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 2w95_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMSTQGLVQL LANAQCHLRT STNYNGVHTQ FNSALNYKNN GTNTIDGSEA DATA SEQUENCE WCSSIVDTNQ YIVAGCEVPR TFMCVALQGR GDADQWVTSY KIRYSLDNVS DATA SEQUENCE WFEYRNGAAV TGVTDRNTVV NHFFDTPIRA RSIAIHPLTW NGHISLRCEF DATA SEQUENCE YTQPVQSSVT QVGADIYTGD NCALNTGSGK REVVVPVKFQ FEFATLPKVA DATA SEQUENCE LNFDQIDCTD ATNQTRIGVQ PRNITTKGFD CVFYTWNENK VYSLRADYIA DATA SEQUENCE TALE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 -0.001 0.000 1.274 0 A CA 0.000 52.042 52.037 0.009 0.000 0.836 0 A CB 0.000 19.013 19.000 0.021 0.000 0.831 1 M N 1.576 121.173 119.600 -0.005 0.000 2.117 1 M HA -0.133 4.347 4.480 0.000 0.000 0.262 1 M C 2.116 178.407 176.300 -0.016 0.000 1.065 1 M CA 2.363 57.658 55.300 -0.009 0.000 1.114 1 M CB -0.083 32.508 32.600 -0.015 0.000 1.361 1 M HN 0.655 nan 8.290 nan 0.000 0.408 2 S N -1.440 114.250 115.700 -0.017 0.000 2.469 2 S HA -0.091 4.379 4.470 0.000 0.000 0.238 2 S C 1.489 176.131 174.600 0.070 0.000 0.998 2 S CA 1.380 59.574 58.200 -0.009 0.000 0.957 2 S CB -1.006 62.211 63.200 0.029 0.000 0.764 2 S HN 0.666 nan 8.310 nan 0.000 0.514 3 T N -1.840 112.711 114.554 -0.004 0.000 3.132 3 T HA 0.270 4.620 4.350 0.000 0.000 0.274 3 T C 0.191 174.901 174.700 0.017 0.000 1.011 3 T CA -0.585 61.481 62.100 -0.057 0.000 0.899 3 T CB -0.282 68.263 68.868 -0.540 0.000 1.089 3 T HN 0.409 nan 8.240 nan 0.000 0.543 4 Q N 1.041 120.855 119.800 0.023 0.000 2.304 4 Q HA 0.295 4.635 4.340 0.000 0.000 0.315 4 Q C 1.418 177.446 176.000 0.046 0.000 1.075 4 Q CA 1.655 57.478 55.803 0.033 0.000 0.988 4 Q CB -0.383 28.364 28.738 0.015 0.000 1.146 4 Q HN 0.735 nan 8.270 nan 0.000 0.383 5 G N 3.052 111.883 108.800 0.053 0.000 2.176 5 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 5 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 5 G C -0.049 174.890 174.900 0.064 0.000 0.979 5 G CA 0.210 45.339 45.100 0.048 0.000 0.641 5 G HN 0.527 nan 8.290 nan 0.000 0.530 6 L N 0.682 121.965 121.223 0.100 0.000 2.375 6 L HA 0.632 4.972 4.340 0.000 0.000 0.268 6 L C 0.885 177.835 176.870 0.133 0.000 1.058 6 L CA -1.266 53.652 54.840 0.129 0.000 0.803 6 L CB 1.667 43.845 42.059 0.198 0.000 1.212 6 L HN -0.082 nan 8.230 nan 0.000 0.451 7 V N 1.713 121.676 119.914 0.082 0.000 2.488 7 V HA 0.074 4.194 4.120 0.000 0.000 0.277 7 V C 0.130 176.229 176.094 0.009 0.000 1.046 7 V CA -0.375 61.946 62.300 0.035 0.000 0.986 7 V CB 1.001 32.813 31.823 -0.019 0.000 0.989 7 V HN 0.715 nan 8.190 nan 0.000 0.475 8 Q N 4.286 124.072 119.800 -0.024 0.000 2.389 8 Q HA 0.311 4.652 4.340 0.000 0.000 0.244 8 Q C 0.872 176.807 176.000 -0.108 0.000 1.056 8 Q CA -0.216 55.488 55.803 -0.166 0.000 0.908 8 Q CB 0.996 29.679 28.738 -0.092 0.000 1.273 8 Q HN 0.696 nan 8.270 nan 0.000 0.471 9 L N 1.787 122.952 121.223 -0.097 0.000 1.994 9 L HA -0.256 4.085 4.340 0.000 0.000 0.208 9 L C 1.541 178.418 176.870 0.012 0.000 1.071 9 L CA 1.195 56.029 54.840 -0.009 0.000 0.745 9 L CB -0.174 41.931 42.059 0.077 0.000 0.892 9 L HN 0.635 nan 8.230 nan 0.000 0.431 10 L N -0.314 120.917 121.223 0.014 0.000 2.056 10 L HA -0.126 4.214 4.340 0.000 0.000 0.207 10 L C 2.752 179.628 176.870 0.010 0.000 1.078 10 L CA 1.817 56.671 54.840 0.023 0.000 0.749 10 L CB -1.047 41.026 42.059 0.022 0.000 0.901 10 L HN 0.166 nan 8.230 nan 0.000 0.433 11 A N -0.627 122.187 122.820 -0.011 0.000 1.940 11 A HA -0.204 4.117 4.320 0.000 0.000 0.219 11 A C 1.981 179.572 177.584 0.012 0.000 1.176 11 A CA 1.861 53.902 52.037 0.006 0.000 0.631 11 A CB -0.580 18.420 19.000 -0.001 0.000 0.814 11 A HN 0.553 nan 8.150 nan 0.000 0.446 12 N N -0.637 118.066 118.700 0.005 0.000 2.322 12 N HA 0.246 4.986 4.740 0.000 0.000 0.194 12 N C 0.624 176.143 175.510 0.016 0.000 1.126 12 N CA 0.735 53.791 53.050 0.010 0.000 0.845 12 N CB 0.183 38.672 38.487 0.003 0.000 0.976 12 N HN 0.561 nan 8.380 nan 0.000 0.475 13 A N 0.969 123.803 122.820 0.023 0.000 2.783 13 A HA -0.202 4.118 4.320 0.000 0.000 0.292 13 A C 1.237 178.842 177.584 0.034 0.000 1.495 13 A CA 0.696 52.753 52.037 0.033 0.000 0.787 13 A CB -1.512 17.508 19.000 0.033 0.000 1.017 13 A HN 0.295 nan 8.150 nan 0.000 0.516 14 Q N -1.551 118.266 119.800 0.029 0.000 2.360 14 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 14 Q C 0.819 176.844 176.000 0.041 0.000 0.915 14 Q CA 1.266 57.085 55.803 0.025 0.000 0.943 14 Q CB 0.109 28.849 28.738 0.004 0.000 1.064 14 Q HN 1.342 nan 8.270 nan 0.000 0.511 15 C N -2.036 117.298 119.300 0.057 0.000 2.889 15 C HA 0.652 5.112 4.460 0.000 0.000 0.307 15 C C 0.005 175.050 174.990 0.091 0.000 1.251 15 C CA -1.415 57.647 59.018 0.074 0.000 1.593 15 C CB 0.966 28.749 27.740 0.071 0.000 2.104 15 C HN 0.369 nan 8.230 nan 0.000 0.476 16 H N 0.544 119.629 119.070 0.024 0.000 2.582 16 H HA 0.690 5.246 4.556 0.000 0.000 0.345 16 H C -0.870 174.459 175.328 0.001 0.000 1.104 16 H CA -0.115 55.942 56.048 0.015 0.000 1.390 16 H CB 0.544 30.313 29.762 0.011 0.000 1.461 16 H HN 0.727 nan 8.280 nan 0.000 0.551 17 L N 5.805 126.642 121.223 -0.644 0.000 2.333 17 L HA 0.494 4.834 4.340 0.000 0.000 0.280 17 L C -0.040 176.459 176.870 -0.620 0.000 1.004 17 L CA -0.658 53.903 54.840 -0.465 0.000 0.820 17 L CB 1.572 43.439 42.059 -0.321 0.000 1.247 17 L HN 0.566 nan 8.230 nan 0.000 0.416 18 R N 1.592 121.910 120.500 -0.304 0.000 2.599 18 R HA 0.686 5.026 4.340 0.000 0.000 0.295 18 R C -0.840 175.303 176.300 -0.262 0.000 0.963 18 R CA -0.352 55.635 56.100 -0.188 0.000 0.883 18 R CB 2.021 32.341 30.300 0.034 0.000 1.171 18 R HN 0.739 nan 8.270 nan 0.000 0.450 19 T N -0.235 114.115 114.554 -0.340 0.000 2.912 19 T HA 0.200 4.550 4.350 0.000 0.000 0.288 19 T C 1.230 175.685 174.700 -0.408 0.000 1.030 19 T CA -0.411 61.375 62.100 -0.523 0.000 1.020 19 T CB 1.783 70.221 68.868 -0.717 0.000 1.056 19 T HN 0.624 nan 8.240 nan 0.000 0.480 20 S N 1.592 116.872 115.700 -0.700 0.000 2.353 20 S HA 0.055 4.525 4.470 0.000 0.000 0.222 20 S C 1.078 175.541 174.600 -0.229 0.000 1.035 20 S CA 1.051 58.844 58.200 -0.678 0.000 1.025 20 S CB -1.034 61.574 63.200 -0.987 0.000 0.902 20 S HN 1.401 nan 8.310 nan 0.000 0.440 21 T N -0.891 113.634 114.554 -0.048 0.000 2.853 21 T HA 0.611 4.961 4.350 0.000 0.000 0.311 21 T C -1.836 173.001 174.700 0.228 0.000 1.307 21 T CA -1.120 61.004 62.100 0.040 0.000 1.019 21 T CB 1.629 70.494 68.868 -0.005 0.000 1.264 21 T HN 0.151 nan 8.240 nan 0.000 0.497 22 N N 0.605 119.402 118.700 0.162 0.000 2.296 22 N HA 0.307 5.047 4.740 0.000 0.000 0.294 22 N C -0.005 175.572 175.510 0.111 0.000 1.033 22 N CA -0.713 52.471 53.050 0.223 0.000 0.839 22 N CB 1.875 40.468 38.487 0.178 0.000 1.395 22 N HN 0.749 nan 8.380 nan 0.000 0.479 23 Y N 2.901 123.165 120.300 -0.060 0.000 2.069 23 Y HA -0.314 4.234 4.550 -0.002 0.000 0.278 23 Y C 0.750 176.555 175.900 -0.159 0.000 1.175 23 Y CA 2.106 60.095 58.100 -0.186 0.000 1.134 23 Y CB 0.220 38.411 38.460 -0.448 0.000 0.965 23 Y HN 0.799 nan 8.280 nan 0.000 0.498 24 N N -3.331 115.358 118.700 -0.020 0.000 3.449 24 N HA 0.197 4.937 4.740 0.000 0.000 0.312 24 N C 0.653 176.241 175.510 0.129 0.000 1.582 24 N CA -0.089 52.953 53.050 -0.014 0.000 0.850 24 N CB 0.098 38.532 38.487 -0.088 0.000 1.822 24 N HN -0.016 nan 8.380 nan 0.000 0.577 25 G N -1.103 107.760 108.800 0.105 0.000 2.776 25 G HA2 0.122 4.083 3.960 0.000 0.000 0.209 25 G HA3 0.122 4.083 3.960 0.000 0.000 0.209 25 G C 0.692 175.686 174.900 0.157 0.000 1.145 25 G CA 0.954 46.121 45.100 0.111 0.000 0.791 25 G HN 0.901 nan 8.290 nan 0.000 0.530 26 V N -3.445 116.596 119.914 0.211 0.000 3.085 26 V HA 0.444 4.565 4.120 0.000 0.000 0.345 26 V C 0.450 176.550 176.094 0.010 0.000 1.397 26 V CA -0.482 61.900 62.300 0.137 0.000 1.165 26 V CB -0.688 31.189 31.823 0.090 0.000 1.153 26 V HN 0.186 nan 8.190 nan 0.000 0.495 27 H N 0.776 119.911 119.070 0.108 0.000 2.575 27 H HA 0.412 4.969 4.556 0.002 0.000 0.256 27 H C 1.114 176.524 175.328 0.136 0.000 1.162 27 H CA 0.494 56.597 56.048 0.093 0.000 0.969 27 H CB 0.432 30.253 29.762 0.098 0.000 1.796 27 H HN 0.646 nan 8.280 nan 0.000 0.607 28 T N -1.974 112.692 114.554 0.186 0.000 2.852 28 T HA 0.001 4.351 4.350 0.000 0.000 0.281 28 T C 1.688 176.437 174.700 0.083 0.000 0.993 28 T CA -0.797 61.383 62.100 0.134 0.000 0.933 28 T CB 1.070 69.852 68.868 -0.144 0.000 1.187 28 T HN 0.336 nan 8.240 nan 0.000 0.559 29 Q N -0.177 119.545 119.800 -0.130 0.000 2.368 29 Q HA -0.125 4.215 4.340 0.000 0.000 0.210 29 Q C 1.442 177.372 176.000 -0.118 0.000 0.982 29 Q CA 1.320 56.998 55.803 -0.208 0.000 0.884 29 Q CB -0.751 27.751 28.738 -0.394 0.000 0.933 29 Q HN 0.673 nan 8.270 nan 0.000 0.460 30 F N 2.070 121.952 119.950 -0.114 0.000 2.408 30 F HA -0.075 4.453 4.527 0.002 0.000 0.300 30 F C 0.998 176.593 175.800 -0.342 0.000 1.090 30 F CA 0.691 58.599 58.000 -0.153 0.000 1.427 30 F CB -0.297 38.645 39.000 -0.096 0.000 1.070 30 F HN 0.206 nan 8.300 nan 0.000 0.549 31 N N -1.356 117.189 118.700 -0.259 0.000 2.234 31 N HA 0.019 4.759 4.740 0.000 0.000 0.227 31 N C 1.476 176.698 175.510 -0.479 0.000 1.151 31 N CA 0.567 53.095 53.050 -0.870 0.000 0.865 31 N CB -0.075 38.102 38.487 -0.517 0.000 1.066 31 N HN 0.118 nan 8.380 nan 0.000 0.515 32 S N -1.174 114.412 115.700 -0.189 0.000 2.524 32 S HA 0.285 4.755 4.470 0.000 0.000 0.216 32 S C 1.049 175.655 174.600 0.010 0.000 0.987 32 S CA -0.473 57.718 58.200 -0.015 0.000 0.909 32 S CB 0.128 63.331 63.200 0.006 0.000 0.781 32 S HN 0.226 nan 8.310 nan 0.000 0.521 33 A N 2.219 125.046 122.820 0.011 0.000 2.511 33 A HA 0.478 4.798 4.320 0.000 0.000 0.242 33 A C 0.201 177.842 177.584 0.095 0.000 1.069 33 A CA -0.499 51.572 52.037 0.057 0.000 0.763 33 A CB -0.298 18.756 19.000 0.090 0.000 1.001 33 A HN 0.503 nan 8.150 nan 0.000 0.498 34 L N 2.831 124.082 121.223 0.047 0.000 2.653 34 L HA -0.103 4.237 4.340 0.000 0.000 0.288 34 L C 0.836 177.759 176.870 0.088 0.000 1.243 34 L CA 1.429 56.303 54.840 0.057 0.000 0.906 34 L CB -0.555 41.524 42.059 0.034 0.000 1.154 34 L HN 0.881 nan 8.230 nan 0.000 0.498 35 N N 2.028 120.782 118.700 0.090 0.000 2.753 35 N HA -0.341 4.399 4.740 0.000 0.000 0.251 35 N C -0.289 175.272 175.510 0.085 0.000 1.097 35 N CA 1.066 54.160 53.050 0.074 0.000 0.786 35 N CB -1.761 36.754 38.487 0.047 0.000 1.137 35 N HN 0.684 nan 8.380 nan 0.000 0.566 36 Y N 1.931 122.245 120.300 0.023 0.000 2.717 36 Y HA 0.076 4.626 4.550 -0.000 0.000 0.330 36 Y C 0.462 176.374 175.900 0.019 0.000 1.217 36 Y CA 0.686 58.800 58.100 0.024 0.000 1.506 36 Y CB 0.481 38.963 38.460 0.036 0.000 1.268 36 Y HN -0.053 nan 8.280 nan 0.000 0.561 37 K N 5.428 125.418 120.400 -0.683 0.000 2.422 37 K HA 0.308 4.628 4.320 0.000 0.000 0.251 37 K C -1.032 175.137 176.600 -0.718 0.000 0.933 37 K CA -1.129 54.840 56.287 -0.529 0.000 0.798 37 K CB 1.625 33.984 32.500 -0.236 0.000 1.238 37 K HN 0.817 nan 8.250 nan 0.000 0.428 38 N N 0.131 118.559 118.700 -0.454 0.000 3.369 38 N HA 0.136 4.876 4.740 0.000 0.000 0.362 38 N C -0.835 174.592 175.510 -0.138 0.000 1.523 38 N CA -0.797 52.075 53.050 -0.297 0.000 0.684 38 N CB -0.016 38.379 38.487 -0.153 0.000 1.796 38 N HN 0.310 nan 8.380 nan 0.000 0.641 39 N N -0.775 117.882 118.700 -0.071 0.000 2.399 39 N HA 0.207 4.947 4.740 0.000 0.000 0.259 39 N C 0.658 176.148 175.510 -0.032 0.000 1.160 39 N CA 0.069 53.092 53.050 -0.044 0.000 0.946 39 N CB 0.314 38.788 38.487 -0.023 0.000 1.156 39 N HN 0.726 nan 8.380 nan 0.000 0.489 40 G N 1.579 110.358 108.800 -0.034 0.000 2.744 40 G HA2 -0.166 3.794 3.960 0.000 0.000 0.211 40 G HA3 -0.166 3.794 3.960 0.000 0.000 0.211 40 G C 1.255 176.147 174.900 -0.012 0.000 1.143 40 G CA 0.992 46.079 45.100 -0.022 0.000 0.788 40 G HN 0.653 nan 8.290 nan 0.000 0.534 41 T N -3.022 111.526 114.554 -0.011 0.000 3.065 41 T HA 0.142 4.492 4.350 0.000 0.000 0.252 41 T C 0.611 175.310 174.700 -0.001 0.000 1.099 41 T CA -0.130 61.967 62.100 -0.005 0.000 1.063 41 T CB 0.083 68.947 68.868 -0.006 0.000 0.948 41 T HN 0.230 nan 8.240 nan 0.000 0.506 42 N N 0.748 119.448 118.700 -0.000 0.000 2.354 42 N HA 0.277 5.017 4.740 0.000 0.000 0.287 42 N C 0.950 176.465 175.510 0.009 0.000 1.016 42 N CA -0.179 52.875 53.050 0.005 0.000 0.871 42 N CB 1.778 40.268 38.487 0.005 0.000 1.299 42 N HN 0.190 nan 8.380 nan 0.000 0.482 43 T N 0.705 115.268 114.554 0.015 0.000 3.055 43 T HA -0.079 4.271 4.350 0.000 0.000 0.265 43 T C 1.829 176.547 174.700 0.030 0.000 1.111 43 T CA 0.498 62.611 62.100 0.022 0.000 1.118 43 T CB -0.466 68.419 68.868 0.029 0.000 0.909 43 T HN 0.673 nan 8.240 nan 0.000 0.501 44 I N 1.097 121.685 120.570 0.030 0.000 2.830 44 I HA 0.001 4.171 4.170 0.000 0.000 0.263 44 I C 1.638 177.780 176.117 0.042 0.000 1.230 44 I CA 1.321 62.644 61.300 0.039 0.000 1.480 44 I CB -0.457 37.563 38.000 0.033 0.000 1.095 44 I HN 0.075 nan 8.210 nan 0.000 0.455 45 D N 1.129 121.548 120.400 0.033 0.000 2.349 45 D HA 0.217 4.857 4.640 0.000 0.000 0.224 45 D C 1.197 177.509 176.300 0.020 0.000 1.029 45 D CA 0.774 54.799 54.000 0.042 0.000 0.879 45 D CB -0.088 40.743 40.800 0.051 0.000 0.906 45 D HN 0.570 nan 8.370 nan 0.000 0.528 46 G N 0.706 109.488 108.800 -0.031 0.000 2.542 46 G HA2 -0.195 3.765 3.960 0.000 0.000 0.235 46 G HA3 -0.195 3.765 3.960 0.000 0.000 0.235 46 G C -0.134 174.625 174.900 -0.235 0.000 1.286 46 G CA 0.166 45.138 45.100 -0.214 0.000 0.904 46 G HN 0.874 nan 8.290 nan 0.000 0.577 47 S N -0.357 115.071 115.700 -0.453 0.000 2.616 47 S HA 0.631 5.101 4.470 0.000 0.000 0.277 47 S C 0.086 174.718 174.600 0.053 0.000 1.234 47 S CA 0.010 58.082 58.200 -0.213 0.000 1.028 47 S CB 1.955 65.005 63.200 -0.250 0.000 0.988 47 S HN 0.683 nan 8.310 nan 0.000 0.522 48 E N 1.119 121.391 120.200 0.121 0.000 2.122 48 E HA 0.524 4.874 4.350 0.000 0.000 0.288 48 E C -0.209 176.527 176.600 0.227 0.000 1.260 48 E CA -0.324 56.251 56.400 0.291 0.000 1.344 48 E CB 0.036 29.825 29.700 0.149 0.000 1.337 48 E HN 0.767 nan 8.360 nan 0.000 0.484 49 A N 1.321 124.230 122.820 0.148 0.000 2.549 49 A HA 0.166 4.486 4.320 0.000 0.000 0.297 49 A C -2.091 175.541 177.584 0.081 0.000 0.983 49 A CA -1.072 51.023 52.037 0.096 0.000 0.654 49 A CB 0.098 19.138 19.000 0.065 0.000 1.319 49 A HN 0.393 nan 8.150 nan 0.000 0.428 50 W N 2.056 123.332 121.300 -0.039 0.000 2.303 50 W HA 0.558 5.217 4.660 -0.002 0.000 0.318 50 W C -0.615 175.917 176.519 0.022 0.000 1.362 50 W CA -0.361 56.967 57.345 -0.029 0.000 1.234 50 W CB 0.671 30.094 29.460 -0.062 0.000 1.248 50 W HN 0.765 nan 8.180 nan 0.000 0.546 51 C N 6.222 125.164 119.300 -0.596 0.000 2.441 51 C HA 0.593 5.053 4.460 0.000 0.000 0.318 51 C C 0.689 175.250 174.990 -0.716 0.000 1.222 51 C CA -0.784 57.831 59.018 -0.671 0.000 1.474 51 C CB 0.464 28.058 27.740 -0.243 0.000 2.125 51 C HN 0.740 nan 8.230 nan 0.000 0.479 52 S N 1.471 116.705 115.700 -0.776 0.000 2.624 52 S HA 0.275 4.745 4.470 0.000 0.000 0.263 52 S C 0.922 175.533 174.600 0.019 0.000 1.287 52 S CA 0.187 58.165 58.200 -0.370 0.000 0.990 52 S CB 1.102 64.024 63.200 -0.463 0.000 0.950 52 S HN 0.806 nan 8.310 nan 0.000 0.561 53 S N 0.069 115.785 115.700 0.026 0.000 2.452 53 S HA 0.299 4.769 4.470 0.000 0.000 0.225 53 S C 0.535 175.135 174.600 0.000 0.000 1.057 53 S CA -0.286 57.950 58.200 0.061 0.000 0.949 53 S CB -0.520 62.672 63.200 -0.015 0.000 0.836 53 S HN 0.651 nan 8.310 nan 0.000 0.518 54 I N 2.456 122.983 120.570 -0.072 0.000 2.365 54 I HA 0.282 4.452 4.170 0.000 0.000 0.291 54 I C -1.032 174.956 176.117 -0.216 0.000 1.004 54 I CA -0.517 60.724 61.300 -0.098 0.000 1.311 54 I CB 1.816 39.770 38.000 -0.077 0.000 1.401 54 I HN -0.050 nan 8.210 nan 0.000 0.491 55 V N 6.288 126.068 119.914 -0.224 0.000 2.277 55 V HA 0.339 4.459 4.120 0.000 0.000 0.269 55 V C -0.503 175.481 176.094 -0.183 0.000 1.036 55 V CA -0.252 61.810 62.300 -0.397 0.000 0.821 55 V CB 0.188 31.777 31.823 -0.391 0.000 1.052 55 V HN 0.880 nan 8.190 nan 0.000 0.462 56 D N 2.158 122.428 120.400 -0.218 0.000 2.779 56 D HA 0.157 4.797 4.640 0.000 0.000 0.331 56 D C 0.654 177.013 176.300 0.098 0.000 1.331 56 D CA 0.155 54.196 54.000 0.068 0.000 0.866 56 D CB 1.278 42.114 40.800 0.060 0.000 1.409 56 D HN 0.239 nan 8.370 nan 0.000 0.486 57 T N -2.782 111.919 114.554 0.244 0.000 3.169 57 T HA 0.155 4.505 4.350 0.000 0.000 0.250 57 T C 0.284 175.117 174.700 0.220 0.000 1.111 57 T CA -0.055 62.219 62.100 0.291 0.000 1.010 57 T CB -0.553 68.471 68.868 0.259 0.000 0.984 57 T HN 0.347 nan 8.240 nan 0.000 0.537 58 N N 1.263 120.056 118.700 0.156 0.000 2.235 58 N HA 0.118 4.858 4.740 0.000 0.000 0.209 58 N C -0.033 175.593 175.510 0.194 0.000 1.122 58 N CA -0.042 53.121 53.050 0.189 0.000 0.845 58 N CB 0.400 38.962 38.487 0.126 0.000 1.004 58 N HN 0.460 nan 8.380 nan 0.000 0.499 59 Q N 0.798 120.662 119.800 0.107 0.000 2.260 59 Q HA 0.319 4.659 4.340 0.000 0.000 0.238 59 Q C -0.358 175.712 176.000 0.117 0.000 0.948 59 Q CA -0.266 55.539 55.803 0.003 0.000 0.895 59 Q CB 0.958 29.669 28.738 -0.045 0.000 1.218 59 Q HN 0.295 nan 8.270 nan 0.000 0.470 60 Y N -2.223 118.111 120.300 0.057 0.000 2.662 60 Y HA 0.622 5.172 4.550 0.001 0.000 0.334 60 Y C -1.647 174.014 175.900 -0.397 0.000 1.185 60 Y CA -1.230 56.755 58.100 -0.191 0.000 1.074 60 Y CB 0.840 38.937 38.460 -0.605 0.000 1.330 60 Y HN 0.546 nan 8.280 nan 0.000 0.458 61 I N 2.861 123.284 120.570 -0.246 0.000 2.436 61 I HA 0.747 4.917 4.170 0.000 0.000 0.289 61 I C -1.530 174.538 176.117 -0.081 0.000 1.010 61 I CA -1.081 59.968 61.300 -0.419 0.000 1.098 61 I CB 1.385 38.973 38.000 -0.686 0.000 1.266 61 I HN 0.612 nan 8.210 nan 0.000 0.434 62 V N 7.101 126.985 119.914 -0.050 0.000 2.459 62 V HA 0.699 4.819 4.120 0.000 0.000 0.295 62 V C 0.220 176.305 176.094 -0.015 0.000 1.029 62 V CA -0.604 61.703 62.300 0.011 0.000 0.874 62 V CB 1.351 33.196 31.823 0.038 0.000 0.985 62 V HN 0.808 nan 8.190 nan 0.000 0.438 63 A N 3.353 126.152 122.820 -0.036 0.000 2.271 63 A HA 0.828 5.148 4.320 0.000 0.000 0.317 63 A C 0.311 177.881 177.584 -0.023 0.000 1.245 63 A CA -0.142 51.865 52.037 -0.049 0.000 0.857 63 A CB 0.924 19.848 19.000 -0.127 0.000 1.175 63 A HN 1.113 nan 8.150 nan 0.000 0.512 64 G N 0.664 109.498 108.800 0.056 0.000 2.478 64 G HA2 0.510 4.470 3.960 0.000 0.000 0.317 64 G HA3 0.510 4.470 3.960 0.000 0.000 0.317 64 G C -0.809 174.142 174.900 0.085 0.000 1.259 64 G CA -0.287 44.863 45.100 0.084 0.000 0.933 64 G HN 0.799 nan 8.290 nan 0.000 0.478 65 C N 1.750 121.094 119.300 0.075 0.000 2.417 65 C HA 0.403 4.863 4.460 0.000 0.000 0.324 65 C C 1.383 176.399 174.990 0.043 0.000 1.240 65 C CA -0.505 58.551 59.018 0.062 0.000 1.632 65 C CB 1.602 29.383 27.740 0.069 0.000 2.241 65 C HN 0.942 nan 8.230 nan 0.000 0.499 66 E N 0.729 120.947 120.200 0.030 0.000 2.285 66 E HA -0.006 4.344 4.350 0.000 0.000 0.194 66 E C 0.065 176.672 176.600 0.013 0.000 0.997 66 E CA 0.830 57.241 56.400 0.019 0.000 0.845 66 E CB 0.317 30.025 29.700 0.013 0.000 0.782 66 E HN 0.491 nan 8.360 nan 0.000 0.491 67 V N 3.153 123.072 119.914 0.009 0.000 2.394 67 V HA 0.196 4.316 4.120 0.000 0.000 0.282 67 V C -2.291 173.801 176.094 -0.003 0.000 1.031 67 V CA -2.131 60.169 62.300 -0.000 0.000 0.881 67 V CB 1.286 33.104 31.823 -0.008 0.000 0.982 67 V HN -0.034 nan 8.190 nan 0.000 0.451 68 P HA 0.268 nan 4.420 nan 0.000 0.269 68 P C -0.598 176.683 177.300 -0.032 0.000 1.209 68 P CA -0.075 63.028 63.100 0.005 0.000 0.776 68 P CB 0.515 32.218 31.700 0.006 0.000 0.876 69 R N 0.954 121.427 120.500 -0.046 0.000 2.837 69 R HA 0.514 4.854 4.340 0.000 0.000 0.271 69 R C -0.676 175.536 176.300 -0.148 0.000 0.993 69 R CA -0.650 55.331 56.100 -0.199 0.000 0.931 69 R CB 0.954 30.924 30.300 -0.550 0.000 1.206 69 R HN 0.250 nan 8.270 nan 0.000 0.474 70 T N 2.511 116.962 114.554 -0.171 0.000 2.832 70 T HA 0.358 4.708 4.350 0.000 0.000 0.313 70 T C -0.393 174.252 174.700 -0.091 0.000 1.035 70 T CA -0.235 61.829 62.100 -0.060 0.000 0.950 70 T CB -0.324 68.532 68.868 -0.020 0.000 0.984 70 T HN 0.168 nan 8.240 nan 0.000 0.486 71 F N 4.038 123.982 119.950 -0.010 0.000 2.445 71 F HA 0.228 4.755 4.527 -0.000 0.000 0.359 71 F C 1.544 177.490 175.800 0.244 0.000 1.101 71 F CA -0.708 57.353 58.000 0.101 0.000 1.177 71 F CB 0.851 39.852 39.000 0.002 0.000 1.110 71 F HN 0.413 nan 8.300 nan 0.000 0.522 72 M N 2.132 121.966 119.600 0.390 0.000 2.447 72 M HA 0.107 4.587 4.480 0.000 0.000 0.266 72 M C 0.310 176.670 176.300 0.101 0.000 1.120 72 M CA 0.619 56.109 55.300 0.316 0.000 1.166 72 M CB -0.339 32.403 32.600 0.236 0.000 1.349 72 M HN 0.561 nan 8.290 nan 0.000 0.463 73 C N -0.100 119.181 119.300 -0.031 0.000 3.171 73 C HA 0.694 5.154 4.460 0.000 0.000 0.336 73 C C -1.318 173.604 174.990 -0.113 0.000 1.198 73 C CA -0.869 57.792 59.018 -0.596 0.000 1.319 73 C CB 1.321 28.346 27.740 -1.191 0.000 1.682 73 C HN 0.186 nan 8.230 nan 0.000 0.497 74 V N 4.670 124.397 119.914 -0.312 0.000 2.540 74 V HA 0.886 5.007 4.120 0.000 0.000 0.302 74 V C 0.096 176.126 176.094 -0.107 0.000 1.035 74 V CA 0.360 62.590 62.300 -0.118 0.000 0.873 74 V CB 1.569 33.400 31.823 0.014 0.000 0.992 74 V HN 1.516 nan 8.190 nan 0.000 0.428 75 A N 6.677 129.452 122.820 -0.076 0.000 2.288 75 A HA 0.834 5.154 4.320 0.000 0.000 0.320 75 A C -1.076 176.448 177.584 -0.099 0.000 1.217 75 A CA -0.518 51.516 52.037 -0.005 0.000 0.840 75 A CB 1.255 20.346 19.000 0.152 0.000 1.179 75 A HN 1.020 nan 8.150 nan 0.000 0.504 76 L N 1.426 122.621 121.223 -0.046 0.000 2.334 76 L HA 0.705 5.045 4.340 0.000 0.000 0.273 76 L C -0.173 176.700 176.870 0.005 0.000 1.013 76 L CA -0.038 54.765 54.840 -0.061 0.000 0.816 76 L CB 1.854 43.870 42.059 -0.071 0.000 1.278 76 L HN 0.854 nan 8.230 nan 0.000 0.431 77 Q N 1.474 121.286 119.800 0.021 0.000 2.418 77 Q HA 0.612 4.952 4.340 0.000 0.000 0.282 77 Q C -0.725 175.328 176.000 0.087 0.000 1.044 77 Q CA -0.571 55.257 55.803 0.040 0.000 0.813 77 Q CB 1.947 30.708 28.738 0.038 0.000 1.428 77 Q HN 0.876 nan 8.270 nan 0.000 0.402 78 G N 1.278 110.139 108.800 0.101 0.000 2.535 78 G HA2 0.261 4.221 3.960 0.000 0.000 0.282 78 G HA3 0.261 4.221 3.960 0.000 0.000 0.282 78 G C -0.791 174.217 174.900 0.180 0.000 1.350 78 G CA -0.535 44.694 45.100 0.215 0.000 1.039 78 G HN 0.649 nan 8.290 nan 0.000 0.509 79 R N -0.447 120.182 120.500 0.214 0.000 2.389 79 R HA 0.287 4.627 4.340 0.000 0.000 0.295 79 R C 1.573 177.956 176.300 0.137 0.000 1.075 79 R CA 0.378 56.567 56.100 0.148 0.000 1.005 79 R CB 0.567 30.931 30.300 0.107 0.000 0.987 79 R HN 0.497 nan 8.270 nan 0.000 0.452 80 G N 2.895 111.760 108.800 0.108 0.000 2.422 80 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 80 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 80 G C 0.648 175.586 174.900 0.064 0.000 1.146 80 G CA 0.957 46.104 45.100 0.077 0.000 0.769 80 G HN 0.872 nan 8.290 nan 0.000 0.547 81 D N -0.453 119.982 120.400 0.059 0.000 2.433 81 D HA 0.462 5.102 4.640 0.000 0.000 0.211 81 D C 0.698 177.023 176.300 0.041 0.000 1.114 81 D CA 0.531 54.554 54.000 0.038 0.000 0.837 81 D CB 0.485 41.296 40.800 0.019 0.000 0.984 81 D HN 0.327 nan 8.370 nan 0.000 0.505 82 A N 0.137 122.993 122.820 0.060 0.000 2.606 82 A HA 0.410 4.730 4.320 0.000 0.000 0.293 82 A C -1.416 176.231 177.584 0.104 0.000 1.082 82 A CA -0.738 51.329 52.037 0.050 0.000 0.685 82 A CB 1.235 20.232 19.000 -0.005 0.000 1.284 82 A HN -0.131 nan 8.150 nan 0.000 0.408 83 D N 1.879 122.327 120.400 0.081 0.000 2.671 83 D HA 0.298 4.939 4.640 0.000 0.000 0.228 83 D C -0.368 175.782 176.300 -0.250 0.000 1.102 83 D CA 0.998 55.052 54.000 0.090 0.000 1.044 83 D CB -0.125 40.702 40.800 0.044 0.000 1.113 83 D HN 0.425 nan 8.370 nan 0.000 0.480 84 Q N 0.817 120.578 119.800 -0.065 0.000 2.323 84 Q HA 0.629 4.969 4.340 0.000 0.000 0.271 84 Q C -1.054 175.017 176.000 0.119 0.000 1.048 84 Q CA -1.089 54.606 55.803 -0.179 0.000 0.792 84 Q CB 2.315 31.010 28.738 -0.072 0.000 1.280 84 Q HN 0.360 nan 8.270 nan 0.000 0.441 85 W N -0.533 120.818 121.300 0.085 0.000 3.153 85 W HA 0.613 5.272 4.660 -0.002 0.000 0.316 85 W C -2.145 174.462 176.519 0.145 0.000 1.255 85 W CA -0.958 56.441 57.345 0.089 0.000 1.192 85 W CB 0.094 29.600 29.460 0.077 0.000 1.400 85 W HN 0.249 nan 8.180 nan 0.000 0.568 86 V N 2.669 122.844 119.914 0.435 0.000 2.383 86 V HA 0.268 4.388 4.120 0.000 0.000 0.275 86 V C 1.026 177.388 176.094 0.448 0.000 1.036 86 V CA 0.420 62.958 62.300 0.397 0.000 0.889 86 V CB 1.026 33.029 31.823 0.301 0.000 0.985 86 V HN 0.811 nan 8.190 nan 0.000 0.459 87 T N 0.118 114.915 114.554 0.406 0.000 3.051 87 T HA 0.142 4.492 4.350 0.000 0.000 0.255 87 T C 0.629 175.480 174.700 0.252 0.000 1.085 87 T CA 0.520 62.821 62.100 0.335 0.000 1.109 87 T CB 0.173 69.201 68.868 0.267 0.000 0.921 87 T HN 0.776 nan 8.240 nan 0.000 0.488 88 S N 0.274 116.138 115.700 0.274 0.000 2.547 88 S HA 0.683 5.153 4.470 0.000 0.000 0.270 88 S C -1.558 173.237 174.600 0.325 0.000 1.150 88 S CA -1.187 57.131 58.200 0.197 0.000 0.850 88 S CB 1.611 64.855 63.200 0.072 0.000 1.118 88 S HN 0.681 nan 8.310 nan 0.000 0.461 89 Y N -0.764 119.637 120.300 0.169 0.000 2.638 89 Y HA 0.801 5.352 4.550 0.001 0.000 0.335 89 Y C -1.050 174.976 175.900 0.211 0.000 1.155 89 Y CA -1.237 56.993 58.100 0.216 0.000 1.046 89 Y CB 0.795 39.396 38.460 0.235 0.000 1.303 89 Y HN 1.007 nan 8.280 nan 0.000 0.460 90 K N 1.829 122.465 120.400 0.394 0.000 2.166 90 K HA 0.768 5.088 4.320 0.000 0.000 0.245 90 K C -1.420 175.507 176.600 0.544 0.000 0.967 90 K CA -0.748 55.737 56.287 0.330 0.000 0.863 90 K CB 2.074 34.700 32.500 0.210 0.000 1.107 90 K HN 0.655 nan 8.250 nan 0.000 0.436 91 I N 2.056 122.935 120.570 0.516 0.000 2.433 91 I HA 0.397 4.567 4.170 0.000 0.000 0.292 91 I C -0.229 176.163 176.117 0.457 0.000 1.001 91 I CA -0.704 60.925 61.300 0.548 0.000 1.119 91 I CB 1.653 39.983 38.000 0.550 0.000 1.289 91 I HN 0.729 nan 8.210 nan 0.000 0.438 92 R N 5.312 126.082 120.500 0.450 0.000 2.807 92 R HA 0.717 5.057 4.340 0.000 0.000 0.276 92 R C -1.532 174.988 176.300 0.367 0.000 0.979 92 R CA -0.733 55.583 56.100 0.361 0.000 0.928 92 R CB 2.917 33.417 30.300 0.333 0.000 1.191 92 R HN 0.592 nan 8.270 nan 0.000 0.471 93 Y N -2.518 117.806 120.300 0.040 0.000 2.689 93 Y HA 0.717 5.267 4.550 -0.000 0.000 0.333 93 Y C -1.159 174.220 175.900 -0.869 0.000 1.208 93 Y CA -1.072 56.736 58.100 -0.486 0.000 1.055 93 Y CB 1.850 40.060 38.460 -0.417 0.000 1.304 93 Y HN 0.479 nan 8.280 nan 0.000 0.455 94 S N 0.973 116.107 115.700 -0.944 0.000 2.546 94 S HA 0.476 4.946 4.470 0.000 0.000 0.272 94 S C -0.857 173.548 174.600 -0.324 0.000 1.140 94 S CA -0.586 57.108 58.200 -0.843 0.000 0.920 94 S CB 1.663 63.863 63.200 -1.667 0.000 1.083 94 S HN 0.933 nan 8.310 nan 0.000 0.476 95 L N 3.676 124.851 121.223 -0.079 0.000 2.200 95 L HA 0.369 4.709 4.340 0.000 0.000 0.200 95 L C 1.657 178.505 176.870 -0.037 0.000 1.072 95 L CA 2.055 56.884 54.840 -0.020 0.000 0.787 95 L CB -0.395 41.696 42.059 0.054 0.000 0.957 95 L HN 0.859 nan 8.230 nan 0.000 0.459 96 D N -2.207 118.174 120.400 -0.032 0.000 2.339 96 D HA -0.033 4.607 4.640 0.000 0.000 0.217 96 D C 0.485 176.770 176.300 -0.025 0.000 1.050 96 D CA 0.277 54.269 54.000 -0.015 0.000 0.856 96 D CB -0.720 40.089 40.800 0.014 0.000 0.922 96 D HN 0.517 nan 8.370 nan 0.000 0.518 97 N N -1.393 117.260 118.700 -0.077 0.000 2.741 97 N HA -0.182 4.558 4.740 0.000 0.000 0.251 97 N C 0.257 175.819 175.510 0.086 0.000 1.112 97 N CA 0.609 53.663 53.050 0.008 0.000 0.750 97 N CB -1.031 37.485 38.487 0.048 0.000 1.119 97 N HN 0.174 nan 8.380 nan 0.000 0.561 98 V N -2.020 117.915 119.914 0.034 0.000 2.948 98 V HA 0.166 4.286 4.120 0.000 0.000 0.234 98 V C 0.836 176.956 176.094 0.043 0.000 1.205 98 V CA 0.806 63.135 62.300 0.048 0.000 1.234 98 V CB 0.860 32.694 31.823 0.018 0.000 1.020 98 V HN 0.152 nan 8.190 nan 0.000 0.491 99 S N -0.180 115.479 115.700 -0.068 0.000 2.462 99 S HA 0.517 4.987 4.470 0.000 0.000 0.294 99 S C -1.389 172.895 174.600 -0.526 0.000 1.144 99 S CA -0.426 57.626 58.200 -0.247 0.000 1.088 99 S CB 0.985 64.005 63.200 -0.300 0.000 1.009 99 S HN 0.348 nan 8.310 nan 0.000 0.484 100 W N 2.245 123.107 121.300 -0.731 0.000 2.578 100 W HA 0.699 5.359 4.660 -0.000 0.000 0.346 100 W C -0.857 175.004 176.519 -1.097 0.000 1.075 100 W CA -0.693 56.200 57.345 -0.753 0.000 1.233 100 W CB 0.784 30.003 29.460 -0.400 0.000 1.358 100 W HN 0.499 nan 8.180 nan 0.000 0.574 101 F N 0.543 120.303 119.950 -0.315 0.000 2.588 101 F HA 0.411 4.938 4.527 0.000 0.000 0.314 101 F C -0.121 175.442 175.800 -0.395 0.000 1.069 101 F CA -1.419 56.339 58.000 -0.404 0.000 0.931 101 F CB 1.657 40.291 39.000 -0.608 0.000 1.260 101 F HN 0.119 nan 8.300 nan 0.000 0.465 102 E N 1.081 121.295 120.200 0.022 0.000 2.134 102 E HA 0.160 4.511 4.350 0.000 0.000 0.278 102 E C -1.336 175.398 176.600 0.224 0.000 0.959 102 E CA -0.862 55.592 56.400 0.091 0.000 0.783 102 E CB 1.519 31.256 29.700 0.062 0.000 1.095 102 E HN 0.586 nan 8.360 nan 0.000 0.399 103 Y N 3.237 123.680 120.300 0.237 0.000 2.717 103 Y HA -0.157 4.393 4.550 0.000 0.000 0.330 103 Y C 0.664 176.673 175.900 0.181 0.000 1.217 103 Y CA 0.332 58.604 58.100 0.287 0.000 1.506 103 Y CB 0.268 38.915 38.460 0.311 0.000 1.268 103 Y HN 0.673 nan 8.280 nan 0.000 0.561 104 R N 3.479 123.791 120.500 -0.314 0.000 3.758 104 R HA -0.355 3.985 4.340 0.000 0.000 0.299 104 R C 0.022 176.262 176.300 -0.099 0.000 1.182 104 R CA 0.852 56.767 56.100 -0.308 0.000 0.809 104 R CB -1.851 28.152 30.300 -0.495 0.000 1.249 104 R HN 0.955 nan 8.270 nan 0.000 0.497 105 N N -1.820 116.873 118.700 -0.012 0.000 2.708 105 N HA -0.230 4.510 4.740 0.000 0.000 0.251 105 N C 0.816 176.332 175.510 0.010 0.000 1.123 105 N CA 2.198 55.256 53.050 0.013 0.000 0.739 105 N CB -1.270 37.217 38.487 0.000 0.000 1.113 105 N HN 0.885 nan 8.380 nan 0.000 0.561 106 G N -2.272 106.542 108.800 0.022 0.000 2.176 106 G HA2 -0.077 3.883 3.960 0.000 0.000 0.232 106 G HA3 -0.077 3.883 3.960 0.000 0.000 0.232 106 G C 0.289 175.200 174.900 0.017 0.000 0.986 106 G CA 0.677 45.794 45.100 0.029 0.000 0.643 106 G HN 1.140 nan 8.290 nan 0.000 0.522 107 A N 0.295 123.106 122.820 -0.015 0.000 2.520 107 A HA 0.715 5.035 4.320 0.000 0.000 0.235 107 A C 1.186 178.756 177.584 -0.024 0.000 1.065 107 A CA 1.133 53.153 52.037 -0.029 0.000 0.764 107 A CB 0.227 19.192 19.000 -0.059 0.000 1.002 107 A HN 2.150 nan 8.150 nan 0.000 0.502 108 A N 1.539 124.341 122.820 -0.030 0.000 2.445 108 A HA 0.504 4.824 4.320 0.000 0.000 0.242 108 A C 0.090 177.589 177.584 -0.140 0.000 1.075 108 A CA -0.128 51.874 52.037 -0.059 0.000 0.777 108 A CB 0.004 18.985 19.000 -0.032 0.000 1.013 108 A HN 1.133 nan 8.150 nan 0.000 0.493 109 V N 1.879 121.603 119.914 -0.317 0.000 2.581 109 V HA 0.323 4.444 4.120 0.000 0.000 0.303 109 V C 0.551 176.354 176.094 -0.485 0.000 1.041 109 V CA -0.550 61.446 62.300 -0.507 0.000 0.907 109 V CB 1.806 33.099 31.823 -0.882 0.000 0.994 109 V HN 0.943 nan 8.190 nan 0.000 0.442 110 T N 4.227 118.636 114.554 -0.241 0.000 2.817 110 T HA 0.357 4.707 4.350 0.000 0.000 0.295 110 T C 0.761 175.498 174.700 0.063 0.000 0.958 110 T CA 0.571 62.639 62.100 -0.053 0.000 1.157 110 T CB 0.915 69.797 68.868 0.023 0.000 0.898 110 T HN 0.970 nan 8.240 nan 0.000 0.536 111 G N 2.117 111.026 108.800 0.182 0.000 3.022 111 G HA2 0.616 4.576 3.960 0.000 0.000 0.157 111 G HA3 0.616 4.576 3.960 0.000 0.000 0.157 111 G C 0.192 175.210 174.900 0.197 0.000 1.468 111 G CA -0.198 45.106 45.100 0.341 0.000 1.058 111 G HN 0.800 nan 8.290 nan 0.000 0.581 112 V N -3.218 116.802 119.914 0.176 0.000 3.177 112 V HA 0.810 4.931 4.120 0.000 0.000 0.319 112 V C 0.639 176.661 176.094 -0.120 0.000 1.125 112 V CA 0.387 62.692 62.300 0.008 0.000 1.029 112 V CB 1.487 33.281 31.823 -0.050 0.000 1.119 112 V HN 1.037 nan 8.190 nan 0.000 0.452 113 T N -2.270 112.035 114.554 -0.415 0.000 3.262 113 T HA 0.408 4.758 4.350 0.000 0.000 0.300 113 T C -0.169 173.798 174.700 -1.221 0.000 0.959 113 T CA 0.453 62.230 62.100 -0.539 0.000 0.936 113 T CB -0.605 68.155 68.868 -0.180 0.000 1.169 113 T HN 1.145 nan 8.240 nan 0.000 0.532 114 D N -0.265 119.168 120.400 -1.612 0.000 2.851 114 D HA 0.339 4.980 4.640 0.000 0.000 0.339 114 D C 0.842 176.607 176.300 -0.891 0.000 1.347 114 D CA -0.941 52.125 54.000 -1.556 0.000 0.888 114 D CB 0.679 41.095 40.800 -0.639 0.000 1.431 114 D HN -0.114 nan 8.370 nan 0.000 0.509 115 R N -0.917 119.385 120.500 -0.332 0.000 2.062 115 R HA 0.161 4.502 4.340 0.000 0.000 0.226 115 R C 0.877 177.167 176.300 -0.016 0.000 1.125 115 R CA 1.055 57.164 56.100 0.014 0.000 0.966 115 R CB -0.156 30.201 30.300 0.094 0.000 0.861 115 R HN 0.423 nan 8.270 nan 0.000 0.433 116 N N -0.791 117.870 118.700 -0.065 0.000 2.257 116 N HA 0.024 4.765 4.740 0.000 0.000 0.200 116 N C -0.366 175.120 175.510 -0.040 0.000 1.163 116 N CA 0.288 53.321 53.050 -0.029 0.000 0.891 116 N CB 1.021 39.498 38.487 -0.016 0.000 1.067 116 N HN -0.027 nan 8.380 nan 0.000 0.497 117 T N 2.190 116.696 114.554 -0.080 0.000 2.751 117 T HA 0.195 4.546 4.350 0.000 0.000 0.290 117 T C 0.596 175.268 174.700 -0.047 0.000 0.919 117 T CA -0.087 61.974 62.100 -0.065 0.000 1.136 117 T CB 1.245 70.059 68.868 -0.089 0.000 0.875 117 T HN -0.220 nan 8.240 nan 0.000 0.532 118 V N 4.869 124.774 119.914 -0.015 0.000 2.637 118 V HA 0.134 4.254 4.120 0.000 0.000 0.296 118 V C 0.416 176.518 176.094 0.012 0.000 1.046 118 V CA -0.288 62.016 62.300 0.006 0.000 1.066 118 V CB 1.033 32.870 31.823 0.024 0.000 0.968 118 V HN 0.625 nan 8.190 nan 0.000 0.483 119 V N 5.199 125.132 119.914 0.031 0.000 2.350 119 V HA 0.373 4.493 4.120 0.000 0.000 0.285 119 V C -0.017 176.119 176.094 0.071 0.000 1.014 119 V CA -0.922 61.412 62.300 0.057 0.000 0.831 119 V CB 1.554 33.425 31.823 0.080 0.000 1.000 119 V HN 0.842 nan 8.190 nan 0.000 0.433 120 N N 2.583 121.315 118.700 0.053 0.000 2.488 120 N HA 0.270 5.011 4.740 0.000 0.000 0.274 120 N C -0.581 174.969 175.510 0.065 0.000 1.111 120 N CA -0.164 52.888 53.050 0.003 0.000 0.974 120 N CB 0.782 39.258 38.487 -0.020 0.000 1.089 120 N HN 0.787 nan 8.380 nan 0.000 0.465 121 H N 1.940 120.932 119.070 -0.131 0.000 2.685 121 H HA 0.337 4.893 4.556 -0.000 0.000 0.307 121 H C -0.992 174.081 175.328 -0.424 0.000 1.017 121 H CA -0.585 55.378 56.048 -0.141 0.000 1.237 121 H CB -0.053 29.666 29.762 -0.072 0.000 1.409 121 H HN 0.310 nan 8.280 nan 0.000 0.488 122 F N 5.351 124.942 119.950 -0.599 0.000 2.472 122 F HA 0.164 4.691 4.527 0.000 0.000 0.364 122 F C 0.068 175.483 175.800 -0.641 0.000 1.090 122 F CA -0.118 57.570 58.000 -0.520 0.000 1.188 122 F CB 0.096 38.940 39.000 -0.260 0.000 1.105 122 F HN 0.485 nan 8.300 nan 0.000 0.536 123 F N 3.367 123.281 119.950 -0.060 0.000 2.602 123 F HA -0.050 4.477 4.527 -0.000 0.000 0.367 123 F C 1.634 177.530 175.800 0.161 0.000 1.126 123 F CA -0.144 57.864 58.000 0.014 0.000 1.321 123 F CB 0.269 39.220 39.000 -0.081 0.000 1.094 123 F HN 0.533 nan 8.300 nan 0.000 0.594 124 D N 0.922 121.651 120.400 0.549 0.000 2.133 124 D HA -0.147 4.493 4.640 0.000 0.000 0.192 124 D C 0.634 177.086 176.300 0.253 0.000 1.001 124 D CA 1.611 55.816 54.000 0.342 0.000 0.844 124 D CB -0.210 40.786 40.800 0.327 0.000 0.944 124 D HN 0.405 nan 8.370 nan 0.000 0.447 125 T N 1.087 115.813 114.554 0.287 0.000 2.861 125 T HA 0.422 4.772 4.350 0.000 0.000 0.287 125 T C -2.598 172.215 174.700 0.188 0.000 1.003 125 T CA -1.462 60.750 62.100 0.187 0.000 0.977 125 T CB 2.443 71.387 68.868 0.127 0.000 0.996 125 T HN -0.234 nan 8.240 nan 0.000 0.448 126 P HA 0.190 nan 4.420 nan 0.000 0.265 126 P C -0.739 176.562 177.300 0.003 0.000 1.187 126 P CA -0.037 63.150 63.100 0.144 0.000 0.766 126 P CB 0.312 32.088 31.700 0.126 0.000 0.820 127 I N 2.888 123.392 120.570 -0.110 0.000 2.339 127 I HA 0.312 4.482 4.170 0.000 0.000 0.290 127 I C 0.766 176.798 176.117 -0.142 0.000 0.994 127 I CA -0.899 60.194 61.300 -0.344 0.000 1.191 127 I CB 1.319 38.779 38.000 -0.900 0.000 1.343 127 I HN 0.140 nan 8.210 nan 0.000 0.458 128 R N 5.535 125.960 120.500 -0.126 0.000 2.216 128 R HA 0.712 5.052 4.340 0.000 0.000 0.332 128 R C -0.962 175.326 176.300 -0.020 0.000 1.056 128 R CA -0.001 56.085 56.100 -0.024 0.000 0.901 128 R CB 0.617 30.904 30.300 -0.022 0.000 1.039 128 R HN 0.782 nan 8.270 nan 0.000 0.456 129 A N 3.762 126.641 122.820 0.097 0.000 2.610 129 A HA 0.476 4.796 4.320 0.000 0.000 0.291 129 A C -0.204 177.470 177.584 0.150 0.000 1.086 129 A CA -0.757 51.315 52.037 0.057 0.000 0.677 129 A CB 1.505 20.404 19.000 -0.169 0.000 1.278 129 A HN 0.764 nan 8.150 nan 0.000 0.414 130 R N -0.169 120.343 120.500 0.020 0.000 2.103 130 R HA 0.280 4.620 4.340 0.000 0.000 0.212 130 R C -0.083 176.217 176.300 -0.000 0.000 1.107 130 R CA 1.008 57.127 56.100 0.032 0.000 1.025 130 R CB 0.234 30.527 30.300 -0.012 0.000 0.929 130 R HN 0.631 nan 8.270 nan 0.000 0.456 131 S N 0.174 115.775 115.700 -0.164 0.000 2.513 131 S HA 0.533 5.003 4.470 0.000 0.000 0.299 131 S C -0.975 173.388 174.600 -0.394 0.000 1.087 131 S CA -0.629 57.460 58.200 -0.184 0.000 1.012 131 S CB 2.450 65.643 63.200 -0.012 0.000 1.044 131 S HN 0.175 nan 8.310 nan 0.000 0.485 132 I N 1.543 121.918 120.570 -0.326 0.000 2.722 132 I HA 0.765 4.935 4.170 0.000 0.000 0.295 132 I C -1.416 174.656 176.117 -0.075 0.000 1.161 132 I CA -0.572 60.508 61.300 -0.365 0.000 1.032 132 I CB 1.621 39.024 38.000 -0.995 0.000 1.244 132 I HN 0.771 nan 8.210 nan 0.000 0.421 133 A N 7.475 130.410 122.820 0.192 0.000 2.414 133 A HA 0.780 5.100 4.320 0.000 0.000 0.306 133 A C -1.252 176.530 177.584 0.329 0.000 1.054 133 A CA -0.526 51.641 52.037 0.215 0.000 0.724 133 A CB 1.248 20.339 19.000 0.151 0.000 1.267 133 A HN 0.614 nan 8.150 nan 0.000 0.418 134 I N 2.915 123.636 120.570 0.252 0.000 2.321 134 I HA 0.265 4.436 4.170 0.000 0.000 0.291 134 I C -0.416 175.822 176.117 0.203 0.000 0.998 134 I CA -0.164 61.301 61.300 0.275 0.000 1.227 134 I CB 0.877 38.940 38.000 0.106 0.000 1.368 134 I HN 0.593 nan 8.210 nan 0.000 0.466 135 H N 6.902 126.181 119.070 0.349 0.000 2.691 135 H HA 0.286 4.843 4.556 0.001 0.000 0.281 135 H C -2.409 173.134 175.328 0.358 0.000 1.121 135 H CA -1.863 54.384 56.048 0.331 0.000 1.254 135 H CB 1.075 31.000 29.762 0.272 0.000 1.390 135 H HN 0.219 nan 8.280 nan 0.000 0.491 136 P HA -0.020 nan 4.420 nan 0.000 0.265 136 P C 0.585 178.170 177.300 0.475 0.000 1.193 136 P CA 0.291 63.641 63.100 0.416 0.000 0.765 136 P CB 1.138 32.994 31.700 0.261 0.000 0.823 137 L N 1.262 122.767 121.223 0.470 0.000 2.467 137 L HA 0.197 4.538 4.340 0.000 0.000 0.213 137 L C 0.997 178.011 176.870 0.239 0.000 1.053 137 L CA 0.681 55.738 54.840 0.360 0.000 0.847 137 L CB -0.013 42.174 42.059 0.213 0.000 1.075 137 L HN 0.419 nan 8.230 nan 0.000 0.479 138 T N -2.575 112.110 114.554 0.219 0.000 2.900 138 T HA 0.545 4.896 4.350 0.000 0.000 0.303 138 T C -1.485 173.293 174.700 0.131 0.000 1.142 138 T CA -0.654 61.348 62.100 -0.163 0.000 1.007 138 T CB 2.126 70.903 68.868 -0.152 0.000 1.156 138 T HN 0.227 nan 8.240 nan 0.000 0.490 139 W N 0.597 121.901 121.300 0.007 0.000 3.025 139 W HA 0.760 5.421 4.660 0.001 0.000 0.343 139 W C -1.511 174.923 176.519 -0.142 0.000 1.246 139 W CA -1.063 56.257 57.345 -0.043 0.000 1.178 139 W CB 0.972 30.380 29.460 -0.087 0.000 1.463 139 W HN 0.828 nan 8.180 nan 0.000 0.578 140 N N 0.405 119.033 118.700 -0.120 0.000 2.443 140 N HA 0.497 5.237 4.740 0.000 0.000 0.269 140 N C 0.696 176.007 175.510 -0.332 0.000 0.985 140 N CA 0.719 53.529 53.050 -0.401 0.000 0.921 140 N CB 1.656 39.530 38.487 -1.021 0.000 1.195 140 N HN 1.213 nan 8.380 nan 0.000 0.492 141 G N 2.025 110.740 108.800 -0.141 0.000 3.909 141 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 141 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 141 G C -0.136 174.812 174.900 0.079 0.000 1.404 141 G CA 0.760 45.811 45.100 -0.081 0.000 0.905 141 G HN 0.892 nan 8.290 nan 0.000 0.589 142 H N -0.970 118.053 119.070 -0.079 0.000 3.003 142 H HA 0.607 5.164 4.556 0.001 0.000 0.327 142 H C -0.693 174.423 175.328 -0.353 0.000 1.353 142 H CA -0.666 55.246 56.048 -0.227 0.000 1.142 142 H CB 0.815 30.397 29.762 -0.300 0.000 1.864 142 H HN 0.331 nan 8.280 nan 0.000 0.529 143 I N 3.159 123.144 120.570 -0.976 0.000 2.311 143 I HA 0.230 4.401 4.170 0.000 0.000 0.297 143 I C -0.532 175.273 176.117 -0.520 0.000 1.131 143 I CA 0.446 61.282 61.300 -0.773 0.000 1.289 143 I CB -0.151 37.225 38.000 -1.041 0.000 1.446 143 I HN 0.315 nan 8.210 nan 0.000 0.524 144 S N 7.299 122.845 115.700 -0.258 0.000 2.575 144 S HA 0.814 5.284 4.470 0.000 0.000 0.278 144 S C -0.701 173.888 174.600 -0.019 0.000 1.139 144 S CA -0.711 57.385 58.200 -0.174 0.000 0.954 144 S CB 2.215 65.376 63.200 -0.065 0.000 1.054 144 S HN 0.453 nan 8.310 nan 0.000 0.483 145 L N 0.043 121.285 121.223 0.031 0.000 2.622 145 L HA 0.794 5.134 4.340 0.000 0.000 0.258 145 L C -1.140 175.816 176.870 0.144 0.000 0.996 145 L CA -0.953 53.959 54.840 0.119 0.000 0.858 145 L CB 1.444 43.583 42.059 0.134 0.000 1.449 145 L HN 0.527 nan 8.230 nan 0.000 0.411 146 R N 0.304 120.868 120.500 0.107 0.000 2.803 146 R HA 0.957 5.298 4.340 0.000 0.000 0.276 146 R C -1.101 175.209 176.300 0.017 0.000 0.978 146 R CA -0.327 55.823 56.100 0.083 0.000 0.939 146 R CB 2.047 32.407 30.300 0.099 0.000 1.179 146 R HN 1.090 nan 8.270 nan 0.000 0.472 147 C N -0.745 118.536 119.300 -0.031 0.000 3.318 147 C HA 0.817 5.277 4.460 0.000 0.000 0.322 147 C C -1.344 173.530 174.990 -0.193 0.000 1.398 147 C CA -0.813 58.115 59.018 -0.150 0.000 1.339 147 C CB 1.747 29.343 27.740 -0.240 0.000 1.668 147 C HN 0.887 nan 8.230 nan 0.000 0.462 148 E N -0.334 119.665 120.200 -0.334 0.000 2.372 148 E HA 0.762 5.112 4.350 0.000 0.000 0.279 148 E C -2.064 174.178 176.600 -0.597 0.000 0.946 148 E CA -0.379 55.785 56.400 -0.392 0.000 0.769 148 E CB 1.433 30.899 29.700 -0.389 0.000 1.230 148 E HN 0.587 nan 8.360 nan 0.000 0.442 149 F N 2.493 122.309 119.950 -0.223 0.000 2.469 149 F HA 0.519 5.046 4.527 -0.000 0.000 0.332 149 F C -0.661 174.968 175.800 -0.286 0.000 1.103 149 F CA -0.618 57.357 58.000 -0.042 0.000 0.979 149 F CB 1.266 40.423 39.000 0.263 0.000 1.137 149 F HN 0.325 nan 8.300 nan 0.000 0.463 150 Y N 0.737 121.164 120.300 0.212 0.000 2.341 150 Y HA 0.538 5.088 4.550 0.000 0.000 0.338 150 Y C 0.349 176.263 175.900 0.024 0.000 0.965 150 Y CA -1.041 57.096 58.100 0.061 0.000 1.108 150 Y CB 1.891 40.334 38.460 -0.028 0.000 1.180 150 Y HN 0.602 nan 8.280 nan 0.000 0.458 151 T N -0.347 114.224 114.554 0.028 0.000 2.930 151 T HA 0.417 4.767 4.350 0.000 0.000 0.290 151 T C -0.463 174.216 174.700 -0.034 0.000 1.052 151 T CA -1.234 60.792 62.100 -0.122 0.000 1.017 151 T CB 1.506 70.119 68.868 -0.426 0.000 1.137 151 T HN 0.380 nan 8.240 nan 0.000 0.511 152 Q N 1.344 121.118 119.800 -0.044 0.000 2.395 152 Q HA 0.264 4.604 4.340 0.000 0.000 0.271 152 Q C -2.273 173.704 176.000 -0.038 0.000 1.026 152 Q CA -1.443 54.351 55.803 -0.016 0.000 0.900 152 Q CB -0.043 28.687 28.738 -0.013 0.000 1.266 152 Q HN 0.505 nan 8.270 nan 0.000 0.430 153 P HA -0.073 nan 4.420 nan 0.000 0.266 153 P C -0.568 176.713 177.300 -0.031 0.000 1.193 153 P CA 0.087 63.175 63.100 -0.020 0.000 0.770 153 P CB 0.401 32.098 31.700 -0.006 0.000 0.836 154 V N 0.396 120.289 119.914 -0.035 0.000 2.713 154 V HA 0.624 4.744 4.120 0.000 0.000 0.307 154 V C -0.451 175.631 176.094 -0.020 0.000 1.052 154 V CA -0.725 61.555 62.300 -0.034 0.000 0.967 154 V CB 1.625 33.423 31.823 -0.041 0.000 1.019 154 V HN 0.308 nan 8.190 nan 0.000 0.459 155 Q N 1.745 121.536 119.800 -0.016 0.000 2.365 155 Q HA 0.715 5.056 4.340 0.000 0.000 0.269 155 Q C -0.574 175.422 176.000 -0.006 0.000 1.061 155 Q CA -0.195 55.602 55.803 -0.010 0.000 0.816 155 Q CB 1.987 30.719 28.738 -0.011 0.000 1.325 155 Q HN 0.989 nan 8.270 nan 0.000 0.446 156 S N 0.889 116.588 115.700 -0.001 0.000 2.482 156 S HA 0.817 5.287 4.470 0.000 0.000 0.303 156 S C -0.942 173.666 174.600 0.013 0.000 1.091 156 S CA -0.461 57.743 58.200 0.008 0.000 1.057 156 S CB 0.592 63.799 63.200 0.012 0.000 1.031 156 S HN 0.623 nan 8.310 nan 0.000 0.485 157 S N 2.789 118.502 115.700 0.021 0.000 2.600 157 S HA 0.858 5.328 4.470 0.000 0.000 0.300 157 S C -1.109 173.533 174.600 0.069 0.000 1.087 157 S CA -0.690 57.526 58.200 0.028 0.000 0.965 157 S CB 1.527 64.732 63.200 0.010 0.000 1.089 157 S HN 0.575 nan 8.310 nan 0.000 0.496 158 V N 1.687 121.671 119.914 0.118 0.000 2.588 158 V HA 0.639 4.759 4.120 0.000 0.000 0.304 158 V C -0.446 175.820 176.094 0.287 0.000 1.042 158 V CA -0.387 62.045 62.300 0.220 0.000 0.877 158 V CB 1.939 33.961 31.823 0.330 0.000 0.996 158 V HN 1.087 nan 8.190 nan 0.000 0.425 159 T N 4.744 119.442 114.554 0.240 0.000 2.863 159 T HA 0.575 4.925 4.350 0.000 0.000 0.285 159 T C -0.807 173.993 174.700 0.165 0.000 1.009 159 T CA -0.586 61.629 62.100 0.192 0.000 0.989 159 T CB 1.663 70.584 68.868 0.088 0.000 1.004 159 T HN 0.671 nan 8.240 nan 0.000 0.455 160 Q N 1.597 121.479 119.800 0.136 0.000 2.321 160 Q HA 0.606 4.947 4.340 0.000 0.000 0.270 160 Q C -1.190 174.811 176.000 0.000 0.000 1.032 160 Q CA -0.833 54.971 55.803 0.002 0.000 0.784 160 Q CB 2.713 31.319 28.738 -0.220 0.000 1.264 160 Q HN 0.366 nan 8.270 nan 0.000 0.448 161 V N 1.533 121.391 119.914 -0.093 0.000 2.427 161 V HA 0.719 4.839 4.120 0.000 0.000 0.286 161 V C 0.267 176.103 176.094 -0.430 0.000 1.034 161 V CA -0.395 61.756 62.300 -0.247 0.000 0.893 161 V CB 1.586 33.332 31.823 -0.129 0.000 0.982 161 V HN 0.863 nan 8.190 nan 0.000 0.452 162 G N 2.927 111.124 108.800 -1.006 0.000 2.542 162 G HA2 0.758 4.718 3.960 0.000 0.000 0.311 162 G HA3 0.758 4.718 3.960 0.000 0.000 0.311 162 G C -0.903 173.796 174.900 -0.336 0.000 1.298 162 G CA -0.348 44.334 45.100 -0.697 0.000 0.973 162 G HN 1.044 nan 8.290 nan 0.000 0.487 163 A N 1.649 124.428 122.820 -0.069 0.000 2.340 163 A HA 0.749 5.069 4.320 0.000 0.000 0.331 163 A C -0.118 177.524 177.584 0.097 0.000 1.140 163 A CA -0.390 51.656 52.037 0.014 0.000 0.801 163 A CB 0.789 19.790 19.000 0.002 0.000 1.234 163 A HN 0.877 nan 8.150 nan 0.000 0.469 164 D N 0.100 120.577 120.400 0.129 0.000 2.809 164 D HA -0.118 4.522 4.640 0.000 0.000 0.234 164 D C -0.223 176.204 176.300 0.211 0.000 1.111 164 D CA 0.679 54.760 54.000 0.135 0.000 0.726 164 D CB -1.516 39.318 40.800 0.057 0.000 1.089 164 D HN 0.364 nan 8.370 nan 0.000 0.436 165 I N 0.732 121.481 120.570 0.297 0.000 2.533 165 I HA 0.151 4.321 4.170 0.000 0.000 0.284 165 I C 0.528 176.960 176.117 0.524 0.000 1.109 165 I CA -0.033 61.484 61.300 0.361 0.000 1.412 165 I CB -0.481 37.730 38.000 0.352 0.000 1.396 165 I HN 0.022 nan 8.210 nan 0.000 0.543 166 Y N 5.115 125.555 120.300 0.234 0.000 2.442 166 Y HA 0.235 4.785 4.550 0.000 0.000 0.344 166 Y C 1.406 177.272 175.900 -0.056 0.000 0.976 166 Y CA -1.180 56.952 58.100 0.053 0.000 1.040 166 Y CB 1.928 40.404 38.460 0.027 0.000 1.228 166 Y HN 0.730 nan 8.280 nan 0.000 0.451 167 T N 0.863 114.929 114.554 -0.813 0.000 2.881 167 T HA 0.323 4.673 4.350 0.000 0.000 0.270 167 T C 0.866 175.156 174.700 -0.683 0.000 1.068 167 T CA 0.921 62.583 62.100 -0.730 0.000 1.131 167 T CB -0.824 67.560 68.868 -0.806 0.000 0.871 167 T HN 1.737 nan 8.240 nan 0.000 0.479 168 G N 0.989 109.070 108.800 -1.198 0.000 2.692 168 G HA2 -0.015 3.945 3.960 0.000 0.000 0.686 168 G HA3 -0.015 3.945 3.960 0.000 0.000 0.686 168 G C -1.319 173.177 174.900 -0.673 0.000 1.243 168 G CA -0.579 44.109 45.100 -0.687 0.000 0.782 168 G HN 0.391 nan 8.290 nan 0.000 0.625 169 D N 0.587 120.822 120.400 -0.276 0.000 2.414 169 D HA 0.353 4.993 4.640 0.000 0.000 0.242 169 D C 1.289 177.179 176.300 -0.684 0.000 1.129 169 D CA 0.774 54.558 54.000 -0.361 0.000 0.885 169 D CB 0.641 41.426 40.800 -0.026 0.000 1.198 169 D HN 0.881 nan 8.370 nan 0.000 0.437 170 N N 0.546 118.366 118.700 -1.466 0.000 2.714 170 N HA -0.209 4.531 4.740 0.000 0.000 0.253 170 N C -0.258 174.973 175.510 -0.465 0.000 1.024 170 N CA 0.452 52.933 53.050 -0.948 0.000 0.726 170 N CB -1.285 36.916 38.487 -0.476 0.000 0.908 170 N HN 0.543 nan 8.380 nan 0.000 0.542 171 C N -1.673 117.359 119.300 -0.447 0.000 2.560 171 C HA 0.756 5.216 4.460 0.000 0.000 0.334 171 C C 2.367 177.253 174.990 -0.174 0.000 1.404 171 C CA -0.093 58.753 59.018 -0.287 0.000 2.410 171 C CB 0.145 27.698 27.740 -0.313 0.000 2.268 171 C HN 0.613 nan 8.230 nan 0.000 0.673 172 A N 0.122 122.874 122.820 -0.113 0.000 2.125 172 A HA 0.024 4.344 4.320 0.000 0.000 0.219 172 A C 1.970 179.535 177.584 -0.031 0.000 1.156 172 A CA 1.273 53.275 52.037 -0.058 0.000 0.671 172 A CB -0.797 18.186 19.000 -0.029 0.000 0.794 172 A HN 0.884 nan 8.150 nan 0.000 0.459 173 L N -0.621 120.580 121.223 -0.036 0.000 2.551 173 L HA -0.052 4.288 4.340 0.000 0.000 0.228 173 L C 1.746 178.608 176.870 -0.014 0.000 1.153 173 L CA 0.630 55.470 54.840 -0.001 0.000 0.851 173 L CB -0.482 41.584 42.059 0.011 0.000 0.959 173 L HN 0.319 nan 8.230 nan 0.000 0.451 174 N N -0.669 118.008 118.700 -0.039 0.000 2.322 174 N HA -0.011 4.729 4.740 0.000 0.000 0.194 174 N C 0.080 175.586 175.510 -0.007 0.000 1.126 174 N CA 0.197 53.234 53.050 -0.020 0.000 0.845 174 N CB 0.393 38.856 38.487 -0.039 0.000 0.976 174 N HN 0.056 nan 8.380 nan 0.000 0.475 175 T N -1.723 112.826 114.554 -0.008 0.000 2.883 175 T HA 0.625 4.975 4.350 0.000 0.000 0.301 175 T C -0.415 174.290 174.700 0.008 0.000 1.158 175 T CA 0.170 62.270 62.100 -0.001 0.000 1.007 175 T CB 0.999 69.864 68.868 -0.006 0.000 1.186 175 T HN 0.322 nan 8.240 nan 0.000 0.499 176 G N 1.900 110.706 108.800 0.011 0.000 2.728 176 G HA2 0.108 4.068 3.960 0.000 0.000 0.294 176 G HA3 0.108 4.068 3.960 0.000 0.000 0.294 176 G C -0.690 174.224 174.900 0.024 0.000 1.342 176 G CA -0.198 44.913 45.100 0.019 0.000 0.866 176 G HN 1.144 nan 8.290 nan 0.000 0.534 177 S N -0.504 115.217 115.700 0.034 0.000 2.595 177 S HA 1.009 5.479 4.470 0.000 0.000 0.281 177 S C 0.660 175.299 174.600 0.066 0.000 1.117 177 S CA 0.848 59.074 58.200 0.042 0.000 0.873 177 S CB 1.415 64.636 63.200 0.035 0.000 1.108 177 S HN 2.828 nan 8.310 nan 0.000 0.477 178 G N 1.620 110.474 108.800 0.090 0.000 2.725 178 G HA2 -0.168 3.793 3.960 0.000 0.000 0.220 178 G HA3 -0.168 3.793 3.960 0.000 0.000 0.220 178 G C -0.597 174.408 174.900 0.175 0.000 1.357 178 G CA -0.517 44.658 45.100 0.124 0.000 0.866 178 G HN 0.822 nan 8.290 nan 0.000 0.548 179 K N 0.426 120.935 120.400 0.182 0.000 2.447 179 K HA 0.412 4.732 4.320 0.000 0.000 0.281 179 K C 0.413 177.105 176.600 0.152 0.000 1.031 179 K CA 0.549 56.955 56.287 0.198 0.000 1.019 179 K CB 0.110 32.670 32.500 0.099 0.000 0.918 179 K HN 0.576 nan 8.250 nan 0.000 0.476 180 R N 3.088 123.707 120.500 0.198 0.000 2.673 180 R HA 0.299 4.640 4.340 0.000 0.000 0.281 180 R C -1.168 175.256 176.300 0.207 0.000 0.991 180 R CA -0.766 55.427 56.100 0.155 0.000 0.896 180 R CB 2.137 32.512 30.300 0.125 0.000 1.201 180 R HN 0.628 nan 8.270 nan 0.000 0.457 181 E N 1.162 121.458 120.200 0.161 0.000 2.317 181 E HA 0.470 4.820 4.350 0.000 0.000 0.270 181 E C -1.322 175.367 176.600 0.150 0.000 0.885 181 E CA -0.977 55.539 56.400 0.194 0.000 0.760 181 E CB 3.127 32.911 29.700 0.140 0.000 1.227 181 E HN 0.054 nan 8.360 nan 0.000 0.434 182 V N 2.615 122.646 119.914 0.196 0.000 2.444 182 V HA 0.284 4.404 4.120 0.000 0.000 0.294 182 V C -0.682 175.535 176.094 0.204 0.000 1.022 182 V CA -0.728 61.666 62.300 0.156 0.000 0.850 182 V CB 1.779 33.669 31.823 0.112 0.000 0.992 182 V HN 0.414 nan 8.190 nan 0.000 0.426 183 V N 6.002 125.987 119.914 0.118 0.000 2.398 183 V HA 0.507 4.627 4.120 0.000 0.000 0.286 183 V C -0.268 175.860 176.094 0.057 0.000 1.026 183 V CA -0.558 61.789 62.300 0.080 0.000 0.868 183 V CB 1.932 33.774 31.823 0.031 0.000 0.982 183 V HN 0.576 nan 8.190 nan 0.000 0.443 184 V N 7.308 127.247 119.914 0.042 0.000 2.349 184 V HA 0.356 4.477 4.120 0.000 0.000 0.284 184 V C -2.468 173.554 176.094 -0.121 0.000 1.014 184 V CA -1.944 60.362 62.300 0.011 0.000 0.826 184 V CB 1.730 33.623 31.823 0.117 0.000 1.009 184 V HN 0.729 nan 8.190 nan 0.000 0.431 185 P HA 0.211 nan 4.420 nan 0.000 0.271 185 P C -0.710 176.389 177.300 -0.336 0.000 1.216 185 P CA 0.089 63.044 63.100 -0.243 0.000 0.771 185 P CB 0.868 32.470 31.700 -0.163 0.000 0.864 186 V N 4.900 124.455 119.914 -0.599 0.000 2.487 186 V HA 0.307 4.427 4.120 0.000 0.000 0.298 186 V C 0.100 175.796 176.094 -0.664 0.000 1.028 186 V CA -0.555 61.327 62.300 -0.697 0.000 0.860 186 V CB 1.701 32.757 31.823 -1.278 0.000 0.991 186 V HN 0.413 nan 8.190 nan 0.000 0.427 187 K N 4.415 124.574 120.400 -0.400 0.000 2.235 187 K HA 0.582 4.903 4.320 0.000 0.000 0.266 187 K C -0.896 175.585 176.600 -0.198 0.000 0.980 187 K CA -0.508 55.577 56.287 -0.337 0.000 0.849 187 K CB 1.455 33.857 32.500 -0.163 0.000 1.098 187 K HN 0.395 nan 8.250 nan 0.000 0.445 188 F N 1.852 121.774 119.950 -0.047 0.000 2.545 188 F HA -0.048 4.479 4.527 0.000 0.000 0.348 188 F C 2.233 177.971 175.800 -0.103 0.000 1.163 188 F CA -0.075 57.889 58.000 -0.061 0.000 1.331 188 F CB 0.316 39.199 39.000 -0.196 0.000 1.138 188 F HN 0.637 nan 8.300 nan 0.000 0.602 189 Q N 1.323 121.177 119.800 0.090 0.000 2.112 189 Q HA -0.152 4.189 4.340 0.000 0.000 0.206 189 Q C -0.334 175.735 176.000 0.114 0.000 0.987 189 Q CA 1.554 57.401 55.803 0.073 0.000 0.858 189 Q CB 0.024 28.816 28.738 0.089 0.000 0.905 189 Q HN 0.562 nan 8.270 nan 0.000 0.420 190 F N -1.585 118.354 119.950 -0.019 0.000 2.613 190 F HA 0.503 5.030 4.527 0.000 0.000 0.314 190 F C -0.989 174.754 175.800 -0.095 0.000 1.075 190 F CA -1.607 56.357 58.000 -0.060 0.000 0.945 190 F CB 1.092 40.031 39.000 -0.102 0.000 1.310 190 F HN -0.193 nan 8.300 nan 0.000 0.467 191 E N 2.153 122.481 120.200 0.212 0.000 2.290 191 E HA 0.231 4.581 4.350 0.000 0.000 0.277 191 E C -1.099 175.631 176.600 0.217 0.000 1.035 191 E CA -0.504 56.000 56.400 0.174 0.000 0.873 191 E CB 0.484 30.295 29.700 0.184 0.000 1.029 191 E HN 0.524 nan 8.360 nan 0.000 0.419 192 F N 2.388 122.423 119.950 0.142 0.000 2.496 192 F HA 0.099 4.626 4.527 -0.000 0.000 0.344 192 F C 1.444 177.321 175.800 0.129 0.000 1.155 192 F CA 0.497 58.571 58.000 0.122 0.000 1.302 192 F CB 0.753 39.737 39.000 -0.027 0.000 1.159 192 F HN 0.672 nan 8.300 nan 0.000 0.595 193 A N 0.917 123.938 122.820 0.335 0.000 2.014 193 A HA 0.086 4.406 4.320 0.000 0.000 0.218 193 A C 0.869 178.540 177.584 0.144 0.000 1.163 193 A CA 1.556 53.708 52.037 0.191 0.000 0.652 193 A CB -0.700 18.387 19.000 0.146 0.000 0.808 193 A HN 0.750 nan 8.150 nan 0.000 0.449 194 T N -4.438 110.198 114.554 0.138 0.000 2.864 194 T HA 0.524 4.874 4.350 0.000 0.000 0.299 194 T C -0.639 174.066 174.700 0.009 0.000 1.166 194 T CA -0.793 61.343 62.100 0.060 0.000 1.007 194 T CB 0.744 69.625 68.868 0.022 0.000 1.219 194 T HN 0.265 nan 8.240 nan 0.000 0.506 195 L N 3.361 124.573 121.223 -0.018 0.000 2.513 195 L HA 0.377 4.717 4.340 0.000 0.000 0.272 195 L C -2.047 174.706 176.870 -0.194 0.000 1.187 195 L CA -0.783 54.024 54.840 -0.055 0.000 0.895 195 L CB -0.003 42.038 42.059 -0.031 0.000 1.147 195 L HN 0.550 nan 8.230 nan 0.000 0.483 196 P HA 0.265 nan 4.420 nan 0.000 0.281 196 P C -1.483 175.644 177.300 -0.289 0.000 1.264 196 P CA -0.714 62.068 63.100 -0.530 0.000 0.824 196 P CB 1.056 32.130 31.700 -1.043 0.000 1.092 197 K N 0.214 120.452 120.400 -0.270 0.000 2.110 197 K HA 0.569 4.889 4.320 0.000 0.000 0.263 197 K C -0.807 175.674 176.600 -0.198 0.000 0.975 197 K CA -0.932 55.241 56.287 -0.190 0.000 0.895 197 K CB 1.429 33.843 32.500 -0.144 0.000 1.060 197 K HN 0.178 nan 8.250 nan 0.000 0.448 198 V N 1.624 121.423 119.914 -0.192 0.000 2.577 198 V HA 0.436 4.557 4.120 0.000 0.000 0.303 198 V C -0.667 175.318 176.094 -0.181 0.000 1.042 198 V CA -1.024 61.143 62.300 -0.222 0.000 0.872 198 V CB 1.592 33.137 31.823 -0.463 0.000 0.998 198 V HN 0.912 nan 8.190 nan 0.000 0.423 199 A N 4.867 127.626 122.820 -0.102 0.000 2.301 199 A HA 0.926 5.246 4.320 0.000 0.000 0.312 199 A C -1.019 176.537 177.584 -0.048 0.000 1.182 199 A CA -0.436 51.558 52.037 -0.072 0.000 0.826 199 A CB 1.055 20.034 19.000 -0.035 0.000 1.134 199 A HN 0.982 nan 8.150 nan 0.000 0.501 200 L N 2.821 123.999 121.223 -0.076 0.000 2.541 200 L HA 0.535 4.876 4.340 0.000 0.000 0.266 200 L C -1.136 175.653 176.870 -0.135 0.000 0.966 200 L CA 0.016 54.822 54.840 -0.057 0.000 0.871 200 L CB 1.337 43.330 42.059 -0.111 0.000 1.232 200 L HN 0.847 nan 8.230 nan 0.000 0.408 201 N N 3.498 122.139 118.700 -0.098 0.000 2.357 201 N HA 0.592 5.332 4.740 0.000 0.000 0.284 201 N C -1.422 174.041 175.510 -0.078 0.000 1.236 201 N CA -0.669 52.283 53.050 -0.163 0.000 0.774 201 N CB 1.487 39.951 38.487 -0.039 0.000 1.534 201 N HN 0.302 nan 8.380 nan 0.000 0.478 202 F N 0.940 120.958 119.950 0.114 0.000 2.471 202 F HA 0.128 4.655 4.527 0.000 0.000 0.353 202 F C 1.254 177.119 175.800 0.108 0.000 1.113 202 F CA 0.043 58.125 58.000 0.136 0.000 1.262 202 F CB 0.710 39.778 39.000 0.113 0.000 1.146 202 F HN 0.659 nan 8.300 nan 0.000 0.578 203 D N 0.114 120.708 120.400 0.323 0.000 2.502 203 D HA 0.034 4.674 4.640 0.000 0.000 0.232 203 D C -0.091 176.298 176.300 0.147 0.000 1.137 203 D CA 0.101 54.215 54.000 0.191 0.000 0.827 203 D CB 0.327 41.208 40.800 0.135 0.000 1.141 203 D HN 0.563 nan 8.370 nan 0.000 0.517 204 Q N 0.256 120.163 119.800 0.178 0.000 2.284 204 Q HA 0.584 4.924 4.340 0.000 0.000 0.269 204 Q C -1.820 174.225 176.000 0.076 0.000 1.026 204 Q CA -0.599 55.263 55.803 0.098 0.000 0.831 204 Q CB 2.191 30.970 28.738 0.069 0.000 1.322 204 Q HN 0.069 nan 8.270 nan 0.000 0.419 205 I N 2.653 123.220 120.570 -0.004 0.000 2.499 205 I HA 0.350 4.520 4.170 0.000 0.000 0.288 205 I C -1.225 174.865 176.117 -0.045 0.000 1.048 205 I CA -0.575 60.672 61.300 -0.087 0.000 1.062 205 I CB 2.098 39.974 38.000 -0.207 0.000 1.238 205 I HN 0.497 nan 8.210 nan 0.000 0.426 206 D N 6.788 127.178 120.400 -0.017 0.000 2.346 206 D HA 0.433 5.073 4.640 0.000 0.000 0.255 206 D C -1.222 175.084 176.300 0.011 0.000 1.276 206 D CA -0.122 53.881 54.000 0.004 0.000 0.941 206 D CB 1.211 42.064 40.800 0.088 0.000 1.199 206 D HN 0.642 nan 8.370 nan 0.000 0.537 207 C N 0.462 119.737 119.300 -0.042 0.000 3.090 207 C HA 0.887 5.347 4.460 0.000 0.000 0.305 207 C C -0.145 174.810 174.990 -0.057 0.000 1.292 207 C CA -0.665 58.325 59.018 -0.046 0.000 1.482 207 C CB 1.313 28.999 27.740 -0.091 0.000 1.897 207 C HN 0.399 nan 8.230 nan 0.000 0.469 208 T N 2.268 116.791 114.554 -0.052 0.000 2.794 208 T HA 0.546 4.897 4.350 0.000 0.000 0.280 208 T C -0.286 174.370 174.700 -0.073 0.000 0.987 208 T CA -0.037 62.030 62.100 -0.054 0.000 0.993 208 T CB 1.078 69.924 68.868 -0.036 0.000 0.939 208 T HN 0.941 nan 8.240 nan 0.000 0.449 209 D N 1.578 121.935 120.400 -0.072 0.000 2.361 209 D HA 0.424 5.064 4.640 0.000 0.000 0.239 209 D C -0.451 175.805 176.300 -0.073 0.000 1.200 209 D CA -0.800 53.151 54.000 -0.081 0.000 0.915 209 D CB 0.490 41.249 40.800 -0.068 0.000 1.170 209 D HN 0.636 nan 8.370 nan 0.000 0.444 210 A N 0.464 123.235 122.820 -0.082 0.000 2.375 210 A HA 0.549 4.869 4.320 0.000 0.000 0.291 210 A C 0.103 177.654 177.584 -0.056 0.000 1.160 210 A CA -0.666 51.329 52.037 -0.070 0.000 0.747 210 A CB 0.299 19.246 19.000 -0.088 0.000 1.170 210 A HN 0.714 nan 8.150 nan 0.000 0.458 211 T N 2.466 116.996 114.554 -0.039 0.000 3.639 211 T HA -0.257 4.093 4.350 0.000 0.000 0.386 211 T C 0.653 175.333 174.700 -0.032 0.000 0.764 211 T CA 1.709 63.791 62.100 -0.029 0.000 1.954 211 T CB -2.126 66.730 68.868 -0.021 0.000 1.755 211 T HN 1.350 nan 8.240 nan 0.000 0.715 212 N N -2.213 116.465 118.700 -0.037 0.000 2.936 212 N HA -0.194 4.546 4.740 0.000 0.000 0.236 212 N C 0.013 175.496 175.510 -0.045 0.000 0.930 212 N CA 1.395 54.423 53.050 -0.037 0.000 0.966 212 N CB -0.451 38.021 38.487 -0.025 0.000 1.090 212 N HN 0.643 nan 8.380 nan 0.000 0.592 213 Q N 0.761 120.525 119.800 -0.061 0.000 2.257 213 Q HA 0.453 4.793 4.340 0.000 0.000 0.255 213 Q C -0.891 175.038 176.000 -0.118 0.000 0.920 213 Q CA 0.001 55.757 55.803 -0.078 0.000 0.927 213 Q CB 1.274 29.961 28.738 -0.085 0.000 1.229 213 Q HN 0.129 nan 8.270 nan 0.000 0.433 214 T N 4.816 119.300 114.554 -0.116 0.000 2.806 214 T HA 0.556 4.906 4.350 0.000 0.000 0.290 214 T C -0.551 174.012 174.700 -0.230 0.000 0.966 214 T CA -0.450 61.557 62.100 -0.154 0.000 1.060 214 T CB 0.410 69.212 68.868 -0.111 0.000 0.927 214 T HN 0.430 nan 8.240 nan 0.000 0.485 215 R N 3.409 123.682 120.500 -0.377 0.000 2.521 215 R HA 0.555 4.895 4.340 0.000 0.000 0.295 215 R C -0.713 175.265 176.300 -0.535 0.000 1.183 215 R CA -0.500 55.158 56.100 -0.737 0.000 0.957 215 R CB 0.946 30.360 30.300 -1.478 0.000 1.171 215 R HN 0.677 nan 8.270 nan 0.000 0.494 216 I N -1.637 118.832 120.570 -0.168 0.000 2.802 216 I HA 0.916 5.086 4.170 0.000 0.000 0.298 216 I C -0.551 175.696 176.117 0.217 0.000 1.176 216 I CA -1.035 60.264 61.300 -0.000 0.000 1.025 216 I CB 2.756 40.660 38.000 -0.160 0.000 1.243 216 I HN 0.525 nan 8.210 nan 0.000 0.424 217 G N 2.636 111.403 108.800 -0.055 0.000 2.690 217 G HA2 0.657 4.617 3.960 0.000 0.000 0.291 217 G HA3 0.657 4.617 3.960 0.000 0.000 0.291 217 G C -2.145 172.472 174.900 -0.473 0.000 1.403 217 G CA -0.876 43.984 45.100 -0.401 0.000 0.864 217 G HN 0.743 nan 8.290 nan 0.000 0.480 218 V N -0.203 119.535 119.914 -0.294 0.000 2.888 218 V HA 0.866 4.986 4.120 0.000 0.000 0.309 218 V C -1.503 174.556 176.094 -0.058 0.000 1.114 218 V CA -0.566 61.605 62.300 -0.214 0.000 0.940 218 V CB 2.186 33.748 31.823 -0.435 0.000 1.021 218 V HN 1.101 nan 8.190 nan 0.000 0.426 219 Q N 6.633 126.451 119.800 0.030 0.000 2.386 219 Q HA 0.651 4.991 4.340 0.000 0.000 0.274 219 Q C -3.043 172.950 176.000 -0.011 0.000 1.011 219 Q CA -1.338 54.481 55.803 0.026 0.000 0.867 219 Q CB 3.397 32.207 28.738 0.119 0.000 1.409 219 Q HN 0.523 nan 8.270 nan 0.000 0.395 220 P HA 0.420 nan 4.420 nan 0.000 0.278 220 P C -1.398 175.905 177.300 0.006 0.000 1.238 220 P CA -0.440 62.649 63.100 -0.018 0.000 0.794 220 P CB 0.891 32.392 31.700 -0.332 0.000 0.955 221 R N 1.945 122.488 120.500 0.072 0.000 2.725 221 R HA 0.380 4.720 4.340 0.000 0.000 0.277 221 R C -0.642 175.683 176.300 0.042 0.000 0.987 221 R CA -0.495 55.620 56.100 0.023 0.000 0.901 221 R CB 0.742 31.042 30.300 0.000 0.000 1.207 221 R HN 0.386 nan 8.270 nan 0.000 0.463 222 N N 2.445 121.154 118.700 0.015 0.000 2.758 222 N HA -0.194 4.546 4.740 0.000 0.000 0.248 222 N C -0.683 174.853 175.510 0.044 0.000 1.076 222 N CA 0.959 54.017 53.050 0.015 0.000 0.696 222 N CB -1.324 37.163 38.487 0.000 0.000 0.979 222 N HN 0.580 nan 8.380 nan 0.000 0.550 223 I N 0.875 121.478 120.570 0.054 0.000 2.741 223 I HA -0.057 4.113 4.170 0.000 0.000 0.288 223 I C 1.508 177.676 176.117 0.084 0.000 1.192 223 I CA 0.769 62.123 61.300 0.089 0.000 1.426 223 I CB 0.344 38.359 38.000 0.025 0.000 1.367 223 I HN 0.284 nan 8.210 nan 0.000 0.563 224 T N 0.027 114.659 114.554 0.131 0.000 2.831 224 T HA 0.270 4.620 4.350 0.000 0.000 0.287 224 T C 1.013 175.873 174.700 0.268 0.000 1.070 224 T CA -0.074 62.107 62.100 0.134 0.000 1.010 224 T CB 1.458 70.376 68.868 0.083 0.000 1.264 224 T HN 0.613 nan 8.240 nan 0.000 0.532 225 T N -1.535 113.167 114.554 0.246 0.000 3.007 225 T HA 0.076 4.426 4.350 0.000 0.000 0.270 225 T C 1.406 176.411 174.700 0.508 0.000 1.107 225 T CA 0.684 63.004 62.100 0.367 0.000 1.118 225 T CB -0.361 68.660 68.868 0.255 0.000 0.889 225 T HN 0.653 nan 8.240 nan 0.000 0.506 226 K N 0.548 121.140 120.400 0.320 0.000 2.334 226 K HA 0.449 4.769 4.320 0.000 0.000 0.195 226 K C 1.157 177.702 176.600 -0.090 0.000 1.045 226 K CA 0.370 56.777 56.287 0.200 0.000 1.004 226 K CB 0.568 33.108 32.500 0.068 0.000 0.837 226 K HN 0.519 nan 8.250 nan 0.000 0.510 227 G N 0.513 109.089 108.800 -0.374 0.000 2.336 227 G HA2 0.336 4.296 3.960 0.000 0.000 0.286 227 G HA3 0.336 4.296 3.960 0.000 0.000 0.286 227 G C -1.866 172.775 174.900 -0.432 0.000 1.269 227 G CA -0.830 43.636 45.100 -1.057 0.000 0.873 227 G HN 0.110 nan 8.290 nan 0.000 0.494 228 F N -1.692 117.929 119.950 -0.548 0.000 2.773 228 F HA 0.747 5.274 4.527 0.000 0.000 0.314 228 F C -1.938 173.709 175.800 -0.254 0.000 1.160 228 F CA -1.417 56.399 58.000 -0.308 0.000 0.920 228 F CB 1.206 40.057 39.000 -0.247 0.000 1.323 228 F HN 0.331 nan 8.300 nan 0.000 0.457 229 D N 1.536 121.903 120.400 -0.055 0.000 2.274 229 D HA 0.225 4.865 4.640 0.000 0.000 0.239 229 D C -0.974 175.336 176.300 0.017 0.000 1.104 229 D CA -0.001 53.922 54.000 -0.127 0.000 0.840 229 D CB 1.706 42.474 40.800 -0.053 0.000 1.100 229 D HN 0.848 nan 8.370 nan 0.000 0.477 230 C N 4.335 123.549 119.300 -0.144 0.000 2.322 230 C HA 0.336 4.796 4.460 0.000 0.000 0.343 230 C C -0.087 174.816 174.990 -0.144 0.000 1.190 230 C CA -0.426 58.549 59.018 -0.071 0.000 1.704 230 C CB -1.242 26.391 27.740 -0.179 0.000 2.293 230 C HN 0.295 nan 8.230 nan 0.000 0.523 231 V N 8.169 128.028 119.914 -0.093 0.000 2.333 231 V HA 0.369 4.489 4.120 0.000 0.000 0.274 231 V C -0.117 176.006 176.094 0.049 0.000 1.028 231 V CA -0.181 62.134 62.300 0.026 0.000 0.851 231 V CB 0.217 32.094 31.823 0.090 0.000 1.000 231 V HN 0.706 nan 8.190 nan 0.000 0.456 232 F N 5.670 125.744 119.950 0.207 0.000 2.385 232 F HA 0.695 5.222 4.527 0.000 0.000 0.336 232 F C 0.115 176.083 175.800 0.279 0.000 1.100 232 F CA -0.384 57.727 58.000 0.185 0.000 1.116 232 F CB 1.033 40.105 39.000 0.119 0.000 1.166 232 F HN 0.605 nan 8.300 nan 0.000 0.511 233 Y N -0.717 119.807 120.300 0.374 0.000 2.609 233 Y HA 0.752 5.302 4.550 0.000 0.000 0.336 233 Y C -0.746 175.371 175.900 0.362 0.000 1.129 233 Y CA -1.158 57.123 58.100 0.302 0.000 1.040 233 Y CB 1.673 40.277 38.460 0.240 0.000 1.310 233 Y HN 0.582 nan 8.280 nan 0.000 0.460 234 T N 0.390 115.245 114.554 0.502 0.000 2.778 234 T HA 0.746 5.096 4.350 0.000 0.000 0.293 234 T C -2.086 172.974 174.700 0.600 0.000 1.144 234 T CA -0.416 61.936 62.100 0.420 0.000 1.010 234 T CB 1.143 70.061 68.868 0.085 0.000 1.325 234 T HN 1.059 nan 8.240 nan 0.000 0.515 235 W N 0.981 122.360 121.300 0.132 0.000 2.874 235 W HA 0.689 5.349 4.660 0.000 0.000 0.403 235 W C -0.125 176.434 176.519 0.067 0.000 1.144 235 W CA -0.387 57.019 57.345 0.103 0.000 1.175 235 W CB -0.127 29.403 29.460 0.116 0.000 1.483 235 W HN 0.913 nan 8.180 nan 0.000 0.591 236 N N -0.306 118.517 118.700 0.206 0.000 1.202 236 N HA -0.275 4.465 4.740 0.000 0.000 0.108 236 N C 0.650 176.164 175.510 0.006 0.000 0.816 236 N CA 1.869 54.954 53.050 0.058 0.000 0.848 236 N CB -0.907 37.548 38.487 -0.053 0.000 0.972 236 N HN 0.791 nan 8.380 nan 0.000 0.645 237 E N 0.979 121.158 120.200 -0.035 0.000 2.444 237 E HA 0.150 4.500 4.350 0.000 0.000 0.191 237 E C -0.376 176.193 176.600 -0.051 0.000 1.041 237 E CA -0.065 56.320 56.400 -0.026 0.000 0.883 237 E CB -0.622 29.066 29.700 -0.020 0.000 1.024 237 E HN 0.330 nan 8.360 nan 0.000 0.470 238 N N 2.000 120.642 118.700 -0.097 0.000 2.492 238 N HA -0.003 4.737 4.740 0.000 0.000 0.260 238 N C -0.153 175.320 175.510 -0.062 0.000 1.215 238 N CA 0.459 53.442 53.050 -0.112 0.000 0.923 238 N CB 0.591 38.953 38.487 -0.209 0.000 1.092 238 N HN -0.240 nan 8.380 nan 0.000 0.448 239 K N 1.490 121.860 120.400 -0.049 0.000 2.265 239 K HA 0.417 4.737 4.320 0.000 0.000 0.267 239 K C -1.117 175.471 176.600 -0.019 0.000 0.994 239 K CA -0.624 55.650 56.287 -0.021 0.000 0.860 239 K CB 1.613 34.109 32.500 -0.006 0.000 1.099 239 K HN 0.190 nan 8.250 nan 0.000 0.448 240 V N 4.616 124.524 119.914 -0.011 0.000 2.350 240 V HA 0.124 4.244 4.120 0.000 0.000 0.285 240 V C 0.918 177.020 176.094 0.013 0.000 1.014 240 V CA -0.739 61.556 62.300 -0.007 0.000 0.831 240 V CB 0.806 32.611 31.823 -0.031 0.000 1.000 240 V HN 0.766 nan 8.190 nan 0.000 0.433 241 Y N 4.560 124.814 120.300 -0.076 0.000 2.163 241 Y HA -0.006 4.545 4.550 0.000 0.000 0.288 241 Y C 1.270 177.103 175.900 -0.111 0.000 1.136 241 Y CA 1.543 59.599 58.100 -0.073 0.000 1.147 241 Y CB 0.557 38.988 38.460 -0.049 0.000 0.987 241 Y HN 0.737 nan 8.280 nan 0.000 0.509 242 S N -1.066 114.671 115.700 0.062 0.000 2.567 242 S HA 0.602 5.072 4.470 0.000 0.000 0.270 242 S C -1.644 172.912 174.600 -0.072 0.000 1.152 242 S CA -1.046 57.087 58.200 -0.113 0.000 0.835 242 S CB 1.531 64.746 63.200 0.025 0.000 1.115 242 S HN 0.121 nan 8.310 nan 0.000 0.459 243 L N 0.998 122.071 121.223 -0.249 0.000 2.445 243 L HA 0.709 5.049 4.340 0.000 0.000 0.262 243 L C -0.350 176.460 176.870 -0.100 0.000 0.974 243 L CA -0.657 54.102 54.840 -0.135 0.000 0.822 243 L CB 2.493 44.481 42.059 -0.119 0.000 1.339 243 L HN 0.833 nan 8.230 nan 0.000 0.409 244 R N 1.452 122.133 120.500 0.301 0.000 2.750 244 R HA 0.931 5.272 4.340 0.000 0.000 0.281 244 R C -1.533 175.089 176.300 0.538 0.000 0.972 244 R CA -0.476 55.887 56.100 0.439 0.000 0.912 244 R CB 2.385 32.859 30.300 0.290 0.000 1.187 244 R HN 0.768 nan 8.270 nan 0.000 0.464 245 A N 2.482 125.614 122.820 0.521 0.000 2.572 245 A HA 0.498 4.818 4.320 0.000 0.000 0.295 245 A C -1.751 175.996 177.584 0.272 0.000 1.072 245 A CA -0.886 51.367 52.037 0.359 0.000 0.691 245 A CB 1.709 20.869 19.000 0.267 0.000 1.291 245 A HN 0.685 nan 8.150 nan 0.000 0.404 246 D N 0.414 120.927 120.400 0.189 0.000 2.228 246 D HA 0.573 5.213 4.640 0.000 0.000 0.247 246 D C -1.003 175.411 176.300 0.190 0.000 0.995 246 D CA 0.366 54.457 54.000 0.152 0.000 0.903 246 D CB 1.605 42.444 40.800 0.065 0.000 1.205 246 D HN 0.559 nan 8.370 nan 0.000 0.459 247 Y N -1.338 119.041 120.300 0.133 0.000 2.524 247 Y HA 0.742 5.292 4.550 0.000 0.000 0.344 247 Y C -1.242 174.713 175.900 0.093 0.000 1.012 247 Y CA -1.244 56.927 58.100 0.117 0.000 1.068 247 Y CB 1.077 39.683 38.460 0.242 0.000 1.249 247 Y HN 0.088 nan 8.280 nan 0.000 0.468 248 I N 3.167 123.856 120.570 0.197 0.000 2.468 248 I HA 0.662 4.832 4.170 0.000 0.000 0.284 248 I C -0.669 175.535 176.117 0.144 0.000 1.038 248 I CA -0.791 60.570 61.300 0.101 0.000 1.083 248 I CB 1.763 39.777 38.000 0.024 0.000 1.223 248 I HN 0.874 nan 8.210 nan 0.000 0.443 249 A N 4.022 126.962 122.820 0.200 0.000 2.318 249 A HA 0.938 5.259 4.320 0.000 0.000 0.324 249 A C -0.328 177.186 177.584 -0.117 0.000 1.170 249 A CA -0.406 51.639 52.037 0.013 0.000 0.810 249 A CB 0.892 19.907 19.000 0.025 0.000 1.198 249 A HN 0.564 nan 8.150 nan 0.000 0.484 250 T N 1.438 115.811 114.554 -0.302 0.000 2.921 250 T HA 0.659 5.009 4.350 0.000 0.000 0.297 250 T C -0.368 174.070 174.700 -0.437 0.000 1.013 250 T CA -0.006 61.934 62.100 -0.268 0.000 0.990 250 T CB 1.588 70.388 68.868 -0.113 0.000 1.023 250 T HN 1.210 nan 8.240 nan 0.000 0.447 251 A N 3.474 126.027 122.820 -0.445 0.000 2.337 251 A HA 0.899 5.219 4.320 0.000 0.000 0.329 251 A C -0.769 176.749 177.584 -0.109 0.000 1.146 251 A CA -0.700 51.132 52.037 -0.341 0.000 0.800 251 A CB 0.743 19.513 19.000 -0.383 0.000 1.220 251 A HN 0.812 nan 8.150 nan 0.000 0.472 252 L N 2.086 123.260 121.223 -0.082 0.000 2.325 252 L HA 0.489 4.829 4.340 0.000 0.000 0.278 252 L C 0.048 176.912 176.870 -0.010 0.000 1.023 252 L CA -0.630 54.188 54.840 -0.036 0.000 0.811 252 L CB 1.140 43.173 42.059 -0.043 0.000 1.249 252 L HN 0.880 nan 8.230 nan 0.000 0.431 253 E N 0.000 120.203 120.200 0.004 0.000 2.725 253 E HA 0.000 4.350 4.350 0.000 0.000 0.291 253 E CA 0.000 56.406 56.400 0.010 0.000 0.976 253 E CB 0.000 29.701 29.700 0.002 0.000 0.812 253 E HN 0.000 nan 8.360 nan 0.000 0.440