HA -0.282 4.188 4.470 0.001 0.000 0.225 234 S C 1.945 176.516 174.600 -0.049 0.000 1.030 234 S CA 1.608 59.789 58.200 -0.031 0.000 0.999 234 S CB -0.726 62.462 63.200 -0.019 0.000 0.844 234 S HN 0.538 nan 8.310 nan 0.000 0.459 235 H N 2.101 121.040 119.070 -0.219 0.000 2.456 235 H HA -0.042 4.514 4.556 0.001 0.000 0.296 235 H C 1.873 177.131 175.328 -0.116 0.000 1.079 235 H CA 1.798 57.711 56.048 -0.225 0.000 1.322 235 H CB -0.135 29.365 29.762 -0.437 0.000 1.388 235 H HN 0.529 nan 8.280 nan 0.000 0.538 236 T N -3.602 110.900 114.554 -0.087 0.000 3.054 236 T HA 0.420 4.771 4.350 0.001 0.000 0.255 236 T C 1.933 176.591 174.700 -0.071 0.000 1.035 236 T CA 0.133 62.176 62.100 -0.093 0.000 0.941 236 T CB 0.143 69.004 68.868 -0.011 0.000 1.026 236 T HN 0.344 nan 8.240 nan 0.000 0.533 237 A N 2.645 125.426 122.820 -0.064 0.000 1.933 237 A HA -0.057 4.264 4.320 0.001 0.000 0.218 237 A C 2.627 180.179 177.584 -0.053 0.000 1.175 237 A CA 1.969 53.978 52.037 -0.046 0.000 0.628 237 A CB -1.173 17.805 19.000 -0.037 0.000 0.814 237 A HN 0.757 nan 8.150 nan 0.000 0.444 238 S N 0.204 115.861 115.700 -0.073 0.000 2.465 238 S HA -0.108 4.363 4.470 0.001 0.000 0.241 238 S C 1.415 175.980 174.600 -0.059 0.000 1.000 238 S CA 1.604 59.764 58.200 -0.067 0.000 0.964 238 S CB -0.597 62.553 63.200 -0.083 0.000 0.763 238 S HN 1.022 nan 8.310 nan 0.000 0.512 239 S N 0.768 116.432 115.700 -0.060 0.000 2.664 239 S HA 0.403 4.874 4.470 0.001 0.000 0.245 239 S C 0.545 175.125 174.600 -0.034 0.000 1.019 239 S CA -0.400 57.773 58.200 -0.045 0.000 0.996 239 S CB -0.563 62.609 63.200 -0.045 0.000 0.878 239 S HN 0.446 nan 8.310 nan 0.000 0.493 240 I N 0.648 121.197 120.570 -0.034 0.000 5.200 240 I HA -0.260 3.911 4.170 0.001 0.000 0.126 240 I C 0.202 176.304 176.117 -0.025 0.000 1.374 240 I CA 0.889 62.171 61.300 -0.030 0.000 2.633 240 I CB -2.396 35.587 38.000 -0.030 0.000 2.409 240 I HN 0.535 nan 8.210 nan 0.000 0.319 241 K N 1.315 121.704 120.400 -0.020 0.000 2.436 241 K HA 0.160 4.481 4.320 0.001 0.000 0.275 241 K C 0.834 177.430 176.600 -0.006 0.000 0.999 241 K CA -0.442 55.839 56.287 -0.010 0.000 0.980 241 K CB 0.587 33.088 32.500 0.002 0.000 0.919 241 K HN 0.153 nan 8.250 nan 0.000 0.484 242 R N 1.668 122.162 120.500 -0.010 0.000 2.484 242 R HA -0.022 4.318 4.340 0.001 0.000 0.293 242 R C -0.194 176.123 176.300 0.029 0.000 1.023 242 R CA 0.517 56.610 56.100 -0.012 0.000 1.037 242 R CB 0.254 30.534 30.300 -0.034 0.000 0.951 242 R HN 0.694 nan 8.270 nan 0.000 0.418 243 T N 0.867 115.464 114.554 0.071 0.000 2.932 243 T HA 0.405 4.755 4.350 0.001 0.000 0.289 243 T C -0.951 173.920 174.700 0.286 0.000 1.039 243 T CA -0.826 61.373 62.100 0.165 0.000 1.024 243 T CB 1.574 70.558 68.868 0.193 0.000 1.090 243 T HN 0.752 nan 8.240 nan 0.000 0.496 244 H N 0.350 119.499 119.070 0.131 0.000 3.096 244 H HA 0.625 5.181 4.556 0.001 0.000 0.335 244 H C -1.649 173.689 175.328 0.017 0.000 0.990 244 H CA -0.575 55.527 56.048 0.090 0.000 1.393 244 H CB 1.375 31.099 29.762 -0.064 0.000 1.742 244 H HN 0.704 nan 8.280 nan 0.000 0.501 245 M N 3.807 123.223 119.600 -0.307 0.000 2.267 245 M HA 0.319 4.799 4.480 0.001 0.000 0.289 245 M C -1.650 174.458 176.300 -0.319 0.000 1.043 245 M CA -0.329 54.779 55.300 -0.321 0.000 0.928 245 M CB 2.036 34.297 32.600 -0.564 0.000 1.613 245 M HN 0.588 nan 8.290 nan 0.000 0.450 246 E N 5.359 125.479 120.200 -0.132 0.000 2.235 246 E HA 0.346 4.696 4.350 0.001 0.000 0.252 246 E C -1.304 175.284 176.600 -0.020 0.000 0.886 246 E CA -0.058 56.310 56.400 -0.054 0.000 0.767 246 E CB 0.890 30.642 29.700 0.088 0.000 1.205 246 E HN 0.838 nan 8.360 nan 0.000 0.421 247 L N 3.218 124.421 121.223 -0.034 0.000 3.110 247 L HA 0.427 4.767 4.340 0.001 0.000 0.266 247 L C 0.811 177.714 176.870 0.055 0.000 1.257 247 L CA -0.132 54.697 54.840 -0.018 0.000 1.038 247 L CB 0.243 42.272 42.059 -0.051 0.000 1.395 247 L HN 0.708 nan 8.230 nan 0.000 0.566 248 G N -0.196 108.655 108.800 0.086 0.000 2.685 248 G HA2 0.164 4.124 3.960 0.001 0.000 0.387 248 G HA3 0.164 4.124 3.960 0.001 0.000 0.387 248 G C -0.409 174.583 174.900 0.153 0.000 1.324 248 G CA -0.525 44.647 45.100 0.119 0.000 0.878 248 G HN 0.547 nan 8.290 nan 0.000 0.527 249 G N -1.396 107.392 108.800 -0.020 0.000 2.606 249 G HA2 0.803 4.763 3.960 0.001 0.000 0.300 249 G HA3 0.803 4.763 3.960 0.001 0.000 0.300 249 G C -1.184 173.421 174.900 -0.491 0.000 1.360 249 G CA 0.352 45.388 45.100 -0.107 0.000 0.783 249 G HN 1.395 nan 8.290 nan 0.000 0.484 250 K N -0.195 120.052 120.400 -0.254 0.000 2.897 250 K HA 0.604 4.925 4.320 0.001 0.000 0.243 250 K C -0.204 176.427 176.600 0.051 0.000 1.189 250 K CA -0.104 56.077 56.287 -0.177 0.000 1.032 250 K CB 0.638 32.961 32.500 -0.295 0.000 1.302 250 K HN 0.950 nan 8.250 nan 0.000 0.568 251 A N 4.289 127.165 122.820 0.094 0.000 2.484 251 A HA 0.368 4.689 4.320 0.001 0.000 0.268 251 A C -2.219 175.423 177.584 0.095 0.000 1.114 251 A CA -0.863 51.247 52.037 0.123 0.000 0.780 251 A CB -0.424 18.791 19.000 0.359 0.000 1.061 251 A HN 0.437 nan 8.150 nan 0.000 0.505 252 P HA 0.286 nan 4.420 nan 0.000 0.275 252 P C -0.701 176.729 177.300 0.216 0.000 1.227 252 P CA -0.133 63.067 63.100 0.167 0.000 0.781 252 P CB 1.101 32.926 31.700 0.209 0.000 0.906 253 V N 5.183 125.237 119.914 0.233 0.000 2.304 253 V HA 0.305 4.425 4.120 0.001 0.000 0.278 253 V C 0.343 176.615 176.094 0.296 0.000 1.018 253 V CA -0.392 62.077 62.300 0.281 0.000 0.814 253 V CB 0.720 32.600 31.823 0.095 0.000 1.021 253 V HN 0.405 nan 8.190 nan 0.000 0.440 254 I N 5.410 126.192 120.570 0.354 0.000 2.297 254 I HA 0.366 4.536 4.170 0.001 0.000 0.291 254 I C -0.437 175.868 176.117 0.313 0.000 1.033 254 I CA -0.457 60.986 61.300 0.237 0.000 1.253 254 I CB 1.480 39.523 38.000 0.071 0.000 1.396 254 I HN 0.260 nan 8.210 nan 0.000 0.476 255 V N 7.460 127.536 119.914 0.270 0.000 2.350 255 V HA 0.367 4.487 4.120 0.001 0.000 0.285 255 V C -0.092 176.146 176.094 0.240 0.000 1.014 255 V CA -0.500 61.971 62.300 0.285 0.000 0.831 255 V CB 0.934 32.833 31.823 0.127 0.000 1.000 255 V HN 0.396 nan 8.190 nan 0.000 0.433 256 F N 1.645 121.811 119.950 0.360 0.000 2.368 256 F HA 0.352 4.879 4.527 0.001 0.000 0.315 256 F C 1.640 177.526 175.800 0.142 0.000 1.145 256 F CA -0.312 57.852 58.000 0.273 0.000 1.095 256 F CB 0.681 39.838 39.000 0.262 0.000 1.286 256 F HN 0.426 nan 8.300 nan 0.000 0.530 257 D N 0.182 120.757 120.400 0.291 0.000 2.221 257 D HA -0.155 4.485 4.640 0.001 0.000 0.204 257 D C 1.330 177.724 176.300 0.157 0.000 0.982 257 D CA 1.408 55.504 54.000 0.159 0.000 0.857 257 D CB -0.320 40.547 40.800 0.111 0.000 0.934 257 D HN 0.512 nan 8.370 nan 0.000 0.475 258 D N -0.323 120.194 120.400 0.195 0.000 2.342 258 D HA 0.131 4.771 4.640 0.001 0.000 0.221 258 D C 0.443 176.849 176.300 0.176 0.000 1.101 258 D CA -0.249 53.841 54.000 0.149 0.000 0.837 258 D CB -0.387 40.480 40.800 0.112 0.000 0.938 258 D HN -0.029 nan 8.370 nan 0.000 0.508 259 A N 0.619 123.578 122.820 0.231 0.000 2.425 259 A HA 0.169 4.490 4.320 0.001 0.000 0.242 259 A C 0.237 177.940 177.584 0.198 0.000 1.077 259 A CA -0.283 51.913 52.037 0.265 0.000 0.781 259 A CB 0.222 19.420 19.000 0.330 0.000 1.020 259 A HN 0.135 nan 8.150 nan 0.000 0.494 260 D N 1.885 122.420 120.400 0.226 0.000 2.359 260 D HA 0.115 4.755 4.640 0.001 0.000 0.250 260 D C 1.036 177.419 176.300 0.139 0.000 1.264 260 D CA -0.414 53.688 54.000 0.170 0.000 0.911 260 D CB 0.035 40.942 40.800 0.179 0.000 1.056 260 D HN 0.256 nan 8.370 nan 0.000 0.499 261 I N 3.138 123.755 120.570 0.079 0.000 2.286 261 I HA -0.194 3.976 4.170 0.001 0.000 0.248 261 I C 1.986 178.095 176.117 -0.013 0.000 1.115 261 I CA 0.893 62.205 61.300 0.020 0.000 1.392 261 I CB -0.833 37.170 38.000 0.006 0.000 1.065 261 I HN 0.431 nan 8.210 nan 0.000 0.418 262 E N 0.825 121.031 120.200 0.012 0.000 2.160 262 E HA -0.148 4.202 4.350 0.001 0.000 0.195 262 E C 2.261 178.863 176.600 0.004 0.000 0.991 262 E CA 1.467 57.866 56.400 -0.002 0.000 0.810 262 E CB -0.115 29.594 29.700 0.015 0.000 0.742 262 E HN 0.483 nan 8.360 nan 0.000 0.466 263 A N -0.409 122.452 122.820 0.067 0.000 1.935 263 A HA -0.043 4.277 4.320 0.001 0.000 0.214 263 A C 2.331 179.938 177.584 0.038 0.000 1.178 263 A CA 0.806 52.937 52.037 0.157 0.000 0.640 263 A CB -0.268 18.927 19.000 0.326 0.000 0.825 263 A HN 0.149 nan 8.150 nan 0.000 0.447 264 V N -0.339 119.471 119.914 -0.172 0.000 2.343 264 V HA -0.216 3.905 4.120 0.001 0.000 0.247 264 V C 2.529 178.360 176.094 -0.438 0.000 1.051 264 V CA 2.023 63.908 62.300 -0.691 0.000 1.036 264 V CB -0.690 30.796 31.823 -0.561 0.000 0.654 264 V HN 0.357 nan 8.190 nan 0.000 0.451 265 V N -0.290 119.480 119.914 -0.239 0.000 2.323 265 V HA -0.240 3.880 4.120 0.001 0.000 0.244 265 V C 2.440 178.423 176.094 -0.186 0.000 1.041 265 V CA 2.166 64.352 62.300 -0.190 0.000 1.025 265 V CB -0.469 31.277 31.823 -0.129 0.000 0.656 265 V HN 0.623 nan 8.190 nan 0.000 0.451 266 E N 0.232 120.344 120.200 -0.147 0.000 2.097 266 E HA -0.222 4.129 4.350 0.001 0.000 0.196 266 E C 2.202 178.643 176.600 -0.265 0.000 1.000 266 E CA 1.669 57.979 56.400 -0.149 0.000 0.804 266 E CB -0.501 29.156 29.700 -0.071 0.000 0.740 266 E HN 0.581 nan 8.360 nan 0.000 0.454 267 G N 0.063 108.704 108.800 -0.265 0.000 2.414 267 G HA2 -0.232 3.728 3.960 0.001 0.000 0.215 267 G HA3 -0.232 3.728 3.960 0.001 0.000 0.215 267 G C 1.655 176.150 174.900 -0.674 0.000 1.188 267 G CA 0.950 45.773 45.100 -0.461 0.000 0.783 267 G HN 0.245 nan 8.290 nan 0.000 0.537 268 V N 0.904 120.610 119.914 -0.346 0.000 2.407 268 V HA -0.153 3.968 4.120 0.001 0.000 0.248 268 V C 2.756 178.792 176.094 -0.098 0.000 1.055 268 V CA 2.013 64.183 62.300 -0.217 0.000 1.049 268 V CB -0.514 31.193 31.823 -0.192 0.000 0.662 268 V HN 0.413 nan 8.190 nan 0.000 0.455 269 R N -0.214 120.208 120.500 -0.130 0.000 2.117 269 R HA -0.201 4.139 4.340 0.001 0.000 0.243 269 R C 2.182 178.449 176.300 -0.056 0.000 1.143 269 R CA 2.247 58.303 56.100 -0.073 0.000 0.968 269 R CB -0.284 29.923 30.300 -0.156 0.000 0.863 269 R HN 0.548 nan 8.270 nan 0.000 0.444 270 T N -0.162 114.209 114.554 -0.305 0.000 2.901 270 T HA 0.024 4.375 4.350 0.001 0.000 0.252 270 T C 1.085 175.605 174.700 -0.300 0.000 1.035 270 T CA 0.884 62.785 62.100 -0.331 0.000 1.142 270 T CB -0.078 68.430 68.868 -0.599 0.000 0.869 270 T HN 0.139 nan 8.240 nan 0.000 0.442 271 F N 1.322 121.049 119.950 -0.373 0.000 2.710 271 F HA 0.349 4.877 4.527 0.001 0.000 0.298 271 F C 2.380 177.895 175.800 -0.476 0.000 1.137 271 F CA -0.505 57.040 58.000 -0.759 0.000 1.444 271 F CB -1.159 37.494 39.000 -0.579 0.000 1.111 271 F HN 0.203 nan 8.300 nan 0.000 0.580 272 G N -1.816 106.853 108.800 -0.218 0.000 2.551 272 G HA2 -0.142 3.818 3.960 0.001 0.000 0.216 272 G HA3 -0.142 3.818 3.960 0.001 0.000 0.216 272 G C 0.899 175.372 174.900 -0.711 0.000 1.137 272 G CA 0.500 45.276 45.100 -0.540 0.000 0.798 272 G HN 0.412 nan 8.290 nan 0.000 0.536 273 Y N -2.473 117.804 120.300 -0.039 0.000 2.540 273 Y HA 0.351 4.901 4.550 0.001 0.000 0.257 273 Y C 0.384 176.307 175.900 0.039 0.000 1.090 273 Y CA -1.629 56.471 58.100 -0.000 0.000 1.242 273 Y CB 0.114 38.562 38.460 -0.020 0.000 1.325 273 Y HN 0.088 nan 8.280 nan 0.000 0.544 274 Y N 2.295 122.623 120.300 0.047 0.000 2.480 274 Y HA 0.094 4.645 4.550 0.001 0.000 0.338 274 Y C 1.175 177.158 175.900 0.138 0.000 1.220 274 Y CA -0.116 58.038 58.100 0.090 0.000 1.430 274 Y CB 0.319 38.812 38.460 0.054 0.000 1.311 274 Y HN 0.286 nan 8.280 nan 0.000 0.575 275 N N 3.158 121.623 118.700 -0.391 0.000 2.708 275 N HA -0.275 4.466 4.740 0.001 0.000 0.249 275 N C 0.153 175.604 175.510 -0.099 0.000 1.097 275 N CA 1.242 54.149 53.050 -0.238 0.000 0.710 275 N CB -1.363 37.054 38.487 -0.116 0.000 1.032 275 N HN 1.262 nan 8.380 nan 0.000 0.551 276 A N -1.896 120.905 122.820 -0.032 0.000 2.799 276 A HA 0.023 4.343 4.320 0.001 0.000 0.287 276 A C 2.088 179.689 177.584 0.027 0.000 1.484 276 A CA 1.821 53.886 52.037 0.047 0.000 0.813 276 A CB -1.932 17.098 19.000 0.049 0.000 1.009 276 A HN 2.104 nan 8.150 nan 0.000 0.545 277 G N -2.298 106.500 108.800 -0.002 0.000 2.166 277 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 277 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 277 G C 0.089 174.829 174.900 -0.267 0.000 0.986 277 G CA 0.898 45.948 45.100 -0.083 0.000 0.683 277 G HN 1.389 nan 8.290 nan 0.000 0.527 278 Q N 0.845 120.429 119.800 -0.360 0.000 3.027 278 Q HA 0.380 4.720 4.340 0.001 0.000 0.260 278 Q C -0.576 174.833 176.000 -0.985 0.000 1.379 278 Q CA -0.018 55.193 55.803 -0.986 0.000 1.038 278 Q CB 0.475 29.043 28.738 -0.284 0.000 1.578 278 Q HN 0.428 nan 8.270 nan 0.000 0.571 279 D N -0.120 119.784 120.400 -0.826 0.000 2.966 279 D HA 0.089 4.729 4.640 0.001 0.000 0.222 279 D C 0.103 176.477 176.300 0.123 0.000 1.292 279 D CA -0.604 53.366 54.000 -0.050 0.000 0.907 279 D CB 1.653 42.656 40.800 0.339 0.000 1.621 279 D HN 0.273 nan 8.370 nan 0.000 0.557 280 C N 1.662 121.154 119.300 0.319 0.000 2.432 280 C HA -0.051 4.409 4.460 0.001 0.000 0.282 280 C C 2.153 177.342 174.990 0.331 0.000 1.388 280 C CA 1.444 60.697 59.018 0.392 0.000 1.777 280 C CB -1.255 26.711 27.740 0.377 0.000 1.882 280 C HN 0.728 nan 8.230 nan 0.000 0.520 281 T N -1.648 113.107 114.554 0.335 0.000 3.145 281 T HA 0.465 4.816 4.350 0.001 0.000 0.255 281 T C 0.515 175.549 174.700 0.558 0.000 1.039 281 T CA 0.383 62.739 62.100 0.426 0.000 0.928 281 T CB -0.191 68.935 68.868 0.431 0.000 1.029 281 T HN 0.396 nan 8.240 nan 0.000 0.554 282 A N 1.249 124.325 122.820 0.426 0.000 2.567 282 A HA 0.572 4.892 4.320 0.001 0.000 0.240 282 A C 1.128 178.813 177.584 0.169 0.000 1.053 282 A CA 0.052 52.281 52.037 0.320 0.000 0.755 282 A CB -0.460 18.608 19.000 0.114 0.000 0.978 282 A HN 0.911 nan 8.150 nan 0.000 0.507 283 A N 2.379 125.156 122.820 -0.072 0.000 3.030 283 A HA 0.306 4.626 4.320 0.001 0.000 0.273 283 A C 1.194 178.647 177.584 -0.219 0.000 1.841 283 A CA 0.319 52.136 52.037 -0.366 0.000 1.479 283 A CB -1.547 17.117 19.000 -0.559 0.000 1.048 283 A HN 1.674 nan 8.150 nan 0.000 0.612 284 C N -0.451 118.777 119.300 -0.121 0.000 2.865 284 C HA 0.463 4.924 4.460 0.001 0.000 0.280 284 C C 0.995 175.917 174.990 -0.114 0.000 1.255 284 C CA -0.253 58.685 59.018 -0.133 0.000 1.705 284 C CB -0.982 26.709 27.740 -0.081 0.000 2.080 284 C HN 0.711 nan 8.230 nan 0.000 0.591 285 R N 1.579 122.024 120.500 -0.092 0.000 2.363 285 R HA 0.632 4.972 4.340 0.001 0.000 0.297 285 R C -1.161 175.037 176.300 -0.171 0.000 1.208 285 R CA -0.540 55.478 56.100 -0.137 0.000 1.121 285 R CB -0.010 30.237 30.300 -0.087 0.000 1.124 285 R HN 0.517 nan 8.270 nan 0.000 0.561 286 I N 4.397 124.861 120.570 -0.176 0.000 2.371 286 I HA 0.169 4.339 4.170 0.001 0.000 0.290 286 I C -0.511 175.501 176.117 -0.176 0.000 1.028 286 I CA -0.643 60.593 61.300 -0.107 0.000 1.345 286 I CB 0.711 38.666 38.000 -0.076 0.000 1.407 286 I HN 0.498 nan 8.210 nan 0.000 0.501 287 Y N 5.077 125.459 120.300 0.136 0.000 2.353 287 Y HA 0.566 5.117 4.550 0.001 0.000 0.340 287 Y C 0.411 176.560 175.900 0.415 0.000 0.972 287 Y CA -0.644 57.614 58.100 0.262 0.000 1.157 287 Y CB 1.410 39.916 38.460 0.076 0.000 1.157 287 Y HN 0.602 nan 8.280 nan 0.000 0.495 288 A N 4.143 127.304 122.820 0.569 0.000 2.319 288 A HA 0.406 4.726 4.320 0.001 0.000 0.310 288 A C -0.462 177.113 177.584 -0.014 0.000 1.152 288 A CA -0.877 51.360 52.037 0.333 0.000 0.783 288 A CB 0.854 19.992 19.000 0.229 0.000 1.184 288 A HN 0.796 nan 8.150 nan 0.000 0.474 289 Q N 1.506 120.967 119.800 -0.565 0.000 2.354 289 Q HA -0.005 4.335 4.340 0.001 0.000 0.310 289 Q C 0.751 176.547 176.000 -0.341 0.000 1.104 289 Q CA 0.678 55.879 55.803 -1.003 0.000 0.968 289 Q CB 0.544 28.840 28.738 -0.736 0.000 1.251 289 Q HN 0.734 nan 8.270 nan 0.000 0.411 290 K N 2.201 122.417 120.400 -0.306 0.000 2.148 290 K HA -0.128 4.193 4.320 0.001 0.000 0.204 290 K C 1.757 178.340 176.600 -0.028 0.000 1.050 290 K CA 0.977 57.187 56.287 -0.127 0.000 0.942 290 K CB -0.243 32.179 32.500 -0.129 0.000 0.724 290 K HN 0.891 nan 8.250 nan 0.000 0.446 291 G N 2.282 111.055 108.800 -0.045 0.000 2.574 291 G HA2 -0.274 3.687 3.960 0.001 0.000 0.220 291 G HA3 -0.274 3.687 3.960 0.001 0.000 0.220 291 G C 1.410 176.327 174.900 0.028 0.000 1.173 291 G CA 1.778 46.877 45.100 -0.002 0.000 0.772 291 G HN 0.391 nan 8.290 nan 0.000 0.585 292 I N -3.110 117.479 120.570 0.033 0.000 3.956 292 I HA 0.373 4.543 4.170 0.001 0.000 0.333 292 I C 1.937 178.089 176.117 0.058 0.000 1.302 292 I CA -1.402 59.924 61.300 0.042 0.000 1.122 292 I CB -0.771 37.251 38.000 0.038 0.000 1.013 292 I HN 0.137 nan 8.210 nan 0.000 0.405 293 Y N 2.582 122.856 120.300 -0.042 0.000 2.069 293 Y HA -0.330 4.220 4.550 0.001 0.000 0.278 293 Y C 2.008 177.897 175.900 -0.019 0.000 1.175 293 Y CA 2.400 60.483 58.100 -0.030 0.000 1.134 293 Y CB -0.213 38.230 38.460 -0.028 0.000 0.965 293 Y HN 0.202 nan 8.280 nan 0.000 0.498 294 D N -1.305 119.133 120.400 0.062 0.000 2.149 294 D HA -0.106 4.534 4.640 0.001 0.000 0.201 294 D C 2.168 178.418 176.300 -0.083 0.000 0.972 294 D CA 1.753 55.737 54.000 -0.027 0.000 0.835 294 D CB -0.459 40.382 40.800 0.069 0.000 0.966 294 D HN 0.381 nan 8.370 nan 0.000 0.476 295 T N 1.732 116.260 114.554 -0.045 0.000 2.674 295 T HA -0.155 4.196 4.350 0.001 0.000 0.265 295 T C 1.945 176.593 174.700 -0.086 0.000 1.039 295 T CA 0.615 62.686 62.100 -0.049 0.000 1.150 295 T CB -0.458 68.399 68.868 -0.020 0.000 0.864 295 T HN 0.018 nan 8.240 nan 0.000 0.427 296 L N 1.418 122.579 121.223 -0.104 0.000 2.021 296 L HA -0.116 4.224 4.340 0.001 0.000 0.215 296 L C 2.485 179.245 176.870 -0.183 0.000 1.074 296 L CA 1.617 56.374 54.840 -0.138 0.000 0.760 296 L CB -0.943 41.032 42.059 -0.140 0.000 0.889 296 L HN 0.105 nan 8.230 nan 0.000 0.433 297 V N -0.397 119.355 119.914 -0.270 0.000 2.295 297 V HA -0.322 3.799 4.120 0.001 0.000 0.246 297 V C 2.578 178.576 176.094 -0.159 0.000 1.049 297 V CA 1.987 64.125 62.300 -0.269 0.000 1.024 297 V CB -0.613 30.956 31.823 -0.423 0.000 0.648 297 V HN 0.619 nan 8.190 nan 0.000 0.447 298 E N 0.143 120.265 120.200 -0.130 0.000 2.038 298 E HA -0.283 4.068 4.350 0.001 0.000 0.195 298 E C 2.264 178.815 176.600 -0.083 0.000 1.000 298 E CA 1.780 58.128 56.400 -0.088 0.000 0.803 298 E CB -0.080 29.580 29.700 -0.068 0.000 0.750 298 E HN 0.540 nan 8.360 nan 0.000 0.448 299 K N -0.239 120.109 120.400 -0.086 0.000 2.103 299 K HA -0.097 4.223 4.320 0.001 0.000 0.204 299 K C 2.116 178.661 176.600 -0.092 0.000 1.052 299 K CA 0.672 56.911 56.287 -0.079 0.000 0.945 299 K CB -0.082 32.375 32.500 -0.072 0.000 0.722 299 K HN 0.108 nan 8.250 nan 0.000 0.443 300 L N 0.720 121.880 121.223 -0.105 0.000 2.027 300 L HA -0.035 4.305 4.340 0.001 0.000 0.206 300 L C 2.113 178.926 176.870 -0.095 0.000 1.074 300 L CA 1.958 56.736 54.840 -0.104 0.000 0.745 300 L CB -1.118 40.876 42.059 -0.109 0.000 0.898 300 L HN 0.204 nan 8.230 nan 0.000 0.433 301 G N -0.894 107.852 108.800 -0.090 0.000 2.529 301 G HA2 -0.350 3.611 3.960 0.001 0.000 0.219 301 G HA3 -0.350 3.611 3.960 0.001 0.000 0.219 301 G C 1.605 176.450 174.900 -0.091 0.000 1.177 301 G CA 1.150 46.201 45.100 -0.082 0.000 0.773 301 G HN 0.643 nan 8.290 nan 0.000 0.573 302 A N 0.989 123.759 122.820 -0.085 0.000 1.902 302 A HA 0.283 4.603 4.320 0.001 0.000 0.217 302 A C 2.828 180.354 177.584 -0.095 0.000 1.181 302 A CA 2.346 54.334 52.037 -0.082 0.000 0.623 302 A CB -0.777 18.183 19.000 -0.068 0.000 0.818 302 A HN 0.879 nan 8.150 nan 0.000 0.443 303 A N -0.683 122.075 122.820 -0.104 0.000 1.930 303 A HA 0.035 4.355 4.320 0.001 0.000 0.217 303 A C 2.203 179.687 177.584 -0.166 0.000 1.175 303 A CA 1.678 53.644 52.037 -0.119 0.000 0.627 303 A CB -0.825 18.106 19.000 -0.116 0.000 0.815 303 A HN 0.369 nan 8.150 nan 0.000 0.443 304 V N -0.124 119.670 119.914 -0.200 0.000 2.427 304 V HA -0.215 3.905 4.120 0.001 0.000 0.248 304 V C 2.973 178.899 176.094 -0.280 0.000 1.051 304 V CA 1.705 63.801 62.300 -0.339 0.000 1.048 304 V CB -1.066 30.531 31.823 -0.376 0.000 0.666 304 V HN 0.597 nan 8.190 nan 0.000 0.456 305 A N 0.532 123.243 122.820 -0.181 0.000 2.125 305 A HA -0.193 4.127 4.320 0.001 0.000 0.219 305 A C 2.291 179.800 177.584 -0.126 0.000 1.156 305 A CA 2.122 54.075 52.037 -0.140 0.000 0.671 305 A CB -0.693 18.245 19.000 -0.103 0.000 0.794 305 A HN 0.659 nan 8.150 nan 0.000 0.459 306 T N -2.651 111.825 114.554 -0.128 0.000 3.107 306 T HA 0.366 4.716 4.350 0.001 0.000 0.249 306 T C 0.501 175.139 174.700 -0.103 0.000 1.096 306 T CA -0.334 61.704 62.100 -0.102 0.000 1.012 306 T CB -0.549 68.267 68.868 -0.086 0.000 0.977 306 T HN 0.211 nan 8.240 nan 0.000 0.527 307 L N 2.296 123.435 121.223 -0.140 0.000 2.601 307 L HA 0.137 4.478 4.340 0.001 0.000 0.277 307 L C 0.770 177.596 176.870 -0.073 0.000 1.219 307 L CA 0.173 54.941 54.840 -0.119 0.000 0.915 307 L CB 0.313 42.261 42.059 -0.185 0.000 1.160 307 L HN 0.103 nan 8.230 nan 0.000 0.494 308 K N 3.000 123.378 120.400 -0.038 0.000 2.234 308 K HA 0.307 4.627 4.320 0.001 0.000 0.277 308 K C -0.627 175.977 176.600 0.006 0.000 1.038 308 K CA -0.219 56.053 56.287 -0.024 0.000 0.888 308 K CB 1.286 33.777 32.500 -0.016 0.000 1.091 308 K HN 0.545 nan 8.250 nan 0.000 0.467 309 S N 0.928 116.621 115.700 -0.010 0.000 2.617 309 S HA 0.813 5.284 4.470 0.001 0.000 0.283 309 S C 0.118 174.682 174.600 -0.059 0.000 1.189 309 S CA -0.495 57.713 58.200 0.014 0.000 1.036 309 S CB 1.720 64.909 63.200 -0.019 0.000 1.014 309 S HN 0.873 nan 8.310 nan 0.000 0.522 310 G N 0.100 108.882 108.800 -0.030 0.000 2.325 310 G HA2 0.538 4.498 3.960 0.001 0.000 0.295 310 G HA3 0.538 4.498 3.960 0.001 0.000 0.295 310 G C -1.198 173.722 174.900 0.034 0.000 1.274 310 G CA -0.306 44.754 45.100 -0.067 0.000 0.857 310 G HN 0.921 nan 8.290 nan 0.000 0.499 311 A N 0.340 123.173 122.820 0.023 0.000 2.565 311 A HA 0.524 4.845 4.320 0.001 0.000 0.237 311 A C -0.857 176.781 177.584 0.091 0.000 1.053 311 A CA 0.305 52.382 52.037 0.066 0.000 0.755 311 A CB 0.050 19.070 19.000 0.033 0.000 0.980 311 A HN 0.336 nan 8.150 nan 0.000 0.506 312 P HA -0.142 nan 4.420 nan 0.000 0.219 312 P C 0.588 177.930 177.300 0.070 0.000 1.146 312 P CA 1.609 64.752 63.100 0.072 0.000 0.808 312 P CB 0.077 31.804 31.700 0.045 0.000 0.779 313 D N -2.085 118.351 120.400 0.060 0.000 2.340 313 D HA -0.048 4.593 4.640 0.001 0.000 0.220 313 D C 0.117 176.456 176.300 0.065 0.000 1.039 313 D CA 0.109 54.142 54.000 0.056 0.000 0.866 313 D CB -0.854 39.965 40.800 0.031 0.000 0.913 313 D HN 0.060 nan 8.370 nan 0.000 0.523 314 D N 0.946 121.391 120.400 0.074 0.000 2.277 314 D HA 0.036 4.677 4.640 0.001 0.000 0.249 314 D C 0.628 176.997 176.300 0.115 0.000 1.134 314 D CA -0.218 53.822 54.000 0.067 0.000 0.863 314 D CB 1.522 42.349 40.800 0.044 0.000 1.143 314 D HN -0.031 nan 8.370 nan 0.000 0.458 315 E N 1.239 121.482 120.200 0.071 0.000 2.265 315 E HA -0.164 4.187 4.350 0.001 0.000 0.196 315 E C 1.726 178.283 176.600 -0.072 0.000 0.996 315 E CA 1.023 57.428 56.400 0.007 0.000 0.832 315 E CB 0.249 29.910 29.700 -0.064 0.000 0.756 315 E HN 0.487 nan 8.360 nan 0.000 0.491 316 S N -1.045 114.651 115.700 -0.007 0.000 2.522 316 S HA -0.009 4.461 4.470 0.001 0.000 0.227 316 S C 0.863 175.494 174.600 0.051 0.000 0.986 316 S CA 0.090 58.284 58.200 -0.011 0.000 0.929 316 S CB -0.042 63.151 63.200 -0.013 0.000 0.769 316 S HN -0.045 nan 8.310 nan 0.000 0.529 317 T N 3.108 117.733 114.554 0.118 0.000 2.817 317 T HA 0.180 4.531 4.350 0.001 0.000 0.295 317 T C 0.632 175.468 174.700 0.227 0.000 0.958 317 T CA 0.073 62.261 62.100 0.147 0.000 1.157 317 T CB 0.929 69.878 68.868 0.135 0.000 0.898 317 T HN 0.473 nan 8.240 nan 0.000 0.536 318 E N 1.677 121.958 120.200 0.135 0.000 2.330 318 E HA 0.162 4.512 4.350 0.001 0.000 0.200 318 E C 0.043 176.677 176.600 0.056 0.000 0.922 318 E CA -0.107 56.367 56.400 0.122 0.000 0.935 318 E CB 0.438 30.187 29.700 0.081 0.000 0.917 318 E HN 0.229 nan 8.360 nan 0.000 0.491 319 L N 1.160 122.422 121.223 0.065 0.000 2.342 319 L HA 0.510 4.851 4.340 0.001 0.000 0.276 319 L C -0.107 176.847 176.870 0.140 0.000 0.997 319 L CA -0.458 54.427 54.840 0.074 0.000 0.838 319 L CB 1.282 43.391 42.059 0.083 0.000 1.224 319 L HN -0.025 nan 8.230 nan 0.000 0.416 320 G N 4.618 113.450 108.800 0.054 0.000 2.557 320 G HA2 0.629 4.589 3.960 0.001 0.000 0.302 320 G HA3 0.629 4.589 3.960 0.001 0.000 0.302 320 G C -2.768 172.001 174.900 -0.218 0.000 1.311 320 G CA -1.151 43.953 45.100 0.007 0.000 1.030 320 G HN 0.512 nan 8.290 nan 0.000 0.509 321 P HA 0.225 nan 4.420 nan 0.000 0.275 321 P C -0.131 177.034 177.300 -0.226 0.000 1.266 321 P CA -0.395 62.240 63.100 -0.775 0.000 0.793 321 P CB 1.099 32.225 31.700 -0.958 0.000 1.074 322 L N 0.328 121.507 121.223 -0.075 0.000 2.456 322 L HA 0.093 4.433 4.340 0.001 0.000 0.257 322 L C 2.224 179.112 176.870 0.030 0.000 1.162 322 L CA -0.114 54.752 54.840 0.044 0.000 0.808 322 L CB 0.451 42.571 42.059 0.101 0.000 1.136 322 L HN 0.460 nan 8.230 nan 0.000 0.466 323 S N -0.734 114.912 115.700 -0.090 0.000 2.423 323 S HA -0.047 4.423 4.470 0.001 0.000 0.231 323 S C 0.573 175.028 174.600 -0.242 0.000 1.014 323 S CA 0.525 58.576 58.200 -0.248 0.000 0.965 323 S CB -0.228 62.524 63.200 -0.747 0.000 0.785 323 S HN 0.739 nan 8.310 nan 0.000 0.495 324 S N -0.702 114.759 115.700 -0.398 0.000 2.588 324 S HA 0.575 5.045 4.470 0.001 0.000 0.269 324 S C 0.101 174.018 174.600 -1.139 0.000 1.157 324 S CA -0.641 57.126 58.200 -0.722 0.000 0.824 324 S CB 1.065 63.947 63.200 -0.530 0.000 1.126 324 S HN 0.090 nan 8.310 nan 0.000 0.464 325 L N 2.051 122.312 121.223 -1.603 0.000 1.978 325 L HA -0.012 4.328 4.340 0.001 0.000 0.218 325 L C 2.791 179.379 176.870 -0.470 0.000 1.075 325 L CA 3.065 57.321 54.840 -0.973 0.000 0.767 325 L CB -1.590 40.077 42.059 -0.654 0.000 0.890 325 L HN 1.049 nan 8.230 nan 0.000 0.434 326 A N -1.613 120.988 122.820 -0.364 0.000 1.903 326 A HA -0.362 3.958 4.320 0.001 0.000 0.219 326 A C 2.324 179.810 177.584 -0.163 0.000 1.191 326 A CA 2.195 54.104 52.037 -0.213 0.000 0.638 326 A CB -1.168 17.734 19.000 -0.163 0.000 0.823 326 A HN 0.750 nan 8.150 nan 0.000 0.451 327 H N -0.734 118.155 119.070 -0.302 0.000 2.387 327 H HA -0.070 4.487 4.556 0.001 0.000 0.299 327 H C 1.795 177.021 175.328 -0.170 0.000 1.090 327 H CA 1.667 57.581 56.048 -0.224 0.000 1.332 327 H CB -0.266 29.299 29.762 -0.328 0.000 1.386 327 H HN 0.370 nan 8.280 nan 0.000 0.516 328 L N 0.794 121.882 121.223 -0.226 0.000 2.012 328 L HA -0.136 4.204 4.340 0.001 0.000 0.210 328 L C 1.967 178.733 176.870 -0.175 0.000 1.073 328 L CA 1.944 56.680 54.840 -0.173 0.000 0.748 328 L CB -0.599 41.426 42.059 -0.056 0.000 0.891 328 L HN 0.325 nan 8.230 nan 0.000 0.431 329 E N -0.450 119.660 120.200 -0.150 0.000 2.118 329 E HA -0.278 4.072 4.350 0.001 0.000 0.195 329 E C 2.326 178.842 176.600 -0.141 0.000 0.992 329 E CA 1.238 57.571 56.400 -0.111 0.000 0.804 329 E CB -0.215 29.430 29.700 -0.091 0.000 0.741 329 E HN 0.509 nan 8.360 nan 0.000 0.458 330 R N 0.662 121.054 120.500 -0.181 0.000 2.080 330 R HA -0.144 4.196 4.340 0.001 0.000 0.236 330 R C 2.403 178.563 176.300 -0.233 0.000 1.137 330 R CA 1.343 57.338 56.100 -0.174 0.000 0.943 330 R CB -0.151 30.054 30.300 -0.159 0.000 0.846 330 R HN 0.015 nan 8.270 nan 0.000 0.431 331 V N -0.172 119.514 119.914 -0.381 0.000 2.358 331 V HA -0.135 3.985 4.120 0.001 0.000 0.246 331 V C 2.359 178.175 176.094 -0.463 0.000 1.047 331 V CA 2.000 64.037 62.300 -0.437 0.000 1.035 331 V CB -0.860 30.618 31.823 -0.574 0.000 0.658 331 V HN 0.651 nan 8.190 nan 0.000 0.452 332 G N -0.275 108.267 108.800 -0.430 0.000 2.476 332 G HA2 -0.379 3.582 3.960 0.001 0.000 0.218 332 G HA3 -0.379 3.582 3.960 0.001 0.000 0.218 332 G C 1.633 176.487 174.900 -0.077 0.000 1.164 332 G CA 1.378 46.366 45.100 -0.186 0.000 0.768 332 G HN 0.488 nan 8.290 nan 0.000 0.560 333 K N 0.474 120.823 120.400 -0.085 0.000 2.063 333 K HA 0.008 4.329 4.320 0.001 0.000 0.208 333 K C 2.819 179.388 176.600 -0.052 0.000 1.048 333 K CA 1.388 57.643 56.287 -0.053 0.000 0.928 333 K CB -0.342 32.126 32.500 -0.054 0.000 0.713 333 K HN 0.233 nan 8.250 nan 0.000 0.442 334 A N 0.157 122.930 122.820 -0.079 0.000 1.933 334 A HA -0.105 4.215 4.320 0.001 0.000 0.218 334 A C 2.201 179.756 177.584 -0.048 0.000 1.175 334 A CA 1.607 53.608 52.037 -0.059 0.000 0.628 334 A CB -0.457 18.500 19.000 -0.071 0.000 0.814 334 A HN 0.178 nan 8.150 nan 0.000 0.444 335 V N 0.039 119.919 119.914 -0.057 0.000 2.346 335 V HA -0.139 3.981 4.120 0.001 0.000 0.244 335 V C 2.463 178.563 176.094 0.010 0.000 1.037 335 V CA 1.789 64.083 62.300 -0.009 0.000 1.029 335 V CB -0.639 31.212 31.823 0.045 0.000 0.663 335 V HN 0.494 nan 8.190 nan 0.000 0.454 336 E N 0.312 120.521 120.200 0.015 0.000 2.130 336 E HA -0.271 4.080 4.350 0.001 0.000 0.196 336 E C 2.107 178.699 176.600 -0.012 0.000 0.998 336 E CA 1.445 57.850 56.400 0.008 0.000 0.806 336 E CB -0.198 29.509 29.700 0.011 0.000 0.738 336 E HN 0.697 nan 8.360 nan 0.000 0.459 337 E N 0.389 120.578 120.200 -0.019 0.000 2.152 337 E HA -0.044 4.307 4.350 0.001 0.000 0.192 337 E C 2.000 178.576 176.600 -0.040 0.000 0.983 337 E CA 0.710 57.094 56.400 -0.026 0.000 0.818 337 E CB -0.023 29.665 29.700 -0.021 0.000 0.758 337 E HN 0.218 nan 8.360 nan 0.000 0.467 338 A N 1.861 124.657 122.820 -0.039 0.000 1.858 338 A HA -0.243 4.077 4.320 0.001 0.000 0.216 338 A C 1.954 179.485 177.584 -0.088 0.000 1.190 338 A CA 1.454 53.455 52.037 -0.060 0.000 0.617 338 A CB -0.314 18.665 19.000 -0.035 0.000 0.827 338 A HN 0.027 nan 8.150 nan 0.000 0.443 339 K N -0.479 119.889 120.400 -0.052 0.000 2.044 339 K HA -0.182 4.139 4.320 0.001 0.000 0.210 339 K C 2.218 178.775 176.600 -0.071 0.000 1.049 339 K CA 1.319 57.575 56.287 -0.051 0.000 0.927 339 K CB -0.397 32.092 32.500 -0.018 0.000 0.713 339 K HN 0.465 nan 8.250 nan 0.000 0.443 340 A N 1.295 124.079 122.820 -0.060 0.000 2.070 340 A HA -0.156 4.165 4.320 0.001 0.000 0.220 340 A C 2.162 179.700 177.584 -0.077 0.000 1.159 340 A CA 2.115 54.120 52.037 -0.054 0.000 0.656 340 A CB -0.960 18.019 19.000 -0.035 0.000 0.800 340 A HN 0.554 nan 8.150 nan 0.000 0.453 341 T N -3.936 110.534 114.554 -0.140 0.000 2.929 341 T HA 0.227 4.578 4.350 0.001 0.000 0.271 341 T C 1.757 176.341 174.700 -0.192 0.000 1.085 341 T CA 1.421 63.398 62.100 -0.204 0.000 1.125 341 T CB -0.507 68.097 68.868 -0.440 0.000 0.874 341 T HN 1.703 nan 8.240 nan 0.000 0.494 342 G N 1.938 110.638 108.800 -0.168 0.000 2.267 342 G HA2 -0.353 3.607 3.960 0.001 0.000 0.257 342 G HA3 -0.353 3.607 3.960 0.001 0.000 0.257 342 G C 0.859 175.727 174.900 -0.054 0.000 0.998 342 G CA 0.695 45.748 45.100 -0.079 0.000 0.620 342 G HN 0.890 nan 8.290 nan 0.000 0.529 343 H N -0.608 118.467 119.070 0.008 0.000 2.827 343 H HA 0.471 5.028 4.556 0.001 0.000 0.269 343 H C 1.019 176.357 175.328 0.017 0.000 1.031 343 H CA -0.214 55.841 56.048 0.011 0.000 1.202 343 H CB 0.464 30.230 29.762 0.006 0.000 1.511 343 H HN 0.379 nan 8.280 nan 0.000 0.517 344 I N 2.803 123.272 120.570 -0.168 0.000 2.371 344 I HA 0.130 4.301 4.170 0.001 0.000 0.290 344 I C -0.019 176.092 176.117 -0.009 0.000 1.028 344 I CA -0.163 61.114 61.300 -0.038 0.000 1.345 344 I CB 1.223 39.169 38.000 -0.089 0.000 1.407 344 I HN -0.034 nan 8.210 nan 0.000 0.501 345 K N 5.242 125.660 120.400 0.029 0.000 2.182 345 K HA 0.468 4.788 4.320 0.001 0.000 0.262 345 K C -0.972 175.638 176.600 0.016 0.000 0.957 345 K CA -0.785 55.516 56.287 0.023 0.000 0.842 345 K CB 2.286 34.808 32.500 0.037 0.000 1.099 345 K HN 0.286 nan 8.250 nan 0.000 0.438 346 V N 5.812 125.732 119.914 0.009 0.000 2.405 346 V HA -0.004 4.117 4.120 0.001 0.000 0.264 346 V C 1.424 177.519 176.094 0.001 0.000 1.048 346 V CA 0.031 62.337 62.300 0.010 0.000 0.966 346 V CB 0.384 32.213 31.823 0.010 0.000 1.015 346 V HN 0.743 nan 8.190 nan 0.000 0.477 347 I N 3.060 123.629 120.570 -0.002 0.000 2.585 347 I HA 0.075 4.246 4.170 0.001 0.000 0.254 347 I C 1.067 177.168 176.117 -0.026 0.000 1.129 347 I CA 1.225 62.514 61.300 -0.019 0.000 1.455 347 I CB -0.017 37.964 38.000 -0.032 0.000 1.111 347 I HN 0.677 nan 8.210 nan 0.000 0.433 348 T N -0.889 113.654 114.554 -0.019 0.000 2.885 348 T HA 0.529 4.879 4.350 0.001 0.000 0.322 348 T C -0.150 174.539 174.700 -0.019 0.000 1.387 348 T CA 0.372 62.452 62.100 -0.033 0.000 1.041 348 T CB 1.520 70.354 68.868 -0.057 0.000 1.287 348 T HN 0.617 nan 8.240 nan 0.000 0.491 349 G N 2.030 110.804 108.800 -0.043 0.000 2.496 349 G HA2 0.315 4.275 3.960 0.001 0.000 0.243 349 G HA3 0.315 4.275 3.960 0.001 0.000 0.243 349 G C 0.927 175.794 174.900 -0.055 0.000 1.176 349 G CA 0.952 46.020 45.100 -0.054 0.000 0.940 349 G HN 2.436 nan 8.290 nan 0.000 0.573 350 G N -0.585 108.209 108.800 -0.010 0.000 2.160 350 G HA2 0.123 4.083 3.960 0.001 0.000 0.244 350 G HA3 0.123 4.083 3.960 0.001 0.000 0.244 350 G C -0.048 174.796 174.900 -0.094 0.000 1.022 350 G CA 1.809 46.949 45.100 0.067 0.000 0.741 350 G HN 1.358 nan 8.290 nan 0.000 0.508 351 E N -0.807 119.083 120.200 -0.518 0.000 2.366 351 E HA 0.434 4.784 4.350 0.001 0.000 0.278 351 E C -0.143 175.915 176.600 -0.903 0.000 0.923 351 E CA -1.050 55.063 56.400 -0.479 0.000 0.761 351 E CB 1.555 31.102 29.700 -0.255 0.000 1.231 351 E HN 0.277 nan 8.360 nan 0.000 0.443 352 K N 1.591 121.747 120.400 -0.406 0.000 2.355 352 K HA 0.187 4.508 4.320 0.001 0.000 0.270 352 K C 0.176 176.691 176.600 -0.141 0.000 1.003 352 K CA -0.194 55.993 56.287 -0.167 0.000 0.957 352 K CB 0.784 33.325 32.500 0.070 0.000 0.939 352 K HN 0.269 nan 8.250 nan 0.000 0.482 353 R N 1.748 122.212 120.500 -0.060 0.000 2.560 353 R HA 0.101 4.441 4.340 0.001 0.000 0.270 353 R C -0.414 175.875 176.300 -0.018 0.000 1.074 353 R CA -0.403 55.667 56.100 -0.049 0.000 1.140 353 R CB 0.681 30.968 30.300 -0.020 0.000 1.073 353 R HN 0.369 nan 8.270 nan 0.000 0.527 354 K N 0.400 120.772 120.400 -0.046 0.000 2.154 354 K HA 0.458 4.778 4.320 0.001 0.000 0.264 354 K C -0.366 176.214 176.600 -0.035 0.000 1.008 354 K CA 0.900 57.168 56.287 -0.032 0.000 0.937 354 K CB 1.557 34.032 32.500 -0.042 0.000 1.002 354 K HN 0.853 nan 8.250 nan 0.000 0.469 355 G N 1.169 109.961 108.800 -0.013 0.000 2.381 355 G HA2 -0.146 3.815 3.960 0.001 0.000 0.672 355 G HA3 -0.146 3.815 3.960 0.001 0.000 0.672 355 G C -1.213 173.699 174.900 0.020 0.000 1.324 355 G CA -1.056 44.035 45.100 -0.016 0.000 0.975 355 G HN 0.640 nan 8.290 nan 0.000 0.593 356 N N -0.284 118.420 118.700 0.007 0.000 2.447 356 N HA 0.664 5.405 4.740 0.001 0.000 0.271 356 N C 0.529 176.025 175.510 -0.023 0.000 1.226 356 N CA 0.562 53.607 53.050 -0.008 0.000 0.980 356 N CB 1.176 39.647 38.487 -0.027 0.000 1.206 356 N HN 2.141 nan 8.380 nan 0.000 0.558 357 G N -0.758 107.903 108.800 -0.231 0.000 2.733 357 G HA2 -0.226 3.734 3.960 0.001 0.000 0.686 357 G HA3 -0.226 3.734 3.960 0.001 0.000 0.686 357 G C -1.369 173.412 174.900 -0.198 0.000 1.373 357 G CA -0.691 44.171 45.100 -0.398 0.000 0.838 357 G HN 0.498 nan 8.290 nan 0.000 0.588 358 Y N 0.272 120.523 120.300 -0.081 0.000 2.783 358 Y HA 0.489 5.040 4.550 0.001 0.000 0.382 358 Y C 0.508 176.356 175.900 -0.087 0.000 1.076 358 Y CA -1.407 56.650 58.100 -0.070 0.000 1.530 358 Y CB -0.240 38.152 38.460 -0.113 0.000 1.546 358 Y HN 0.468 nan 8.280 nan 0.000 0.537 359 Y N 0.064 120.438 120.300 0.124 0.000 2.316 359 Y HA 0.304 4.854 4.550 0.001 0.000 0.331 359 Y C -0.190 175.792 175.900 0.136 0.000 1.083 359 Y CA -0.930 57.230 58.100 0.101 0.000 1.206 359 Y CB 0.579 39.056 38.460 0.028 0.000 1.195 359 Y HN 0.335 nan 8.280 nan 0.000 0.497 360 Y N 1.900 122.297 120.300 0.162 0.000 2.468 360 Y HA 0.709 5.259 4.550 0.001 0.000 0.342 360 Y C -0.131 175.832 175.900 0.104 0.000 1.021 360 Y CA -1.476 56.686 58.100 0.104 0.000 1.079 360 Y CB 1.158 39.652 38.460 0.058 0.000 1.226 360 Y HN 0.725 nan 8.280 nan 0.000 0.460 361 A N 6.869 129.454 122.820 -0.392 0.000 2.445 361 A HA 0.382 4.703 4.320 0.001 0.000 0.242 361 A C -2.566 175.049 177.584 0.052 0.000 1.075 361 A CA -1.388 50.543 52.037 -0.177 0.000 0.777 361 A CB -0.602 18.224 19.000 -0.289 0.000 1.013 361 A HN 0.508 nan 8.150 nan 0.000 0.493 362 P HA 0.229 nan 4.420 nan 0.000 0.271 362 P C -0.508 176.835 177.300 0.072 0.000 1.220 362 P CA 0.334 63.466 63.100 0.054 0.000 0.768 362 P CB 0.797 32.351 31.700 -0.243 0.000 0.848 363 T N 3.796 118.525 114.554 0.291 0.000 2.886 363 T HA 0.542 4.892 4.350 0.001 0.000 0.292 363 T C -0.795 174.054 174.700 0.247 0.000 1.012 363 T CA -0.362 61.873 62.100 0.225 0.000 0.982 363 T CB 1.133 70.176 68.868 0.292 0.000 1.018 363 T HN 0.209 nan 8.240 nan 0.000 0.451 364 L N 3.650 124.949 121.223 0.127 0.000 2.410 364 L HA 0.718 5.058 4.340 0.001 0.000 0.270 364 L C -1.781 175.115 176.870 0.042 0.000 0.983 364 L CA -0.611 54.283 54.840 0.090 0.000 0.822 364 L CB 1.352 43.441 42.059 0.051 0.000 1.285 364 L HN 0.592 nan 8.230 nan 0.000 0.409 365 L N 4.779 126.018 121.223 0.028 0.000 2.385 365 L HA 0.912 5.252 4.340 0.001 0.000 0.273 365 L C -0.446 176.435 176.870 0.018 0.000 0.990 365 L CA -0.657 54.195 54.840 0.021 0.000 0.821 365 L CB 1.817 43.887 42.059 0.019 0.000 1.279 365 L HN 0.777 nan 8.230 nan 0.000 0.412 366 A N 1.258 124.099 122.820 0.036 0.000 2.384 366 A HA 0.813 5.133 4.320 0.001 0.000 0.312 366 A C 0.627 178.300 177.584 0.149 0.000 1.113 366 A CA 0.071 52.154 52.037 0.076 0.000 0.779 366 A CB 1.586 20.600 19.000 0.023 0.000 1.307 366 A HN 1.062 nan 8.150 nan 0.000 0.436 367 G N -0.988 107.962 108.800 0.250 0.000 2.137 367 G HA2 0.218 4.178 3.960 0.001 0.000 0.237 367 G HA3 0.218 4.178 3.960 0.001 0.000 0.237 367 G C 0.492 175.509 174.900 0.194 0.000 1.002 367 G CA 0.397 45.623 45.100 0.210 0.000 0.702 367 G HN 2.137 nan 8.290 nan 0.000 0.515 368 A N -0.012 122.888 122.820 0.134 0.000 2.409 368 A HA 0.734 5.054 4.320 0.001 0.000 0.262 368 A C 0.612 178.203 177.584 0.011 0.000 1.113 368 A CA -0.069 52.025 52.037 0.094 0.000 0.790 368 A CB 0.471 19.482 19.000 0.018 0.000 1.046 368 A HN 0.756 nan 8.150 nan 0.000 0.496 369 L N 1.659 122.881 121.223 -0.001 0.000 2.360 369 L HA 0.237 4.577 4.340 0.001 0.000 0.271 369 L C 1.700 178.450 176.870 -0.201 0.000 1.057 369 L CA -0.557 54.194 54.840 -0.149 0.000 0.803 369 L CB 1.386 43.328 42.059 -0.195 0.000 1.207 369 L HN 1.029 nan 8.230 nan 0.000 0.445 370 Q N 0.953 120.507 119.800 -0.409 0.000 2.133 370 Q HA -0.239 4.102 4.340 0.001 0.000 0.208 370 Q C 0.893 176.766 176.000 -0.211 0.000 0.991 370 Q CA 2.130 57.656 55.803 -0.461 0.000 0.867 370 Q CB 0.038 28.144 28.738 -1.053 0.000 0.911 370 Q HN 0.600 nan 8.270 nan 0.000 0.417 371 D N 0.410 120.718 120.400 -0.153 0.000 2.328 371 D HA 0.023 4.663 4.640 0.001 0.000 0.226 371 D C -0.557 175.734 176.300 -0.014 0.000 1.066 371 D CA 0.113 54.077 54.000 -0.061 0.000 0.861 371 D CB -0.053 40.722 40.800 -0.041 0.000 0.912 371 D HN 0.309 nan 8.370 nan 0.000 0.521 372 D N 0.383 120.779 120.400 -0.006 0.000 2.382 372 D HA 0.158 4.799 4.640 0.001 0.000 0.245 372 D C 1.280 177.593 176.300 0.022 0.000 1.120 372 D CA -0.116 53.904 54.000 0.033 0.000 0.890 372 D CB 1.497 42.336 40.800 0.065 0.000 1.201 372 D HN -0.056 nan 8.370 nan 0.000 0.433 373 A N 2.638 125.472 122.820 0.023 0.000 1.972 373 A HA -0.191 4.129 4.320 0.001 0.000 0.219 373 A C 2.070 179.671 177.584 0.030 0.000 1.169 373 A CA 0.843 52.897 52.037 0.028 0.000 0.635 373 A CB -0.426 18.587 19.000 0.021 0.000 0.810 373 A HN 0.572 nan 8.150 nan 0.000 0.446 374 I N -0.421 120.156 120.570 0.012 0.000 2.335 374 I HA -0.177 3.993 4.170 0.001 0.000 0.251 374 I C 2.144 178.260 176.117 -0.002 0.000 1.129 374 I CA 1.264 62.565 61.300 0.002 0.000 1.402 374 I CB 0.058 38.052 38.000 -0.011 0.000 1.069 374 I HN 0.135 nan 8.210 nan 0.000 0.424 375 V N -0.404 119.507 119.914 -0.005 0.000 2.535 375 V HA -0.108 4.013 4.120 0.001 0.000 0.246 375 V C 2.166 178.296 176.094 0.061 0.000 1.045 375 V CA 1.142 63.432 62.300 -0.017 0.000 1.058 375 V CB -0.508 31.276 31.823 -0.066 0.000 0.689 375 V HN 0.389 nan 8.190 nan 0.000 0.461 376 Q N 0.345 120.196 119.800 0.085 0.000 2.376 376 Q HA 0.158 4.498 4.340 0.001 0.000 0.206 376 Q C 0.416 176.568 176.000 0.254 0.000 0.921 376 Q CA 0.552 56.446 55.803 0.152 0.000 0.911 376 Q CB 0.397 29.192 28.738 0.095 0.000 1.032 376 Q HN 0.597 nan 8.270 nan 0.000 0.510 377 K N 0.998 121.517 120.400 0.198 0.000 2.316 377 K HA 0.341 4.661 4.320 0.001 0.000 0.251 377 K C -0.514 176.187 176.600 0.168 0.000 0.934 377 K CA -0.530 55.913 56.287 0.260 0.000 0.802 377 K CB 2.162 34.755 32.500 0.156 0.000 1.171 377 K HN -0.097 nan 8.250 nan 0.000 0.426 378 E N 1.919 122.218 120.200 0.165 0.000 2.344 378 E HA 0.020 4.370 4.350 0.001 0.000 0.270 378 E C -0.005 176.659 176.600 0.106 0.000 1.021 378 E CA -0.211 56.202 56.400 0.021 0.000 0.887 378 E CB 0.834 30.482 29.700 -0.087 0.000 0.997 378 E HN 0.394 nan 8.360 nan 0.000 0.429 379 V N 5.026 125.008 119.914 0.113 0.000 2.922 379 V HA -0.018 4.102 4.120 0.001 0.000 0.242 379 V C 0.703 176.960 176.094 0.271 0.000 1.094 379 V CA 0.220 62.590 62.300 0.116 0.000 1.106 379 V CB -0.557 31.276 31.823 0.017 0.000 0.799 379 V HN 0.965 nan 8.190 nan 0.000 0.474 380 F N 0.889 120.881 119.950 0.069 0.000 3.074 380 F HA -0.141 4.386 4.527 0.001 0.000 0.289 380 F C 0.649 176.586 175.800 0.228 0.000 0.863 380 F CA 0.746 58.851 58.000 0.175 0.000 1.121 380 F CB -1.138 38.043 39.000 0.300 0.000 1.169 380 F HN 0.273 nan 8.300 nan 0.000 0.570 381 G N -0.844 108.020 108.800 0.106 0.000 3.022 381 G HA2 0.686 4.646 3.960 0.001 0.000 0.284 381 G HA3 0.686 4.646 3.960 0.001 0.000 0.284 381 G C -2.966 171.930 174.900 -0.008 0.000 1.375 381 G CA -0.813 44.306 45.100 0.032 0.000 0.902 381 G HN -0.160 nan 8.290 nan 0.000 0.538 382 P HA 0.373 nan 4.420 nan 0.000 0.220 382 P C -0.831 176.599 177.300 0.216 0.000 1.806 382 P CA -0.205 63.008 63.100 0.188 0.000 0.976 382 P CB 0.376 32.290 31.700 0.356 0.000 1.952 383 V N 1.662 121.549 119.914 -0.045 0.000 2.668 383 V HA 0.348 4.469 4.120 0.001 0.000 0.304 383 V C -0.258 175.751 176.094 -0.140 0.000 1.071 383 V CA -0.751 61.556 62.300 0.012 0.000 0.894 383 V CB 2.869 34.692 31.823 0.000 0.000 1.008 383 V HN -0.085 nan 8.190 nan 0.000 0.425 384 V N 3.537 123.404 119.914 -0.079 0.000 2.588 384 V HA 0.683 4.803 4.120 0.001 0.000 0.304 384 V C 0.073 176.140 176.094 -0.044 0.000 1.042 384 V CA -0.460 61.770 62.300 -0.118 0.000 0.877 384 V CB 2.388 34.117 31.823 -0.156 0.000 0.996 384 V HN 0.997 nan 8.190 nan 0.000 0.425 385 S N 3.989 119.648 115.700 -0.069 0.000 2.549 385 S HA 0.866 5.336 4.470 0.001 0.000 0.297 385 S C -0.811 173.746 174.600 -0.072 0.000 1.115 385 S CA -0.661 57.506 58.200 -0.055 0.000 1.059 385 S CB 1.899 65.064 63.200 -0.059 0.000 1.046 385 S HN 0.535 nan 8.310 nan 0.000 0.506 386 V N 1.948 121.846 119.914 -0.026 0.000 2.531 386 V HA 0.593 4.713 4.120 0.001 0.000 0.301 386 V C -0.289 175.891 176.094 0.144 0.000 1.034 386 V CA -0.582 61.730 62.300 0.018 0.000 0.865 386 V CB 1.600 33.400 31.823 -0.039 0.000 0.995 386 V HN 1.025 nan 8.190 nan 0.000 0.424 387 T N 6.749 121.379 114.554 0.128 0.000 2.809 387 T HA 0.503 4.853 4.350 0.001 0.000 0.284 387 T C -2.788 172.090 174.700 0.297 0.000 0.992 387 T CA -1.258 60.922 62.100 0.134 0.000 0.957 387 T CB 2.084 70.891 68.868 -0.102 0.000 0.942 387 T HN 0.469 nan 8.240 nan 0.000 0.439 388 P HA 0.409 nan 4.420 nan 0.000 0.275 388 P C -0.944 176.564 177.300 0.348 0.000 1.227 388 P CA -0.475 62.591 63.100 -0.057 0.000 0.781 388 P CB 0.303 31.630 31.700 -0.622 0.000 0.906 389 F N -0.057 120.007 119.950 0.191 0.000 2.620 389 F HA 0.583 5.110 4.527 0.001 0.000 0.320 389 F C 0.378 176.196 175.800 0.030 0.000 1.069 389 F CA -0.850 57.258 58.000 0.180 0.000 0.953 389 F CB 1.076 40.169 39.000 0.154 0.000 1.322 389 F HN 0.094 nan 8.300 nan 0.000 0.479 390 D N 0.028 120.490 120.400 0.104 0.000 2.369 390 D HA 0.024 4.664 4.640 0.001 0.000 0.231 390 D C -0.302 176.044 176.300 0.078 0.000 0.967 390 D CA 0.790 54.786 54.000 -0.007 0.000 0.905 390 D CB 0.194 40.998 40.800 0.008 0.000 1.044 390 D HN 0.677 nan 8.370 nan 0.000 0.487 391 N N 0.096 118.952 118.700 0.260 0.000 2.494 391 N HA 0.026 4.766 4.740 0.001 0.000 0.270 391 N C 0.514 176.226 175.510 0.336 0.000 1.285 391 N CA -0.436 52.780 53.050 0.277 0.000 0.812 391 N CB 2.945 41.497 38.487 0.108 0.000 1.557 391 N HN -0.191 nan 8.380 nan 0.000 0.487 392 E N 0.898 121.344 120.200 0.411 0.000 2.065 392 E HA -0.351 3.999 4.350 0.001 0.000 0.201 392 E C 1.394 178.039 176.600 0.075 0.000 1.016 392 E CA 2.275 58.903 56.400 0.379 0.000 0.818 392 E CB -0.052 29.803 29.700 0.259 0.000 0.749 392 E HN 0.745 nan 8.360 nan 0.000 0.453 393 E N 0.506 120.716 120.200 0.017 0.000 2.038 393 E HA -0.308 4.042 4.350 0.001 0.000 0.195 393 E C 2.281 178.778 176.600 -0.171 0.000 1.000 393 E CA 1.921 58.285 56.400 -0.060 0.000 0.803 393 E CB -0.292 29.378 29.700 -0.050 0.000 0.750 393 E HN 0.442 nan 8.360 nan 0.000 0.448 394 Q N 0.116 119.768 119.800 -0.246 0.000 2.096 394 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 394 Q C 2.233 177.778 176.000 -0.758 0.000 0.982 394 Q CA 1.815 57.306 55.803 -0.519 0.000 0.850 394 Q CB -0.159 28.237 28.738 -0.570 0.000 0.901 394 Q HN 0.361 nan 8.270 nan 0.000 0.422 395 V N -0.004 119.536 119.914 -0.622 0.000 2.719 395 V HA -0.115 4.006 4.120 0.001 0.000 0.252 395 V C 2.100 177.890 176.094 -0.506 0.000 1.065 395 V CA 0.905 62.738 62.300 -0.779 0.000 1.086 395 V CB 0.273 31.211 31.823 -1.475 0.000 0.700 395 V HN 0.321 nan 8.190 nan 0.000 0.467 396 V N 0.847 120.581 119.914 -0.300 0.000 2.379 396 V HA -0.170 3.950 4.120 0.001 0.000 0.245 396 V C 2.353 178.391 176.094 -0.094 0.000 1.044 396 V CA 2.171 64.385 62.300 -0.143 0.000 1.036 396 V CB -0.862 30.927 31.823 -0.055 0.000 0.664 396 V HN 0.570 nan 8.190 nan 0.000 0.453 397 N N -0.679 117.948 118.700 -0.121 0.000 2.166 397 N HA -0.180 4.560 4.740 0.001 0.000 0.186 397 N C 1.526 177.075 175.510 0.065 0.000 1.019 397 N CA 1.428 54.451 53.050 -0.046 0.000 0.856 397 N CB -0.354 38.085 38.487 -0.080 0.000 0.993 397 N HN 0.506 nan 8.380 nan 0.000 0.426 398 W N 1.593 122.797 121.300 -0.159 0.000 2.353 398 W HA 0.074 4.734 4.660 0.001 0.000 0.319 398 W C 2.587 179.025 176.519 -0.135 0.000 1.207 398 W CA 0.798 58.043 57.345 -0.167 0.000 1.291 398 W CB -1.388 27.891 29.460 -0.301 0.000 1.159 398 W HN 0.058 nan 8.180 nan 0.000 0.478 399 A N 0.699 123.487 122.820 -0.055 0.000 1.927 399 A HA -0.270 4.050 4.320 0.001 0.000 0.220 399 A C 1.850 179.612 177.584 0.298 0.000 1.185 399 A CA 2.334 54.423 52.037 0.086 0.000 0.639 399 A CB -0.952 18.038 19.000 -0.018 0.000 0.820 399 A HN 0.308 nan 8.150 nan 0.000 0.451 400 N N -0.171 118.647 118.700 0.197 0.000 2.446 400 N HA -0.021 4.719 4.740 0.001 0.000 0.179 400 N C -0.046 175.521 175.510 0.095 0.000 1.054 400 N CA 0.664 53.802 53.050 0.147 0.000 0.905 400 N CB -0.191 38.341 38.487 0.074 0.000 0.973 400 N HN 0.439 nan 8.380 nan 0.000 0.448 401 D N 0.470 120.949 120.400 0.130 0.000 2.608 401 D HA 0.136 4.776 4.640 0.001 0.000 0.224 401 D C -0.874 175.502 176.300 0.127 0.000 1.123 401 D CA 0.067 54.135 54.000 0.112 0.000 1.030 401 D CB -0.225 40.661 40.800 0.143 0.000 1.093 401 D HN -0.118 nan 8.370 nan 0.000 0.497 402 S N 1.130 116.891 115.700 0.101 0.000 2.556 402 S HA 0.197 4.667 4.470 0.001 0.000 0.271 402 S C 0.510 175.122 174.600 0.019 0.000 1.135 402 S CA -0.683 57.597 58.200 0.134 0.000 0.858 402 S CB 1.441 64.818 63.200 0.294 0.000 1.114 402 S HN 0.372 nan 8.310 nan 0.000 0.468 403 Q N 1.334 121.098 119.800 -0.060 0.000 2.424 403 Q HA 0.137 4.477 4.340 0.001 0.000 0.204 403 Q C -0.593 175.260 176.000 -0.245 0.000 0.933 403 Q CA 0.365 56.046 55.803 -0.203 0.000 0.929 403 Q CB -0.129 28.426 28.738 -0.305 0.000 1.037 403 Q HN 0.644 nan 8.270 nan 0.000 0.511 404 Y N 0.118 120.429 120.300 0.018 0.000 2.354 404 Y HA 0.527 5.077 4.550 0.001 0.000 0.322 404 Y C 1.191 177.026 175.900 -0.107 0.000 1.253 404 Y CA 0.129 58.248 58.100 0.031 0.000 1.272 404 Y CB 1.724 40.280 38.460 0.160 0.000 1.255 404 Y HN 0.083 nan 8.280 nan 0.000 0.500 405 G N 0.607 109.456 108.800 0.082 0.000 5.284 405 G HA2 0.090 4.050 3.960 0.001 0.000 0.236 405 G HA3 0.090 4.050 3.960 0.001 0.000 0.236 405 G C 0.161 175.062 174.900 0.002 0.000 0.870 405 G CA -0.121 44.822 45.100 -0.261 0.000 0.724 405 G HN 0.553 nan 8.290 nan 0.000 0.336 406 L N 0.575 121.931 121.223 0.222 0.000 2.200 406 L HA 0.824 5.164 4.340 0.001 0.000 0.200 406 L C 0.927 177.848 176.870 0.085 0.000 1.072 406 L CA 1.719 56.612 54.840 0.088 0.000 0.787 406 L CB 0.159 42.256 42.059 0.064 0.000 0.957 406 L HN 0.292 nan 8.230 nan 0.000 0.459 407 A N -1.819 121.126 122.820 0.209 0.000 2.602 407 A HA 0.806 5.127 4.320 0.001 0.000 0.290 407 A C -0.991 176.571 177.584 -0.037 0.000 1.114 407 A CA 0.150 52.200 52.037 0.021 0.000 0.683 407 A CB 1.072 20.140 19.000 0.112 0.000 1.281 407 A HN 0.381 nan 8.150 nan 0.000 0.416 408 S N -0.781 114.883 115.700 -0.059 0.000 2.633 408 S HA 0.797 5.267 4.470 0.001 0.000 0.271 408 S C -0.760 173.963 174.600 0.204 0.000 1.112 408 S CA 0.083 58.275 58.200 -0.014 0.000 0.828 408 S CB 0.751 63.746 63.200 -0.342 0.000 1.086 408 S HN 2.417 nan 8.310 nan 0.000 0.461 409 S N -0.224 115.703 115.700 0.379 0.000 2.579 409 S HA 0.858 5.328 4.470 0.001 0.000 0.272 409 S C -1.324 173.508 174.600 0.387 0.000 1.141 409 S CA -0.702 57.749 58.200 0.419 0.000 0.843 409 S CB 1.423 65.060 63.200 0.729 0.000 1.122 409 S HN 1.991 nan 8.310 nan 0.000 0.468 410 V N 1.616 121.678 119.914 0.247 0.000 2.656 410 V HA 0.766 4.887 4.120 0.001 0.000 0.307 410 V C -2.159 174.080 176.094 0.242 0.000 1.051 410 V CA -0.623 61.874 62.300 0.328 0.000 0.893 410 V CB 1.389 33.362 31.823 0.250 0.000 0.999 410 V HN 0.944 nan 8.190 nan 0.000 0.426 411 W N 4.375 125.844 121.300 0.283 0.000 2.362 411 W HA 0.760 5.420 4.660 0.000 0.000 0.316 411 W C 0.055 176.759 176.519 0.308 0.000 1.024 411 W CA -0.343 57.152 57.345 0.249 0.000 1.270 411 W CB 1.814 31.402 29.460 0.214 0.000 1.273 411 W HN 0.695 nan 8.180 nan 0.000 0.424 412 T N 1.764 116.528 114.554 0.349 0.000 2.957 412 T HA 0.233 4.583 4.350 0.001 0.000 0.336 412 T C 0.416 175.196 174.700 0.134 0.000 1.462 412 T CA -0.638 61.614 62.100 0.253 0.000 1.073 412 T CB 1.380 70.330 68.868 0.137 0.000 1.319 412 T HN 0.438 nan 8.240 nan 0.000 0.485 413 K N 1.157 121.623 120.400 0.111 0.000 2.361 413 K HA 0.091 4.411 4.320 0.001 0.000 0.196 413 K C 0.100 176.724 176.600 0.040 0.000 1.039 413 K CA 0.081 56.413 56.287 0.074 0.000 1.001 413 K CB 0.088 32.636 32.500 0.081 0.000 0.795 413 K HN 0.581 nan 8.250 nan 0.000 0.495 414 D N 0.442 120.852 120.400 0.018 0.000 2.417 414 D HA -0.028 4.613 4.640 0.001 0.000 0.250 414 D C 1.132 177.436 176.300 0.006 0.000 1.166 414 D CA -0.153 53.846 54.000 -0.003 0.000 0.881 414 D CB 1.228 42.002 40.800 -0.044 0.000 1.164 414 D HN -0.250 nan 8.370 nan 0.000 0.467 415 V N 3.976 123.910 119.914 0.034 0.000 2.343 415 V HA -0.094 4.026 4.120 0.001 0.000 0.247 415 V C 2.346 178.520 176.094 0.133 0.000 1.051 415 V CA 2.018 64.375 62.300 0.095 0.000 1.036 415 V CB -1.093 30.781 31.823 0.085 0.000 0.654 415 V HN 0.774 nan 8.190 nan 0.000 0.451 416 G N -0.254 108.580 108.800 0.056 0.000 2.453 416 G HA2 -0.276 3.684 3.960 0.001 0.000 0.215 416 G HA3 -0.276 3.684 3.960 0.001 0.000 0.215 416 G C 1.715 176.626 174.900 0.020 0.000 1.201 416 G CA 0.938 46.063 45.100 0.042 0.000 0.784 416 G HN 0.398 nan 8.290 nan 0.000 0.545 417 R N 0.612 121.081 120.500 -0.052 0.000 2.096 417 R HA -0.107 4.233 4.340 0.001 0.000 0.240 417 R C 2.871 179.109 176.300 -0.104 0.000 1.139 417 R CA 1.724 57.744 56.100 -0.133 0.000 0.952 417 R CB -0.519 29.608 30.300 -0.287 0.000 0.854 417 R HN 0.290 nan 8.270 nan 0.000 0.436 418 A N 0.623 123.393 122.820 -0.084 0.000 1.917 418 A HA -0.213 4.107 4.320 0.001 0.000 0.219 418 A C 1.964 179.417 177.584 -0.217 0.000 1.182 418 A CA 1.647 53.608 52.037 -0.127 0.000 0.633 418 A CB -0.830 18.077 19.000 -0.155 0.000 0.819 418 A HN 0.490 nan 8.150 nan 0.000 0.448 419 H N -0.839 118.214 119.070 -0.028 0.000 2.395 419 H HA 0.004 4.560 4.556 0.001 0.000 0.299 419 H C 2.391 177.706 175.328 -0.021 0.000 1.070 419 H CA 1.447 57.481 56.048 -0.024 0.000 1.356 419 H CB -0.102 29.645 29.762 -0.025 0.000 1.401 419 H HN 0.500 nan 8.280 nan 0.000 0.524 420 R N 0.173 120.710 120.500 0.061 0.000 2.083 420 R HA -0.095 4.245 4.340 0.001 0.000 0.237 420 R C 2.476 178.784 176.300 0.013 0.000 1.137 420 R CA 1.320 57.434 56.100 0.025 0.000 0.951 420 R CB -0.255 30.046 30.300 0.001 0.000 0.851 420 R HN 0.057 nan 8.270 nan 0.000 0.434 421 V N 0.288 120.205 119.914 0.006 0.000 2.323 421 V HA -0.212 3.909 4.120 0.001 0.000 0.244 421 V C 2.216 178.322 176.094 0.020 0.000 1.041 421 V CA 1.781 64.102 62.300 0.035 0.000 1.025 421 V CB -0.340 31.540 31.823 0.095 0.000 0.656 421 V HN 0.299 nan 8.190 nan 0.000 0.451 422 S N 0.424 116.112 115.700 -0.019 0.000 2.372 422 S HA -0.278 4.192 4.470 0.001 0.000 0.227 422 S C 2.190 176.780 174.600 -0.016 0.000 1.044 422 S CA 1.732 59.907 58.200 -0.042 0.000 1.050 422 S CB -0.561 62.568 63.200 -0.119 0.000 0.901 422 S HN 0.671 nan 8.310 nan 0.000 0.447 423 A N 1.139 123.960 122.820 0.003 0.000 1.972 423 A HA -0.056 4.264 4.320 0.001 0.000 0.219 423 A C 2.135 179.723 177.584 0.006 0.000 1.169 423 A CA 1.149 53.191 52.037 0.008 0.000 0.635 423 A CB -0.301 18.712 19.000 0.021 0.000 0.810 423 A HN 0.425 nan 8.150 nan 0.000 0.446 424 R N -1.192 119.317 120.500 0.014 0.000 2.223 424 R HA 0.266 4.606 4.340 0.001 0.000 0.198 424 R C -0.088 176.234 176.300 0.036 0.000 0.984 424 R CA -0.229 55.881 56.100 0.017 0.000 1.018 424 R CB -0.172 30.137 30.300 0.015 0.000 0.945 424 R HN 0.377 nan 8.270 nan 0.000 0.479 425 L N 2.337 123.597 121.223 0.063 0.000 2.499 425 L HA -0.029 4.311 4.340 0.001 0.000 0.273 425 L C 0.298 177.253 176.870 0.141 0.000 1.195 425 L CA 0.479 55.407 54.840 0.148 0.000 0.882 425 L CB 0.674 42.830 42.059 0.161 0.000 1.133 425 L HN 0.084 nan 8.230 nan 0.000 0.483 426 Q N 3.931 123.803 119.800 0.120 0.000 3.135 426 Q HA 0.261 4.602 4.340 0.001 0.000 0.344 426 Q C -1.571 174.203 176.000 -0.377 0.000 1.321 426 Q CA -0.030 55.707 55.803 -0.110 0.000 1.050 426 Q CB 0.119 28.761 28.738 -0.160 0.000 1.498 426 Q HN 0.383 nan 8.270 nan 0.000 0.503 427 Y N -2.129 118.144 120.300 -0.044 0.000 2.512 427 Y HA 0.375 4.926 4.550 0.001 0.000 0.348 427 Y C 1.329 177.152 175.900 -0.128 0.000 0.990 427 Y CA -1.108 56.953 58.100 -0.065 0.000 1.033 427 Y CB 1.466 39.901 38.460 -0.043 0.000 1.259 427 Y HN 0.260 nan 8.280 nan 0.000 0.461 428 G N 0.077 108.857 108.800 -0.033 0.000 2.450 428 G HA2 -0.160 3.801 3.960 0.001 0.000 0.220 428 G HA3 -0.160 3.801 3.960 0.001 0.000 0.220 428 G C 0.113 174.891 174.900 -0.203 0.000 1.130 428 G CA 1.193 46.208 45.100 -0.142 0.000 0.760 428 G HN 0.608 nan 8.290 nan 0.000 0.557 429 C N -0.273 118.880 119.300 -0.245 0.000 2.783 429 C HA 0.763 5.223 4.460 0.001 0.000 0.312 429 C C -0.729 173.969 174.990 -0.486 0.000 1.182 429 C CA -0.528 58.209 59.018 -0.469 0.000 1.432 429 C CB 1.331 28.663 27.740 -0.679 0.000 1.933 429 C HN 0.102 nan 8.230 nan 0.000 0.473 430 T N 5.783 120.030 114.554 -0.511 0.000 2.881 430 T HA 0.481 4.831 4.350 0.001 0.000 0.291 430 T C -0.827 173.622 174.700 -0.419 0.000 0.990 430 T CA -0.164 61.719 62.100 -0.361 0.000 0.976 430 T CB 0.539 69.312 68.868 -0.159 0.000 0.970 430 T HN 0.721 nan 8.240 nan 0.000 0.438 431 W N 2.226 123.432 121.300 -0.157 0.000 2.381 431 W HA 0.557 5.217 4.660 0.001 0.000 0.329 431 W C -0.435 175.952 176.519 -0.219 0.000 1.157 431 W CA -0.853 56.376 57.345 -0.194 0.000 1.240 431 W CB 1.048 30.366 29.460 -0.237 0.000 1.199 431 W HN 0.247 nan 8.180 nan 0.000 0.579 432 V N 4.197 124.085 119.914 -0.044 0.000 2.357 432 V HA 0.093 4.213 4.120 0.001 0.000 0.284 432 V C 0.308 176.191 176.094 -0.353 0.000 1.018 432 V CA -0.686 61.504 62.300 -0.184 0.000 0.841 432 V CB 0.801 32.529 31.823 -0.159 0.000 0.991 432 V HN 0.701 nan 8.190 nan 0.000 0.437 433 N N 1.955 120.208 118.700 -0.744 0.000 2.741 433 N HA -0.161 4.579 4.740 0.001 0.000 0.251 433 N C 0.103 174.869 175.510 -1.239 0.000 1.112 433 N CA 1.633 54.037 53.050 -1.077 0.000 0.750 433 N CB -0.717 37.549 38.487 -0.368 0.000 1.119 433 N HN 0.857 nan 8.380 nan 0.000 0.561 434 T N -2.167 111.736 114.554 -1.084 0.000 2.648 434 T HA 0.564 4.915 4.350 0.001 0.000 0.304 434 T C -1.965 172.664 174.700 -0.118 0.000 1.312 434 T CA -0.366 61.487 62.100 -0.411 0.000 1.023 434 T CB 1.675 70.439 68.868 -0.173 0.000 1.612 434 T HN 0.322 nan 8.240 nan 0.000 0.487 435 H N -1.333 117.447 119.070 -0.482 0.000 3.014 435 H HA 0.570 5.127 4.556 0.001 0.000 0.337 435 H C -0.178 173.954 175.328 -1.993 0.000 1.320 435 H CA 0.172 55.619 56.048 -1.002 0.000 1.128 435 H CB 1.196 30.841 29.762 -0.195 0.000 1.862 435 H HN 0.701 nan 8.280 nan 0.000 0.536 436 F N -0.287 117.882 119.950 -2.968 0.000 2.496 436 F HA -0.268 4.259 4.527 0.001 0.000 0.523 436 F C -0.582 174.604 175.800 -1.023 0.000 0.526 436 F CA 0.532 57.552 58.000 -1.633 0.000 1.272 436 F CB -0.463 37.675 39.000 -1.436 0.000 1.968 436 F HN 0.381 nan 8.300 nan 0.000 0.263 437 M N 3.102 122.156 119.600 -0.910 0.000 2.188 437 M HA 0.430 4.910 4.480 0.001 0.000 0.354 437 M C -0.209 176.175 176.300 0.140 0.000 1.342 437 M CA 0.561 55.733 55.300 -0.213 0.000 1.117 437 M CB 0.459 32.990 32.600 -0.115 0.000 1.670 437 M HN 0.111 nan 8.290 nan 0.000 0.466 438 L N 3.994 125.219 121.223 0.003 0.000 2.362 438 L HA 0.851 5.191 4.340 0.001 0.000 0.271 438 L C -0.271 176.577 176.870 -0.037 0.000 1.002 438 L CA -1.137 53.718 54.840 0.025 0.000 0.818 438 L CB 2.067 44.120 42.059 -0.010 0.000 1.298 438 L HN 0.537 nan 8.230 nan 0.000 0.420 439 V N -1.724 118.143 119.914 -0.077 0.000 2.823 439 V HA 0.458 4.578 4.120 0.001 0.000 0.312 439 V C 0.621 176.552 176.094 -0.272 0.000 1.072 439 V CA -0.489 61.726 62.300 -0.141 0.000 0.937 439 V CB 1.640 33.390 31.823 -0.121 0.000 1.013 439 V HN 0.781 nan 8.190 nan 0.000 0.430 440 S N 1.639 117.123 115.700 -0.359 0.000 2.440 440 S HA -0.141 4.329 4.470 0.001 0.000 0.238 440 S C 1.431 175.312 174.600 -1.200 0.000 1.010 440 S CA 1.965 59.765 58.200 -0.667 0.000 0.972 440 S CB -0.253 62.600 63.200 -0.579 0.000 0.774 440 S HN 0.964 nan 8.310 nan 0.000 0.501 441 E N 0.316 119.978 120.200 -0.897 0.000 2.285 441 E HA 0.120 4.470 4.350 0.001 0.000 0.194 441 E C 0.195 176.556 176.600 -0.399 0.000 0.997 441 E CA 0.573 56.525 56.400 -0.747 0.000 0.845 441 E CB 0.063 29.579 29.700 -0.307 0.000 0.782 441 E HN 0.360 nan 8.360 nan 0.000 0.491 442 M N 1.617 121.028 119.600 -0.314 0.000 2.268 442 M HA 0.327 4.807 4.480 0.001 0.000 0.344 442 M C -2.458 173.755 176.300 -0.145 0.000 1.106 442 M CA -2.849 52.356 55.300 -0.159 0.000 1.010 442 M CB 1.109 33.634 32.600 -0.125 0.000 1.649 442 M HN -0.222 nan 8.290 nan 0.000 0.443 443 P HA 0.105 nan 4.420 nan 0.000 0.275 443 P C -1.008 176.245 177.300 -0.078 0.000 1.227 443 P CA 0.145 63.228 63.100 -0.029 0.000 0.781 443 P CB 0.717 32.455 31.700 0.064 0.000 0.906 444 H N 1.560 120.506 119.070 -0.206 0.000 2.587 444 H HA 0.598 5.154 4.556 0.001 0.000 0.325 444 H C -0.494 174.759 175.328 -0.125 0.000 1.012 444 H CA -0.341 55.592 56.048 -0.190 0.000 1.213 444 H CB 0.973 30.564 29.762 -0.285 0.000 1.431 444 H HN 0.751 nan 8.280 nan 0.000 0.492 445 G N 2.133 110.641 108.800 -0.487 0.000 2.338 445 G HA2 0.375 4.335 3.960 0.001 0.000 0.295 445 G HA3 0.375 4.335 3.960 0.001 0.000 0.295 445 G C -1.012 173.726 174.900 -0.270 0.000 1.461 445 G CA -0.225 44.666 45.100 -0.348 0.000 0.817 445 G HN 0.803 nan 8.290 nan 0.000 0.556 446 G N -1.308 107.374 108.800 -0.197 0.000 2.795 446 G HA2 0.799 4.760 3.960 0.001 0.000 0.267 446 G HA3 0.799 4.760 3.960 0.001 0.000 0.267 446 G C -0.271 174.562 174.900 -0.111 0.000 1.362 446 G CA 0.151 45.168 45.100 -0.139 0.000 1.048 446 G HN 1.116 nan 8.290 nan 0.000 0.547 447 Q N -2.198 117.540 119.800 -0.104 0.000 2.693 447 Q HA 0.592 4.932 4.340 0.001 0.000 0.306 447 Q C -0.336 175.609 176.000 -0.092 0.000 0.969 447 Q CA -0.967 54.784 55.803 -0.086 0.000 0.757 447 Q CB 1.639 30.311 28.738 -0.110 0.000 1.494 447 Q HN 0.557 nan 8.270 nan 0.000 0.459 448 K N -1.253 119.104 120.400 -0.072 0.000 2.020 448 K HA -0.295 4.025 4.320 0.001 0.000 0.142 448 K C 0.880 177.430 176.600 -0.082 0.000 1.458 448 K CA 1.479 57.721 56.287 -0.076 0.000 0.544 448 K CB -1.333 31.100 32.500 -0.113 0.000 0.566 448 K HN 0.469 nan 8.250 nan 0.000 0.927 449 L N 1.399 122.552 121.223 -0.117 0.000 2.465 449 L HA -0.049 4.291 4.340 0.001 0.000 0.224 449 L C 2.219 179.029 176.870 -0.099 0.000 1.145 449 L CA 1.450 56.208 54.840 -0.137 0.000 0.834 449 L CB -0.336 41.594 42.059 -0.216 0.000 0.944 449 L HN 0.440 nan 8.230 nan 0.000 0.451 450 S N -0.608 115.070 115.700 -0.036 0.000 2.469 450 S HA 0.171 4.642 4.470 0.001 0.000 0.238 450 S C 1.188 175.715 174.600 -0.122 0.000 0.998 450 S CA 0.779 58.987 58.200 0.014 0.000 0.957 450 S CB -0.323 62.919 63.200 0.069 0.000 0.764 450 S HN 0.687 nan 8.310 nan 0.000 0.514 451 G N 0.318 108.987 108.800 -0.219 0.000 2.378 451 G HA2 0.087 4.047 3.960 0.001 0.000 0.198 451 G HA3 0.087 4.047 3.960 0.001 0.000 0.198 451 G C -1.397 173.272 174.900 -0.386 0.000 1.223 451 G CA -0.429 44.374 45.100 -0.495 0.000 1.088 451 G HN 0.664 nan 8.290 nan 0.000 0.530 452 Y N -2.346 117.861 120.300 -0.155 0.000 2.662 452 Y HA 0.736 5.286 4.550 0.001 0.000 0.334 452 Y C 0.431 176.166 175.900 -0.274 0.000 1.185 452 Y CA -0.706 57.290 58.100 -0.173 0.000 1.074 452 Y CB 0.865 39.245 38.460 -0.133 0.000 1.330 452 Y HN 2.724 nan 8.280 nan 0.000 0.458 453 G N 1.698 110.488 108.800 -0.017 0.000 2.587 453 G HA2 0.320 4.280 3.960 0.001 0.000 0.686 453 G HA3 0.320 4.280 3.960 0.001 0.000 0.686 453 G C -2.015 172.785 174.900 -0.165 0.000 1.236 453 G CA -1.240 43.740 45.100 -0.200 0.000 0.820 453 G HN 0.596 nan 8.290 nan 0.000 0.645 454 K N 0.793 121.235 120.400 0.070 0.000 2.318 454 K HA 0.631 4.952 4.320 0.001 0.000 0.249 454 K C -1.064 175.686 176.600 0.251 0.000 0.942 454 K CA -0.887 55.467 56.287 0.111 0.000 0.808 454 K CB 2.257 34.828 32.500 0.118 0.000 1.189 454 K HN 0.563 nan 8.250 nan 0.000 0.428 455 D N 2.309 122.768 120.400 0.099 0.000 2.248 455 D HA 0.474 5.114 4.640 0.001 0.000 0.246 455 D C 0.725 176.863 176.300 -0.270 0.000 1.027 455 D CA -0.167 53.796 54.000 -0.063 0.000 0.853 455 D CB 1.168 41.795 40.800 -0.287 0.000 1.243 455 D HN 0.421 nan 8.370 nan 0.000 0.462 456 M N 0.121 119.621 119.600 -0.167 0.000 7.319 456 M HA -0.296 4.184 4.480 0.001 0.000 0.157 456 M C 0.241 176.539 176.300 -0.005 0.000 0.480 456 M CA 0.660 55.855 55.300 -0.175 0.000 1.311 456 M CB -1.098 31.163 32.600 -0.566 0.000 0.421 456 M HN 0.861 nan 8.290 nan 0.000 0.190 457 S N -1.210 114.312 115.700 -0.297 0.000 3.760 457 S HA -0.183 4.287 4.470 0.001 0.000 0.734 457 S C 0.385 175.128 174.600 0.238 0.000 1.581 457 S CA 0.462 58.610 58.200 -0.086 0.000 1.575 457 S CB -0.658 62.559 63.200 0.029 0.000 0.391 457 S HN 0.880 nan 8.310 nan 0.000 0.901 458 L N 0.838 122.147 121.223 0.142 0.000 2.081 458 L HA -0.150 4.190 4.340 0.001 0.000 0.212 458 L C 2.434 179.301 176.870 -0.005 0.000 1.080 458 L CA 2.295 57.141 54.840 0.009 0.000 0.754 458 L CB -0.699 41.229 42.059 -0.218 0.000 0.893 458 L HN 0.785 nan 8.230 nan 0.000 0.433 459 Y N -0.170 120.222 120.300 0.153 0.000 2.207 459 Y HA -0.186 4.365 4.550 0.001 0.000 0.287 459 Y C 2.575 178.585 175.900 0.183 0.000 1.156 459 Y CA 1.181 59.355 58.100 0.124 0.000 1.182 459 Y CB -1.374 37.126 38.460 0.067 0.000 0.979 459 Y HN 0.128 nan 8.280 nan 0.000 0.521 460 G N -0.183 108.851 108.800 0.391 0.000 2.442 460 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 460 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 460 G C 1.668 176.787 174.900 0.365 0.000 1.141 460 G CA 1.155 46.497 45.100 0.404 0.000 0.763 460 G HN 0.390 nan 8.290 nan 0.000 0.554 461 L N 0.237 121.700 121.223 0.399 0.000 2.131 461 L HA 0.210 4.551 4.340 0.001 0.000 0.206 461 L C 2.526 179.530 176.870 0.224 0.000 1.087 461 L CA 1.714 56.716 54.840 0.269 0.000 0.767 461 L CB -0.432 41.810 42.059 0.304 0.000 0.917 461 L HN 0.303 nan 8.230 nan 0.000 0.441 462 E N -0.355 119.962 120.200 0.195 0.000 2.153 462 E HA -0.227 4.123 4.350 0.001 0.000 0.194 462 E C 1.528 178.197 176.600 0.116 0.000 0.988 462 E CA 1.208 57.694 56.400 0.142 0.000 0.811 462 E CB -0.123 29.663 29.700 0.143 0.000 0.746 462 E HN 0.523 nan 8.360 nan 0.000 0.466 463 D N -0.310 120.157 120.400 0.112 0.000 2.311 463 D HA -0.150 4.491 4.640 0.001 0.000 0.212 463 D C 0.527 176.689 176.300 -0.231 0.000 0.972 463 D CA 1.088 55.065 54.000 -0.037 0.000 0.887 463 D CB -0.028 40.744 40.800 -0.048 0.000 0.915 463 D HN 0.347 nan 8.370 nan 0.000 0.497 464 Y N -0.338 119.950 120.300 -0.020 0.000 2.607 464 Y HA 0.171 4.721 4.550 0.001 0.000 0.266 464 Y C 0.779 176.678 175.900 -0.002 0.000 1.178 464 Y CA -0.338 57.738 58.100 -0.041 0.000 1.226 464 Y CB 0.301 38.710 38.460 -0.085 0.000 1.144 464 Y HN -0.189 nan 8.280 nan 0.000 0.528 465 T N -2.790 111.827 114.554 0.106 0.000 2.924 465 T HA 0.629 4.980 4.350 0.001 0.000 0.291 465 T C -0.938 173.792 174.700 0.051 0.000 1.045 465 T CA -0.957 61.194 62.100 0.085 0.000 1.015 465 T CB 1.998 70.914 68.868 0.079 0.000 1.103 465 T HN -0.135 nan 8.240 nan 0.000 0.496 466 V N 2.374 122.319 119.914 0.051 0.000 2.459 466 V HA 0.626 4.746 4.120 0.001 0.000 0.295 466 V C -0.416 175.700 176.094 0.037 0.000 1.029 466 V CA -0.677 61.644 62.300 0.035 0.000 0.874 466 V CB 1.316 33.157 31.823 0.031 0.000 0.985 466 V HN 0.939 nan 8.190 nan 0.000 0.438 467 V N 8.525 128.455 119.914 0.027 0.000 2.555 467 V HA 0.490 4.610 4.120 0.001 0.000 0.286 467 V C 0.482 176.596 176.094 0.033 0.000 1.044 467 V CA -0.063 62.252 62.300 0.026 0.000 1.026 467 V CB 0.862 32.693 31.823 0.012 0.000 0.981 467 V HN 0.943 nan 8.190 nan 0.000 0.480 468 R N 2.753 123.280 120.500 0.046 0.000 2.744 468 R HA 0.488 4.828 4.340 0.001 0.000 0.279 468 R C -0.824 175.542 176.300 0.110 0.000 0.977 468 R CA -0.801 55.337 56.100 0.064 0.000 0.906 468 R CB 2.333 32.663 30.300 0.049 0.000 1.197 468 R HN 0.846 nan 8.270 nan 0.000 0.463 469 H N 2.141 121.207 119.070 -0.006 0.000 2.511 469 H HA 0.419 4.975 4.556 0.001 0.000 0.328 469 H C -1.278 174.053 175.328 0.006 0.000 1.044 469 H CA -0.782 55.260 56.048 -0.010 0.000 1.212 469 H CB 1.285 31.031 29.762 -0.027 0.000 1.428 469 H HN 0.182 nan 8.280 nan 0.000 0.483 470 V N 7.447 127.313 119.914 -0.080 0.000 2.448 470 V HA 0.243 4.364 4.120 0.001 0.000 0.295 470 V C -0.103 175.875 176.094 -0.193 0.000 1.025 470 V CA -0.664 61.544 62.300 -0.154 0.000 0.859 470 V CB 1.601 33.403 31.823 -0.036 0.000 0.988 470 V HN 0.789 nan 8.190 nan 0.000 0.431 471 M N 5.951 125.404 119.600 -0.244 0.000 2.142 471 M HA 0.626 5.106 4.480 0.001 0.000 0.299 471 M C -1.963 174.343 176.300 0.009 0.000 0.960 471 M CA -0.469 54.762 55.300 -0.115 0.000 0.920 471 M CB 1.752 34.223 32.600 -0.216 0.000 1.541 471 M HN 0.430 nan 8.290 nan 0.000 0.429 472 V N 5.466 125.427 119.914 0.078 0.000 2.347 472 V HA 0.349 4.469 4.120 0.001 0.000 0.280 472 V C 0.069 176.221 176.094 0.096 0.000 1.021 472 V CA -0.765 61.584 62.300 0.081 0.000 0.847 472 V CB 1.574 33.447 31.823 0.083 0.000 0.990 472 V HN 0.793 nan 8.190 nan 0.000 0.444 473 K N 4.250 124.662 120.400 0.020 0.000 2.412 473 K HA 0.220 4.540 4.320 0.001 0.000 0.281 473 K C 0.172 176.760 176.600 -0.020 0.000 1.027 473 K CA -0.164 56.012 56.287 -0.186 0.000 0.989 473 K CB 0.327 32.716 32.500 -0.184 0.000 0.935 473 K HN 0.779 nan 8.250 nan 0.000 0.475 474 H N 0.000 118.930 119.070 -0.234 0.000 2.539 474 H HA 0.000 4.556 4.556 0.001 0.000 0.296 474 H CA 0.000 55.969 56.048 -0.131 0.000 1.023 474 H CB 0.000 29.701 29.762 -0.102 0.000 1.292 474 H HN 0.000 nan 8.280 nan 0.000 0.496