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 1ll0_1_B DATA FIRST_RESID -7 DATA SEQUENCE VPRGSHMXTD QAFVTLTTND AYAKGALVLG SSLKQHRTSR RLAVLTTPQV DATA SEQUENCE SDTMRKALEI VFDEVITVDI LDSGDSAHLT LMKRPELGVT LTKLHCWSLT DATA SEQUENCE QYSKCVFMDA DTLVLANIDD LFEREELSAA PDPGWPDCFN SGVFVYQPSV DATA SEQUENCE ETYNQLLHVA SEQGSFDGGD QGLLNTFFNS WATTDIRKHL PFIYNLSSIS DATA SEQUENCE IYSYLPAFKA FGANAKVVHF LGQTKPWNYT YDTKTKSVRS XXXXXXMTHP DATA SEQUENCE QFLNVWWDIF TTSVVPLLQQ FGLV 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 -7 V HA 0.000 nan 4.120 nan 0.000 0.244 -7 V C 0.000 176.097 176.094 0.004 0.000 1.182 -7 V CA 0.000 62.303 62.300 0.005 0.000 1.235 -7 V CB 0.000 31.829 31.823 0.010 0.000 1.184 -6 P HA -0.145 nan 4.420 nan 0.000 0.228 -6 P C 0.583 177.872 177.300 -0.018 0.000 1.143 -6 P CA 0.911 64.006 63.100 -0.010 0.000 0.771 -6 P CB -0.401 31.293 31.700 -0.010 0.000 0.764 -5 R N 0.208 120.703 120.500 -0.008 0.000 3.491 -5 R HA 0.006 4.346 4.340 0.000 0.000 0.269 -5 R C 0.566 176.826 176.300 -0.067 0.000 0.661 -5 R CA 0.456 56.543 56.100 -0.021 0.000 1.041 -5 R CB -0.966 29.367 30.300 0.055 0.000 0.934 -5 R HN 0.058 nan 8.270 nan 0.000 0.360 -4 G N 2.542 111.266 108.800 -0.125 0.000 2.667 -4 G HA2 0.066 4.027 3.960 0.000 0.000 0.250 -4 G HA3 0.066 4.027 3.960 0.000 0.000 0.250 -4 G C -0.506 174.272 174.900 -0.204 0.000 1.212 -4 G CA -0.354 44.667 45.100 -0.132 0.000 0.874 -4 G HN 0.786 nan 8.290 nan 0.000 0.561 -3 S N -0.084 115.542 115.700 -0.122 0.000 2.784 -3 S HA -0.069 4.402 4.470 0.000 0.000 0.322 -3 S C 0.141 174.649 174.600 -0.153 0.000 1.234 -3 S CA -0.135 58.010 58.200 -0.092 0.000 1.064 -3 S CB -0.365 62.802 63.200 -0.055 0.000 0.787 -3 S HN 0.493 nan 8.310 nan 0.000 0.506 -2 H N 5.373 124.430 119.070 -0.022 0.000 2.741 -2 H HA 0.262 4.818 4.556 0.000 0.000 0.282 -2 H C 0.518 175.826 175.328 -0.034 0.000 1.122 -2 H CA -0.351 55.681 56.048 -0.026 0.000 1.293 -2 H CB 0.498 30.250 29.762 -0.016 0.000 1.415 -2 H HN 0.598 nan 8.280 nan 0.000 0.472 2 D N 0.095 120.541 120.400 0.077 0.000 2.510 2 D HA 0.125 4.765 4.640 0.000 0.000 0.234 2 D C 0.230 176.635 176.300 0.174 0.000 1.178 2 D CA -0.021 54.027 54.000 0.081 0.000 0.816 2 D CB 0.343 41.145 40.800 0.003 0.000 1.143 2 D HN 0.558 nan 8.370 nan 0.000 0.526 3 Q N 0.424 120.268 119.800 0.073 0.000 2.356 3 Q HA 0.785 5.125 4.340 0.000 0.000 0.270 3 Q C -1.155 174.723 176.000 -0.205 0.000 1.058 3 Q CA -0.985 54.734 55.803 -0.141 0.000 0.802 3 Q CB 3.079 31.450 28.738 -0.611 0.000 1.303 3 Q HN 0.212 nan 8.270 nan 0.000 0.444 4 A N 1.538 124.198 122.820 -0.267 0.000 2.588 4 A HA 0.781 5.101 4.320 0.000 0.000 0.290 4 A C -1.902 175.595 177.584 -0.145 0.000 1.136 4 A CA -0.651 51.227 52.037 -0.265 0.000 0.681 4 A CB 1.092 19.638 19.000 -0.757 0.000 1.282 4 A HN 0.554 nan 8.150 nan 0.000 0.421 5 F N 0.773 120.684 119.950 -0.065 0.000 2.385 5 F HA 0.533 5.060 4.527 0.000 0.000 0.360 5 F C 0.164 175.889 175.800 -0.125 0.000 1.122 5 F CA -0.224 57.734 58.000 -0.069 0.000 1.090 5 F CB 1.911 40.876 39.000 -0.057 0.000 1.150 5 F HN 0.281 nan 8.300 nan 0.000 0.472 6 V N 2.579 122.447 119.914 -0.076 0.000 2.513 6 V HA 0.688 4.808 4.120 0.000 0.000 0.299 6 V C -0.049 175.708 176.094 -0.562 0.000 1.035 6 V CA -0.523 61.686 62.300 -0.151 0.000 0.889 6 V CB 1.833 33.661 31.823 0.007 0.000 0.988 6 V HN 0.786 nan 8.190 nan 0.000 0.440 7 T N 3.638 117.942 114.554 -0.418 0.000 2.864 7 T HA 0.722 5.072 4.350 0.000 0.000 0.299 7 T C -1.809 172.730 174.700 -0.268 0.000 1.166 7 T CA -0.431 61.327 62.100 -0.569 0.000 1.007 7 T CB 1.617 70.363 68.868 -0.204 0.000 1.219 7 T HN 0.547 nan 8.240 nan 0.000 0.506 8 L N 2.277 123.440 121.223 -0.101 0.000 2.362 8 L HA 0.838 5.178 4.340 0.000 0.000 0.271 8 L C -0.523 176.345 176.870 -0.004 0.000 1.002 8 L CA -0.043 54.822 54.840 0.042 0.000 0.818 8 L CB 2.221 44.416 42.059 0.227 0.000 1.298 8 L HN 0.676 nan 8.230 nan 0.000 0.420 9 T N 1.780 116.302 114.554 -0.053 0.000 3.009 9 T HA 0.284 4.634 4.350 0.000 0.000 0.346 9 T C 0.688 175.342 174.700 -0.076 0.000 1.092 9 T CA 0.200 62.263 62.100 -0.061 0.000 1.080 9 T CB 0.151 68.948 68.868 -0.118 0.000 1.037 9 T HN 0.840 nan 8.240 nan 0.000 0.487 10 T N 2.237 116.723 114.554 -0.113 0.000 3.118 10 T HA 0.150 4.500 4.350 0.000 0.000 0.260 10 T C 0.645 175.299 174.700 -0.076 0.000 1.139 10 T CA 0.245 62.278 62.100 -0.112 0.000 1.085 10 T CB -0.535 68.224 68.868 -0.181 0.000 0.934 10 T HN 0.804 nan 8.240 nan 0.000 0.518 11 N N -1.006 117.664 118.700 -0.050 0.000 3.465 11 N HA 0.138 4.878 4.740 0.000 0.000 0.244 11 N C -0.929 174.561 175.510 -0.033 0.000 1.454 11 N CA -0.568 52.468 53.050 -0.023 0.000 0.865 11 N CB 0.173 38.667 38.487 0.012 0.000 1.439 11 N HN -0.220 nan 8.380 nan 0.000 0.480 12 D N -0.395 119.979 120.400 -0.043 0.000 2.221 12 D HA -0.017 4.623 4.640 0.000 0.000 0.204 12 D C 1.715 177.917 176.300 -0.163 0.000 0.982 12 D CA 2.127 56.078 54.000 -0.081 0.000 0.857 12 D CB -0.248 40.523 40.800 -0.049 0.000 0.934 12 D HN 0.631 nan 8.370 nan 0.000 0.475 13 A N 0.016 122.733 122.820 -0.172 0.000 1.835 13 A HA -0.205 4.115 4.320 0.000 0.000 0.215 13 A C 1.854 178.817 177.584 -1.035 0.000 1.199 13 A CA 1.165 52.913 52.037 -0.482 0.000 0.615 13 A CB -1.239 17.643 19.000 -0.197 0.000 0.838 13 A HN 0.254 nan 8.150 nan 0.000 0.444 14 Y N 0.222 120.046 120.300 -0.793 0.000 2.333 14 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 14 Y C 2.845 178.428 175.900 -0.529 0.000 1.144 14 Y CA 0.534 58.148 58.100 -0.810 0.000 1.228 14 Y CB -0.685 37.633 38.460 -0.237 0.000 0.985 14 Y HN 0.346 nan 8.280 nan 0.000 0.542 15 A N 0.366 123.047 122.820 -0.232 0.000 1.948 15 A HA -0.287 4.033 4.320 0.000 0.000 0.220 15 A C 2.230 179.718 177.584 -0.159 0.000 1.177 15 A CA 2.083 54.020 52.037 -0.166 0.000 0.636 15 A CB -0.511 18.405 19.000 -0.139 0.000 0.815 15 A HN 0.462 nan 8.150 nan 0.000 0.449 16 K N -1.076 119.172 120.400 -0.254 0.000 2.025 16 K HA -0.064 4.256 4.320 0.000 0.000 0.207 16 K C 2.222 178.823 176.600 0.001 0.000 1.049 16 K CA 1.048 57.286 56.287 -0.080 0.000 0.933 16 K CB -0.540 31.890 32.500 -0.116 0.000 0.714 16 K HN 0.449 nan 8.250 nan 0.000 0.438 17 G N 1.421 110.168 108.800 -0.088 0.000 2.442 17 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 17 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 17 G C 1.648 176.666 174.900 0.196 0.000 1.141 17 G CA 1.086 46.373 45.100 0.312 0.000 0.763 17 G HN 0.361 nan 8.290 nan 0.000 0.554 18 A N 0.490 123.359 122.820 0.082 0.000 1.933 18 A HA 0.073 4.393 4.320 0.000 0.000 0.218 18 A C 2.438 180.161 177.584 0.232 0.000 1.175 18 A CA 1.311 53.421 52.037 0.121 0.000 0.628 18 A CB -0.362 18.611 19.000 -0.046 0.000 0.814 18 A HN 0.375 nan 8.150 nan 0.000 0.444 19 L N -0.604 120.694 121.223 0.125 0.000 2.056 19 L HA -0.143 4.197 4.340 0.000 0.000 0.207 19 L C 2.514 179.366 176.870 -0.030 0.000 1.078 19 L CA 1.056 55.949 54.840 0.088 0.000 0.749 19 L CB -0.506 41.564 42.059 0.018 0.000 0.901 19 L HN 0.265 nan 8.230 nan 0.000 0.433 20 V N -0.183 119.672 119.914 -0.098 0.000 2.358 20 V HA -0.288 3.832 4.120 0.000 0.000 0.246 20 V C 2.323 178.330 176.094 -0.145 0.000 1.047 20 V CA 1.388 63.520 62.300 -0.280 0.000 1.035 20 V CB -0.356 31.045 31.823 -0.703 0.000 0.658 20 V HN 0.339 nan 8.190 nan 0.000 0.452 21 L N 0.548 121.767 121.223 -0.005 0.000 1.944 21 L HA -0.181 4.160 4.340 0.000 0.000 0.218 21 L C 2.548 179.357 176.870 -0.101 0.000 1.075 21 L CA 2.439 57.285 54.840 0.011 0.000 0.767 21 L CB -1.148 40.969 42.059 0.096 0.000 0.890 21 L HN 0.427 nan 8.230 nan 0.000 0.434 22 G N -1.131 107.591 108.800 -0.130 0.000 2.529 22 G HA2 -0.344 3.616 3.960 0.000 0.000 0.219 22 G HA3 -0.344 3.616 3.960 0.000 0.000 0.219 22 G C 1.591 176.300 174.900 -0.319 0.000 1.177 22 G CA 1.138 45.988 45.100 -0.418 0.000 0.773 22 G HN 0.496 nan 8.290 nan 0.000 0.573 23 S N 0.822 116.384 115.700 -0.230 0.000 2.374 23 S HA -0.212 4.258 4.470 0.000 0.000 0.227 23 S C 2.803 177.301 174.600 -0.171 0.000 1.037 23 S CA 2.004 60.086 58.200 -0.198 0.000 1.024 23 S CB -0.419 62.669 63.200 -0.186 0.000 0.861 23 S HN 0.739 nan 8.310 nan 0.000 0.456 24 S N 1.850 117.468 115.700 -0.137 0.000 2.368 24 S HA 0.005 4.475 4.470 0.000 0.000 0.225 24 S C 1.844 176.431 174.600 -0.021 0.000 1.030 24 S CA 0.835 59.010 58.200 -0.042 0.000 0.999 24 S CB -0.755 62.452 63.200 0.012 0.000 0.844 24 S HN 0.417 nan 8.310 nan 0.000 0.459 25 L N 1.045 122.174 121.223 -0.158 0.000 2.012 25 L HA -0.135 4.205 4.340 0.000 0.000 0.210 25 L C 2.930 179.685 176.870 -0.192 0.000 1.073 25 L CA 1.733 56.415 54.840 -0.262 0.000 0.748 25 L CB -0.446 41.313 42.059 -0.499 0.000 0.891 25 L HN 0.358 nan 8.230 nan 0.000 0.431 26 K N -0.464 119.817 120.400 -0.198 0.000 2.001 26 K HA -0.254 4.066 4.320 0.000 0.000 0.208 26 K C 2.074 178.595 176.600 -0.131 0.000 1.048 26 K CA 1.458 57.654 56.287 -0.152 0.000 0.932 26 K CB -0.229 32.173 32.500 -0.163 0.000 0.715 26 K HN 0.277 nan 8.250 nan 0.000 0.437 27 Q N 0.448 120.147 119.800 -0.169 0.000 2.217 27 Q HA -0.211 4.129 4.340 0.000 0.000 0.209 27 Q C 0.733 176.526 176.000 -0.346 0.000 0.988 27 Q CA 1.456 57.108 55.803 -0.253 0.000 0.878 27 Q CB 0.056 28.608 28.738 -0.310 0.000 0.909 27 Q HN 0.443 nan 8.270 nan 0.000 0.424 28 H N 0.236 119.254 119.070 -0.085 0.000 2.524 28 H HA 0.216 4.772 4.556 0.000 0.000 0.299 28 H C -0.275 175.021 175.328 -0.053 0.000 1.074 28 H CA 0.019 56.030 56.048 -0.063 0.000 1.115 28 H CB 0.121 29.843 29.762 -0.068 0.000 1.522 28 H HN 0.249 nan 8.280 nan 0.000 0.543 29 R N 0.626 121.122 120.500 -0.007 0.000 3.127 29 R HA -0.149 4.191 4.340 0.000 0.000 0.247 29 R C 0.228 176.537 176.300 0.015 0.000 0.896 29 R CA 0.701 56.799 56.100 -0.004 0.000 0.624 29 R CB -2.009 28.289 30.300 -0.003 0.000 1.154 29 R HN 0.197 nan 8.270 nan 0.000 0.474 30 T N -0.937 113.618 114.554 0.002 0.000 2.913 30 T HA 0.270 4.620 4.350 0.000 0.000 0.297 30 T C 1.383 176.124 174.700 0.068 0.000 1.029 30 T CA 0.046 62.172 62.100 0.043 0.000 1.104 30 T CB 1.056 69.911 68.868 -0.022 0.000 0.964 30 T HN 0.427 nan 8.240 nan 0.000 0.532 31 S N 3.683 119.428 115.700 0.075 0.000 2.540 31 S HA 0.314 4.784 4.470 0.000 0.000 0.218 31 S C 0.769 175.448 174.600 0.133 0.000 0.977 31 S CA -0.696 57.511 58.200 0.011 0.000 0.918 31 S CB 0.162 63.292 63.200 -0.117 0.000 0.806 31 S HN 0.554 nan 8.310 nan 0.000 0.496 32 R N 1.637 122.225 120.500 0.146 0.000 2.602 32 R HA 0.524 4.864 4.340 0.000 0.000 0.237 32 R C 0.251 176.641 176.300 0.150 0.000 1.219 32 R CA -0.615 55.539 56.100 0.091 0.000 1.121 32 R CB 0.254 30.557 30.300 0.005 0.000 1.408 32 R HN 0.293 nan 8.270 nan 0.000 0.559 33 R N 0.513 121.075 120.500 0.104 0.000 2.532 33 R HA 0.475 4.815 4.340 0.000 0.000 0.272 33 R C -0.253 176.097 176.300 0.084 0.000 1.032 33 R CA -0.709 55.443 56.100 0.085 0.000 1.089 33 R CB 0.548 30.934 30.300 0.145 0.000 1.098 33 R HN 0.341 nan 8.270 nan 0.000 0.526 34 L N 1.664 122.907 121.223 0.033 0.000 2.316 34 L HA 0.504 4.844 4.340 0.000 0.000 0.280 34 L C -0.203 176.812 176.870 0.241 0.000 1.006 34 L CA -0.689 54.159 54.840 0.014 0.000 0.836 34 L CB 1.682 43.521 42.059 -0.366 0.000 1.221 34 L HN 0.663 nan 8.230 nan 0.000 0.418 35 A N 3.376 126.361 122.820 0.275 0.000 2.337 35 A HA 0.855 5.175 4.320 0.000 0.000 0.331 35 A C -1.053 176.660 177.584 0.216 0.000 1.137 35 A CA -0.624 51.575 52.037 0.270 0.000 0.807 35 A CB 2.291 21.362 19.000 0.119 0.000 1.250 35 A HN 0.434 nan 8.150 nan 0.000 0.468 36 V N 3.004 122.889 119.914 -0.049 0.000 2.668 36 V HA 0.545 4.665 4.120 0.000 0.000 0.304 36 V C -1.352 174.630 176.094 -0.187 0.000 1.071 36 V CA -0.601 61.493 62.300 -0.343 0.000 0.894 36 V CB 1.524 32.682 31.823 -1.109 0.000 1.008 36 V HN 0.806 nan 8.190 nan 0.000 0.425 37 L N 6.581 127.743 121.223 -0.102 0.000 2.276 37 L HA 0.701 5.041 4.340 0.000 0.000 0.286 37 L C 0.491 177.315 176.870 -0.076 0.000 1.061 37 L CA -0.066 54.751 54.840 -0.038 0.000 0.807 37 L CB 1.747 43.843 42.059 0.061 0.000 1.177 37 L HN 0.882 nan 8.230 nan 0.000 0.429 38 T N -1.223 113.283 114.554 -0.080 0.000 2.924 38 T HA 0.712 5.063 4.350 0.000 0.000 0.291 38 T C -0.162 174.501 174.700 -0.062 0.000 1.045 38 T CA -0.696 61.353 62.100 -0.084 0.000 1.015 38 T CB 2.111 70.917 68.868 -0.104 0.000 1.103 38 T HN 0.603 nan 8.240 nan 0.000 0.496 39 T N -1.564 112.957 114.554 -0.055 0.000 2.942 39 T HA 0.585 4.935 4.350 0.000 0.000 0.289 39 T C -2.142 172.535 174.700 -0.039 0.000 1.044 39 T CA -2.131 59.944 62.100 -0.042 0.000 1.023 39 T CB 1.255 70.105 68.868 -0.030 0.000 1.123 39 T HN 0.297 nan 8.240 nan 0.000 0.512 40 P HA -0.105 nan 4.420 nan 0.000 0.220 40 P C 1.440 178.727 177.300 -0.022 0.000 1.144 40 P CA 0.825 63.910 63.100 -0.024 0.000 0.800 40 P CB 0.094 31.785 31.700 -0.016 0.000 0.772 41 Q N -0.492 119.296 119.800 -0.021 0.000 2.291 41 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 41 Q C 0.174 176.160 176.000 -0.024 0.000 0.970 41 Q CA 0.620 56.413 55.803 -0.017 0.000 0.876 41 Q CB -0.754 27.975 28.738 -0.015 0.000 0.935 41 Q HN 0.060 nan 8.270 nan 0.000 0.455 42 V N 1.894 121.785 119.914 -0.038 0.000 2.488 42 V HA 0.144 4.264 4.120 0.000 0.000 0.277 42 V C 0.241 176.307 176.094 -0.046 0.000 1.046 42 V CA -0.209 62.061 62.300 -0.049 0.000 0.986 42 V CB 0.797 32.578 31.823 -0.070 0.000 0.989 42 V HN 0.349 nan 8.190 nan 0.000 0.475 43 S N 3.288 118.963 115.700 -0.042 0.000 2.552 43 S HA -0.007 4.463 4.470 0.000 0.000 0.289 43 S C 0.917 175.488 174.600 -0.047 0.000 1.304 43 S CA -0.340 57.839 58.200 -0.036 0.000 1.063 43 S CB 0.473 63.656 63.200 -0.028 0.000 0.848 43 S HN 0.741 nan 8.310 nan 0.000 0.499 44 D N 3.148 123.528 120.400 -0.034 0.000 2.149 44 D HA -0.140 4.500 4.640 0.000 0.000 0.194 44 D C 1.817 178.087 176.300 -0.050 0.000 1.001 44 D CA 2.123 56.102 54.000 -0.034 0.000 0.849 44 D CB -0.633 40.159 40.800 -0.014 0.000 0.939 44 D HN 0.788 nan 8.370 nan 0.000 0.449 45 T N 1.157 115.684 114.554 -0.045 0.000 2.614 45 T HA -0.212 4.138 4.350 0.000 0.000 0.263 45 T C 1.939 176.531 174.700 -0.181 0.000 1.055 45 T CA 1.420 63.477 62.100 -0.071 0.000 1.162 45 T CB -0.349 68.508 68.868 -0.018 0.000 0.863 45 T HN 0.037 nan 8.240 nan 0.000 0.414 46 M N 1.406 120.920 119.600 -0.144 0.000 2.106 46 M HA -0.081 4.399 4.480 0.000 0.000 0.259 46 M C 2.163 178.353 176.300 -0.184 0.000 1.068 46 M CA 1.542 56.739 55.300 -0.171 0.000 1.100 46 M CB -0.527 32.006 32.600 -0.111 0.000 1.351 46 M HN 0.056 nan 8.290 nan 0.000 0.404 47 R N -0.408 120.008 120.500 -0.141 0.000 2.120 47 R HA -0.140 4.200 4.340 0.000 0.000 0.234 47 R C 1.952 178.172 176.300 -0.132 0.000 1.123 47 R CA 1.492 57.517 56.100 -0.124 0.000 0.975 47 R CB -0.090 30.157 30.300 -0.088 0.000 0.866 47 R HN 0.423 nan 8.270 nan 0.000 0.446 48 K N -0.766 119.535 120.400 -0.165 0.000 2.296 48 K HA 0.023 4.343 4.320 0.000 0.000 0.200 48 K C 1.824 178.271 176.600 -0.255 0.000 1.048 48 K CA 0.803 56.996 56.287 -0.157 0.000 0.966 48 K CB 0.218 32.652 32.500 -0.109 0.000 0.754 48 K HN 0.161 nan 8.250 nan 0.000 0.466 49 A N 1.233 123.809 122.820 -0.407 0.000 1.929 49 A HA -0.059 4.261 4.320 0.000 0.000 0.216 49 A C 2.019 179.507 177.584 -0.160 0.000 1.176 49 A CA 0.854 52.637 52.037 -0.424 0.000 0.628 49 A CB -0.415 18.298 19.000 -0.479 0.000 0.816 49 A HN 0.130 nan 8.150 nan 0.000 0.444 50 L N -0.670 120.479 121.223 -0.123 0.000 2.042 50 L HA -0.219 4.121 4.340 0.000 0.000 0.210 50 L C 2.479 179.383 176.870 0.058 0.000 1.076 50 L CA 1.678 56.502 54.840 -0.027 0.000 0.749 50 L CB -0.477 41.497 42.059 -0.143 0.000 0.893 50 L HN 0.452 nan 8.230 nan 0.000 0.432 51 E N -0.248 119.950 120.200 -0.002 0.000 2.331 51 E HA -0.213 4.137 4.350 0.000 0.000 0.199 51 E C 2.029 178.657 176.600 0.047 0.000 1.008 51 E CA 0.641 57.059 56.400 0.031 0.000 0.843 51 E CB 0.184 29.887 29.700 0.004 0.000 0.761 51 E HN 0.392 nan 8.360 nan 0.000 0.507 52 I N -0.232 120.357 120.570 0.033 0.000 2.277 52 I HA -0.158 4.012 4.170 0.000 0.000 0.243 52 I C 2.195 178.326 176.117 0.023 0.000 1.094 52 I CA 0.893 62.213 61.300 0.034 0.000 1.393 52 I CB -0.943 37.081 38.000 0.040 0.000 1.078 52 I HN 0.023 nan 8.210 nan 0.000 0.417 53 V N 0.154 120.095 119.914 0.044 0.000 2.346 53 V HA -0.083 4.037 4.120 0.000 0.000 0.244 53 V C 0.958 176.995 176.094 -0.095 0.000 1.037 53 V CA 0.853 63.139 62.300 -0.023 0.000 1.029 53 V CB -0.517 31.305 31.823 -0.003 0.000 0.663 53 V HN 0.003 nan 8.190 nan 0.000 0.454 54 F N 0.763 120.682 119.950 -0.052 0.000 2.371 54 F HA 0.291 4.818 4.527 0.000 0.000 0.329 54 F C 1.446 177.233 175.800 -0.022 0.000 1.107 54 F CA -0.589 57.388 58.000 -0.037 0.000 1.137 54 F CB 0.391 39.369 39.000 -0.036 0.000 1.214 54 F HN -0.030 nan 8.300 nan 0.000 0.536 55 D N 0.353 120.834 120.400 0.136 0.000 2.120 55 D HA -0.058 4.582 4.640 0.000 0.000 0.202 55 D C 0.166 176.540 176.300 0.124 0.000 0.972 55 D CA 1.328 55.383 54.000 0.092 0.000 0.837 55 D CB 0.186 41.027 40.800 0.070 0.000 0.989 55 D HN 0.539 nan 8.370 nan 0.000 0.469 56 E N 0.001 120.308 120.200 0.178 0.000 2.212 56 E HA 0.429 4.779 4.350 0.000 0.000 0.268 56 E C -1.045 175.619 176.600 0.107 0.000 0.902 56 E CA -0.474 56.011 56.400 0.141 0.000 0.779 56 E CB 3.223 33.032 29.700 0.181 0.000 1.172 56 E HN -0.277 nan 8.360 nan 0.000 0.409 57 V N 4.499 124.439 119.914 0.044 0.000 2.384 57 V HA 0.198 4.318 4.120 0.000 0.000 0.257 57 V C -0.480 175.599 176.094 -0.025 0.000 0.969 57 V CA -0.507 61.778 62.300 -0.024 0.000 0.910 57 V CB -0.019 31.777 31.823 -0.044 0.000 1.150 57 V HN 0.571 nan 8.190 nan 0.000 0.481 58 I N 2.194 122.759 120.570 -0.008 0.000 2.618 58 I HA 0.148 4.318 4.170 0.000 0.000 0.284 58 I C 1.033 177.125 176.117 -0.040 0.000 1.146 58 I CA 1.260 62.555 61.300 -0.009 0.000 1.425 58 I CB 0.712 38.725 38.000 0.022 0.000 1.383 58 I HN 0.355 nan 8.210 nan 0.000 0.562 59 T N 6.124 120.649 114.554 -0.049 0.000 2.767 59 T HA 0.554 4.904 4.350 0.000 0.000 0.284 59 T C -0.350 174.295 174.700 -0.091 0.000 0.973 59 T CA -0.466 61.596 62.100 -0.063 0.000 0.996 59 T CB 0.870 69.706 68.868 -0.053 0.000 0.927 59 T HN 0.241 nan 8.240 nan 0.000 0.456 60 V N 3.545 123.395 119.914 -0.107 0.000 2.487 60 V HA 0.504 4.624 4.120 0.000 0.000 0.298 60 V C -0.522 175.504 176.094 -0.113 0.000 1.028 60 V CA -0.833 61.358 62.300 -0.182 0.000 0.860 60 V CB 1.839 33.517 31.823 -0.240 0.000 0.991 60 V HN 0.835 nan 8.190 nan 0.000 0.427 61 D N 3.694 124.032 120.400 -0.102 0.000 2.378 61 D HA 0.312 4.953 4.640 0.000 0.000 0.265 61 D C 0.977 177.287 176.300 0.017 0.000 1.229 61 D CA -0.502 53.479 54.000 -0.032 0.000 0.914 61 D CB 0.988 41.772 40.800 -0.027 0.000 1.140 61 D HN 0.522 nan 8.370 nan 0.000 0.516 62 I N -0.151 120.462 120.570 0.071 0.000 2.700 62 I HA -0.105 4.065 4.170 0.000 0.000 0.261 62 I C 1.284 177.556 176.117 0.258 0.000 1.219 62 I CA 0.585 61.990 61.300 0.175 0.000 1.463 62 I CB -0.146 37.969 38.000 0.193 0.000 1.092 62 I HN 0.249 nan 8.210 nan 0.000 0.452 63 L N 0.851 122.176 121.223 0.171 0.000 2.217 63 L HA -0.029 4.311 4.340 0.000 0.000 0.211 63 L C 1.125 178.068 176.870 0.122 0.000 1.107 63 L CA 0.583 55.550 54.840 0.211 0.000 0.783 63 L CB -0.719 41.402 42.059 0.104 0.000 0.919 63 L HN 0.335 nan 8.230 nan 0.000 0.442 64 D N 0.269 120.671 120.400 0.005 0.000 2.401 64 D HA -0.042 4.598 4.640 0.000 0.000 0.254 64 D C 1.034 177.096 176.300 -0.396 0.000 1.192 64 D CA 0.182 54.102 54.000 -0.134 0.000 0.885 64 D CB 1.462 42.219 40.800 -0.071 0.000 1.147 64 D HN -0.003 nan 8.370 nan 0.000 0.478 65 S N 2.649 117.986 115.700 -0.606 0.000 2.462 65 S HA -0.118 4.352 4.470 0.000 0.000 0.243 65 S C 1.811 176.210 174.600 -0.334 0.000 1.003 65 S CA 0.912 58.612 58.200 -0.833 0.000 0.970 65 S CB 0.068 63.032 63.200 -0.393 0.000 0.762 65 S HN 0.701 nan 8.310 nan 0.000 0.510 66 G N 0.882 109.574 108.800 -0.180 0.000 2.623 66 G HA2 -0.038 3.922 3.960 0.000 0.000 0.214 66 G HA3 -0.038 3.922 3.960 0.000 0.000 0.214 66 G C 0.230 175.136 174.900 0.009 0.000 1.138 66 G CA -0.208 44.857 45.100 -0.058 0.000 0.794 66 G HN 0.403 nan 8.290 nan 0.000 0.535 67 D N 0.948 121.364 120.400 0.026 0.000 2.389 67 D HA 0.068 4.708 4.640 0.000 0.000 0.247 67 D C 1.940 178.369 176.300 0.215 0.000 1.128 67 D CA 0.403 54.480 54.000 0.129 0.000 0.884 67 D CB 1.411 42.297 40.800 0.142 0.000 1.194 67 D HN 0.153 nan 8.370 nan 0.000 0.441 68 S N 3.481 119.343 115.700 0.269 0.000 2.380 68 S HA -0.277 4.193 4.470 0.000 0.000 0.229 68 S C 1.987 176.733 174.600 0.244 0.000 1.043 68 S CA 1.307 59.673 58.200 0.277 0.000 1.038 68 S CB -0.422 63.019 63.200 0.402 0.000 0.872 68 S HN 0.598 nan 8.310 nan 0.000 0.456 69 A N 1.660 124.665 122.820 0.308 0.000 1.969 69 A HA -0.055 4.265 4.320 0.000 0.000 0.218 69 A C 1.854 179.528 177.584 0.150 0.000 1.169 69 A CA 1.729 53.878 52.037 0.187 0.000 0.635 69 A CB -1.249 17.901 19.000 0.251 0.000 0.810 69 A HN 0.655 nan 8.150 nan 0.000 0.445 70 H N 0.206 119.338 119.070 0.104 0.000 2.280 70 H HA -0.259 4.298 4.556 0.000 0.000 0.284 70 H C 1.708 177.054 175.328 0.030 0.000 1.108 70 H CA 2.619 58.703 56.048 0.061 0.000 1.163 70 H CB -0.585 29.210 29.762 0.055 0.000 1.358 70 H HN 0.347 nan 8.280 nan 0.000 0.505 71 L N -0.794 120.473 121.223 0.074 0.000 2.137 71 L HA -0.281 4.059 4.340 0.000 0.000 0.213 71 L C 2.421 179.245 176.870 -0.078 0.000 1.085 71 L CA 1.993 56.824 54.840 -0.014 0.000 0.760 71 L CB -0.490 41.590 42.059 0.035 0.000 0.893 71 L HN 0.507 nan 8.230 nan 0.000 0.434 72 T N -0.632 113.882 114.554 -0.066 0.000 2.851 72 T HA -0.130 4.220 4.350 0.000 0.000 0.262 72 T C 1.753 176.394 174.700 -0.099 0.000 1.043 72 T CA 0.811 62.859 62.100 -0.087 0.000 1.140 72 T CB -0.225 68.590 68.868 -0.088 0.000 0.872 72 T HN 0.152 nan 8.240 nan 0.000 0.446 73 L N 1.213 122.372 121.223 -0.106 0.000 2.127 73 L HA -0.056 4.284 4.340 0.000 0.000 0.211 73 L C 2.101 178.887 176.870 -0.141 0.000 1.089 73 L CA 1.667 56.440 54.840 -0.111 0.000 0.757 73 L CB -0.785 41.207 42.059 -0.111 0.000 0.899 73 L HN 0.142 nan 8.230 nan 0.000 0.434 74 M N -0.507 118.976 119.600 -0.196 0.000 2.086 74 M HA -0.208 4.272 4.480 0.000 0.000 0.261 74 M C 2.330 178.570 176.300 -0.100 0.000 1.067 74 M CA 1.907 57.109 55.300 -0.163 0.000 1.116 74 M CB -1.123 31.377 32.600 -0.165 0.000 1.348 74 M HN 0.260 nan 8.290 nan 0.000 0.407 75 K N 0.908 121.252 120.400 -0.093 0.000 2.097 75 K HA -0.070 4.250 4.320 0.000 0.000 0.206 75 K C 0.273 176.832 176.600 -0.068 0.000 1.049 75 K CA 1.268 57.510 56.287 -0.076 0.000 0.933 75 K CB 0.179 32.629 32.500 -0.083 0.000 0.717 75 K HN 0.249 nan 8.250 nan 0.000 0.442 76 R N -0.249 120.208 120.500 -0.071 0.000 2.629 76 R HA 0.206 4.546 4.340 0.000 0.000 0.275 76 R C -2.382 173.885 176.300 -0.055 0.000 1.719 76 R CA -1.546 54.518 56.100 -0.060 0.000 1.472 76 R CB 1.399 31.662 30.300 -0.061 0.000 1.237 76 R HN 0.040 nan 8.270 nan 0.000 0.589 77 P HA -0.250 nan 4.420 nan 0.000 0.218 77 P C 1.148 178.430 177.300 -0.031 0.000 1.146 77 P CA 1.147 64.221 63.100 -0.042 0.000 0.813 77 P CB 0.329 32.007 31.700 -0.036 0.000 0.778 78 E N 0.186 120.368 120.200 -0.031 0.000 2.418 78 E HA -0.108 4.242 4.350 0.000 0.000 0.197 78 E C 1.008 177.590 176.600 -0.030 0.000 1.026 78 E CA 0.772 57.156 56.400 -0.027 0.000 0.862 78 E CB -0.957 28.726 29.700 -0.027 0.000 0.799 78 E HN 0.332 nan 8.360 nan 0.000 0.518 79 L N 1.449 122.651 121.223 -0.035 0.000 2.928 79 L HA 0.301 4.641 4.340 0.000 0.000 0.236 79 L C 1.725 178.585 176.870 -0.018 0.000 1.290 79 L CA -0.054 54.765 54.840 -0.035 0.000 1.099 79 L CB 0.060 42.090 42.059 -0.049 0.000 1.437 79 L HN 0.119 nan 8.230 nan 0.000 0.493 80 G N 0.274 109.068 108.800 -0.010 0.000 2.453 80 G HA2 -0.181 3.779 3.960 0.000 0.000 0.215 80 G HA3 -0.181 3.779 3.960 0.000 0.000 0.215 80 G C 1.420 176.333 174.900 0.022 0.000 1.201 80 G CA 0.743 45.848 45.100 0.009 0.000 0.784 80 G HN 0.194 nan 8.290 nan 0.000 0.545 81 V N 1.142 121.059 119.914 0.005 0.000 2.407 81 V HA -0.180 3.940 4.120 0.000 0.000 0.248 81 V C 3.144 179.252 176.094 0.023 0.000 1.055 81 V CA 2.288 64.591 62.300 0.006 0.000 1.049 81 V CB -0.996 30.814 31.823 -0.022 0.000 0.662 81 V HN 0.396 nan 8.190 nan 0.000 0.455 82 T N 0.737 115.294 114.554 0.005 0.000 2.674 82 T HA -0.136 4.214 4.350 0.000 0.000 0.265 82 T C 1.871 176.586 174.700 0.024 0.000 1.039 82 T CA 1.613 63.711 62.100 -0.003 0.000 1.150 82 T CB -0.330 68.516 68.868 -0.038 0.000 0.864 82 T HN 0.329 nan 8.240 nan 0.000 0.427 83 L N 0.696 121.940 121.223 0.034 0.000 2.201 83 L HA -0.081 4.259 4.340 0.000 0.000 0.212 83 L C 2.833 179.816 176.870 0.189 0.000 1.105 83 L CA 1.001 55.881 54.840 0.066 0.000 0.775 83 L CB -1.021 41.071 42.059 0.054 0.000 0.913 83 L HN 0.304 nan 8.230 nan 0.000 0.440 84 T N -0.533 114.138 114.554 0.194 0.000 2.777 84 T HA -0.196 4.154 4.350 0.000 0.000 0.266 84 T C 1.957 176.813 174.700 0.259 0.000 1.040 84 T CA 1.290 63.553 62.100 0.271 0.000 1.141 84 T CB -0.001 68.948 68.868 0.134 0.000 0.868 84 T HN 0.256 nan 8.240 nan 0.000 0.444 85 K N 0.912 121.404 120.400 0.154 0.000 2.097 85 K HA 0.062 4.383 4.320 0.000 0.000 0.205 85 K C 2.097 178.760 176.600 0.105 0.000 1.050 85 K CA 0.860 57.204 56.287 0.096 0.000 0.938 85 K CB -0.264 32.229 32.500 -0.011 0.000 0.718 85 K HN 0.277 nan 8.250 nan 0.000 0.442 86 L N 0.326 121.651 121.223 0.170 0.000 2.349 86 L HA -0.176 4.164 4.340 0.000 0.000 0.220 86 L C 1.686 178.799 176.870 0.405 0.000 1.130 86 L CA 1.055 56.086 54.840 0.318 0.000 0.791 86 L CB -0.569 41.609 42.059 0.199 0.000 0.918 86 L HN 0.335 nan 8.230 nan 0.000 0.444 87 H N -0.793 118.443 119.070 0.276 0.000 2.543 87 H HA -0.147 4.409 4.556 0.000 0.000 0.286 87 H C 2.385 177.789 175.328 0.128 0.000 1.037 87 H CA 1.295 57.389 56.048 0.077 0.000 1.250 87 H CB -0.101 29.686 29.762 0.041 0.000 1.373 87 H HN 0.617 nan 8.280 nan 0.000 0.580 88 C N -1.188 118.298 119.300 0.311 0.000 2.419 88 C HA -0.143 4.317 4.460 0.000 0.000 0.281 88 C C 2.356 177.601 174.990 0.426 0.000 1.336 88 C CA -0.156 59.050 59.018 0.315 0.000 1.770 88 C CB -1.144 26.691 27.740 0.158 0.000 1.929 88 C HN 0.666 nan 8.230 nan 0.000 0.509 89 W N 1.561 123.079 121.300 0.363 0.000 2.595 89 W HA 0.081 4.741 4.660 0.000 0.000 0.257 89 W C 2.116 178.715 176.519 0.134 0.000 1.267 89 W CA 1.038 58.615 57.345 0.387 0.000 1.300 89 W CB -0.378 29.296 29.460 0.358 0.000 1.120 89 W HN 0.400 nan 8.180 nan 0.000 0.618 90 S N 0.349 116.142 115.700 0.154 0.000 2.593 90 S HA 0.110 4.580 4.470 0.000 0.000 0.217 90 S C 0.980 175.630 174.600 0.083 0.000 0.966 90 S CA 0.076 58.277 58.200 0.003 0.000 0.914 90 S CB -0.173 62.899 63.200 -0.213 0.000 0.776 90 S HN 0.032 nan 8.310 nan 0.000 0.523 91 L N 3.178 124.494 121.223 0.154 0.000 2.533 91 L HA 0.102 4.442 4.340 0.000 0.000 0.239 91 L C 1.631 178.583 176.870 0.137 0.000 1.376 91 L CA -0.167 54.780 54.840 0.178 0.000 1.240 91 L CB -0.817 41.432 42.059 0.318 0.000 1.487 91 L HN 0.285 nan 8.230 nan 0.000 0.419 92 T N -3.448 111.142 114.554 0.060 0.000 3.139 92 T HA -0.169 4.181 4.350 0.000 0.000 0.267 92 T C 1.596 176.259 174.700 -0.061 0.000 1.164 92 T CA 0.433 62.547 62.100 0.023 0.000 1.075 92 T CB -0.112 68.772 68.868 0.028 0.000 0.904 92 T HN 0.611 nan 8.240 nan 0.000 0.540 93 Q N 0.018 119.713 119.800 -0.176 0.000 2.515 93 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 93 Q C -0.482 175.184 176.000 -0.558 0.000 0.970 93 Q CA 0.417 55.996 55.803 -0.372 0.000 0.941 93 Q CB -0.592 27.847 28.738 -0.497 0.000 0.998 93 Q HN 0.699 nan 8.270 nan 0.000 0.518 94 Y N 0.318 120.597 120.300 -0.034 0.000 2.468 94 Y HA 0.207 4.757 4.550 0.000 0.000 0.342 94 Y C 1.389 177.245 175.900 -0.073 0.000 1.021 94 Y CA -0.366 57.699 58.100 -0.058 0.000 1.079 94 Y CB 2.043 40.460 38.460 -0.072 0.000 1.226 94 Y HN 0.043 nan 8.280 nan 0.000 0.460 95 S N 0.790 116.540 115.700 0.084 0.000 2.439 95 S HA 0.120 4.590 4.470 0.000 0.000 0.224 95 S C 0.242 174.841 174.600 -0.003 0.000 1.029 95 S CA 0.280 58.496 58.200 0.027 0.000 0.946 95 S CB 0.301 63.512 63.200 0.019 0.000 0.797 95 S HN 0.633 nan 8.310 nan 0.000 0.504 96 K N -0.411 119.989 120.400 0.001 0.000 2.557 96 K HA 0.563 4.883 4.320 0.000 0.000 0.257 96 K C -2.037 174.563 176.600 -0.002 0.000 0.933 96 K CA -0.745 55.518 56.287 -0.040 0.000 0.820 96 K CB 1.747 34.291 32.500 0.073 0.000 1.330 96 K HN 0.332 nan 8.250 nan 0.000 0.432 97 C N 1.665 120.841 119.300 -0.208 0.000 2.971 97 C HA 0.660 5.120 4.460 0.000 0.000 0.310 97 C C -0.775 174.133 174.990 -0.137 0.000 1.285 97 C CA -0.864 58.085 59.018 -0.114 0.000 1.593 97 C CB 1.595 29.228 27.740 -0.179 0.000 2.076 97 C HN 0.533 nan 8.230 nan 0.000 0.472 98 V N 1.623 121.306 119.914 -0.386 0.000 2.378 98 V HA 0.390 4.510 4.120 0.000 0.000 0.288 98 V C -0.633 175.237 176.094 -0.374 0.000 1.016 98 V CA -0.153 61.834 62.300 -0.522 0.000 0.840 98 V CB 1.113 32.355 31.823 -0.969 0.000 0.994 98 V HN 0.730 nan 8.190 nan 0.000 0.431 99 F N 6.159 125.706 119.950 -0.673 0.000 2.379 99 F HA 0.751 5.278 4.527 0.000 0.000 0.332 99 F C 0.056 175.506 175.800 -0.583 0.000 1.096 99 F CA -0.361 57.183 58.000 -0.761 0.000 1.105 99 F CB 1.241 39.336 39.000 -1.509 0.000 1.189 99 F HN 0.354 nan 8.300 nan 0.000 0.515 100 M N 5.125 124.215 119.600 -0.849 0.000 2.238 100 M HA 0.192 4.672 4.480 0.000 0.000 0.278 100 M C -1.358 174.710 176.300 -0.386 0.000 1.040 100 M CA -0.862 54.199 55.300 -0.399 0.000 0.969 100 M CB 1.741 34.229 32.600 -0.187 0.000 1.694 100 M HN 0.433 nan 8.290 nan 0.000 0.472 101 D N 1.628 121.984 120.400 -0.072 0.000 2.400 101 D HA 0.122 4.762 4.640 0.000 0.000 0.238 101 D C 0.965 177.346 176.300 0.135 0.000 1.157 101 D CA 0.271 54.340 54.000 0.115 0.000 0.889 101 D CB 1.209 42.152 40.800 0.239 0.000 1.199 101 D HN 0.786 nan 8.370 nan 0.000 0.436 102 A N 1.889 124.853 122.820 0.241 0.000 2.125 102 A HA -0.171 4.149 4.320 0.000 0.000 0.219 102 A C 0.867 178.712 177.584 0.435 0.000 1.156 102 A CA 1.113 53.329 52.037 0.300 0.000 0.671 102 A CB -0.216 18.981 19.000 0.328 0.000 0.794 102 A HN 0.542 nan 8.150 nan 0.000 0.459 103 D N 0.199 120.876 120.400 0.463 0.000 2.706 103 D HA 0.131 4.771 4.640 0.000 0.000 0.236 103 D C 0.429 176.985 176.300 0.426 0.000 1.231 103 D CA 0.461 54.715 54.000 0.423 0.000 0.828 103 D CB -0.889 40.079 40.800 0.279 0.000 1.015 103 D HN 0.340 nan 8.370 nan 0.000 0.484 104 T N -2.797 111.967 114.554 0.349 0.000 2.926 104 T HA 0.691 5.041 4.350 0.000 0.000 0.289 104 T C -0.428 174.430 174.700 0.263 0.000 1.054 104 T CA -1.084 61.147 62.100 0.218 0.000 1.015 104 T CB 2.223 71.111 68.868 0.034 0.000 1.167 104 T HN 0.142 nan 8.240 nan 0.000 0.526 105 L N 1.144 122.448 121.223 0.136 0.000 2.493 105 L HA 0.609 4.949 4.340 0.000 0.000 0.265 105 L C -1.519 175.355 176.870 0.005 0.000 0.954 105 L CA -1.071 53.866 54.840 0.162 0.000 0.844 105 L CB 2.182 44.462 42.059 0.368 0.000 1.302 105 L HN 0.634 nan 8.230 nan 0.000 0.405 106 V N 5.650 125.557 119.914 -0.013 0.000 2.432 106 V HA 0.189 4.309 4.120 0.000 0.000 0.275 106 V C 0.511 176.528 176.094 -0.129 0.000 1.043 106 V CA -0.326 61.914 62.300 -0.100 0.000 0.925 106 V CB 1.553 33.301 31.823 -0.125 0.000 0.985 106 V HN 0.621 nan 8.190 nan 0.000 0.466 107 L N 4.456 125.533 121.223 -0.243 0.000 2.640 107 L HA 0.630 4.970 4.340 0.000 0.000 0.230 107 L C 0.698 177.183 176.870 -0.643 0.000 1.123 107 L CA 0.606 55.307 54.840 -0.232 0.000 0.900 107 L CB -0.201 41.821 42.059 -0.061 0.000 1.146 107 L HN 0.823 nan 8.230 nan 0.000 0.484 108 A N -1.073 121.218 122.820 -0.881 0.000 2.586 108 A HA 0.442 4.762 4.320 0.000 0.000 0.291 108 A C -0.866 176.462 177.584 -0.426 0.000 1.062 108 A CA -0.761 50.836 52.037 -0.734 0.000 0.666 108 A CB 0.366 19.196 19.000 -0.282 0.000 1.281 108 A HN 0.016 nan 8.150 nan 0.000 0.421 109 N N 0.096 118.712 118.700 -0.140 0.000 2.447 109 N HA 0.286 5.026 4.740 0.000 0.000 0.263 109 N C 0.493 176.028 175.510 0.043 0.000 1.226 109 N CA 0.786 53.840 53.050 0.007 0.000 0.906 109 N CB 0.080 38.610 38.487 0.071 0.000 1.060 109 N HN 0.710 nan 8.380 nan 0.000 0.468 110 I N -0.974 119.670 120.570 0.123 0.000 3.817 110 I HA 0.355 4.525 4.170 0.000 0.000 0.325 110 I C 0.029 176.331 176.117 0.309 0.000 1.550 110 I CA -0.418 61.028 61.300 0.242 0.000 1.100 110 I CB 0.466 38.629 38.000 0.272 0.000 1.216 110 I HN 0.301 nan 8.210 nan 0.000 0.481 111 D N 2.974 123.568 120.400 0.323 0.000 2.265 111 D HA -0.200 4.440 4.640 0.000 0.000 0.208 111 D C 1.540 178.043 176.300 0.339 0.000 0.977 111 D CA 1.701 55.958 54.000 0.428 0.000 0.871 111 D CB -0.009 40.982 40.800 0.319 0.000 0.925 111 D HN 0.672 nan 8.370 nan 0.000 0.485 112 D N 0.269 120.796 120.400 0.210 0.000 2.378 112 D HA -0.128 4.512 4.640 0.000 0.000 0.227 112 D C 2.020 178.340 176.300 0.033 0.000 1.012 112 D CA 0.042 54.126 54.000 0.139 0.000 0.905 112 D CB -0.408 40.468 40.800 0.127 0.000 0.895 112 D HN 0.291 nan 8.370 nan 0.000 0.532 113 L N -0.687 120.494 121.223 -0.069 0.000 2.376 113 L HA -0.015 4.325 4.340 0.000 0.000 0.219 113 L C 1.627 178.294 176.870 -0.338 0.000 1.133 113 L CA 0.460 55.118 54.840 -0.303 0.000 0.816 113 L CB -0.389 41.411 42.059 -0.431 0.000 0.933 113 L HN -0.083 nan 8.230 nan 0.000 0.449 114 F N 0.046 119.941 119.950 -0.091 0.000 2.771 114 F HA -0.089 4.438 4.527 0.000 0.000 0.299 114 F C 2.049 177.816 175.800 -0.055 0.000 1.177 114 F CA 0.574 58.519 58.000 -0.092 0.000 1.450 114 F CB -0.186 38.763 39.000 -0.085 0.000 1.114 114 F HN 0.121 nan 8.300 nan 0.000 0.587 115 E N -0.322 119.916 120.200 0.064 0.000 2.442 115 E HA 0.015 4.365 4.350 0.000 0.000 0.195 115 E C 0.843 177.451 176.600 0.013 0.000 1.030 115 E CA 0.037 56.464 56.400 0.046 0.000 0.869 115 E CB 0.326 30.046 29.700 0.033 0.000 0.857 115 E HN 0.233 nan 8.360 nan 0.000 0.505 116 R N 1.118 121.601 120.500 -0.027 0.000 2.553 116 R HA 0.359 4.699 4.340 0.000 0.000 0.263 116 R C 0.158 176.460 176.300 0.004 0.000 1.066 116 R CA -0.113 55.973 56.100 -0.023 0.000 1.135 116 R CB 0.646 30.907 30.300 -0.065 0.000 1.148 116 R HN 0.048 nan 8.270 nan 0.000 0.558 117 E N 0.388 120.605 120.200 0.029 0.000 2.299 117 E HA 0.154 4.504 4.350 0.000 0.000 0.260 117 E C -0.952 175.696 176.600 0.081 0.000 0.944 117 E CA -1.116 55.319 56.400 0.059 0.000 0.815 117 E CB 0.847 30.591 29.700 0.073 0.000 1.252 117 E HN 0.304 nan 8.360 nan 0.000 0.418 118 E N 1.692 121.969 120.200 0.128 0.000 3.601 118 E HA -0.188 4.162 4.350 0.000 0.000 0.255 118 E C -0.519 176.155 176.600 0.122 0.000 0.855 118 E CA 0.319 56.833 56.400 0.191 0.000 0.956 118 E CB -0.226 29.657 29.700 0.305 0.000 0.892 118 E HN 0.479 nan 8.360 nan 0.000 0.575 119 L N 3.287 124.479 121.223 -0.052 0.000 3.634 119 L HA -0.234 4.106 4.340 0.000 0.000 0.647 119 L C -1.023 175.738 176.870 -0.181 0.000 1.199 119 L CA 1.060 55.694 54.840 -0.344 0.000 1.027 119 L CB -1.835 39.785 42.059 -0.732 0.000 1.511 119 L HN 0.521 nan 8.230 nan 0.000 0.855 120 S N 0.887 116.507 115.700 -0.134 0.000 2.473 120 S HA 0.932 5.402 4.470 0.000 0.000 0.307 120 S C 0.284 174.800 174.600 -0.140 0.000 1.094 120 S CA 0.111 58.293 58.200 -0.030 0.000 1.070 120 S CB 2.083 65.278 63.200 -0.008 0.000 1.019 120 S HN 0.883 nan 8.310 nan 0.000 0.480 121 A N 1.837 124.567 122.820 -0.150 0.000 2.568 121 A HA 0.945 5.265 4.320 0.000 0.000 0.291 121 A C -0.921 176.652 177.584 -0.018 0.000 1.159 121 A CA -0.650 51.274 52.037 -0.189 0.000 0.679 121 A CB 0.617 19.338 19.000 -0.464 0.000 1.285 121 A HN 0.981 nan 8.150 nan 0.000 0.428 122 A N 0.511 123.358 122.820 0.044 0.000 2.256 122 A HA 0.895 5.215 4.320 0.000 0.000 0.318 122 A C -2.602 175.076 177.584 0.156 0.000 1.103 122 A CA -1.812 50.348 52.037 0.205 0.000 0.860 122 A CB 0.279 19.439 19.000 0.265 0.000 1.182 122 A HN 0.582 nan 8.150 nan 0.000 0.501 123 P HA 0.205 nan 4.420 nan 0.000 0.276 123 P C -1.159 176.289 177.300 0.248 0.000 1.244 123 P CA -0.099 63.169 63.100 0.279 0.000 0.801 123 P CB 0.754 32.675 31.700 0.369 0.000 1.006 124 D N 1.357 121.868 120.400 0.186 0.000 2.249 124 D HA 0.236 4.876 4.640 0.000 0.000 0.246 124 D C -1.617 174.783 176.300 0.167 0.000 1.114 124 D CA -2.452 51.664 54.000 0.194 0.000 0.854 124 D CB 0.692 41.582 40.800 0.150 0.000 1.132 124 D HN 0.062 nan 8.370 nan 0.000 0.461 125 P HA -0.025 nan 4.420 nan 0.000 0.221 125 P C 1.037 178.390 177.300 0.088 0.000 1.145 125 P CA 0.815 63.967 63.100 0.087 0.000 0.795 125 P CB 0.296 32.084 31.700 0.147 0.000 0.775 126 G N -1.576 107.304 108.800 0.133 0.000 2.616 126 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 126 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 126 G C -0.203 174.835 174.900 0.230 0.000 1.284 126 G CA 0.054 45.252 45.100 0.163 0.000 0.823 126 G HN 0.258 nan 8.290 nan 0.000 0.569 127 W N 3.323 124.651 121.300 0.047 0.000 2.374 127 W HA 0.380 5.040 4.660 0.000 0.000 0.302 127 W C -1.873 174.694 176.519 0.080 0.000 0.942 127 W CA -2.290 55.084 57.345 0.048 0.000 1.666 127 W CB 1.247 30.729 29.460 0.037 0.000 1.593 127 W HN 0.194 nan 8.180 nan 0.000 0.412 128 P HA -0.207 nan 4.420 nan 0.000 0.228 128 P C 0.443 177.900 177.300 0.261 0.000 1.143 128 P CA 1.370 64.551 63.100 0.135 0.000 0.771 128 P CB 0.289 32.002 31.700 0.021 0.000 0.764 129 D N -1.356 119.218 120.400 0.291 0.000 2.368 129 D HA 0.107 4.747 4.640 0.000 0.000 0.218 129 D C 0.018 176.678 176.300 0.601 0.000 1.112 129 D CA 0.022 54.281 54.000 0.432 0.000 0.834 129 D CB -0.062 40.911 40.800 0.288 0.000 0.953 129 D HN 0.137 nan 8.370 nan 0.000 0.505 130 C N 0.733 120.326 119.300 0.488 0.000 2.561 130 C HA 0.588 5.048 4.460 0.000 0.000 0.319 130 C C -0.284 174.650 174.990 -0.094 0.000 1.198 130 C CA -1.138 58.000 59.018 0.200 0.000 1.665 130 C CB 0.414 28.249 27.740 0.159 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.197 120.862 119.950 -0.475 0.000 2.397 131 F HA 0.454 4.981 4.527 0.000 0.000 0.331 131 F C 0.168 175.778 175.800 -0.316 0.000 1.090 131 F CA -0.962 56.551 58.000 -0.812 0.000 1.065 131 F CB 0.430 38.516 39.000 -1.524 0.000 1.184 131 F HN 0.576 nan 8.300 nan 0.000 0.499 132 N N 1.730 120.444 118.700 0.024 0.000 2.411 132 N HA 0.005 4.745 4.740 0.000 0.000 0.259 132 N C 0.486 176.108 175.510 0.188 0.000 1.103 132 N CA 0.103 53.209 53.050 0.093 0.000 0.954 132 N CB 0.962 39.552 38.487 0.171 0.000 1.085 132 N HN 0.882 nan 8.380 nan 0.000 0.485 133 S N 2.131 117.929 115.700 0.163 0.000 2.881 133 S HA 0.016 4.486 4.470 0.000 0.000 0.228 133 S C 1.508 176.287 174.600 0.298 0.000 0.965 133 S CA 0.007 58.390 58.200 0.305 0.000 0.998 133 S CB -0.128 63.166 63.200 0.158 0.000 0.795 133 S HN 0.638 nan 8.310 nan 0.000 0.518 134 G N 0.466 109.337 108.800 0.118 0.000 2.430 134 G HA2 0.251 4.211 3.960 0.000 0.000 0.216 134 G HA3 0.251 4.211 3.960 0.000 0.000 0.216 134 G C 0.173 174.986 174.900 -0.145 0.000 1.146 134 G CA 0.412 45.418 45.100 -0.157 0.000 0.793 134 G HN 0.529 nan 8.290 nan 0.000 0.537 135 V N 0.859 120.738 119.914 -0.058 0.000 2.610 135 V HA 0.571 4.691 4.120 0.000 0.000 0.298 135 V C -1.320 174.754 176.094 -0.033 0.000 1.067 135 V CA -0.854 61.374 62.300 -0.121 0.000 0.894 135 V CB 1.331 33.091 31.823 -0.105 0.000 1.015 135 V HN 0.353 nan 8.190 nan 0.000 0.432 136 F N 3.456 123.329 119.950 -0.128 0.000 2.631 136 F HA 0.931 5.458 4.527 0.000 0.000 0.308 136 F C -1.145 174.516 175.800 -0.232 0.000 1.097 136 F CA -1.403 56.458 58.000 -0.233 0.000 0.952 136 F CB 1.599 40.406 39.000 -0.321 0.000 1.307 136 F HN 0.130 nan 8.300 nan 0.000 0.450 137 V N 3.363 123.292 119.914 0.025 0.000 2.398 137 V HA 0.590 4.710 4.120 0.000 0.000 0.286 137 V C -0.732 175.467 176.094 0.176 0.000 1.026 137 V CA -0.710 61.578 62.300 -0.021 0.000 0.868 137 V CB 0.788 32.515 31.823 -0.160 0.000 0.982 137 V HN 0.949 nan 8.190 nan 0.000 0.443 138 Y N 2.257 122.489 120.300 -0.113 0.000 2.677 138 Y HA 0.814 5.364 4.550 0.000 0.000 0.334 138 Y C -0.806 175.067 175.900 -0.044 0.000 1.154 138 Y CA -1.508 56.545 58.100 -0.078 0.000 1.070 138 Y CB 2.001 40.294 38.460 -0.277 0.000 1.294 138 Y HN 0.388 nan 8.280 nan 0.000 0.475 139 Q N 3.516 123.277 119.800 -0.065 0.000 2.368 139 Q HA 0.411 4.751 4.340 0.000 0.000 0.263 139 Q C -2.713 173.244 176.000 -0.073 0.000 1.009 139 Q CA -2.497 53.241 55.803 -0.109 0.000 0.818 139 Q CB 1.919 30.713 28.738 0.093 0.000 1.239 139 Q HN 0.358 nan 8.270 nan 0.000 0.464 140 P HA -0.053 nan 4.420 nan 0.000 0.265 140 P C -0.762 176.664 177.300 0.209 0.000 1.193 140 P CA 0.185 63.279 63.100 -0.010 0.000 0.765 140 P CB 1.009 32.672 31.700 -0.062 0.000 0.823 141 S N 2.237 118.164 115.700 0.379 0.000 2.605 141 S HA 0.091 4.561 4.470 0.000 0.000 0.279 141 S C 0.480 175.242 174.600 0.269 0.000 1.166 141 S CA -0.700 57.664 58.200 0.274 0.000 0.975 141 S CB 1.068 64.425 63.200 0.262 0.000 1.111 141 S HN 0.178 nan 8.310 nan 0.000 0.465 142 V N 5.141 125.172 119.914 0.194 0.000 2.469 142 V HA -0.111 4.009 4.120 0.000 0.000 0.251 142 V C 1.838 178.051 176.094 0.198 0.000 1.064 142 V CA 2.741 65.164 62.300 0.204 0.000 1.066 142 V CB -0.510 31.397 31.823 0.141 0.000 0.667 142 V HN 0.930 nan 8.190 nan 0.000 0.461 143 E N -0.436 119.844 120.200 0.134 0.000 2.016 143 E HA -0.163 4.187 4.350 0.000 0.000 0.190 143 E C 2.201 178.820 176.600 0.032 0.000 0.985 143 E CA 1.687 58.134 56.400 0.079 0.000 0.802 143 E CB -0.609 29.130 29.700 0.065 0.000 0.762 143 E HN 0.556 nan 8.360 nan 0.000 0.448 144 T N 0.908 115.480 114.554 0.030 0.000 2.721 144 T HA -0.248 4.102 4.350 0.000 0.000 0.268 144 T C 1.591 176.103 174.700 -0.313 0.000 1.038 144 T CA 1.628 63.639 62.100 -0.148 0.000 1.145 144 T CB -0.458 68.340 68.868 -0.117 0.000 0.858 144 T HN 0.246 nan 8.240 nan 0.000 0.459 145 Y N 2.699 122.875 120.300 -0.208 0.000 2.114 145 Y HA -0.130 4.420 4.550 0.000 0.000 0.284 145 Y C 2.279 178.075 175.900 -0.174 0.000 1.143 145 Y CA 1.228 59.216 58.100 -0.186 0.000 1.135 145 Y CB -0.610 37.854 38.460 0.006 0.000 0.980 145 Y HN 0.135 nan 8.280 nan 0.000 0.499 146 N N 0.219 118.814 118.700 -0.175 0.000 2.223 146 N HA -0.180 4.560 4.740 0.000 0.000 0.185 146 N C 1.737 177.131 175.510 -0.194 0.000 1.016 146 N CA 1.326 54.242 53.050 -0.222 0.000 0.863 146 N CB -0.262 38.206 38.487 -0.033 0.000 0.983 146 N HN 0.565 nan 8.380 nan 0.000 0.429 147 Q N 1.005 120.707 119.800 -0.163 0.000 2.002 147 Q HA -0.104 4.236 4.340 0.000 0.000 0.204 147 Q C 2.447 178.386 176.000 -0.102 0.000 0.988 147 Q CA 1.040 56.799 55.803 -0.073 0.000 0.843 147 Q CB -0.600 28.137 28.738 -0.003 0.000 0.908 147 Q HN 0.408 nan 8.270 nan 0.000 0.420 148 L N 0.205 121.167 121.223 -0.434 0.000 2.012 148 L HA -0.242 4.098 4.340 0.000 0.000 0.210 148 L C 2.505 179.200 176.870 -0.292 0.000 1.073 148 L CA 0.632 55.180 54.840 -0.486 0.000 0.748 148 L CB -0.626 40.986 42.059 -0.746 0.000 0.891 148 L HN 0.188 nan 8.230 nan 0.000 0.431 149 L N -0.456 120.524 121.223 -0.405 0.000 2.021 149 L HA -0.314 4.026 4.340 0.000 0.000 0.215 149 L C 2.729 179.505 176.870 -0.156 0.000 1.074 149 L CA 1.953 56.586 54.840 -0.345 0.000 0.760 149 L CB -1.119 40.645 42.059 -0.491 0.000 0.889 149 L HN 0.361 nan 8.230 nan 0.000 0.433 150 H N -0.781 118.181 119.070 -0.180 0.000 2.290 150 H HA -0.126 4.430 4.556 0.000 0.000 0.298 150 H C 2.209 177.489 175.328 -0.080 0.000 1.087 150 H CA 2.314 58.298 56.048 -0.106 0.000 1.291 150 H CB -0.135 29.579 29.762 -0.079 0.000 1.369 150 H HN 0.170 nan 8.280 nan 0.000 0.492 151 V N 1.716 121.748 119.914 0.196 0.000 2.282 151 V HA -0.333 3.787 4.120 0.000 0.000 0.249 151 V C 3.145 179.247 176.094 0.015 0.000 1.057 151 V CA 1.945 64.327 62.300 0.135 0.000 1.032 151 V CB -1.461 30.450 31.823 0.147 0.000 0.645 151 V HN 0.617 nan 8.190 nan 0.000 0.447 152 A N -0.466 122.327 122.820 -0.045 0.000 1.873 152 A HA -0.297 4.023 4.320 0.000 0.000 0.218 152 A C 2.581 180.113 177.584 -0.088 0.000 1.193 152 A CA 2.609 54.599 52.037 -0.077 0.000 0.629 152 A CB -1.045 17.889 19.000 -0.111 0.000 0.826 152 A HN 0.507 nan 8.150 nan 0.000 0.447 153 S N -0.952 114.674 115.700 -0.124 0.000 2.359 153 S HA -0.229 4.241 4.470 0.000 0.000 0.224 153 S C 2.032 176.546 174.600 -0.144 0.000 1.035 153 S CA 1.998 60.108 58.200 -0.150 0.000 1.018 153 S CB -0.308 62.763 63.200 -0.215 0.000 0.876 153 S HN 0.618 nan 8.310 nan 0.000 0.448 154 E N 0.506 120.611 120.200 -0.157 0.000 2.028 154 E HA -0.088 4.262 4.350 0.000 0.000 0.190 154 E C 2.089 178.662 176.600 -0.046 0.000 0.984 154 E CA 1.592 57.930 56.400 -0.103 0.000 0.800 154 E CB 0.017 29.688 29.700 -0.048 0.000 0.758 154 E HN 0.822 nan 8.360 nan 0.000 0.448 155 Q N -1.514 118.272 119.800 -0.024 0.000 2.164 155 Q HA 0.326 4.666 4.340 0.000 0.000 0.226 155 Q C 0.871 176.864 176.000 -0.013 0.000 0.813 155 Q CA 0.066 55.863 55.803 -0.010 0.000 0.978 155 Q CB 1.271 30.015 28.738 0.010 0.000 1.149 155 Q HN 0.192 nan 8.270 nan 0.000 0.489 156 G N 2.149 110.930 108.800 -0.031 0.000 2.692 156 G HA2 -0.315 3.645 3.960 0.000 0.000 0.248 156 G HA3 -0.315 3.645 3.960 0.000 0.000 0.248 156 G C -0.517 174.355 174.900 -0.046 0.000 1.340 156 G CA 0.000 45.074 45.100 -0.043 0.000 0.896 156 G HN 0.342 nan 8.290 nan 0.000 0.570 157 S N -0.482 115.172 115.700 -0.076 0.000 2.462 157 S HA 0.571 5.041 4.470 0.000 0.000 0.294 157 S C 1.179 175.717 174.600 -0.105 0.000 1.144 157 S CA 0.415 58.526 58.200 -0.150 0.000 1.088 157 S CB 0.480 63.559 63.200 -0.201 0.000 1.009 157 S HN 1.593 nan 8.310 nan 0.000 0.484 158 F N 3.468 123.374 119.950 -0.073 0.000 2.641 158 F HA 0.236 4.763 4.527 0.000 0.000 0.298 158 F C 0.947 176.694 175.800 -0.088 0.000 1.146 158 F CA 0.477 58.425 58.000 -0.086 0.000 1.464 158 F CB -0.201 38.734 39.000 -0.109 0.000 1.101 158 F HN 0.569 nan 8.300 nan 0.000 0.585 159 D N -1.468 118.791 120.400 -0.235 0.000 2.594 159 D HA 0.182 4.822 4.640 0.000 0.000 0.256 159 D C 1.636 177.859 176.300 -0.127 0.000 1.393 159 D CA 0.185 54.109 54.000 -0.128 0.000 0.797 159 D CB -0.197 40.481 40.800 -0.203 0.000 1.110 159 D HN 0.330 nan 8.370 nan 0.000 0.495 160 G N -0.262 108.465 108.800 -0.122 0.000 2.196 160 G HA2 -0.197 3.763 3.960 0.000 0.000 0.268 160 G HA3 -0.197 3.763 3.960 0.000 0.000 0.268 160 G C 0.657 175.499 174.900 -0.097 0.000 0.975 160 G CA 0.509 45.557 45.100 -0.087 0.000 0.648 160 G HN 0.880 nan 8.290 nan 0.000 0.538 161 G N -0.765 107.949 108.800 -0.144 0.000 3.016 161 G HA2 0.577 4.537 3.960 0.000 0.000 0.270 161 G HA3 0.577 4.537 3.960 0.000 0.000 0.270 161 G C 0.673 175.483 174.900 -0.149 0.000 1.352 161 G CA 0.658 45.688 45.100 -0.117 0.000 1.060 161 G HN 0.312 nan 8.290 nan 0.000 0.538 162 D N -1.269 119.069 120.400 -0.103 0.000 2.234 162 D HA -0.165 4.475 4.640 0.000 0.000 0.205 162 D C 1.765 177.971 176.300 -0.158 0.000 0.962 162 D CA 0.733 54.672 54.000 -0.102 0.000 0.855 162 D CB -0.045 40.730 40.800 -0.042 0.000 0.951 162 D HN 0.509 nan 8.370 nan 0.000 0.500 163 Q N 0.911 120.603 119.800 -0.179 0.000 2.170 163 Q HA -0.073 4.267 4.340 0.000 0.000 0.203 163 Q C 2.181 177.906 176.000 -0.458 0.000 0.976 163 Q CA 1.667 57.310 55.803 -0.267 0.000 0.858 163 Q CB -0.244 28.374 28.738 -0.199 0.000 0.907 163 Q HN 0.400 nan 8.270 nan 0.000 0.433 164 G N 0.827 109.263 108.800 -0.606 0.000 2.403 164 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 164 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 164 G C 1.279 175.816 174.900 -0.605 0.000 1.154 164 G CA 0.617 45.020 45.100 -1.161 0.000 0.784 164 G HN 0.353 nan 8.290 nan 0.000 0.538 165 L N 0.659 121.683 121.223 -0.332 0.000 1.988 165 L HA 0.181 4.521 4.340 0.000 0.000 0.207 165 L C 2.643 179.487 176.870 -0.043 0.000 1.071 165 L CA 1.357 56.110 54.840 -0.145 0.000 0.744 165 L CB -0.639 41.345 42.059 -0.124 0.000 0.893 165 L HN 0.160 nan 8.230 nan 0.000 0.433 166 L N 0.045 121.233 121.223 -0.058 0.000 2.263 166 L HA -0.219 4.121 4.340 0.000 0.000 0.216 166 L C 2.068 179.088 176.870 0.250 0.000 1.111 166 L CA 0.964 55.882 54.840 0.129 0.000 0.773 166 L CB -0.701 41.382 42.059 0.040 0.000 0.906 166 L HN 0.472 nan 8.230 nan 0.000 0.439 167 N N -1.140 117.507 118.700 -0.089 0.000 2.409 167 N HA -0.045 4.695 4.740 0.000 0.000 0.174 167 N C 1.699 177.323 175.510 0.190 0.000 1.037 167 N CA 1.028 54.022 53.050 -0.094 0.000 0.898 167 N CB 0.349 38.671 38.487 -0.275 0.000 1.010 167 N HN 0.214 nan 8.380 nan 0.000 0.445 168 T N 0.379 115.040 114.554 0.179 0.000 2.904 168 T HA -0.022 4.329 4.350 0.000 0.000 0.267 168 T C 1.486 176.262 174.700 0.126 0.000 1.059 168 T CA 0.512 62.716 62.100 0.173 0.000 1.137 168 T CB -0.066 68.891 68.868 0.149 0.000 0.879 168 T HN 0.141 nan 8.240 nan 0.000 0.467 169 F N 1.406 121.361 119.950 0.008 0.000 2.049 169 F HA 0.217 4.744 4.527 0.000 0.000 0.288 169 F C 0.317 176.034 175.800 -0.139 0.000 1.141 169 F CA 0.457 58.367 58.000 -0.150 0.000 1.165 169 F CB -0.236 38.579 39.000 -0.307 0.000 1.012 169 F HN 0.006 nan 8.300 nan 0.000 0.475 170 F N 2.800 123.040 119.950 0.484 0.000 2.662 170 F HA 0.111 4.638 4.527 0.000 0.000 0.365 170 F C 1.177 177.196 175.800 0.364 0.000 1.222 170 F CA -0.142 58.091 58.000 0.390 0.000 1.315 170 F CB -1.325 37.923 39.000 0.414 0.000 1.711 170 F HN 0.224 nan 8.300 nan 0.000 0.651 171 N N -1.586 117.287 118.700 0.288 0.000 2.362 171 N HA -0.027 4.713 4.740 0.000 0.000 0.211 171 N C 0.507 176.172 175.510 0.258 0.000 1.170 171 N CA 0.073 53.284 53.050 0.268 0.000 0.828 171 N CB 0.110 38.673 38.487 0.126 0.000 1.034 171 N HN 0.208 nan 8.380 nan 0.000 0.475 172 S N -0.739 115.143 115.700 0.303 0.000 2.540 172 S HA 0.012 4.482 4.470 0.000 0.000 0.222 172 S C 0.872 175.642 174.600 0.284 0.000 1.008 172 S CA -0.812 57.525 58.200 0.227 0.000 0.939 172 S CB -0.263 63.032 63.200 0.158 0.000 0.865 172 S HN 0.563 nan 8.310 nan 0.000 0.499 173 W N 3.441 124.893 121.300 0.253 0.000 2.321 173 W HA -0.221 4.439 4.660 0.000 0.000 0.306 173 W C 2.243 178.962 176.519 0.333 0.000 1.217 173 W CA 1.791 59.294 57.345 0.263 0.000 1.257 173 W CB -0.459 29.179 29.460 0.296 0.000 1.145 173 W HN 0.277 nan 8.180 nan 0.000 0.509 174 A N -0.708 122.284 122.820 0.286 0.000 1.969 174 A HA -0.151 4.169 4.320 0.000 0.000 0.218 174 A C 1.846 179.402 177.584 -0.047 0.000 1.169 174 A CA 2.390 54.452 52.037 0.042 0.000 0.635 174 A CB -1.288 17.905 19.000 0.322 0.000 0.810 174 A HN 0.409 nan 8.150 nan 0.000 0.445 175 T N -4.671 109.882 114.554 -0.001 0.000 3.132 175 T HA 0.365 4.715 4.350 0.000 0.000 0.274 175 T C 0.117 174.776 174.700 -0.068 0.000 1.011 175 T CA 0.331 62.406 62.100 -0.041 0.000 0.899 175 T CB 0.169 69.041 68.868 0.007 0.000 1.089 175 T HN 0.094 nan 8.240 nan 0.000 0.543 176 T N 2.503 117.009 114.554 -0.080 0.000 2.952 176 T HA 0.472 4.822 4.350 0.000 0.000 0.305 176 T C -1.481 173.165 174.700 -0.089 0.000 1.064 176 T CA -0.429 61.633 62.100 -0.064 0.000 1.008 176 T CB 1.632 70.504 68.868 0.006 0.000 1.078 176 T HN 0.233 nan 8.240 nan 0.000 0.459 177 D N 1.747 122.095 120.400 -0.088 0.000 3.908 177 D HA -0.142 4.498 4.640 0.000 0.000 0.237 177 D C 0.586 176.806 176.300 -0.134 0.000 1.091 177 D CA 0.033 53.990 54.000 -0.073 0.000 1.147 177 D CB -0.353 40.446 40.800 -0.003 0.000 0.857 177 D HN 0.567 nan 8.370 nan 0.000 0.410 178 I N 3.345 123.793 120.570 -0.203 0.000 2.700 178 I HA -0.149 4.021 4.170 0.000 0.000 0.261 178 I C 2.343 178.401 176.117 -0.100 0.000 1.219 178 I CA 1.258 62.381 61.300 -0.295 0.000 1.463 178 I CB -0.048 37.801 38.000 -0.250 0.000 1.092 178 I HN 0.319 nan 8.210 nan 0.000 0.452 179 R N -0.043 120.434 120.500 -0.037 0.000 2.280 179 R HA -0.029 4.311 4.340 0.000 0.000 0.207 179 R C 1.349 177.686 176.300 0.061 0.000 1.043 179 R CA 0.640 56.748 56.100 0.013 0.000 1.006 179 R CB -0.020 30.285 30.300 0.009 0.000 0.885 179 R HN 0.316 nan 8.270 nan 0.000 0.467 180 K N -0.313 120.148 120.400 0.101 0.000 2.410 180 K HA 0.050 4.370 4.320 0.000 0.000 0.200 180 K C -0.565 176.273 176.600 0.397 0.000 1.023 180 K CA 0.026 56.430 56.287 0.195 0.000 1.149 180 K CB 0.442 33.065 32.500 0.206 0.000 0.859 180 K HN 0.065 nan 8.250 nan 0.000 0.514 181 H N 0.975 120.116 119.070 0.118 0.000 2.746 181 H HA 0.219 4.775 4.556 0.000 0.000 0.269 181 H C -0.412 175.040 175.328 0.206 0.000 1.248 181 H CA -0.459 55.732 56.048 0.239 0.000 1.258 181 H CB 0.070 29.842 29.762 0.017 0.000 1.441 181 H HN -0.031 nan 8.280 nan 0.000 0.508 182 L N 4.579 125.962 121.223 0.267 0.000 2.485 182 L HA 0.138 4.478 4.340 0.000 0.000 0.275 182 L C -1.815 175.210 176.870 0.259 0.000 1.207 182 L CA -1.666 53.249 54.840 0.126 0.000 0.855 182 L CB 0.349 42.419 42.059 0.017 0.000 1.114 182 L HN 0.370 nan 8.230 nan 0.000 0.485 183 P HA -0.032 nan 4.420 nan 0.000 0.271 183 P C 0.449 177.989 177.300 0.401 0.000 1.216 183 P CA -0.015 63.299 63.100 0.357 0.000 0.771 183 P CB 0.391 32.310 31.700 0.365 0.000 0.864 184 F N 4.060 124.107 119.950 0.163 0.000 2.214 184 F HA -0.243 4.284 4.527 0.000 0.000 0.302 184 F C 1.591 177.451 175.800 0.101 0.000 1.063 184 F CA 1.017 59.095 58.000 0.130 0.000 1.319 184 F CB -0.035 39.024 39.000 0.098 0.000 1.046 184 F HN 0.292 nan 8.300 nan 0.000 0.505 185 I N -2.897 117.715 120.570 0.070 0.000 3.456 185 I HA -0.158 4.012 4.170 0.000 0.000 0.291 185 I C 0.895 176.855 176.117 -0.262 0.000 1.307 185 I CA 0.748 61.962 61.300 -0.143 0.000 1.333 185 I CB -0.913 37.011 38.000 -0.128 0.000 1.032 185 I HN 0.090 nan 8.210 nan 0.000 0.506 186 Y N 0.610 120.859 120.300 -0.085 0.000 2.507 186 Y HA 0.202 4.752 4.550 0.000 0.000 0.263 186 Y C 1.857 177.675 175.900 -0.136 0.000 1.093 186 Y CA 0.174 58.222 58.100 -0.086 0.000 1.285 186 Y CB 0.291 38.729 38.460 -0.036 0.000 1.115 186 Y HN 0.250 nan 8.280 nan 0.000 0.533 187 N N 0.366 119.041 118.700 -0.042 0.000 2.240 187 N HA 0.022 4.762 4.740 0.000 0.000 0.240 187 N C -0.574 174.730 175.510 -0.342 0.000 1.277 187 N CA -0.069 52.906 53.050 -0.125 0.000 0.873 187 N CB 0.154 38.638 38.487 -0.006 0.000 1.222 187 N HN 0.092 nan 8.380 nan 0.000 0.507 188 L N 2.696 123.578 121.223 -0.569 0.000 2.769 188 L HA -0.071 4.270 4.340 0.000 0.000 0.293 188 L C 0.316 176.913 176.870 -0.454 0.000 1.224 188 L CA 0.396 54.731 54.840 -0.841 0.000 0.906 188 L CB 0.045 41.749 42.059 -0.591 0.000 1.193 188 L HN 0.271 nan 8.230 nan 0.000 0.488 189 S N 2.501 117.988 115.700 -0.355 0.000 2.508 189 S HA 0.405 4.875 4.470 0.000 0.000 0.284 189 S C 0.853 175.364 174.600 -0.148 0.000 1.192 189 S CA -0.151 57.968 58.200 -0.135 0.000 1.070 189 S CB 1.218 64.438 63.200 0.033 0.000 1.004 189 S HN 0.900 nan 8.310 nan 0.000 0.493 190 S N 3.208 118.787 115.700 -0.202 0.000 2.894 190 S HA 0.028 4.498 4.470 0.000 0.000 0.231 190 S C 1.132 175.590 174.600 -0.236 0.000 0.971 190 S CA 0.409 58.535 58.200 -0.123 0.000 1.005 190 S CB -1.317 61.922 63.200 0.066 0.000 0.799 190 S HN 0.929 nan 8.310 nan 0.000 0.527 191 I N -3.652 116.766 120.570 -0.254 0.000 3.971 191 I HA 0.264 4.434 4.170 0.000 0.000 0.303 191 I C 1.727 177.635 176.117 -0.349 0.000 1.233 191 I CA -0.067 60.937 61.300 -0.493 0.000 1.346 191 I CB -0.319 37.454 38.000 -0.378 0.000 1.273 191 I HN 0.118 nan 8.210 nan 0.000 0.448 192 S N 2.393 118.067 115.700 -0.044 0.000 2.474 192 S HA 0.003 4.473 4.470 0.000 0.000 0.235 192 S C 1.800 176.508 174.600 0.179 0.000 0.997 192 S CA 1.471 59.760 58.200 0.147 0.000 0.949 192 S CB -0.553 62.876 63.200 0.380 0.000 0.766 192 S HN 0.659 nan 8.310 nan 0.000 0.517 193 I N -0.503 120.082 120.570 0.025 0.000 3.334 193 I HA 0.065 4.235 4.170 0.000 0.000 0.282 193 I C 1.225 177.299 176.117 -0.073 0.000 1.313 193 I CA 0.649 61.821 61.300 -0.214 0.000 1.396 193 I CB -1.077 36.571 38.000 -0.588 0.000 1.054 193 I HN 0.526 nan 8.210 nan 0.000 0.495 194 Y N -2.714 117.577 120.300 -0.015 0.000 2.491 194 Y HA 0.348 4.898 4.550 0.000 0.000 0.276 194 Y C 1.800 177.747 175.900 0.079 0.000 1.041 194 Y CA 0.281 58.390 58.100 0.015 0.000 1.191 194 Y CB -0.369 38.063 38.460 -0.047 0.000 1.365 194 Y HN 0.002 nan 8.280 nan 0.000 0.566 195 S N 0.658 116.508 115.700 0.251 0.000 2.329 195 S HA -0.114 4.356 4.470 0.000 0.000 0.215 195 S C 0.803 175.590 174.600 0.311 0.000 1.031 195 S CA 0.903 59.245 58.200 0.237 0.000 0.985 195 S CB -0.602 62.628 63.200 0.051 0.000 0.917 195 S HN 0.609 nan 8.310 nan 0.000 0.441 196 Y N 2.354 122.748 120.300 0.156 0.000 2.883 196 Y HA 0.264 4.814 4.550 0.000 0.000 0.385 196 Y C 1.081 177.108 175.900 0.211 0.000 1.067 196 Y CA -0.860 57.334 58.100 0.156 0.000 1.682 196 Y CB -0.023 38.517 38.460 0.134 0.000 1.606 196 Y HN 0.218 nan 8.280 nan 0.000 0.508 197 L N 2.945 124.391 121.223 0.371 0.000 2.082 197 L HA -0.224 4.116 4.340 0.000 0.000 0.223 197 L C -1.034 175.968 176.870 0.221 0.000 1.086 197 L CA 2.294 57.314 54.840 0.300 0.000 0.793 197 L CB -1.542 40.665 42.059 0.247 0.000 0.896 197 L HN 0.346 nan 8.230 nan 0.000 0.441 198 P HA -0.164 nan 4.420 nan 0.000 0.214 198 P C 1.649 178.854 177.300 -0.158 0.000 1.163 198 P CA 2.164 65.279 63.100 0.026 0.000 0.883 198 P CB -0.213 31.555 31.700 0.113 0.000 0.788 199 A N -1.041 121.506 122.820 -0.455 0.000 1.917 199 A HA -0.246 4.074 4.320 0.000 0.000 0.219 199 A C 2.162 179.736 177.584 -0.016 0.000 1.182 199 A CA 1.774 53.565 52.037 -0.410 0.000 0.633 199 A CB -1.906 16.547 19.000 -0.912 0.000 0.819 199 A HN 0.170 nan 8.150 nan 0.000 0.448 200 F N 0.925 120.870 119.950 -0.008 0.000 2.075 200 F HA -0.146 4.381 4.527 0.000 0.000 0.297 200 F C 2.093 177.905 175.800 0.020 0.000 1.113 200 F CA 2.177 60.237 58.000 0.099 0.000 1.218 200 F CB -0.325 38.763 39.000 0.147 0.000 0.984 200 F HN 0.143 nan 8.300 nan 0.000 0.472 201 K N 0.164 120.490 120.400 -0.125 0.000 2.286 201 K HA -0.151 4.169 4.320 0.000 0.000 0.203 201 K C 2.137 178.510 176.600 -0.378 0.000 1.045 201 K CA 1.024 57.169 56.287 -0.238 0.000 0.935 201 K CB -0.452 32.016 32.500 -0.053 0.000 0.737 201 K HN 0.417 nan 8.250 nan 0.000 0.460 202 A N 0.435 122.967 122.820 -0.481 0.000 1.887 202 A HA 0.022 4.342 4.320 0.000 0.000 0.212 202 A C 1.428 178.463 177.584 -0.916 0.000 1.198 202 A CA 0.819 52.366 52.037 -0.817 0.000 0.628 202 A CB -0.098 18.145 19.000 -1.260 0.000 0.847 202 A HN 0.259 nan 8.150 nan 0.000 0.449 203 F N -1.198 118.642 119.950 -0.184 0.000 2.767 203 F HA 0.304 4.831 4.527 0.000 0.000 0.323 203 F C 2.148 177.839 175.800 -0.182 0.000 1.091 203 F CA -0.174 57.745 58.000 -0.134 0.000 1.192 203 F CB -0.406 38.569 39.000 -0.041 0.000 1.056 203 F HN 0.188 nan 8.300 nan 0.000 0.571 204 G N 0.800 109.429 108.800 -0.284 0.000 2.479 204 G HA2 -0.182 3.778 3.960 0.000 0.000 0.220 204 G HA3 -0.182 3.778 3.960 0.000 0.000 0.220 204 G C 1.837 176.603 174.900 -0.224 0.000 1.115 204 G CA 1.011 45.847 45.100 -0.441 0.000 0.757 204 G HN 0.417 nan 8.290 nan 0.000 0.560 205 A N 1.625 124.283 122.820 -0.271 0.000 1.908 205 A HA -0.127 4.193 4.320 0.000 0.000 0.218 205 A C 2.150 179.732 177.584 -0.004 0.000 1.181 205 A CA 1.932 53.903 52.037 -0.109 0.000 0.627 205 A CB -0.473 18.453 19.000 -0.123 0.000 0.818 205 A HN 0.462 nan 8.150 nan 0.000 0.445 206 N N 0.687 119.389 118.700 0.003 0.000 2.512 206 N HA 0.256 4.996 4.740 0.000 0.000 0.183 206 N C 0.703 176.198 175.510 -0.026 0.000 1.073 206 N CA 0.586 53.637 53.050 0.001 0.000 0.911 206 N CB -0.521 37.975 38.487 0.015 0.000 0.964 206 N HN 0.496 nan 8.380 nan 0.000 0.447 207 A N 1.123 123.954 122.820 0.019 0.000 2.602 207 A HA -0.186 4.134 4.320 0.000 0.000 0.257 207 A C 1.003 178.513 177.584 -0.123 0.000 0.973 207 A CA 0.715 52.733 52.037 -0.033 0.000 0.862 207 A CB 0.078 19.133 19.000 0.091 0.000 0.855 207 A HN 0.352 nan 8.150 nan 0.000 0.492 208 K N 1.492 121.743 120.400 -0.249 0.000 2.287 208 K HA 0.258 4.578 4.320 0.000 0.000 0.199 208 K C -0.281 176.163 176.600 -0.259 0.000 1.061 208 K CA 0.641 56.750 56.287 -0.296 0.000 0.976 208 K CB 0.494 32.697 32.500 -0.495 0.000 0.898 208 K HN 0.497 nan 8.250 nan 0.000 0.492 209 V N 1.863 121.620 119.914 -0.261 0.000 2.638 209 V HA 0.281 4.401 4.120 0.000 0.000 0.306 209 V C -0.734 175.164 176.094 -0.326 0.000 1.052 209 V CA -0.930 61.234 62.300 -0.226 0.000 0.885 209 V CB 2.235 33.975 31.823 -0.137 0.000 0.999 209 V HN -0.183 nan 8.190 nan 0.000 0.424 210 V N 3.404 123.087 119.914 -0.385 0.000 2.547 210 V HA 0.445 4.565 4.120 0.000 0.000 0.299 210 V C -0.308 175.522 176.094 -0.440 0.000 1.040 210 V CA -0.576 61.349 62.300 -0.626 0.000 0.913 210 V CB 1.688 32.888 31.823 -1.040 0.000 0.992 210 V HN 0.942 nan 8.190 nan 0.000 0.449 211 H N 4.347 123.081 119.070 -0.560 0.000 2.736 211 H HA 0.385 4.941 4.556 0.000 0.000 0.271 211 H C -0.919 174.209 175.328 -0.334 0.000 1.184 211 H CA -0.835 55.019 56.048 -0.323 0.000 1.378 211 H CB 0.394 30.042 29.762 -0.189 0.000 1.428 211 H HN 0.592 nan 8.280 nan 0.000 0.500 212 F N 6.754 126.662 119.950 -0.070 0.000 2.670 212 F HA 0.019 4.546 4.527 0.000 0.000 0.345 212 F C 0.666 176.296 175.800 -0.282 0.000 1.303 212 F CA -0.196 57.684 58.000 -0.200 0.000 1.172 212 F CB -0.356 38.448 39.000 -0.326 0.000 1.602 212 F HN 0.348 nan 8.300 nan 0.000 0.679 213 L N 0.134 121.180 121.223 -0.294 0.000 2.400 213 L HA 1.072 5.412 4.340 0.000 0.000 0.264 213 L C 0.461 177.244 176.870 -0.145 0.000 1.061 213 L CA -0.681 53.972 54.840 -0.312 0.000 0.799 213 L CB 1.341 43.070 42.059 -0.550 0.000 1.240 213 L HN 0.532 nan 8.230 nan 0.000 0.461 214 G N 0.234 108.976 108.800 -0.097 0.000 2.612 214 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 214 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 214 G C 0.146 175.026 174.900 -0.033 0.000 1.274 214 G CA 0.063 45.131 45.100 -0.054 0.000 0.849 214 G HN 1.262 nan 8.290 nan 0.000 0.595 215 Q N -0.632 119.162 119.800 -0.010 0.000 2.001 215 Q HA -0.234 4.106 4.340 0.000 0.000 0.222 215 Q C 1.169 177.154 176.000 -0.025 0.000 1.063 215 Q CA 2.806 58.607 55.803 -0.003 0.000 0.911 215 Q CB -1.969 26.774 28.738 0.009 0.000 1.041 215 Q HN 1.577 nan 8.270 nan 0.000 0.433 216 T N 2.607 117.164 114.554 0.006 0.000 2.728 216 T HA 0.444 4.795 4.350 0.000 0.000 0.296 216 T C 0.029 174.660 174.700 -0.116 0.000 0.940 216 T CA -0.984 61.117 62.100 0.002 0.000 1.013 216 T CB 1.433 70.371 68.868 0.116 0.000 0.912 216 T HN 0.106 nan 8.240 nan 0.000 0.484 217 K N 3.640 123.744 120.400 -0.492 0.000 2.168 217 K HA 0.215 4.535 4.320 0.000 0.000 0.258 217 K C -1.780 174.110 176.600 -1.184 0.000 1.010 217 K CA -2.603 53.023 56.287 -1.102 0.000 0.929 217 K CB 0.517 31.744 32.500 -2.121 0.000 0.998 217 K HN 0.162 nan 8.250 nan 0.000 0.479 218 P HA -0.179 nan 4.420 nan 0.000 0.216 218 P C 0.771 177.345 177.300 -1.209 0.000 1.154 218 P CA 1.609 63.668 63.100 -1.735 0.000 0.865 218 P CB -0.114 29.853 31.700 -2.889 0.000 0.789 219 W N -1.672 118.982 121.300 -1.077 0.000 2.961 219 W HA 0.116 4.776 4.660 0.000 0.000 0.240 219 W C 0.946 177.406 176.519 -0.098 0.000 1.305 219 W CA 0.225 57.199 57.345 -0.619 0.000 1.465 219 W CB -1.697 27.462 29.460 -0.501 0.000 1.135 219 W HN -0.119 nan 8.180 nan 0.000 0.688 220 N N -0.709 117.960 118.700 -0.053 0.000 2.220 220 N HA -0.007 4.733 4.740 0.000 0.000 0.195 220 N C -0.332 175.292 175.510 0.190 0.000 1.123 220 N CA 0.008 53.119 53.050 0.101 0.000 0.874 220 N CB -0.274 38.193 38.487 -0.032 0.000 0.995 220 N HN 0.052 nan 8.380 nan 0.000 0.498 221 Y N 1.325 121.643 120.300 0.030 0.000 2.281 221 Y HA 0.182 4.732 4.550 0.000 0.000 0.337 221 Y C 1.004 176.871 175.900 -0.055 0.000 1.304 221 Y CA -0.286 57.813 58.100 -0.002 0.000 1.465 221 Y CB 0.444 38.910 38.460 0.012 0.000 1.350 221 Y HN -0.269 nan 8.280 nan 0.000 0.575 222 T N 1.884 116.400 114.554 -0.064 0.000 2.779 222 T HA 0.242 4.592 4.350 0.000 0.000 0.280 222 T C -1.495 173.003 174.700 -0.337 0.000 0.987 222 T CA -0.471 61.518 62.100 -0.185 0.000 0.966 222 T CB 0.230 69.033 68.868 -0.110 0.000 0.933 222 T HN 0.349 nan 8.240 nan 0.000 0.442 223 Y N 3.084 122.929 120.300 -0.760 0.000 2.335 223 Y HA 0.362 4.912 4.550 0.000 0.000 0.339 223 Y C -0.165 175.547 175.900 -0.314 0.000 0.987 223 Y CA -1.492 56.172 58.100 -0.727 0.000 1.140 223 Y CB 0.884 38.611 38.460 -1.222 0.000 1.173 223 Y HN 0.519 nan 8.280 nan 0.000 0.486 224 D N 4.213 124.225 120.400 -0.646 0.000 2.393 224 D HA 0.028 4.668 4.640 0.000 0.000 0.232 224 D C 1.143 176.979 176.300 -0.774 0.000 1.192 224 D CA 0.285 53.987 54.000 -0.498 0.000 0.882 224 D CB 1.392 42.001 40.800 -0.319 0.000 1.038 224 D HN 0.813 nan 8.370 nan 0.000 0.499 225 T N 3.009 117.271 114.554 -0.486 0.000 2.803 225 T HA -0.227 4.123 4.350 0.000 0.000 0.269 225 T C 1.611 176.206 174.700 -0.176 0.000 1.052 225 T CA 1.724 63.667 62.100 -0.263 0.000 1.136 225 T CB 0.112 69.003 68.868 0.039 0.000 0.864 225 T HN 0.212 nan 8.240 nan 0.000 0.467 226 K N 0.779 121.085 120.400 -0.157 0.000 2.007 226 K HA -0.012 4.308 4.320 0.000 0.000 0.206 226 K C 2.490 179.026 176.600 -0.108 0.000 1.047 226 K CA 2.201 58.431 56.287 -0.095 0.000 0.937 226 K CB -0.975 31.481 32.500 -0.073 0.000 0.718 226 K HN 0.530 nan 8.250 nan 0.000 0.438 227 T N -1.443 113.018 114.554 -0.156 0.000 3.035 227 T HA 0.030 4.380 4.350 0.000 0.000 0.268 227 T C 0.114 174.735 174.700 -0.133 0.000 1.109 227 T CA 0.399 62.423 62.100 -0.126 0.000 1.119 227 T CB -0.355 68.436 68.868 -0.128 0.000 0.900 227 T HN 0.308 nan 8.240 nan 0.000 0.503 228 K N 1.359 121.610 120.400 -0.249 0.000 3.372 228 K HA -0.131 4.189 4.320 0.000 0.000 0.272 228 K C -0.395 176.184 176.600 -0.036 0.000 1.037 228 K CA 0.495 56.686 56.287 -0.160 0.000 0.777 228 K CB -1.978 30.558 32.500 0.060 0.000 1.347 228 K HN 0.870 nan 8.250 nan 0.000 0.460 229 S N -2.582 112.955 115.700 -0.270 0.000 2.645 229 S HA 0.561 5.031 4.470 0.000 0.000 0.268 229 S C -0.169 174.420 174.600 -0.018 0.000 1.110 229 S CA -0.697 57.552 58.200 0.081 0.000 0.823 229 S CB 1.500 64.726 63.200 0.044 0.000 1.091 229 S HN 0.470 nan 8.310 nan 0.000 0.466 230 V N -0.455 119.526 119.914 0.112 0.000 3.295 230 V HA 0.865 4.985 4.120 0.000 0.000 0.308 230 V C 0.879 176.971 176.094 -0.003 0.000 1.068 230 V CA -0.666 61.651 62.300 0.028 0.000 1.062 230 V CB 0.691 32.598 31.823 0.141 0.000 1.162 230 V HN 1.225 nan 8.190 nan 0.000 0.456 231 R N 0.898 121.380 120.500 -0.030 0.000 2.650 231 R HA 0.601 4.941 4.340 0.000 0.000 0.232 231 R C 0.474 176.757 176.300 -0.029 0.000 1.247 231 R CA 0.595 56.662 56.100 -0.055 0.000 1.061 231 R CB 0.432 30.673 30.300 -0.099 0.000 1.279 231 R HN 1.050 nan 8.270 nan 0.000 0.549 240 T N -0.436 114.076 114.554 -0.070 0.000 2.486 240 T HA -0.295 4.055 4.350 0.000 0.000 0.257 240 T C 1.531 175.966 174.700 -0.441 0.000 1.175 240 T CA 2.792 64.659 62.100 -0.388 0.000 1.207 240 T CB -0.617 67.393 68.868 -1.431 0.000 0.864 240 T HN 0.591 nan 8.240 nan 0.000 0.405 241 H N 2.645 121.598 119.070 -0.195 0.000 2.280 241 H HA -0.101 4.455 4.556 0.000 0.000 0.284 241 H C -0.546 174.860 175.328 0.130 0.000 1.108 241 H CA 3.199 59.314 56.048 0.111 0.000 1.163 241 H CB -1.447 28.401 29.762 0.143 0.000 1.358 241 H HN 0.413 nan 8.280 nan 0.000 0.505 242 P HA -0.170 nan 4.420 nan 0.000 0.215 242 P C 1.533 178.842 177.300 0.015 0.000 1.153 242 P CA 2.034 65.154 63.100 0.034 0.000 0.853 242 P CB -0.166 31.583 31.700 0.082 0.000 0.788 243 Q N -1.094 118.655 119.800 -0.085 0.000 2.142 243 Q HA -0.248 4.092 4.340 0.000 0.000 0.213 243 Q C 1.898 177.858 176.000 -0.066 0.000 1.004 243 Q CA 2.003 57.709 55.803 -0.162 0.000 0.883 243 Q CB -0.595 27.893 28.738 -0.416 0.000 0.939 243 Q HN 0.276 nan 8.270 nan 0.000 0.413 244 F N -0.387 119.642 119.950 0.132 0.000 2.118 244 F HA -0.130 4.397 4.527 0.000 0.000 0.293 244 F C 2.312 178.288 175.800 0.294 0.000 1.102 244 F CA 0.231 58.357 58.000 0.210 0.000 1.247 244 F CB -0.230 38.855 39.000 0.141 0.000 1.017 244 F HN 0.026 nan 8.300 nan 0.000 0.475 245 L N 0.465 121.879 121.223 0.319 0.000 2.129 245 L HA -0.285 4.055 4.340 0.000 0.000 0.212 245 L C 1.954 178.986 176.870 0.271 0.000 1.087 245 L CA 1.112 55.965 54.840 0.021 0.000 0.757 245 L CB -0.604 41.305 42.059 -0.251 0.000 0.896 245 L HN 0.185 nan 8.230 nan 0.000 0.434 246 N N -1.017 117.845 118.700 0.270 0.000 2.300 246 N HA -0.089 4.651 4.740 0.000 0.000 0.179 246 N C 1.845 177.525 175.510 0.283 0.000 1.016 246 N CA 1.135 54.371 53.050 0.309 0.000 0.876 246 N CB -0.177 38.462 38.487 0.254 0.000 0.979 246 N HN 0.155 nan 8.380 nan 0.000 0.432 247 V N -0.143 119.942 119.914 0.286 0.000 2.427 247 V HA -0.180 3.940 4.120 0.000 0.000 0.248 247 V C 2.010 178.232 176.094 0.214 0.000 1.051 247 V CA 1.141 63.588 62.300 0.245 0.000 1.048 247 V CB -0.591 31.409 31.823 0.295 0.000 0.666 247 V HN 0.362 nan 8.190 nan 0.000 0.456 248 W N -0.175 121.157 121.300 0.053 0.000 2.354 248 W HA -0.197 4.463 4.660 0.000 0.000 0.315 248 W C 2.238 178.620 176.519 -0.228 0.000 1.206 248 W CA 1.635 58.906 57.345 -0.123 0.000 1.290 248 W CB -0.382 28.853 29.460 -0.375 0.000 1.152 248 W HN 0.256 nan 8.180 nan 0.000 0.489 249 W N 0.599 122.002 121.300 0.172 0.000 2.363 249 W HA -0.171 4.489 4.660 0.000 0.000 0.296 249 W C 2.243 178.573 176.519 -0.315 0.000 1.212 249 W CA 1.912 59.153 57.345 -0.173 0.000 1.260 249 W CB -0.986 28.005 29.460 -0.782 0.000 1.131 249 W HN -0.023 nan 8.180 nan 0.000 0.530 250 D N 0.194 120.602 120.400 0.013 0.000 2.123 250 D HA -0.204 4.436 4.640 0.000 0.000 0.196 250 D C 1.913 178.196 176.300 -0.029 0.000 0.992 250 D CA 1.747 55.773 54.000 0.044 0.000 0.833 250 D CB -0.241 40.617 40.800 0.098 0.000 0.954 250 D HN 0.087 nan 8.370 nan 0.000 0.455 251 I N -0.462 120.042 120.570 -0.109 0.000 2.286 251 I HA -0.153 4.017 4.170 0.000 0.000 0.245 251 I C 1.969 177.927 176.117 -0.265 0.000 1.104 251 I CA 0.462 61.647 61.300 -0.192 0.000 1.397 251 I CB -0.361 37.492 38.000 -0.245 0.000 1.072 251 I HN 0.081 nan 8.210 nan 0.000 0.417 252 F N 1.833 121.437 119.950 -0.576 0.000 2.126 252 F HA -0.259 4.268 4.527 0.000 0.000 0.299 252 F C 2.534 178.185 175.800 -0.247 0.000 1.096 252 F CA 2.046 59.689 58.000 -0.595 0.000 1.255 252 F CB -0.542 37.889 39.000 -0.947 0.000 0.997 252 F HN -0.070 nan 8.300 nan 0.000 0.479 253 T N -0.844 113.666 114.554 -0.073 0.000 2.770 253 T HA -0.130 4.220 4.350 0.000 0.000 0.263 253 T C 1.889 176.543 174.700 -0.077 0.000 1.039 253 T CA 1.973 64.066 62.100 -0.012 0.000 1.142 253 T CB -0.499 68.496 68.868 0.212 0.000 0.868 253 T HN 0.271 nan 8.240 nan 0.000 0.435 254 T N 1.375 115.891 114.554 -0.062 0.000 2.777 254 T HA -0.014 4.336 4.350 0.000 0.000 0.266 254 T C 2.219 176.853 174.700 -0.111 0.000 1.040 254 T CA 1.304 63.367 62.100 -0.061 0.000 1.141 254 T CB -0.142 68.702 68.868 -0.040 0.000 0.868 254 T HN 0.263 nan 8.240 nan 0.000 0.444 255 S N -0.214 115.387 115.700 -0.165 0.000 2.514 255 S HA 0.184 4.654 4.470 0.000 0.000 0.223 255 S C 2.069 176.536 174.600 -0.221 0.000 1.046 255 S CA -0.085 58.012 58.200 -0.171 0.000 0.914 255 S CB 0.289 63.391 63.200 -0.163 0.000 0.807 255 S HN 0.211 nan 8.310 nan 0.000 0.497 256 V N 1.396 121.098 119.914 -0.353 0.000 2.403 256 V HA -0.021 4.099 4.120 0.000 0.000 0.239 256 V C 2.257 178.077 176.094 -0.457 0.000 1.041 256 V CA 0.894 62.935 62.300 -0.431 0.000 1.051 256 V CB -0.875 30.581 31.823 -0.611 0.000 0.704 256 V HN 0.260 nan 8.190 nan 0.000 0.472 257 V N 0.832 120.344 119.914 -0.671 0.000 2.233 257 V HA -0.298 3.822 4.120 0.000 0.000 0.256 257 V C 0.183 176.170 176.094 -0.178 0.000 1.069 257 V CA 3.158 65.203 62.300 -0.424 0.000 1.054 257 V CB -2.288 29.364 31.823 -0.285 0.000 0.664 257 V HN 0.461 nan 8.190 nan 0.000 0.453 258 P HA -0.232 nan 4.420 nan 0.000 0.216 258 P C 1.915 179.212 177.300 -0.005 0.000 1.167 258 P CA 1.742 64.808 63.100 -0.057 0.000 0.933 258 P CB -0.208 31.454 31.700 -0.062 0.000 0.793 259 L N -1.267 119.954 121.223 -0.004 0.000 1.997 259 L HA -0.215 4.125 4.340 0.000 0.000 0.216 259 L C 2.387 179.391 176.870 0.224 0.000 1.074 259 L CA 1.906 56.812 54.840 0.110 0.000 0.763 259 L CB -1.355 40.718 42.059 0.024 0.000 0.890 259 L HN -0.091 nan 8.230 nan 0.000 0.434 260 L N -1.275 119.978 121.223 0.050 0.000 1.994 260 L HA -0.273 4.067 4.340 0.000 0.000 0.208 260 L C 2.682 179.656 176.870 0.173 0.000 1.071 260 L CA 1.649 56.528 54.840 0.065 0.000 0.745 260 L CB -0.575 41.459 42.059 -0.041 0.000 0.892 260 L HN 0.406 nan 8.230 nan 0.000 0.431 261 Q N -0.192 119.661 119.800 0.089 0.000 2.077 261 Q HA -0.327 4.013 4.340 0.000 0.000 0.206 261 Q C 2.108 178.161 176.000 0.088 0.000 0.989 261 Q CA 2.206 58.056 55.803 0.077 0.000 0.853 261 Q CB -0.344 28.412 28.738 0.030 0.000 0.907 261 Q HN 0.599 nan 8.270 nan 0.000 0.418 262 Q N -0.412 119.426 119.800 0.064 0.000 2.443 262 Q HA -0.175 4.165 4.340 0.000 0.000 0.213 262 Q C 0.692 176.539 176.000 -0.255 0.000 0.982 262 Q CA 1.147 56.882 55.803 -0.113 0.000 0.894 262 Q CB 0.014 28.625 28.738 -0.211 0.000 0.947 262 Q HN 0.284 nan 8.270 nan 0.000 0.480 263 F N 0.096 120.038 119.950 -0.014 0.000 2.468 263 F HA 0.541 5.068 4.527 0.000 0.000 0.250 263 F C 1.275 177.074 175.800 -0.001 0.000 0.990 263 F CA 0.518 58.513 58.000 -0.008 0.000 1.043 263 F CB -0.029 38.965 39.000 -0.010 0.000 1.184 263 F HN 0.123 nan 8.300 nan 0.000 0.690 264 G N -1.144 107.807 108.800 0.252 0.000 2.677 264 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 264 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 264 G C -1.140 173.825 174.900 0.108 0.000 1.435 264 G CA -0.710 44.471 45.100 0.134 0.000 0.826 264 G HN 0.383 nan 8.290 nan 0.000 0.491 265 L N -0.918 120.357 121.223 0.086 0.000 3.512 265 L HA -0.168 4.172 4.340 0.000 0.000 0.446 265 L C 0.882 177.812 176.870 0.100 0.000 1.290 265 L CA 0.756 55.648 54.840 0.086 0.000 0.871 265 L CB -2.039 40.067 42.059 0.079 0.000 1.767 265 L HN 1.548 nan 8.230 nan 0.000 0.855 266 V N 0.000 119.969 119.914 0.093 0.000 2.409 266 V HA 0.000 4.120 4.120 0.000 0.000 0.244 266 V CA 0.000 62.355 62.300 0.092 0.000 1.235 266 V CB 0.000 31.865 31.823 0.069 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556