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 2yzd_1_H DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 12 K N 1.735 122.133 120.400 -0.003 0.000 2.234 12 K HA 0.778 5.099 4.320 0.000 0.000 0.277 12 K C -0.283 176.314 176.600 -0.004 0.000 1.038 12 K CA -0.513 55.772 56.287 -0.003 0.000 0.888 12 K CB 0.972 33.470 32.500 -0.004 0.000 1.091 12 K HN 0.824 nan 8.250 nan 0.000 0.467 13 V N 3.012 122.924 119.914 -0.004 0.000 2.465 13 V HA 0.436 4.557 4.120 0.000 0.000 0.279 13 V C 0.011 176.102 176.094 -0.006 0.000 1.045 13 V CA -0.627 61.670 62.300 -0.004 0.000 0.938 13 V CB 1.332 33.154 31.823 -0.003 0.000 0.986 13 V HN 0.644 nan 8.190 nan 0.000 0.467 14 V N 5.327 125.236 119.914 -0.010 0.000 2.864 14 V HA 0.473 4.593 4.120 0.000 0.000 0.314 14 V C -0.372 175.707 176.094 -0.024 0.000 1.073 14 V CA -0.876 61.415 62.300 -0.015 0.000 0.956 14 V CB 2.252 34.066 31.823 -0.015 0.000 1.023 14 V HN 0.629 nan 8.190 nan 0.000 0.435 15 L N 3.129 124.329 121.223 -0.038 0.000 2.257 15 L HA 0.674 5.014 4.340 0.000 0.000 0.290 15 L C 0.511 177.338 176.870 -0.072 0.000 1.044 15 L CA 0.534 55.331 54.840 -0.072 0.000 0.810 15 L CB 0.556 42.549 42.059 -0.111 0.000 1.193 15 L HN 0.815 nan 8.230 nan 0.000 0.425 16 G N 4.589 113.349 108.800 -0.067 0.000 2.829 16 G HA2 0.199 4.159 3.960 0.000 0.000 0.173 16 G HA3 0.199 4.159 3.960 0.000 0.000 0.173 16 G C -0.447 174.420 174.900 -0.055 0.000 1.476 16 G CA -0.508 44.563 45.100 -0.049 0.000 1.072 16 G HN 0.693 nan 8.290 nan 0.000 0.577 17 Q N 0.382 120.163 119.800 -0.033 0.000 2.349 17 Q HA 0.278 4.618 4.340 0.000 0.000 0.287 17 Q C -0.473 175.513 176.000 -0.023 0.000 1.044 17 Q CA 0.715 56.506 55.803 -0.020 0.000 0.918 17 Q CB 0.408 29.140 28.738 -0.009 0.000 1.242 17 Q HN 0.663 nan 8.270 nan 0.000 0.405 18 N N 0.106 118.809 118.700 0.006 0.000 2.710 18 N HA 0.383 5.123 4.740 0.000 0.000 0.257 18 N C -1.919 173.667 175.510 0.126 0.000 1.327 18 N CA -0.946 52.126 53.050 0.038 0.000 0.861 18 N CB 1.443 39.897 38.487 -0.055 0.000 1.532 18 N HN 0.568 nan 8.380 nan 0.000 0.499 19 Q N -0.812 119.070 119.800 0.136 0.000 2.527 19 Q HA 0.531 4.871 4.340 0.000 0.000 0.280 19 Q C -1.902 174.174 176.000 0.125 0.000 0.977 19 Q CA -1.104 54.778 55.803 0.132 0.000 0.837 19 Q CB 1.845 30.576 28.738 -0.011 0.000 1.454 19 Q HN 0.802 nan 8.270 nan 0.000 0.387 20 Y N -1.239 118.955 120.300 -0.177 0.000 2.638 20 Y HA 0.913 5.463 4.550 0.000 0.000 0.335 20 Y C -0.625 175.114 175.900 -0.268 0.000 1.155 20 Y CA -0.088 57.879 58.100 -0.222 0.000 1.046 20 Y CB 1.486 39.778 38.460 -0.280 0.000 1.303 20 Y HN 1.134 nan 8.280 nan 0.000 0.460 21 G N 1.503 109.991 108.800 -0.520 0.000 2.323 21 G HA2 0.384 4.344 3.960 0.000 0.000 0.291 21 G HA3 0.384 4.344 3.960 0.000 0.000 0.291 21 G C -2.217 172.511 174.900 -0.286 0.000 1.278 21 G CA -1.213 43.536 45.100 -0.586 0.000 0.860 21 G HN 0.631 nan 8.290 nan 0.000 0.504 22 K N 0.364 120.615 120.400 -0.248 0.000 2.240 22 K HA 0.775 5.095 4.320 0.000 0.000 0.271 22 K C 0.105 176.631 176.600 -0.123 0.000 1.018 22 K CA 0.208 56.411 56.287 -0.139 0.000 0.874 22 K CB 1.107 33.548 32.500 -0.098 0.000 1.098 22 K HN 1.007 nan 8.250 nan 0.000 0.458 23 A N 3.706 126.472 122.820 -0.089 0.000 2.312 23 A HA 0.411 4.731 4.320 0.000 0.000 0.328 23 A C -0.743 176.820 177.584 -0.034 0.000 1.158 23 A CA -0.353 51.641 52.037 -0.072 0.000 0.821 23 A CB 0.106 19.066 19.000 -0.067 0.000 1.170 23 A HN 0.939 nan 8.150 nan 0.000 0.490 24 E N -0.091 120.095 120.200 -0.024 0.000 2.246 24 E HA -0.129 4.221 4.350 0.000 0.000 0.211 24 E C -0.813 175.806 176.600 0.031 0.000 1.278 24 E CA 0.384 56.790 56.400 0.011 0.000 0.694 24 E CB -1.513 28.202 29.700 0.024 0.000 1.166 24 E HN 0.394 nan 8.360 nan 0.000 0.370 25 V N 2.117 122.038 119.914 0.011 0.000 2.389 25 V HA 0.105 4.225 4.120 0.000 0.000 0.264 25 V C 0.876 177.006 176.094 0.060 0.000 1.049 25 V CA -0.110 62.205 62.300 0.024 0.000 0.932 25 V CB 0.927 32.696 31.823 -0.090 0.000 1.011 25 V HN 0.196 nan 8.190 nan 0.000 0.475 26 R N 4.571 125.157 120.500 0.144 0.000 2.216 26 R HA 0.423 4.763 4.340 0.000 0.000 0.332 26 R C -0.649 175.790 176.300 0.231 0.000 1.056 26 R CA -0.458 55.747 56.100 0.176 0.000 0.901 26 R CB 1.048 31.447 30.300 0.166 0.000 1.039 26 R HN 0.560 nan 8.270 nan 0.000 0.456 27 L N 2.975 124.306 121.223 0.179 0.000 2.346 27 L HA 0.495 4.835 4.340 0.000 0.000 0.276 27 L C -1.098 175.863 176.870 0.152 0.000 1.006 27 L CA -0.642 54.321 54.840 0.205 0.000 0.817 27 L CB 2.219 44.318 42.059 0.065 0.000 1.272 27 L HN 0.243 nan 8.230 nan 0.000 0.421 28 V N 4.370 124.364 119.914 0.133 0.000 2.443 28 V HA 0.511 4.631 4.120 0.000 0.000 0.293 28 V C -0.605 175.493 176.094 0.006 0.000 1.021 28 V CA -0.653 61.673 62.300 0.044 0.000 0.848 28 V CB 1.489 33.309 31.823 -0.004 0.000 0.998 28 V HN 0.747 nan 8.190 nan 0.000 0.424 29 K N 4.625 125.002 120.400 -0.039 0.000 2.265 29 K HA 0.649 4.969 4.320 0.000 0.000 0.267 29 K C -1.146 175.351 176.600 -0.173 0.000 0.994 29 K CA -0.302 55.932 56.287 -0.088 0.000 0.860 29 K CB 1.590 34.014 32.500 -0.126 0.000 1.099 29 K HN 0.389 nan 8.250 nan 0.000 0.448 30 V N 4.041 123.859 119.914 -0.161 0.000 2.427 30 V HA 0.419 4.539 4.120 0.000 0.000 0.286 30 V C -0.360 175.616 176.094 -0.196 0.000 1.034 30 V CA -0.686 61.501 62.300 -0.190 0.000 0.893 30 V CB 1.853 33.572 31.823 -0.173 0.000 0.982 30 V HN 0.853 nan 8.190 nan 0.000 0.452 31 T N 5.907 120.346 114.554 -0.192 0.000 2.756 31 T HA 0.447 4.797 4.350 0.000 0.000 0.290 31 T C 0.178 174.757 174.700 -0.202 0.000 0.985 31 T CA -0.563 61.434 62.100 -0.172 0.000 0.955 31 T CB 0.277 69.063 68.868 -0.137 0.000 0.930 31 T HN 0.788 nan 8.240 nan 0.000 0.451 32 R N 2.529 122.878 120.500 -0.251 0.000 2.701 32 R HA 0.341 4.682 4.340 0.000 0.000 0.281 32 R C -0.136 176.089 176.300 -0.126 0.000 1.367 32 R CA -0.554 55.352 56.100 -0.325 0.000 1.510 32 R CB -0.488 29.354 30.300 -0.763 0.000 1.306 32 R HN 0.437 nan 8.270 nan 0.000 0.682 33 N N 0.706 119.371 118.700 -0.058 0.000 2.173 33 N HA -0.100 4.640 4.740 0.000 0.000 0.184 33 N C 0.558 176.072 175.510 0.008 0.000 1.025 33 N CA 1.528 54.561 53.050 -0.028 0.000 0.852 33 N CB 0.228 38.701 38.487 -0.023 0.000 0.998 33 N HN 0.525 nan 8.380 nan 0.000 0.427 34 T N -2.713 111.865 114.554 0.040 0.000 2.922 34 T HA 0.610 4.960 4.350 0.000 0.000 0.281 34 T C 0.993 175.782 174.700 0.148 0.000 1.005 34 T CA -0.680 61.462 62.100 0.069 0.000 0.982 34 T CB 1.635 70.537 68.868 0.057 0.000 1.158 34 T HN 0.015 nan 8.240 nan 0.000 0.566 35 A N -0.142 122.757 122.820 0.133 0.000 2.168 35 A HA 0.172 4.492 4.320 0.000 0.000 0.215 35 A C 1.541 179.229 177.584 0.174 0.000 1.152 35 A CA 0.498 52.633 52.037 0.162 0.000 0.716 35 A CB -0.648 18.392 19.000 0.067 0.000 0.794 35 A HN 0.630 nan 8.150 nan 0.000 0.465 36 R N 1.545 122.149 120.500 0.172 0.000 2.608 36 R HA 0.201 4.541 4.340 0.000 0.000 0.277 36 R C -0.660 175.814 176.300 0.290 0.000 1.341 36 R CA -0.165 56.027 56.100 0.152 0.000 1.199 36 R CB -1.205 29.148 30.300 0.088 0.000 1.156 36 R HN 0.640 nan 8.270 nan 0.000 0.558 37 H N 1.712 120.885 119.070 0.172 0.000 2.707 37 H HA 0.141 4.697 4.556 0.000 0.000 0.359 37 H C -0.099 175.383 175.328 0.257 0.000 1.113 37 H CA -0.361 55.813 56.048 0.209 0.000 1.422 37 H CB 1.085 31.027 29.762 0.300 0.000 1.443 37 H HN 0.385 nan 8.280 nan 0.000 0.591 38 E N 2.188 122.508 120.200 0.201 0.000 2.227 38 E HA 0.340 4.690 4.350 0.000 0.000 0.268 38 E C -0.449 176.063 176.600 -0.147 0.000 0.907 38 E CA -0.809 55.628 56.400 0.063 0.000 0.786 38 E CB 2.603 32.304 29.700 0.001 0.000 1.191 38 E HN 0.341 nan 8.360 nan 0.000 0.411 39 I N 1.709 122.109 120.570 -0.283 0.000 2.465 39 I HA 0.292 4.462 4.170 0.000 0.000 0.291 39 I C -0.238 175.742 176.117 -0.228 0.000 1.014 39 I CA -0.593 60.453 61.300 -0.422 0.000 1.093 39 I CB 1.556 39.027 38.000 -0.882 0.000 1.267 39 I HN 0.343 nan 8.210 nan 0.000 0.431 40 Q N 3.759 123.439 119.800 -0.201 0.000 2.290 40 Q HA 0.362 4.702 4.340 0.000 0.000 0.269 40 Q C -1.352 174.638 176.000 -0.017 0.000 1.016 40 Q CA -0.663 55.079 55.803 -0.103 0.000 0.754 40 Q CB 2.831 31.441 28.738 -0.214 0.000 1.247 40 Q HN 0.394 nan 8.270 nan 0.000 0.451 41 D N 3.692 124.143 120.400 0.084 0.000 2.425 41 D HA 0.528 5.168 4.640 0.000 0.000 0.240 41 D C -1.310 175.068 176.300 0.131 0.000 1.080 41 D CA -0.248 53.876 54.000 0.207 0.000 0.836 41 D CB 0.914 42.019 40.800 0.507 0.000 1.125 41 D HN 0.449 nan 8.370 nan 0.000 0.525 42 L N 2.786 124.072 121.223 0.105 0.000 2.350 42 L HA 0.519 4.859 4.340 0.000 0.000 0.260 42 L C 0.030 176.935 176.870 0.059 0.000 1.015 42 L CA -0.979 53.836 54.840 -0.041 0.000 0.821 42 L CB 2.419 44.432 42.059 -0.077 0.000 1.370 42 L HN 0.292 nan 8.230 nan 0.000 0.416 43 N N 0.826 119.502 118.700 -0.041 0.000 2.626 43 N HA 0.441 5.181 4.740 0.000 0.000 0.249 43 N C -1.608 173.887 175.510 -0.026 0.000 1.021 43 N CA -0.330 52.755 53.050 0.058 0.000 0.886 43 N CB 1.531 40.103 38.487 0.141 0.000 1.149 43 N HN 0.256 nan 8.380 nan 0.000 0.517 44 V N 2.313 122.219 119.914 -0.013 0.000 2.481 44 V HA 0.412 4.532 4.120 0.000 0.000 0.286 44 V C 0.330 176.400 176.094 -0.041 0.000 1.042 44 V CA -0.191 62.093 62.300 -0.026 0.000 0.928 44 V CB 1.523 33.342 31.823 -0.005 0.000 0.986 44 V HN 0.526 nan 8.190 nan 0.000 0.462 45 T N 3.335 117.859 114.554 -0.051 0.000 2.841 45 T HA 0.447 4.797 4.350 0.000 0.000 0.285 45 T C -0.425 174.205 174.700 -0.116 0.000 0.991 45 T CA -0.344 61.703 62.100 -0.089 0.000 0.966 45 T CB 1.438 70.243 68.868 -0.105 0.000 0.962 45 T HN 0.715 nan 8.240 nan 0.000 0.438 46 S N 3.667 119.265 115.700 -0.170 0.000 2.519 46 S HA 0.594 5.064 4.470 0.000 0.000 0.309 46 S C -1.208 173.081 174.600 -0.519 0.000 1.100 46 S CA -0.621 57.407 58.200 -0.285 0.000 1.059 46 S CB 0.822 64.021 63.200 -0.002 0.000 1.008 46 S HN 0.674 nan 8.310 nan 0.000 0.478 47 Q N 3.352 122.663 119.800 -0.814 0.000 2.359 47 Q HA 0.553 4.893 4.340 0.000 0.000 0.274 47 Q C -1.293 174.232 176.000 -0.791 0.000 1.074 47 Q CA -0.746 54.631 55.803 -0.711 0.000 0.810 47 Q CB 2.289 30.727 28.738 -0.499 0.000 1.342 47 Q HN 0.639 nan 8.270 nan 0.000 0.427 48 L N 1.304 122.158 121.223 -0.615 0.000 2.334 48 L HA 0.698 5.038 4.340 0.000 0.000 0.270 48 L C -0.294 176.645 176.870 0.115 0.000 1.018 48 L CA -0.898 53.789 54.840 -0.256 0.000 0.811 48 L CB 1.504 43.480 42.059 -0.139 0.000 1.271 48 L HN 0.407 nan 8.230 nan 0.000 0.443 49 R N 0.169 120.803 120.500 0.223 0.000 2.686 49 R HA 0.821 5.161 4.340 0.000 0.000 0.283 49 R C -0.377 176.002 176.300 0.133 0.000 0.978 49 R CA -0.470 55.787 56.100 0.262 0.000 0.897 49 R CB 2.309 32.653 30.300 0.074 0.000 1.192 49 R HN 0.884 nan 8.270 nan 0.000 0.457 50 G N 0.871 109.606 108.800 -0.108 0.000 2.455 50 G HA2 -0.042 3.918 3.960 0.000 0.000 0.223 50 G HA3 -0.042 3.918 3.960 0.000 0.000 0.223 50 G C -1.780 172.774 174.900 -0.576 0.000 1.226 50 G CA -0.696 44.197 45.100 -0.344 0.000 0.948 50 G HN 0.514 nan 8.290 nan 0.000 0.478 51 D N 0.297 120.346 120.400 -0.585 0.000 2.411 51 D HA 0.556 5.196 4.640 0.000 0.000 0.225 51 D C -0.272 175.763 176.300 -0.441 0.000 1.156 51 D CA -0.441 53.336 54.000 -0.373 0.000 0.874 51 D CB -0.280 40.443 40.800 -0.128 0.000 1.034 51 D HN 0.228 nan 8.370 nan 0.000 0.502 52 F N 2.246 122.279 119.950 0.138 0.000 2.850 52 F HA 0.195 4.722 4.527 0.000 0.000 0.329 52 F C 1.689 177.588 175.800 0.165 0.000 1.182 52 F CA -0.648 57.441 58.000 0.148 0.000 1.270 52 F CB 0.653 39.755 39.000 0.170 0.000 0.979 52 F HN 0.279 nan 8.300 nan 0.000 0.506 53 E N 1.908 122.216 120.200 0.180 0.000 2.038 53 E HA -0.205 4.145 4.350 0.000 0.000 0.195 53 E C 2.298 178.961 176.600 0.105 0.000 1.000 53 E CA 1.919 58.381 56.400 0.104 0.000 0.803 53 E CB -0.081 29.645 29.700 0.044 0.000 0.750 53 E HN 0.339 nan 8.360 nan 0.000 0.448 54 A N 0.739 123.591 122.820 0.054 0.000 1.902 54 A HA -0.041 4.279 4.320 0.000 0.000 0.217 54 A C 2.453 180.022 177.584 -0.025 0.000 1.181 54 A CA 2.146 54.172 52.037 -0.018 0.000 0.623 54 A CB -1.084 17.849 19.000 -0.111 0.000 0.818 54 A HN 0.400 nan 8.150 nan 0.000 0.443 55 A N -0.744 122.070 122.820 -0.009 0.000 1.908 55 A HA -0.196 4.124 4.320 0.000 0.000 0.218 55 A C 1.971 179.466 177.584 -0.148 0.000 1.181 55 A CA 2.109 54.077 52.037 -0.115 0.000 0.627 55 A CB -0.804 18.092 19.000 -0.173 0.000 0.818 55 A HN 0.687 nan 8.150 nan 0.000 0.445 56 H N -0.760 118.278 119.070 -0.052 0.000 2.372 56 H HA -0.014 4.542 4.556 0.000 0.000 0.301 56 H C 2.569 177.872 175.328 -0.041 0.000 1.065 56 H CA 2.022 58.042 56.048 -0.047 0.000 1.364 56 H CB -0.163 29.588 29.762 -0.018 0.000 1.406 56 H HN 0.648 nan 8.280 nan 0.000 0.521 57 T N -3.006 111.603 114.554 0.092 0.000 3.054 57 T HA 0.266 4.616 4.350 0.000 0.000 0.259 57 T C 1.713 176.410 174.700 -0.004 0.000 1.092 57 T CA 0.615 62.735 62.100 0.034 0.000 1.121 57 T CB 0.206 69.090 68.868 0.026 0.000 0.912 57 T HN 0.292 nan 8.240 nan 0.000 0.489 58 A N -0.073 122.733 122.820 -0.024 0.000 2.551 58 A HA 0.713 5.033 4.320 0.000 0.000 0.252 58 A C 1.743 179.288 177.584 -0.065 0.000 1.199 58 A CA 0.414 52.425 52.037 -0.044 0.000 0.972 58 A CB -0.235 18.737 19.000 -0.048 0.000 1.153 58 A HN 1.235 nan 8.150 nan 0.000 0.559 59 G N 0.513 109.263 108.800 -0.084 0.000 2.155 59 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 59 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 59 G C -0.076 174.752 174.900 -0.119 0.000 0.983 59 G CA 0.481 45.517 45.100 -0.107 0.000 0.676 59 G HN 0.739 nan 8.290 nan 0.000 0.528 60 D N 0.415 120.739 120.400 -0.126 0.000 2.352 60 D HA 0.302 4.942 4.640 0.000 0.000 0.245 60 D C 1.139 177.323 176.300 -0.193 0.000 1.224 60 D CA -0.568 53.341 54.000 -0.152 0.000 0.879 60 D CB 0.002 40.705 40.800 -0.161 0.000 1.057 60 D HN 0.117 nan 8.370 nan 0.000 0.491 61 N N 3.259 121.851 118.700 -0.180 0.000 2.362 61 N HA 0.042 4.782 4.740 0.000 0.000 0.204 61 N C 1.245 176.635 175.510 -0.200 0.000 1.166 61 N CA 0.118 53.053 53.050 -0.192 0.000 0.831 61 N CB 0.633 39.026 38.487 -0.158 0.000 1.008 61 N HN 0.515 nan 8.380 nan 0.000 0.472 62 A N 0.358 123.015 122.820 -0.272 0.000 1.978 62 A HA -0.180 4.140 4.320 0.000 0.000 0.220 62 A C 1.421 178.780 177.584 -0.375 0.000 1.170 62 A CA 1.311 53.167 52.037 -0.302 0.000 0.636 62 A CB -0.381 18.389 19.000 -0.384 0.000 0.810 62 A HN 0.283 nan 8.150 nan 0.000 0.448 63 H N -1.416 117.356 119.070 -0.497 0.000 2.553 63 H HA 0.220 4.776 4.556 0.000 0.000 0.265 63 H C 0.121 175.380 175.328 -0.115 0.000 0.964 63 H CA -0.110 55.462 56.048 -0.795 0.000 1.156 63 H CB -0.191 29.093 29.762 -0.797 0.000 1.411 63 H HN 0.168 nan 8.280 nan 0.000 0.558 64 V N 2.920 122.805 119.914 -0.047 0.000 2.287 64 V HA 0.004 4.124 4.120 0.000 0.000 0.246 64 V C 0.466 176.579 176.094 0.032 0.000 1.165 64 V CA -0.326 61.898 62.300 -0.126 0.000 1.088 64 V CB -0.095 31.530 31.823 -0.329 0.000 1.242 64 V HN -0.035 nan 8.190 nan 0.000 0.497 65 V N 5.239 125.239 119.914 0.143 0.000 2.458 65 V HA 0.145 4.265 4.120 0.000 0.000 0.287 65 V C 1.244 177.384 176.094 0.077 0.000 1.009 65 V CA 0.088 62.400 62.300 0.019 0.000 1.091 65 V CB 0.299 31.986 31.823 -0.226 0.000 0.960 65 V HN 0.932 nan 8.190 nan 0.000 0.476 66 A N 4.711 127.567 122.820 0.060 0.000 2.587 66 A HA 0.149 4.469 4.320 0.000 0.000 0.235 66 A C 1.713 179.309 177.584 0.020 0.000 1.044 66 A CA 0.605 52.673 52.037 0.051 0.000 0.754 66 A CB 0.018 19.044 19.000 0.044 0.000 0.968 66 A HN 1.174 nan 8.150 nan 0.000 0.509 67 T N -0.401 114.164 114.554 0.018 0.000 2.915 67 T HA -0.174 4.176 4.350 0.000 0.000 0.269 67 T C 1.242 175.923 174.700 -0.032 0.000 1.071 67 T CA 1.845 63.909 62.100 -0.060 0.000 1.132 67 T CB -0.378 68.464 68.868 -0.043 0.000 0.878 67 T HN 0.728 nan 8.240 nan 0.000 0.479 68 D N 1.108 121.512 120.400 0.006 0.000 2.144 68 D HA -0.084 4.556 4.640 0.000 0.000 0.199 68 D C 2.160 178.490 176.300 0.050 0.000 0.984 68 D CA 1.464 55.482 54.000 0.030 0.000 0.834 68 D CB -0.379 40.441 40.800 0.034 0.000 0.955 68 D HN 0.387 nan 8.370 nan 0.000 0.465 69 T N -0.196 114.392 114.554 0.056 0.000 2.777 69 T HA -0.153 4.197 4.350 0.000 0.000 0.266 69 T C 1.879 176.647 174.700 0.114 0.000 1.040 69 T CA 1.105 63.263 62.100 0.098 0.000 1.141 69 T CB -0.241 68.707 68.868 0.133 0.000 0.868 69 T HN 0.280 nan 8.240 nan 0.000 0.444 70 Q N 0.661 120.492 119.800 0.052 0.000 2.084 70 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 70 Q C 2.419 178.436 176.000 0.029 0.000 0.978 70 Q CA 1.221 57.050 55.803 0.045 0.000 0.844 70 Q CB -0.181 28.405 28.738 -0.253 0.000 0.898 70 Q HN 0.425 nan 8.270 nan 0.000 0.426 71 K N 0.679 121.081 120.400 0.004 0.000 2.063 71 K HA -0.186 4.134 4.320 0.000 0.000 0.208 71 K C 1.580 178.224 176.600 0.072 0.000 1.048 71 K CA 1.360 57.656 56.287 0.014 0.000 0.928 71 K CB 0.046 32.593 32.500 0.079 0.000 0.713 71 K HN 0.154 nan 8.250 nan 0.000 0.442 72 N N 0.293 119.061 118.700 0.113 0.000 2.166 72 N HA -0.105 4.635 4.740 0.000 0.000 0.186 72 N C 1.643 177.182 175.510 0.050 0.000 1.019 72 N CA 1.692 54.830 53.050 0.147 0.000 0.856 72 N CB -0.629 37.924 38.487 0.110 0.000 0.993 72 N HN 0.241 nan 8.380 nan 0.000 0.426 73 T N 0.929 115.439 114.554 -0.074 0.000 2.833 73 T HA -0.039 4.311 4.350 0.000 0.000 0.269 73 T C 2.171 176.585 174.700 -0.477 0.000 1.054 73 T CA 0.615 62.474 62.100 -0.401 0.000 1.135 73 T CB -0.242 68.293 68.868 -0.555 0.000 0.869 73 T HN -0.026 nan 8.240 nan 0.000 0.466 74 V N 0.397 120.146 119.914 -0.276 0.000 2.261 74 V HA -0.189 3.931 4.120 0.000 0.000 0.246 74 V C 2.140 178.216 176.094 -0.030 0.000 1.047 74 V CA 1.652 63.818 62.300 -0.223 0.000 1.015 74 V CB -0.731 30.898 31.823 -0.324 0.000 0.642 74 V HN 0.471 nan 8.190 nan 0.000 0.446 75 Y N 0.511 120.871 120.300 0.100 0.000 2.242 75 Y HA -0.053 4.498 4.550 0.000 0.000 0.291 75 Y C 2.501 178.483 175.900 0.137 0.000 1.137 75 Y CA 0.998 59.169 58.100 0.118 0.000 1.181 75 Y CB -1.134 37.367 38.460 0.069 0.000 0.989 75 Y HN 0.176 nan 8.280 nan 0.000 0.527 76 A N -0.067 122.901 122.820 0.248 0.000 1.883 76 A HA -0.193 4.128 4.320 0.000 0.000 0.217 76 A C 2.182 179.982 177.584 0.360 0.000 1.186 76 A CA 1.581 53.758 52.037 0.233 0.000 0.624 76 A CB -1.372 17.724 19.000 0.161 0.000 0.822 76 A HN 0.509 nan 8.150 nan 0.000 0.444 77 F N -0.139 119.849 119.950 0.064 0.000 2.234 77 F HA -0.140 4.387 4.527 0.000 0.000 0.299 77 F C 2.848 178.813 175.800 0.275 0.000 1.087 77 F CA 0.281 58.340 58.000 0.097 0.000 1.340 77 F CB -0.084 38.902 39.000 -0.023 0.000 1.031 77 F HN 0.328 nan 8.300 nan 0.000 0.500 78 A N 0.524 123.653 122.820 0.514 0.000 1.978 78 A HA -0.284 4.036 4.320 0.000 0.000 0.220 78 A C 1.984 179.711 177.584 0.238 0.000 1.170 78 A CA 1.830 54.072 52.037 0.340 0.000 0.636 78 A CB -0.728 18.409 19.000 0.229 0.000 0.810 78 A HN 0.283 nan 8.150 nan 0.000 0.448 79 R N 0.888 121.509 120.500 0.201 0.000 2.119 79 R HA -0.178 4.162 4.340 0.000 0.000 0.246 79 R C 1.022 177.364 176.300 0.070 0.000 1.146 79 R CA 2.283 58.450 56.100 0.112 0.000 0.962 79 R CB -0.708 29.654 30.300 0.104 0.000 0.863 79 R HN 0.539 nan 8.270 nan 0.000 0.442 80 D N -0.341 120.112 120.400 0.088 0.000 2.348 80 D HA 0.112 4.752 4.640 0.000 0.000 0.216 80 D C 0.785 177.108 176.300 0.038 0.000 0.970 80 D CA 1.261 55.283 54.000 0.038 0.000 0.889 80 D CB -0.153 40.648 40.800 0.001 0.000 0.912 80 D HN 0.484 nan 8.370 nan 0.000 0.524 81 G N 1.095 109.941 108.800 0.077 0.000 2.787 81 G HA2 -0.042 3.918 3.960 0.000 0.000 0.685 81 G HA3 -0.042 3.918 3.960 0.000 0.000 0.685 81 G C -0.649 174.320 174.900 0.114 0.000 1.437 81 G CA -0.452 44.617 45.100 -0.050 0.000 0.872 81 G HN 0.236 nan 8.290 nan 0.000 0.566 82 F N -2.729 117.174 119.950 -0.078 0.000 2.615 82 F HA 0.806 5.333 4.527 0.000 0.000 0.312 82 F C 0.730 176.509 175.800 -0.035 0.000 1.119 82 F CA -0.426 57.556 58.000 -0.031 0.000 0.979 82 F CB 0.818 39.818 39.000 0.000 0.000 1.266 82 F HN 1.220 nan 8.300 nan 0.000 0.444 83 A N 1.334 124.211 122.820 0.096 0.000 1.930 83 A HA 0.289 4.609 4.320 0.000 0.000 0.217 83 A C 0.995 178.638 177.584 0.099 0.000 1.175 83 A CA 1.932 53.997 52.037 0.047 0.000 0.627 83 A CB -0.740 18.305 19.000 0.076 0.000 0.815 83 A HN 1.138 nan 8.150 nan 0.000 0.443 84 T N -6.616 108.066 114.554 0.213 0.000 2.864 84 T HA 0.450 4.800 4.350 0.000 0.000 0.299 84 T C 0.609 175.451 174.700 0.236 0.000 1.166 84 T CA 0.232 62.451 62.100 0.198 0.000 1.007 84 T CB 1.164 70.142 68.868 0.183 0.000 1.219 84 T HN -0.061 nan 8.240 nan 0.000 0.506 85 T N 0.906 115.524 114.554 0.106 0.000 2.708 85 T HA -0.065 4.285 4.350 0.000 0.000 0.266 85 T C 1.643 176.279 174.700 -0.107 0.000 1.037 85 T CA 1.967 64.071 62.100 0.007 0.000 1.146 85 T CB -0.440 68.378 68.868 -0.084 0.000 0.865 85 T HN 0.769 nan 8.240 nan 0.000 0.435 86 E N 0.992 121.022 120.200 -0.284 0.000 2.085 86 E HA -0.139 4.211 4.350 0.000 0.000 0.194 86 E C 2.172 178.548 176.600 -0.372 0.000 0.994 86 E CA 1.047 57.124 56.400 -0.540 0.000 0.801 86 E CB -0.182 28.645 29.700 -1.456 0.000 0.743 86 E HN 0.620 nan 8.360 nan 0.000 0.453 87 E N -0.263 119.815 120.200 -0.203 0.000 2.110 87 E HA -0.219 4.131 4.350 0.000 0.000 0.193 87 E C 1.815 178.419 176.600 0.005 0.000 0.988 87 E CA 0.822 57.206 56.400 -0.028 0.000 0.804 87 E CB -0.177 29.589 29.700 0.111 0.000 0.745 87 E HN 0.287 nan 8.360 nan 0.000 0.458 88 F N 1.487 121.323 119.950 -0.191 0.000 2.134 88 F HA -0.109 4.418 4.527 0.000 0.000 0.299 88 F C 1.962 177.594 175.800 -0.280 0.000 1.097 88 F CA 1.260 59.055 58.000 -0.341 0.000 1.264 88 F CB -0.284 38.204 39.000 -0.854 0.000 1.001 88 F HN 0.002 nan 8.300 nan 0.000 0.479 89 L N -0.592 120.470 121.223 -0.268 0.000 2.093 89 L HA -0.217 4.123 4.340 0.000 0.000 0.208 89 L C 2.508 179.169 176.870 -0.349 0.000 1.085 89 L CA 0.936 55.583 54.840 -0.322 0.000 0.755 89 L CB -0.759 41.213 42.059 -0.144 0.000 0.904 89 L HN 0.175 nan 8.230 nan 0.000 0.435 90 L N -0.407 120.667 121.223 -0.249 0.000 2.042 90 L HA -0.244 4.097 4.340 0.000 0.000 0.210 90 L C 2.872 179.579 176.870 -0.270 0.000 1.076 90 L CA 1.288 55.998 54.840 -0.217 0.000 0.749 90 L CB -0.454 41.531 42.059 -0.123 0.000 0.893 90 L HN 0.261 nan 8.230 nan 0.000 0.432 91 R N 0.379 120.726 120.500 -0.255 0.000 2.081 91 R HA -0.169 4.171 4.340 0.000 0.000 0.235 91 R C 2.322 178.475 176.300 -0.245 0.000 1.131 91 R CA 1.391 57.353 56.100 -0.230 0.000 0.960 91 R CB -0.194 29.983 30.300 -0.205 0.000 0.856 91 R HN 0.301 nan 8.270 nan 0.000 0.436 92 L N -0.413 120.547 121.223 -0.438 0.000 2.027 92 L HA -0.070 4.270 4.340 0.000 0.000 0.206 92 L C 2.612 178.970 176.870 -0.853 0.000 1.074 92 L CA 1.414 55.910 54.840 -0.574 0.000 0.745 92 L CB -0.806 40.829 42.059 -0.707 0.000 0.898 92 L HN 0.457 nan 8.230 nan 0.000 0.433 93 G N 0.234 108.267 108.800 -1.278 0.000 2.446 93 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 93 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 93 G C 1.657 176.148 174.900 -0.683 0.000 1.168 93 G CA 0.693 44.768 45.100 -1.709 0.000 0.771 93 G HN 0.319 nan 8.290 nan 0.000 0.551 94 K N -0.473 119.690 120.400 -0.396 0.000 2.211 94 K HA -0.066 4.254 4.320 0.000 0.000 0.203 94 K C 2.183 178.672 176.600 -0.185 0.000 1.050 94 K CA 1.135 57.295 56.287 -0.212 0.000 0.945 94 K CB -0.209 32.197 32.500 -0.157 0.000 0.732 94 K HN 0.532 nan 8.250 nan 0.000 0.451 95 H N 0.157 119.044 119.070 -0.306 0.000 2.321 95 H HA -0.102 4.454 4.556 0.000 0.000 0.300 95 H C 1.520 176.656 175.328 -0.320 0.000 1.087 95 H CA 1.769 57.623 56.048 -0.322 0.000 1.319 95 H CB -0.058 29.481 29.762 -0.371 0.000 1.379 95 H HN 0.066 nan 8.280 nan 0.000 0.501 96 F N 0.299 120.146 119.950 -0.171 0.000 2.234 96 F HA -0.052 4.475 4.527 0.000 0.000 0.296 96 F C 2.854 178.687 175.800 0.054 0.000 1.089 96 F CA 1.451 59.462 58.000 0.019 0.000 1.343 96 F CB -0.904 38.250 39.000 0.256 0.000 1.040 96 F HN 0.364 nan 8.300 nan 0.000 0.498 97 T N -1.886 112.768 114.554 0.165 0.000 2.737 97 T HA -0.167 4.183 4.350 0.000 0.000 0.265 97 T C 1.694 176.365 174.700 -0.049 0.000 1.038 97 T CA 1.540 63.698 62.100 0.097 0.000 1.144 97 T CB -0.595 68.327 68.868 0.090 0.000 0.866 97 T HN 0.298 nan 8.240 nan 0.000 0.434 98 E N 1.095 121.220 120.200 -0.124 0.000 2.208 98 E HA 0.113 4.463 4.350 0.000 0.000 0.193 98 E C 2.396 178.813 176.600 -0.305 0.000 0.988 98 E CA 0.564 56.854 56.400 -0.183 0.000 0.828 98 E CB -0.358 29.243 29.700 -0.166 0.000 0.763 98 E HN 0.688 nan 8.360 nan 0.000 0.478 99 G N 0.072 108.606 108.800 -0.443 0.000 2.623 99 G HA2 -0.033 3.927 3.960 0.000 0.000 0.214 99 G HA3 -0.033 3.927 3.960 0.000 0.000 0.214 99 G C 0.066 174.249 174.900 -1.194 0.000 1.138 99 G CA 0.082 44.701 45.100 -0.802 0.000 0.794 99 G HN 0.014 nan 8.290 nan 0.000 0.535 100 F N 0.290 119.980 119.950 -0.433 0.000 2.562 100 F HA 0.338 4.865 4.527 0.000 0.000 0.319 100 F C 0.245 175.564 175.800 -0.800 0.000 1.154 100 F CA -1.359 56.142 58.000 -0.830 0.000 0.931 100 F CB 1.876 40.271 39.000 -1.008 0.000 1.198 100 F HN -0.133 nan 8.300 nan 0.000 0.444 101 D N 1.810 121.850 120.400 -0.601 0.000 2.149 101 D HA -0.202 4.438 4.640 0.000 0.000 0.198 101 D C 1.808 177.978 176.300 -0.218 0.000 0.990 101 D CA 1.736 55.563 54.000 -0.289 0.000 0.839 101 D CB -0.144 40.594 40.800 -0.103 0.000 0.948 101 D HN 0.775 nan 8.370 nan 0.000 0.460 102 W N 1.027 122.268 121.300 -0.098 0.000 2.800 102 W HA 0.224 4.884 4.660 0.000 0.000 0.249 102 W C 0.237 176.616 176.519 -0.233 0.000 1.294 102 W CA -0.306 56.873 57.345 -0.276 0.000 1.402 102 W CB -0.515 28.538 29.460 -0.678 0.000 1.126 102 W HN -0.347 nan 8.180 nan 0.000 0.652 103 V N 3.335 123.063 119.914 -0.309 0.000 2.348 103 V HA 0.148 4.268 4.120 0.000 0.000 0.270 103 V C 1.144 177.229 176.094 -0.016 0.000 1.037 103 V CA 0.518 62.791 62.300 -0.045 0.000 0.872 103 V CB 0.709 32.585 31.823 0.089 0.000 1.002 103 V HN 0.308 nan 8.190 nan 0.000 0.464 104 T N 0.719 115.276 114.554 0.004 0.000 3.054 104 T HA 0.544 4.894 4.350 0.000 0.000 0.255 104 T C 0.664 175.408 174.700 0.073 0.000 1.035 104 T CA 0.394 62.505 62.100 0.017 0.000 0.941 104 T CB 0.536 69.398 68.868 -0.010 0.000 1.026 104 T HN 0.950 nan 8.240 nan 0.000 0.533 105 G N -1.177 107.701 108.800 0.130 0.000 2.341 105 G HA2 0.608 4.569 3.960 0.000 0.000 0.299 105 G HA3 0.608 4.569 3.960 0.000 0.000 0.299 105 G C -0.640 174.362 174.900 0.170 0.000 1.274 105 G CA -0.128 45.081 45.100 0.181 0.000 0.853 105 G HN 0.933 nan 8.290 nan 0.000 0.493 106 G N -1.336 107.455 108.800 -0.015 0.000 2.317 106 G HA2 0.608 4.569 3.960 0.000 0.000 0.293 106 G HA3 0.608 4.569 3.960 0.000 0.000 0.293 106 G C -1.776 172.656 174.900 -0.780 0.000 1.287 106 G CA -0.177 44.568 45.100 -0.591 0.000 0.850 106 G HN 0.846 nan 8.290 nan 0.000 0.515 107 R N -0.041 119.751 120.500 -1.180 0.000 2.518 107 R HA 0.406 4.746 4.340 0.000 0.000 0.296 107 R C -1.679 174.100 176.300 -0.869 0.000 1.080 107 R CA -0.758 54.926 56.100 -0.694 0.000 0.922 107 R CB 1.032 31.096 30.300 -0.394 0.000 1.184 107 R HN 0.524 nan 8.270 nan 0.000 0.445 108 W N 3.942 125.174 121.300 -0.115 0.000 2.361 108 W HA 0.618 5.278 4.660 0.000 0.000 0.314 108 W C -0.449 175.983 176.519 -0.146 0.000 1.041 108 W CA -0.721 56.543 57.345 -0.136 0.000 1.241 108 W CB 1.990 31.369 29.460 -0.134 0.000 1.279 108 W HN 0.595 nan 8.180 nan 0.000 0.436 109 A N 2.388 125.195 122.820 -0.021 0.000 2.386 109 A HA 1.037 5.357 4.320 0.000 0.000 0.308 109 A C -1.185 176.357 177.584 -0.069 0.000 1.128 109 A CA -0.631 51.366 52.037 -0.066 0.000 0.789 109 A CB 1.907 20.844 19.000 -0.104 0.000 1.325 109 A HN 0.758 nan 8.150 nan 0.000 0.437 110 A N 0.102 122.857 122.820 -0.108 0.000 2.594 110 A HA 0.650 4.970 4.320 0.000 0.000 0.296 110 A C -1.316 176.139 177.584 -0.215 0.000 1.061 110 A CA -0.459 51.496 52.037 -0.136 0.000 0.689 110 A CB 0.974 19.907 19.000 -0.112 0.000 1.280 110 A HN 0.780 nan 8.150 nan 0.000 0.406 111 Q N 0.694 120.309 119.800 -0.308 0.000 2.282 111 Q HA 0.527 4.867 4.340 0.000 0.000 0.260 111 Q C -0.720 174.808 176.000 -0.786 0.000 0.964 111 Q CA -0.422 55.076 55.803 -0.509 0.000 0.880 111 Q CB 2.271 30.685 28.738 -0.540 0.000 1.286 111 Q HN 0.692 nan 8.270 nan 0.000 0.445 112 Q N 2.948 122.284 119.800 -0.772 0.000 2.322 112 Q HA 0.410 4.750 4.340 0.000 0.000 0.265 112 Q C -1.514 173.894 176.000 -0.986 0.000 0.985 112 Q CA -0.425 54.909 55.803 -0.783 0.000 0.849 112 Q CB 0.882 29.257 28.738 -0.605 0.000 1.274 112 Q HN 0.518 nan 8.270 nan 0.000 0.449 113 F N 2.884 122.600 119.950 -0.390 0.000 2.422 113 F HA 0.465 4.992 4.527 0.000 0.000 0.333 113 F C -0.336 175.203 175.800 -0.435 0.000 1.095 113 F CA -0.815 56.963 58.000 -0.370 0.000 1.038 113 F CB 0.993 39.897 39.000 -0.161 0.000 1.156 113 F HN 0.442 nan 8.300 nan 0.000 0.483 114 F N 0.754 120.762 119.950 0.097 0.000 2.399 114 F HA 0.445 4.972 4.527 0.000 0.000 0.334 114 F C -0.782 174.978 175.800 -0.067 0.000 1.097 114 F CA -0.820 57.225 58.000 0.074 0.000 1.076 114 F CB 1.109 40.150 39.000 0.069 0.000 1.162 114 F HN 0.354 nan 8.300 nan 0.000 0.495 115 W N 1.803 123.262 121.300 0.264 0.000 2.819 115 W HA 0.434 5.094 4.660 0.000 0.000 0.337 115 W C -1.041 175.619 176.519 0.235 0.000 1.077 115 W CA -0.583 56.874 57.345 0.187 0.000 1.226 115 W CB 1.451 30.936 29.460 0.042 0.000 1.419 115 W HN 0.289 nan 8.180 nan 0.000 0.502 116 D N 1.582 122.271 120.400 0.481 0.000 2.342 116 D HA 0.385 5.025 4.640 0.000 0.000 0.243 116 D C -0.129 176.425 176.300 0.424 0.000 1.019 116 D CA -0.878 53.342 54.000 0.366 0.000 0.864 116 D CB 1.606 42.535 40.800 0.215 0.000 1.315 116 D HN 0.143 nan 8.370 nan 0.000 0.468 117 R N 0.725 121.400 120.500 0.293 0.000 2.594 117 R HA 0.356 4.696 4.340 0.000 0.000 0.272 117 R C 0.190 176.517 176.300 0.046 0.000 1.074 117 R CA -0.355 55.796 56.100 0.085 0.000 1.105 117 R CB 0.856 31.151 30.300 -0.009 0.000 1.008 117 R HN 0.333 nan 8.270 nan 0.000 0.472 118 I N 3.553 124.099 120.570 -0.039 0.000 2.363 118 I HA -0.020 4.151 4.170 0.000 0.000 0.292 118 I C -0.163 175.949 176.117 -0.007 0.000 1.075 118 I CA 0.036 61.331 61.300 -0.009 0.000 1.333 118 I CB 0.263 38.233 38.000 -0.050 0.000 1.415 118 I HN 0.717 nan 8.210 nan 0.000 0.502 119 N N 4.588 123.293 118.700 0.009 0.000 2.705 119 N HA -0.265 4.475 4.740 0.000 0.000 0.255 119 N C 0.185 175.688 175.510 -0.011 0.000 1.008 119 N CA 0.965 54.017 53.050 0.003 0.000 0.742 119 N CB -1.027 37.461 38.487 0.002 0.000 0.906 119 N HN 0.790 nan 8.380 nan 0.000 0.541 120 D N -1.885 118.507 120.400 -0.013 0.000 2.911 120 D HA -0.301 4.339 4.640 0.000 0.000 0.227 120 D C -0.140 176.108 176.300 -0.087 0.000 1.164 120 D CA 1.139 55.117 54.000 -0.035 0.000 0.782 120 D CB -0.760 40.021 40.800 -0.031 0.000 1.094 120 D HN 0.694 nan 8.370 nan 0.000 0.425 121 H N 0.184 119.125 119.070 -0.215 0.000 2.771 121 H HA 0.055 4.611 4.556 0.000 0.000 0.364 121 H C 0.863 175.955 175.328 -0.393 0.000 1.133 121 H CA 0.897 56.756 56.048 -0.316 0.000 1.423 121 H CB 0.973 30.506 29.762 -0.381 0.000 1.425 121 H HN 0.070 nan 8.280 nan 0.000 0.606 122 D N 0.653 120.731 120.400 -0.537 0.000 2.183 122 D HA -0.110 4.530 4.640 0.000 0.000 0.203 122 D C 0.975 177.164 176.300 -0.186 0.000 0.969 122 D CA 1.367 55.188 54.000 -0.300 0.000 0.842 122 D CB 0.071 40.689 40.800 -0.303 0.000 0.957 122 D HN 0.734 nan 8.370 nan 0.000 0.484 123 H N -2.420 116.646 119.070 -0.007 0.000 2.885 123 H HA 0.694 5.250 4.556 0.000 0.000 0.237 123 H C -0.891 174.227 175.328 -0.350 0.000 1.229 123 H CA -0.522 55.405 56.048 -0.202 0.000 0.947 123 H CB -0.119 29.439 29.762 -0.341 0.000 2.223 123 H HN -0.056 nan 8.280 nan 0.000 0.628 124 A N 1.265 123.555 122.820 -0.883 0.000 2.398 124 A HA 0.646 4.967 4.320 0.000 0.000 0.301 124 A C -1.719 175.426 177.584 -0.733 0.000 1.041 124 A CA -0.494 51.149 52.037 -0.658 0.000 0.711 124 A CB 1.424 19.874 19.000 -0.917 0.000 1.240 124 A HN 0.205 nan 8.150 nan 0.000 0.420 125 F N 0.403 120.362 119.950 0.016 0.000 2.650 125 F HA 0.779 5.306 4.527 0.000 0.000 0.320 125 F C 0.537 176.544 175.800 0.345 0.000 1.091 125 F CA -0.685 57.423 58.000 0.179 0.000 0.962 125 F CB 2.115 41.244 39.000 0.215 0.000 1.363 125 F HN 0.595 nan 8.300 nan 0.000 0.482 126 S N 0.255 116.329 115.700 0.622 0.000 2.526 126 S HA 0.748 5.218 4.470 0.000 0.000 0.293 126 S C -1.017 173.734 174.600 0.252 0.000 1.092 126 S CA -0.938 57.511 58.200 0.415 0.000 0.980 126 S CB 2.156 65.472 63.200 0.193 0.000 1.048 126 S HN 0.695 nan 8.310 nan 0.000 0.483 127 R N 1.849 122.188 120.500 -0.269 0.000 2.347 127 R HA 0.316 4.656 4.340 0.000 0.000 0.304 127 R C -0.482 175.624 176.300 -0.323 0.000 1.072 127 R CA -0.020 55.590 56.100 -0.817 0.000 0.980 127 R CB -0.048 29.579 30.300 -1.121 0.000 0.986 127 R HN 0.755 nan 8.270 nan 0.000 0.448 128 N N 3.354 121.927 118.700 -0.212 0.000 2.500 128 N HA 0.097 4.837 4.740 0.000 0.000 0.236 128 N C -0.693 174.804 175.510 -0.020 0.000 1.022 128 N CA -0.131 52.896 53.050 -0.038 0.000 0.935 128 N CB 0.739 39.268 38.487 0.071 0.000 1.147 128 N HN 0.609 nan 8.380 nan 0.000 0.512 129 K N 1.194 121.564 120.400 -0.049 0.000 2.417 129 K HA 0.144 4.464 4.320 0.000 0.000 0.196 129 K C 0.886 177.503 176.600 0.028 0.000 1.023 129 K CA -0.017 56.255 56.287 -0.025 0.000 1.122 129 K CB 0.389 32.844 32.500 -0.075 0.000 0.850 129 K HN 0.353 nan 8.250 nan 0.000 0.521 130 S N 1.489 117.213 115.700 0.041 0.000 2.474 130 S HA -0.112 4.359 4.470 0.000 0.000 0.235 130 S C 0.445 175.087 174.600 0.070 0.000 0.997 130 S CA 0.838 59.060 58.200 0.037 0.000 0.949 130 S CB -0.214 62.998 63.200 0.019 0.000 0.766 130 S HN 0.530 nan 8.310 nan 0.000 0.517 131 E N -0.913 119.375 120.200 0.145 0.000 2.407 131 E HA 0.564 4.914 4.350 0.000 0.000 0.279 131 E C -1.880 174.906 176.600 0.309 0.000 1.012 131 E CA -0.927 55.594 56.400 0.201 0.000 0.800 131 E CB 1.505 31.334 29.700 0.214 0.000 1.276 131 E HN -0.117 nan 8.360 nan 0.000 0.452 132 V N 1.418 121.489 119.914 0.261 0.000 2.531 132 V HA 0.470 4.590 4.120 0.000 0.000 0.301 132 V C -0.242 175.948 176.094 0.160 0.000 1.034 132 V CA -0.790 61.619 62.300 0.181 0.000 0.865 132 V CB 1.670 33.569 31.823 0.126 0.000 0.995 132 V HN 0.692 nan 8.190 nan 0.000 0.424 133 R N 2.727 123.238 120.500 0.018 0.000 2.404 133 R HA 0.715 5.055 4.340 0.000 0.000 0.291 133 R C -0.107 176.086 176.300 -0.177 0.000 1.025 133 R CA -0.025 56.066 56.100 -0.015 0.000 0.991 133 R CB 1.441 31.566 30.300 -0.291 0.000 1.053 133 R HN 0.919 nan 8.270 nan 0.000 0.479 134 T N -0.021 114.460 114.554 -0.122 0.000 2.901 134 T HA 0.857 5.207 4.350 0.000 0.000 0.293 134 T C -1.037 173.540 174.700 -0.204 0.000 1.084 134 T CA -0.793 61.201 62.100 -0.178 0.000 1.008 134 T CB 2.015 70.800 68.868 -0.139 0.000 1.170 134 T HN 0.707 nan 8.240 nan 0.000 0.509 135 A N 0.665 123.366 122.820 -0.199 0.000 2.577 135 A HA 0.685 5.005 4.320 0.000 0.000 0.297 135 A C -1.527 175.955 177.584 -0.170 0.000 1.060 135 A CA -0.747 51.170 52.037 -0.200 0.000 0.697 135 A CB 1.620 20.506 19.000 -0.189 0.000 1.281 135 A HN 1.115 nan 8.150 nan 0.000 0.402 136 V N 2.464 122.271 119.914 -0.178 0.000 2.569 136 V HA 0.535 4.655 4.120 0.000 0.000 0.301 136 V C -1.006 175.019 176.094 -0.116 0.000 1.044 136 V CA -0.375 61.837 62.300 -0.146 0.000 0.874 136 V CB 1.515 33.226 31.823 -0.187 0.000 1.002 136 V HN 0.983 nan 8.190 nan 0.000 0.424 137 L N 4.247 125.458 121.223 -0.019 0.000 2.296 137 L HA 0.719 5.059 4.340 0.000 0.000 0.286 137 L C -0.298 176.644 176.870 0.120 0.000 1.023 137 L CA 0.297 55.169 54.840 0.054 0.000 0.812 137 L CB 1.524 43.656 42.059 0.122 0.000 1.223 137 L HN 0.795 nan 8.230 nan 0.000 0.421 138 E N 4.953 125.197 120.200 0.074 0.000 2.218 138 E HA 0.480 4.830 4.350 0.000 0.000 0.263 138 E C -1.405 175.287 176.600 0.153 0.000 0.879 138 E CA -0.489 55.960 56.400 0.081 0.000 0.762 138 E CB 1.323 31.022 29.700 -0.001 0.000 1.166 138 E HN 0.673 nan 8.360 nan 0.000 0.415 139 I N 2.928 123.641 120.570 0.239 0.000 2.354 139 I HA 0.229 4.399 4.170 0.000 0.000 0.292 139 I C -0.226 175.977 176.117 0.143 0.000 0.989 139 I CA -0.509 60.919 61.300 0.215 0.000 1.188 139 I CB 1.912 40.096 38.000 0.307 0.000 1.342 139 I HN 0.342 nan 8.210 nan 0.000 0.457 140 S N 4.817 120.576 115.700 0.098 0.000 2.542 140 S HA 0.597 5.067 4.470 0.000 0.000 0.245 140 S C 0.392 175.021 174.600 0.048 0.000 1.325 140 S CA 0.263 58.499 58.200 0.060 0.000 1.176 140 S CB 0.260 63.482 63.200 0.036 0.000 1.045 140 S HN 1.098 nan 8.310 nan 0.000 0.481 141 G N 3.704 112.532 108.800 0.047 0.000 2.620 141 G HA2 -0.370 3.590 3.960 0.000 0.000 0.315 141 G HA3 -0.370 3.590 3.960 0.000 0.000 0.315 141 G C 1.290 176.208 174.900 0.031 0.000 1.179 141 G CA 0.833 45.950 45.100 0.029 0.000 0.971 141 G HN 1.284 nan 8.290 nan 0.000 0.544 142 S N 0.970 116.685 115.700 0.024 0.000 2.470 142 S HA 0.108 4.579 4.470 0.000 0.000 0.225 142 S C 1.040 175.661 174.600 0.036 0.000 1.006 142 S CA 1.384 59.597 58.200 0.022 0.000 0.934 142 S CB -0.195 63.014 63.200 0.015 0.000 0.778 142 S HN 0.792 nan 8.310 nan 0.000 0.517 143 E N 1.068 121.297 120.200 0.048 0.000 2.338 143 E HA 0.153 4.503 4.350 0.000 0.000 0.272 143 E C -0.910 175.740 176.600 0.083 0.000 1.029 143 E CA -0.125 56.316 56.400 0.068 0.000 0.872 143 E CB 0.450 30.196 29.700 0.077 0.000 1.015 143 E HN 0.388 nan 8.360 nan 0.000 0.417 144 Q N 2.376 122.227 119.800 0.085 0.000 2.347 144 Q HA 0.501 4.841 4.340 0.000 0.000 0.265 144 Q C -1.406 174.646 176.000 0.085 0.000 1.024 144 Q CA -0.656 55.197 55.803 0.082 0.000 0.731 144 Q CB 2.126 30.900 28.738 0.060 0.000 1.245 144 Q HN 0.576 nan 8.270 nan 0.000 0.472 145 A N 3.924 126.787 122.820 0.071 0.000 2.304 145 A HA 0.750 5.070 4.320 0.000 0.000 0.323 145 A C -0.705 176.847 177.584 -0.053 0.000 1.195 145 A CA -0.491 51.539 52.037 -0.011 0.000 0.826 145 A CB 0.572 19.519 19.000 -0.089 0.000 1.184 145 A HN 0.762 nan 8.150 nan 0.000 0.496 146 I N 2.689 123.245 120.570 -0.023 0.000 2.436 146 I HA 0.388 4.558 4.170 0.000 0.000 0.289 146 I C -0.929 175.134 176.117 -0.090 0.000 1.010 146 I CA -0.807 60.491 61.300 -0.003 0.000 1.098 146 I CB 2.149 40.251 38.000 0.169 0.000 1.266 146 I HN 0.290 nan 8.210 nan 0.000 0.434 147 V N 5.684 125.439 119.914 -0.266 0.000 2.378 147 V HA 0.663 4.783 4.120 0.000 0.000 0.288 147 V C 0.269 176.087 176.094 -0.459 0.000 1.016 147 V CA -0.389 61.644 62.300 -0.446 0.000 0.840 147 V CB 1.532 32.975 31.823 -0.634 0.000 0.994 147 V HN 0.844 nan 8.190 nan 0.000 0.431 148 A N 3.810 126.188 122.820 -0.737 0.000 2.281 148 A HA 1.041 5.361 4.320 0.000 0.000 0.329 148 A C 0.318 177.108 177.584 -1.322 0.000 1.122 148 A CA 0.104 51.668 52.037 -0.788 0.000 0.850 148 A CB 1.663 20.357 19.000 -0.511 0.000 1.207 148 A HN 1.261 nan 8.150 nan 0.000 0.495 149 G N -1.258 106.994 108.800 -0.913 0.000 2.550 149 G HA2 0.536 4.496 3.960 0.000 0.000 0.293 149 G HA3 0.536 4.496 3.960 0.000 0.000 0.293 149 G C -1.727 173.154 174.900 -0.032 0.000 1.402 149 G CA -0.215 44.454 45.100 -0.719 0.000 0.784 149 G HN 1.153 nan 8.290 nan 0.000 0.482 150 I N 0.050 120.723 120.570 0.173 0.000 2.722 150 I HA 0.696 4.866 4.170 0.000 0.000 0.295 150 I C -1.083 175.129 176.117 0.159 0.000 1.161 150 I CA -0.813 60.657 61.300 0.283 0.000 1.032 150 I CB 2.224 40.419 38.000 0.325 0.000 1.244 150 I HN 0.884 nan 8.210 nan 0.000 0.421 151 E N 4.524 124.803 120.200 0.133 0.000 2.433 151 E HA 0.561 4.911 4.350 0.000 0.000 0.278 151 E C 0.091 176.732 176.600 0.069 0.000 0.976 151 E CA -0.481 55.964 56.400 0.074 0.000 0.793 151 E CB 1.826 31.556 29.700 0.050 0.000 1.311 151 E HN 0.914 nan 8.360 nan 0.000 0.460 152 G N 0.566 109.383 108.800 0.027 0.000 2.168 152 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 152 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 152 G C -0.176 174.726 174.900 0.002 0.000 0.977 152 G CA 0.442 45.550 45.100 0.014 0.000 0.659 152 G HN 0.452 nan 8.290 nan 0.000 0.533 153 L N 2.893 124.112 121.223 -0.007 0.000 2.334 153 L HA 0.606 4.946 4.340 0.000 0.000 0.286 153 L C 0.551 177.360 176.870 -0.103 0.000 1.108 153 L CA -0.272 54.546 54.840 -0.036 0.000 0.875 153 L CB 0.185 42.228 42.059 -0.027 0.000 1.246 153 L HN 0.091 nan 8.230 nan 0.000 0.439 154 T N 4.968 119.463 114.554 -0.099 0.000 2.794 154 T HA 0.543 4.893 4.350 0.000 0.000 0.296 154 T C -0.059 174.540 174.700 -0.168 0.000 0.949 154 T CA -0.160 61.858 62.100 -0.135 0.000 1.101 154 T CB 0.835 69.647 68.868 -0.092 0.000 0.905 154 T HN 0.509 nan 8.240 nan 0.000 0.516 155 V N 2.179 121.930 119.914 -0.271 0.000 3.040 155 V HA 0.913 5.033 4.120 0.000 0.000 0.312 155 V C -0.929 175.054 176.094 -0.184 0.000 1.115 155 V CA -1.196 60.924 62.300 -0.299 0.000 0.998 155 V CB 2.077 33.490 31.823 -0.682 0.000 1.042 155 V HN 0.825 nan 8.190 nan 0.000 0.433 156 L N 1.293 122.544 121.223 0.046 0.000 2.505 156 L HA 0.652 4.992 4.340 0.000 0.000 0.259 156 L C -1.127 175.826 176.870 0.139 0.000 0.952 156 L CA -0.510 54.376 54.840 0.077 0.000 0.840 156 L CB 2.253 44.234 42.059 -0.130 0.000 1.358 156 L HN 0.807 nan 8.230 nan 0.000 0.409 157 K N 2.019 122.445 120.400 0.043 0.000 2.292 157 K HA 0.345 4.665 4.320 0.000 0.000 0.257 157 K C 0.417 176.931 176.600 -0.142 0.000 0.940 157 K CA -0.235 55.996 56.287 -0.093 0.000 0.811 157 K CB 2.035 34.391 32.500 -0.240 0.000 1.120 157 K HN 0.738 nan 8.250 nan 0.000 0.428 158 S N 0.275 115.900 115.700 -0.124 0.000 2.496 158 S HA -0.007 4.463 4.470 0.000 0.000 0.224 158 S C 0.958 175.507 174.600 -0.085 0.000 0.996 158 S CA 0.364 58.475 58.200 -0.148 0.000 0.927 158 S CB 0.231 63.371 63.200 -0.100 0.000 0.774 158 S HN 0.654 nan 8.310 nan 0.000 0.524 159 T N -1.018 113.499 114.554 -0.061 0.000 2.653 159 T HA 0.517 4.867 4.350 0.000 0.000 0.306 159 T C -0.120 174.560 174.700 -0.034 0.000 1.426 159 T CA 0.285 62.376 62.100 -0.014 0.000 1.008 159 T CB 0.835 69.721 68.868 0.030 0.000 1.692 159 T HN 1.098 nan 8.240 nan 0.000 0.483 160 G N 1.008 109.820 108.800 0.020 0.000 2.225 160 G HA2 0.001 3.961 3.960 0.000 0.000 0.264 160 G HA3 0.001 3.961 3.960 0.000 0.000 0.264 160 G C -0.032 174.743 174.900 -0.209 0.000 1.060 160 G CA 0.864 45.981 45.100 0.029 0.000 0.833 160 G HN 1.223 nan 8.290 nan 0.000 0.498 161 S N -0.486 115.107 115.700 -0.179 0.000 2.566 161 S HA 0.695 5.165 4.470 0.000 0.000 0.273 161 S C -0.602 173.954 174.600 -0.075 0.000 1.157 161 S CA 0.322 58.401 58.200 -0.202 0.000 0.938 161 S CB 1.403 64.520 63.200 -0.139 0.000 1.087 161 S HN 1.020 nan 8.310 nan 0.000 0.474 162 E N 2.553 122.719 120.200 -0.056 0.000 2.446 162 E HA 0.729 5.079 4.350 0.000 0.000 0.276 162 E C -1.790 174.902 176.600 0.154 0.000 0.969 162 E CA -0.995 55.467 56.400 0.104 0.000 0.800 162 E CB 1.579 31.398 29.700 0.199 0.000 1.341 162 E HN 0.356 nan 8.360 nan 0.000 0.460 163 F N 1.489 121.447 119.950 0.013 0.000 2.689 163 F HA 0.429 4.956 4.527 0.000 0.000 0.332 163 F C -1.793 174.124 175.800 0.196 0.000 1.209 163 F CA 0.007 57.996 58.000 -0.019 0.000 1.028 163 F CB 1.401 40.410 39.000 0.015 0.000 1.291 163 F HN 0.790 nan 8.300 nan 0.000 0.500 164 H N 2.035 120.999 119.070 -0.176 0.000 2.987 164 H HA 0.626 5.182 4.556 0.000 0.000 0.316 164 H C 0.207 175.386 175.328 -0.248 0.000 1.380 164 H CA -1.344 54.612 56.048 -0.153 0.000 1.160 164 H CB 1.287 31.007 29.762 -0.071 0.000 1.865 164 H HN 0.939 nan 8.280 nan 0.000 0.521 165 G N -0.376 108.301 108.800 -0.205 0.000 2.157 165 G HA2 -0.227 3.734 3.960 0.000 0.000 0.239 165 G HA3 -0.227 3.734 3.960 0.000 0.000 0.239 165 G C -0.052 174.726 174.900 -0.203 0.000 0.982 165 G CA 0.065 45.068 45.100 -0.161 0.000 0.650 165 G HN 0.882 nan 8.290 nan 0.000 0.527 166 F N 0.359 120.164 119.950 -0.241 0.000 2.380 166 F HA 0.765 5.292 4.527 0.000 0.000 0.325 166 F C -1.354 174.409 175.800 -0.062 0.000 1.136 166 F CA -3.276 54.622 58.000 -0.170 0.000 1.171 166 F CB -0.708 38.155 39.000 -0.230 0.000 1.230 166 F HN -0.041 nan 8.300 nan 0.000 0.554 167 P HA 0.205 nan 4.420 nan 0.000 0.268 167 P C -1.105 176.280 177.300 0.140 0.000 1.208 167 P CA -0.300 62.860 63.100 0.099 0.000 0.777 167 P CB 0.440 32.213 31.700 0.122 0.000 0.875 168 R N 1.885 122.420 120.500 0.058 0.000 2.487 168 R HA 0.217 4.557 4.340 0.000 0.000 0.288 168 R C -0.185 176.149 176.300 0.058 0.000 1.394 168 R CA -0.630 55.514 56.100 0.072 0.000 1.155 168 R CB 0.847 31.142 30.300 -0.007 0.000 1.156 168 R HN 0.560 nan 8.270 nan 0.000 0.553 169 D N 1.455 121.910 120.400 0.091 0.000 2.511 169 D HA 0.008 4.648 4.640 0.000 0.000 0.276 169 D C 0.775 177.073 176.300 -0.004 0.000 1.220 169 D CA -0.717 53.317 54.000 0.056 0.000 1.077 169 D CB 0.747 41.618 40.800 0.118 0.000 1.126 169 D HN 0.292 nan 8.370 nan 0.000 0.583 170 K N -1.338 118.984 120.400 -0.131 0.000 2.504 170 K HA -0.089 4.231 4.320 0.000 0.000 0.195 170 K C 0.517 176.905 176.600 -0.352 0.000 1.036 170 K CA 0.834 56.953 56.287 -0.280 0.000 0.984 170 K CB -0.391 31.856 32.500 -0.422 0.000 0.788 170 K HN 0.307 nan 8.250 nan 0.000 0.488 171 Y N 1.215 121.541 120.300 0.042 0.000 2.485 171 Y HA 0.207 4.757 4.550 0.000 0.000 0.260 171 Y C 0.028 175.964 175.900 0.060 0.000 1.173 171 Y CA -0.388 57.738 58.100 0.043 0.000 1.252 171 Y CB 0.666 39.148 38.460 0.037 0.000 1.123 171 Y HN -0.104 nan 8.280 nan 0.000 0.524 172 T N 0.342 115.002 114.554 0.175 0.000 2.771 172 T HA 0.246 4.596 4.350 0.000 0.000 0.291 172 T C 1.143 175.933 174.700 0.151 0.000 0.954 172 T CA 0.264 62.476 62.100 0.186 0.000 1.045 172 T CB 1.196 70.193 68.868 0.214 0.000 0.917 172 T HN 0.422 nan 8.240 nan 0.000 0.484 173 T N 0.596 115.246 114.554 0.160 0.000 2.980 173 T HA 0.191 4.541 4.350 0.000 0.000 0.252 173 T C 0.663 175.464 174.700 0.169 0.000 0.962 173 T CA -0.489 61.689 62.100 0.130 0.000 0.932 173 T CB -0.210 68.713 68.868 0.093 0.000 1.188 173 T HN 0.316 nan 8.240 nan 0.000 0.500 174 L N 3.712 125.063 121.223 0.213 0.000 2.678 174 L HA 0.161 4.501 4.340 0.000 0.000 0.285 174 L C -0.075 177.017 176.870 0.369 0.000 1.233 174 L CA 0.514 55.508 54.840 0.257 0.000 0.920 174 L CB -0.036 42.138 42.059 0.191 0.000 1.176 174 L HN 0.261 nan 8.230 nan 0.000 0.495 175 Q N 4.865 124.837 119.800 0.288 0.000 2.261 175 Q HA 0.229 4.569 4.340 0.000 0.000 0.252 175 Q C -0.257 175.950 176.000 0.346 0.000 0.915 175 Q CA -0.246 55.711 55.803 0.256 0.000 0.915 175 Q CB 0.990 29.829 28.738 0.168 0.000 1.204 175 Q HN 0.645 nan 8.270 nan 0.000 0.421 176 E N 0.795 121.164 120.200 0.282 0.000 2.408 176 E HA 0.194 4.544 4.350 0.000 0.000 0.259 176 E C -0.196 176.560 176.600 0.260 0.000 1.110 176 E CA 0.280 56.865 56.400 0.308 0.000 0.929 176 E CB 0.763 30.520 29.700 0.096 0.000 0.971 176 E HN 0.390 nan 8.360 nan 0.000 0.438 177 T N -0.706 114.036 114.554 0.313 0.000 2.889 177 T HA 0.235 4.585 4.350 0.000 0.000 0.315 177 T C 0.103 174.986 174.700 0.305 0.000 1.291 177 T CA -0.404 61.848 62.100 0.253 0.000 1.028 177 T CB 1.470 70.480 68.868 0.238 0.000 1.235 177 T HN 0.546 nan 8.240 nan 0.000 0.491 178 T N -0.641 114.044 114.554 0.219 0.000 3.044 178 T HA 0.362 4.712 4.350 0.000 0.000 0.260 178 T C -0.126 174.681 174.700 0.178 0.000 1.019 178 T CA -0.156 62.079 62.100 0.225 0.000 0.921 178 T CB 0.177 69.128 68.868 0.138 0.000 1.053 178 T HN 0.472 nan 8.240 nan 0.000 0.533 179 D N 1.326 121.821 120.400 0.158 0.000 2.613 179 D HA 0.368 5.008 4.640 0.000 0.000 0.230 179 D C -0.572 175.816 176.300 0.148 0.000 1.365 179 D CA -0.459 53.622 54.000 0.135 0.000 0.976 179 D CB 1.896 42.772 40.800 0.126 0.000 1.415 179 D HN 0.618 nan 8.370 nan 0.000 0.589 180 R N 2.074 122.645 120.500 0.119 0.000 2.781 180 R HA 0.632 4.972 4.340 0.000 0.000 0.268 180 R C -0.844 175.476 176.300 0.032 0.000 1.047 180 R CA -0.913 55.267 56.100 0.135 0.000 0.925 180 R CB 0.878 31.258 30.300 0.134 0.000 1.246 180 R HN 0.163 nan 8.270 nan 0.000 0.456 181 I N 1.098 121.649 120.570 -0.031 0.000 2.428 181 I HA 0.302 4.473 4.170 0.000 0.000 0.296 181 I C -0.879 175.147 176.117 -0.151 0.000 0.985 181 I CA -1.173 60.001 61.300 -0.210 0.000 1.260 181 I CB 1.788 39.483 38.000 -0.509 0.000 1.389 181 I HN 0.408 nan 8.210 nan 0.000 0.484 182 L N 6.862 127.998 121.223 -0.146 0.000 2.372 182 L HA 0.723 5.063 4.340 0.000 0.000 0.273 182 L C -0.710 176.162 176.870 0.003 0.000 0.989 182 L CA -0.093 54.711 54.840 -0.060 0.000 0.841 182 L CB 1.133 43.168 42.059 -0.040 0.000 1.225 182 L HN 0.619 nan 8.230 nan 0.000 0.414 183 A N 3.089 125.867 122.820 -0.069 0.000 2.393 183 A HA 0.893 5.213 4.320 0.000 0.000 0.306 183 A C -0.564 176.958 177.584 -0.103 0.000 1.050 183 A CA -0.280 51.702 52.037 -0.092 0.000 0.724 183 A CB 1.834 20.711 19.000 -0.205 0.000 1.248 183 A HN 0.644 nan 8.150 nan 0.000 0.424 184 T N 0.127 114.580 114.554 -0.169 0.000 2.792 184 T HA 0.502 4.852 4.350 0.000 0.000 0.303 184 T C -2.102 172.465 174.700 -0.222 0.000 1.310 184 T CA -0.561 61.425 62.100 -0.190 0.000 1.007 184 T CB 1.493 70.259 68.868 -0.170 0.000 1.335 184 T HN 0.539 nan 8.240 nan 0.000 0.504 185 D N 2.137 122.426 120.400 -0.185 0.000 2.349 185 D HA 0.370 5.010 4.640 0.000 0.000 0.232 185 D C -0.127 176.090 176.300 -0.138 0.000 1.071 185 D CA -0.147 53.758 54.000 -0.158 0.000 0.832 185 D CB 1.732 42.450 40.800 -0.136 0.000 1.086 185 D HN 0.327 nan 8.370 nan 0.000 0.504 186 V N 2.564 122.390 119.914 -0.147 0.000 2.390 186 V HA 0.032 4.152 4.120 0.000 0.000 0.260 186 V C 0.561 176.639 176.094 -0.028 0.000 1.043 186 V CA 0.285 62.521 62.300 -0.106 0.000 1.047 186 V CB -0.132 31.614 31.823 -0.128 0.000 1.066 186 V HN 0.385 nan 8.190 nan 0.000 0.481 187 S N 4.550 120.244 115.700 -0.010 0.000 2.520 187 S HA 0.763 5.233 4.470 0.000 0.000 0.324 187 S C 0.163 174.801 174.600 0.064 0.000 1.069 187 S CA -0.347 57.871 58.200 0.030 0.000 1.121 187 S CB 1.265 64.473 63.200 0.014 0.000 0.971 187 S HN 0.941 nan 8.310 nan 0.000 0.463 188 A N 4.049 126.947 122.820 0.131 0.000 2.401 188 A HA 0.897 5.217 4.320 0.000 0.000 0.310 188 A C -0.416 177.333 177.584 0.275 0.000 1.075 188 A CA -0.900 51.266 52.037 0.216 0.000 0.746 188 A CB 1.325 20.486 19.000 0.268 0.000 1.277 188 A HN 0.727 nan 8.150 nan 0.000 0.425 189 R N 0.254 120.937 120.500 0.306 0.000 2.604 189 R HA 0.519 4.859 4.340 0.000 0.000 0.281 189 R C -1.943 174.613 176.300 0.426 0.000 1.020 189 R CA -0.342 55.875 56.100 0.195 0.000 0.899 189 R CB 1.944 32.387 30.300 0.237 0.000 1.205 189 R HN 0.862 nan 8.270 nan 0.000 0.450 190 W N 1.290 122.638 121.300 0.080 0.000 2.915 190 W HA 0.581 5.241 4.660 0.000 0.000 0.337 190 W C -0.905 175.513 176.519 -0.169 0.000 1.102 190 W CA -1.248 56.097 57.345 0.001 0.000 1.224 190 W CB 0.945 30.324 29.460 -0.135 0.000 1.416 190 W HN 0.277 nan 8.180 nan 0.000 0.503 191 R N 3.018 123.595 120.500 0.129 0.000 2.229 191 R HA 0.348 4.688 4.340 0.000 0.000 0.328 191 R C -1.199 175.096 176.300 -0.009 0.000 1.009 191 R CA -0.670 55.386 56.100 -0.073 0.000 0.864 191 R CB 0.550 30.853 30.300 0.006 0.000 1.085 191 R HN 0.661 nan 8.270 nan 0.000 0.453 192 Y N 2.844 123.215 120.300 0.118 0.000 2.319 192 Y HA 0.047 4.597 4.550 0.000 0.000 0.328 192 Y C 1.394 177.348 175.900 0.089 0.000 1.133 192 Y CA -0.336 57.852 58.100 0.148 0.000 1.265 192 Y CB 1.057 39.625 38.460 0.179 0.000 1.218 192 Y HN 0.639 nan 8.280 nan 0.000 0.508 193 N N -0.140 118.721 118.700 0.267 0.000 2.336 193 N HA 0.001 4.741 4.740 0.000 0.000 0.189 193 N C -0.044 175.553 175.510 0.144 0.000 1.113 193 N CA 0.213 53.367 53.050 0.173 0.000 0.858 193 N CB 0.621 39.196 38.487 0.147 0.000 0.970 193 N HN 0.519 nan 8.380 nan 0.000 0.471 194 T N -0.463 114.184 114.554 0.155 0.000 2.942 194 T HA 0.190 4.540 4.350 0.000 0.000 0.327 194 T C 0.491 175.236 174.700 0.074 0.000 1.360 194 T CA -0.737 61.417 62.100 0.090 0.000 1.055 194 T CB 1.763 70.658 68.868 0.044 0.000 1.261 194 T HN -0.034 nan 8.240 nan 0.000 0.485 195 V N 1.103 121.060 119.914 0.071 0.000 3.541 195 V HA 0.413 4.533 4.120 0.000 0.000 0.267 195 V C 0.909 177.002 176.094 -0.002 0.000 1.213 195 V CA 0.866 63.236 62.300 0.117 0.000 1.149 195 V CB -0.642 31.264 31.823 0.139 0.000 0.822 195 V HN 0.863 nan 8.190 nan 0.000 0.462 196 E N 1.447 121.600 120.200 -0.079 0.000 1.856 196 E HA 0.430 4.780 4.350 0.000 0.000 0.263 196 E C -1.074 175.344 176.600 -0.303 0.000 1.137 196 E CA -0.114 56.199 56.400 -0.145 0.000 1.007 196 E CB 0.409 30.064 29.700 -0.074 0.000 1.117 196 E HN 0.475 nan 8.360 nan 0.000 0.438 197 V N 3.074 122.606 119.914 -0.636 0.000 2.841 197 V HA 0.088 4.208 4.120 0.000 0.000 0.310 197 V C -0.289 175.227 176.094 -0.962 0.000 1.090 197 V CA -1.074 60.709 62.300 -0.862 0.000 0.930 197 V CB 1.987 33.045 31.823 -1.274 0.000 1.014 197 V HN 0.488 nan 8.190 nan 0.000 0.425 198 D N 3.095 123.203 120.400 -0.488 0.000 2.508 198 D HA 0.158 4.799 4.640 0.000 0.000 0.224 198 D C 0.874 177.052 176.300 -0.202 0.000 1.171 198 D CA -0.033 53.814 54.000 -0.256 0.000 1.006 198 D CB 0.191 40.937 40.800 -0.090 0.000 1.073 198 D HN 0.348 nan 8.370 nan 0.000 0.513 199 F N 1.351 121.295 119.950 -0.011 0.000 2.063 199 F HA -0.232 4.295 4.527 0.000 0.000 0.298 199 F C 2.161 178.062 175.800 0.169 0.000 1.109 199 F CA 1.162 59.192 58.000 0.050 0.000 1.212 199 F CB -0.365 38.657 39.000 0.036 0.000 0.973 199 F HN 0.286 nan 8.300 nan 0.000 0.480 200 D N -0.065 120.526 120.400 0.319 0.000 2.117 200 D HA -0.132 4.508 4.640 0.000 0.000 0.197 200 D C 2.349 178.813 176.300 0.273 0.000 0.987 200 D CA 1.510 55.679 54.000 0.281 0.000 0.829 200 D CB -0.674 40.247 40.800 0.202 0.000 0.961 200 D HN 0.265 nan 8.370 nan 0.000 0.460 201 A N 0.592 123.523 122.820 0.186 0.000 1.898 201 A HA -0.110 4.210 4.320 0.000 0.000 0.216 201 A C 2.523 180.204 177.584 0.162 0.000 1.181 201 A CA 1.078 53.205 52.037 0.150 0.000 0.620 201 A CB -0.642 18.416 19.000 0.096 0.000 0.819 201 A HN 0.145 nan 8.150 nan 0.000 0.442 202 V N -1.365 118.642 119.914 0.154 0.000 2.427 202 V HA -0.256 3.864 4.120 0.000 0.000 0.248 202 V C 2.324 178.491 176.094 0.121 0.000 1.051 202 V CA 1.946 64.276 62.300 0.051 0.000 1.048 202 V CB -1.045 30.807 31.823 0.048 0.000 0.666 202 V HN 0.726 nan 8.190 nan 0.000 0.456 203 Y N 1.619 122.069 120.300 0.251 0.000 2.145 203 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 203 Y C 2.403 178.406 175.900 0.170 0.000 1.145 203 Y CA 1.746 60.054 58.100 0.348 0.000 1.148 203 Y CB -0.492 38.211 38.460 0.405 0.000 0.981 203 Y HN 0.142 nan 8.280 nan 0.000 0.507 204 A N -0.867 122.094 122.820 0.235 0.000 1.902 204 A HA -0.203 4.117 4.320 0.000 0.000 0.217 204 A C 2.483 180.046 177.584 -0.034 0.000 1.181 204 A CA 1.946 54.029 52.037 0.078 0.000 0.623 204 A CB -1.405 17.680 19.000 0.141 0.000 0.818 204 A HN 0.538 nan 8.150 nan 0.000 0.443 205 S N -0.644 115.062 115.700 0.010 0.000 2.356 205 S HA -0.127 4.343 4.470 0.000 0.000 0.223 205 S C 1.933 176.491 174.600 -0.071 0.000 1.032 205 S CA 1.646 59.864 58.200 0.030 0.000 1.005 205 S CB -0.543 62.780 63.200 0.205 0.000 0.867 205 S HN 0.296 nan 8.310 nan 0.000 0.449 206 V N 2.645 122.411 119.914 -0.248 0.000 2.287 206 V HA -0.175 3.945 4.120 0.000 0.000 0.248 206 V C 2.721 178.583 176.094 -0.387 0.000 1.053 206 V CA 2.328 64.349 62.300 -0.465 0.000 1.027 206 V CB -0.863 30.332 31.823 -1.047 0.000 0.646 206 V HN 0.523 nan 8.190 nan 0.000 0.447 207 R N 0.291 120.557 120.500 -0.390 0.000 2.083 207 R HA -0.162 4.179 4.340 0.000 0.000 0.237 207 R C 2.331 178.528 176.300 -0.173 0.000 1.137 207 R CA 2.001 57.919 56.100 -0.303 0.000 0.951 207 R CB -0.801 29.270 30.300 -0.382 0.000 0.851 207 R HN 0.529 nan 8.270 nan 0.000 0.434 208 G N 0.908 109.629 108.800 -0.133 0.000 2.418 208 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 208 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 208 G C 1.490 176.352 174.900 -0.063 0.000 1.158 208 G CA 0.682 45.737 45.100 -0.074 0.000 0.771 208 G HN 0.250 nan 8.290 nan 0.000 0.545 209 L N -0.056 121.118 121.223 -0.081 0.000 2.056 209 L HA 0.007 4.347 4.340 0.000 0.000 0.207 209 L C 2.904 179.736 176.870 -0.063 0.000 1.078 209 L CA 0.516 55.314 54.840 -0.069 0.000 0.749 209 L CB -0.419 41.591 42.059 -0.081 0.000 0.901 209 L HN 0.171 nan 8.230 nan 0.000 0.433 210 L N -0.950 120.216 121.223 -0.095 0.000 2.012 210 L HA -0.249 4.091 4.340 0.000 0.000 0.210 210 L C 2.566 179.439 176.870 0.004 0.000 1.073 210 L CA 0.884 55.686 54.840 -0.063 0.000 0.748 210 L CB -0.507 41.491 42.059 -0.102 0.000 0.891 210 L HN 0.249 nan 8.230 nan 0.000 0.431 211 L N 0.153 121.371 121.223 -0.009 0.000 2.027 211 L HA -0.205 4.135 4.340 0.000 0.000 0.206 211 L C 2.564 179.491 176.870 0.095 0.000 1.074 211 L CA 1.690 56.559 54.840 0.049 0.000 0.745 211 L CB -1.126 40.938 42.059 0.008 0.000 0.898 211 L HN 0.255 nan 8.230 nan 0.000 0.433 212 K N -0.410 120.012 120.400 0.037 0.000 2.009 212 K HA -0.202 4.118 4.320 0.000 0.000 0.210 212 K C 2.042 178.660 176.600 0.030 0.000 1.049 212 K CA 1.679 57.981 56.287 0.025 0.000 0.929 212 K CB -0.089 32.410 32.500 -0.001 0.000 0.714 212 K HN 0.241 nan 8.250 nan 0.000 0.440 213 A N 0.649 123.488 122.820 0.032 0.000 1.902 213 A HA -0.172 4.148 4.320 0.000 0.000 0.217 213 A C 2.032 179.647 177.584 0.052 0.000 1.181 213 A CA 1.519 53.573 52.037 0.029 0.000 0.623 213 A CB -0.844 18.166 19.000 0.017 0.000 0.818 213 A HN 0.577 nan 8.150 nan 0.000 0.443 214 F N 0.884 120.812 119.950 -0.037 0.000 2.146 214 F HA 0.001 4.529 4.527 0.000 0.000 0.298 214 F C 2.406 178.185 175.800 -0.034 0.000 1.096 214 F CA 1.269 59.246 58.000 -0.038 0.000 1.275 214 F CB -0.373 38.598 39.000 -0.047 0.000 1.008 214 F HN 0.232 nan 8.300 nan 0.000 0.480 215 A N 0.147 122.921 122.820 -0.076 0.000 1.897 215 A HA -0.094 4.226 4.320 0.000 0.000 0.215 215 A C 2.042 179.535 177.584 -0.152 0.000 1.181 215 A CA 1.522 53.463 52.037 -0.160 0.000 0.620 215 A CB -0.696 18.317 19.000 0.022 0.000 0.821 215 A HN 0.553 nan 8.150 nan 0.000 0.443 216 E N -0.296 119.857 120.200 -0.079 0.000 2.442 216 E HA 0.018 4.368 4.350 0.000 0.000 0.195 216 E C -0.215 176.360 176.600 -0.042 0.000 1.030 216 E CA 0.204 56.575 56.400 -0.049 0.000 0.869 216 E CB -0.038 29.650 29.700 -0.020 0.000 0.857 216 E HN 0.352 nan 8.360 nan 0.000 0.505 217 T N 1.214 115.725 114.554 -0.073 0.000 2.794 217 T HA 0.041 4.391 4.350 0.000 0.000 0.296 217 T C -0.414 174.256 174.700 -0.050 0.000 0.949 217 T CA -0.171 61.905 62.100 -0.039 0.000 1.101 217 T CB 0.369 69.212 68.868 -0.041 0.000 0.905 217 T HN 0.113 nan 8.240 nan 0.000 0.516 218 H N 2.716 121.750 119.070 -0.060 0.000 3.015 218 H HA 0.332 4.888 4.556 0.000 0.000 0.268 218 H C 0.380 175.687 175.328 -0.036 0.000 1.113 218 H CA 0.024 56.042 56.048 -0.050 0.000 1.479 218 H CB 0.130 29.881 29.762 -0.018 0.000 1.493 218 H HN 0.469 nan 8.280 nan 0.000 0.486 219 S N 4.557 120.034 115.700 -0.371 0.000 2.505 219 S HA 0.133 4.603 4.470 0.000 0.000 0.276 219 S C 1.073 175.531 174.600 -0.236 0.000 1.274 219 S CA -0.611 57.444 58.200 -0.243 0.000 1.053 219 S CB 0.194 63.273 63.200 -0.201 0.000 0.919 219 S HN 0.803 nan 8.310 nan 0.000 0.490 220 L N 3.852 125.019 121.223 -0.093 0.000 2.616 220 L HA 0.512 4.852 4.340 0.000 0.000 0.229 220 L C 0.582 177.477 176.870 0.043 0.000 1.110 220 L CA 0.081 54.887 54.840 -0.057 0.000 0.884 220 L CB 0.170 42.214 42.059 -0.026 0.000 1.115 220 L HN 0.755 nan 8.230 nan 0.000 0.481 221 A N -0.987 121.864 122.820 0.053 0.000 2.569 221 A HA 0.247 4.567 4.320 0.000 0.000 0.292 221 A C -0.107 177.483 177.584 0.011 0.000 1.032 221 A CA -0.623 51.474 52.037 0.099 0.000 0.669 221 A CB 0.361 19.479 19.000 0.198 0.000 1.290 221 A HN -0.056 nan 8.150 nan 0.000 0.422 222 L N 0.063 121.261 121.223 -0.043 0.000 2.131 222 L HA -0.203 4.137 4.340 0.000 0.000 0.210 222 L C 2.362 179.245 176.870 0.022 0.000 1.092 222 L CA 1.988 56.817 54.840 -0.018 0.000 0.759 222 L CB -0.123 41.901 42.059 -0.059 0.000 0.903 222 L HN 1.009 nan 8.230 nan 0.000 0.435 223 Q N -0.731 119.084 119.800 0.025 0.000 2.124 223 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 223 Q C 2.069 178.120 176.000 0.086 0.000 0.977 223 Q CA 1.650 57.485 55.803 0.053 0.000 0.850 223 Q CB -0.182 28.585 28.738 0.047 0.000 0.901 223 Q HN 0.500 nan 8.270 nan 0.000 0.429 224 Q N -0.545 119.298 119.800 0.071 0.000 2.123 224 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 224 Q C 1.613 177.685 176.000 0.119 0.000 0.966 224 Q CA 1.494 57.351 55.803 0.090 0.000 0.845 224 Q CB 0.136 28.903 28.738 0.049 0.000 0.907 224 Q HN 0.378 nan 8.270 nan 0.000 0.439 225 T N 1.251 115.851 114.554 0.076 0.000 2.674 225 T HA -0.209 4.142 4.350 0.000 0.000 0.265 225 T C 1.716 176.479 174.700 0.105 0.000 1.039 225 T CA 1.641 63.786 62.100 0.075 0.000 1.150 225 T CB -0.239 68.672 68.868 0.072 0.000 0.864 225 T HN 0.368 nan 8.240 nan 0.000 0.427 226 M N -0.130 119.533 119.600 0.105 0.000 2.080 226 M HA -0.172 4.308 4.480 0.000 0.000 0.260 226 M C 2.135 178.481 176.300 0.076 0.000 1.068 226 M CA 1.747 57.096 55.300 0.081 0.000 1.109 226 M CB -0.324 32.316 32.600 0.067 0.000 1.342 226 M HN 0.334 nan 8.290 nan 0.000 0.405 227 Y N 1.349 121.656 120.300 0.012 0.000 2.128 227 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 227 Y C 2.176 178.081 175.900 0.008 0.000 1.154 227 Y CA 2.152 60.257 58.100 0.008 0.000 1.149 227 Y CB -0.237 38.229 38.460 0.009 0.000 0.976 227 Y HN 0.308 nan 8.280 nan 0.000 0.505 228 E N -0.077 120.169 120.200 0.077 0.000 2.153 228 E HA -0.212 4.138 4.350 0.000 0.000 0.194 228 E C 2.219 178.779 176.600 -0.067 0.000 0.988 228 E CA 1.579 57.980 56.400 0.001 0.000 0.811 228 E CB -0.421 29.319 29.700 0.067 0.000 0.746 228 E HN 0.631 nan 8.360 nan 0.000 0.466 229 M N -0.263 119.314 119.600 -0.037 0.000 2.099 229 M HA -0.061 4.419 4.480 0.000 0.000 0.262 229 M C 2.361 178.597 176.300 -0.106 0.000 1.067 229 M CA 1.757 57.030 55.300 -0.044 0.000 1.124 229 M CB -0.490 32.110 32.600 -0.000 0.000 1.353 229 M HN 0.125 nan 8.290 nan 0.000 0.410 230 G N -0.118 108.596 108.800 -0.144 0.000 2.402 230 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 230 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 230 G C 1.560 176.328 174.900 -0.221 0.000 1.162 230 G CA 0.766 45.763 45.100 -0.173 0.000 0.777 230 G HN 0.358 nan 8.290 nan 0.000 0.539 231 R N 0.557 120.852 120.500 -0.341 0.000 2.083 231 R HA -0.052 4.288 4.340 0.000 0.000 0.237 231 R C 2.856 179.060 176.300 -0.160 0.000 1.137 231 R CA 1.672 57.590 56.100 -0.303 0.000 0.951 231 R CB -0.445 29.626 30.300 -0.383 0.000 0.851 231 R HN 0.275 nan 8.270 nan 0.000 0.434 232 A N 0.033 122.774 122.820 -0.131 0.000 1.940 232 A HA -0.138 4.182 4.320 0.000 0.000 0.219 232 A C 2.246 179.778 177.584 -0.087 0.000 1.176 232 A CA 1.838 53.820 52.037 -0.091 0.000 0.631 232 A CB -0.512 18.443 19.000 -0.074 0.000 0.814 232 A HN 0.253 nan 8.150 nan 0.000 0.446 233 V N 0.335 120.188 119.914 -0.102 0.000 2.283 233 V HA -0.189 3.931 4.120 0.000 0.000 0.243 233 V C 2.391 178.466 176.094 -0.032 0.000 1.039 233 V CA 1.545 63.797 62.300 -0.080 0.000 1.016 233 V CB -0.639 31.073 31.823 -0.186 0.000 0.650 233 V HN 0.498 nan 8.190 nan 0.000 0.449 234 I N 0.301 120.837 120.570 -0.057 0.000 2.335 234 I HA -0.208 3.962 4.170 0.000 0.000 0.251 234 I C 2.472 178.577 176.117 -0.020 0.000 1.129 234 I CA 1.558 62.844 61.300 -0.022 0.000 1.402 234 I CB -1.221 36.755 38.000 -0.039 0.000 1.069 234 I HN 0.483 nan 8.210 nan 0.000 0.424 235 E N -0.000 120.171 120.200 -0.049 0.000 2.152 235 E HA -0.127 4.223 4.350 0.000 0.000 0.192 235 E C 2.029 178.583 176.600 -0.077 0.000 0.983 235 E CA 1.496 57.865 56.400 -0.051 0.000 0.818 235 E CB 0.043 29.710 29.700 -0.055 0.000 0.758 235 E HN 0.444 nan 8.360 nan 0.000 0.467 236 T N -0.581 113.902 114.554 -0.119 0.000 2.937 236 T HA -0.027 4.323 4.350 0.000 0.000 0.260 236 T C 0.122 174.581 174.700 -0.402 0.000 1.051 236 T CA 0.788 62.730 62.100 -0.264 0.000 1.141 236 T CB -0.043 68.617 68.868 -0.346 0.000 0.879 236 T HN 0.136 nan 8.240 nan 0.000 0.459 237 H N 0.822 119.871 119.070 -0.034 0.000 2.673 237 H HA 0.293 4.849 4.556 0.000 0.000 0.293 237 H C -1.979 173.367 175.328 0.029 0.000 1.065 237 H CA -2.039 54.010 56.048 0.000 0.000 1.236 237 H CB 1.464 31.231 29.762 0.007 0.000 1.389 237 H HN 0.023 nan 8.280 nan 0.000 0.481 238 P HA -0.183 nan 4.420 nan 0.000 0.222 238 P C 1.185 178.560 177.300 0.125 0.000 1.147 238 P CA 0.913 64.064 63.100 0.086 0.000 0.790 238 P CB 0.435 32.165 31.700 0.049 0.000 0.780 239 E N -0.370 119.934 120.200 0.173 0.000 2.502 239 E HA -0.008 4.342 4.350 0.000 0.000 0.194 239 E C 0.325 177.111 176.600 0.310 0.000 1.062 239 E CA 0.254 56.776 56.400 0.204 0.000 0.867 239 E CB -0.369 29.427 29.700 0.160 0.000 0.888 239 E HN 0.310 nan 8.360 nan 0.000 0.510 240 I N 1.770 122.497 120.570 0.262 0.000 2.362 240 I HA 0.122 4.293 4.170 0.000 0.000 0.289 240 I C 0.267 176.479 176.117 0.160 0.000 0.994 240 I CA -0.578 60.858 61.300 0.227 0.000 1.158 240 I CB 1.611 39.705 38.000 0.157 0.000 1.315 240 I HN -0.258 nan 8.210 nan 0.000 0.451 241 D N 4.097 124.594 120.400 0.162 0.000 2.216 241 D HA 0.004 4.644 4.640 0.000 0.000 0.208 241 D C 0.179 176.558 176.300 0.132 0.000 0.960 241 D CA 1.155 55.239 54.000 0.141 0.000 0.861 241 D CB 0.534 41.427 40.800 0.155 0.000 0.985 241 D HN 0.716 nan 8.370 nan 0.000 0.493 242 E N -0.710 119.589 120.200 0.164 0.000 2.407 242 E HA 0.475 4.825 4.350 0.000 0.000 0.279 242 E C -1.223 175.490 176.600 0.188 0.000 1.012 242 E CA -0.858 55.628 56.400 0.144 0.000 0.800 242 E CB 2.047 31.837 29.700 0.150 0.000 1.276 242 E HN -0.040 nan 8.360 nan 0.000 0.452 243 I N 0.974 121.610 120.570 0.109 0.000 2.512 243 I HA 0.409 4.579 4.170 0.000 0.000 0.287 243 I C -1.596 174.539 176.117 0.031 0.000 1.069 243 I CA -0.642 60.749 61.300 0.152 0.000 1.056 243 I CB 1.365 39.424 38.000 0.100 0.000 1.229 243 I HN 0.497 nan 8.210 nan 0.000 0.429 244 K N 7.977 128.377 120.400 0.001 0.000 2.164 244 K HA 0.702 5.022 4.320 0.000 0.000 0.258 244 K C -1.161 175.431 176.600 -0.014 0.000 0.951 244 K CA -0.733 55.478 56.287 -0.125 0.000 0.844 244 K CB 2.301 34.555 32.500 -0.410 0.000 1.099 244 K HN 0.565 nan 8.250 nan 0.000 0.435 245 M N 0.781 120.363 119.600 -0.028 0.000 2.457 245 M HA 0.224 4.704 4.480 0.000 0.000 0.300 245 M C -0.857 175.435 176.300 -0.012 0.000 1.141 245 M CA -0.641 54.661 55.300 0.003 0.000 0.901 245 M CB 2.538 35.143 32.600 0.008 0.000 1.687 245 M HN 0.414 nan 8.290 nan 0.000 0.449 246 S N 3.531 119.229 115.700 -0.003 0.000 2.718 246 S HA 0.644 5.115 4.470 0.000 0.000 0.294 246 S C -1.352 173.242 174.600 -0.011 0.000 1.157 246 S CA -0.631 57.568 58.200 -0.003 0.000 1.121 246 S CB 0.300 63.504 63.200 0.006 0.000 1.015 246 S HN 0.635 nan 8.310 nan 0.000 0.479 247 L N 7.167 128.381 121.223 -0.014 0.000 2.295 247 L HA 0.521 4.862 4.340 0.000 0.000 0.281 247 L C -2.190 174.662 176.870 -0.031 0.000 1.018 247 L CA -2.083 52.735 54.840 -0.037 0.000 0.841 247 L CB 1.803 43.840 42.059 -0.037 0.000 1.218 247 L HN 0.425 nan 8.230 nan 0.000 0.424 248 P HA 0.063 nan 4.420 nan 0.000 0.278 248 P C -0.893 176.343 177.300 -0.106 0.000 1.238 248 P CA -0.513 62.574 63.100 -0.023 0.000 0.794 248 P CB 1.226 32.819 31.700 -0.180 0.000 0.955 249 N N 2.936 121.553 118.700 -0.138 0.000 2.767 249 N HA 0.050 4.790 4.740 0.000 0.000 0.238 249 N C -0.279 174.924 175.510 -0.512 0.000 1.083 249 N CA -0.158 52.708 53.050 -0.307 0.000 0.964 249 N CB -0.100 38.178 38.487 -0.347 0.000 1.252 249 N HN 0.139 nan 8.380 nan 0.000 0.512 250 K N 2.968 123.190 120.400 -0.297 0.000 2.245 250 K HA 0.003 4.323 4.320 0.000 0.000 0.281 250 K C -0.346 176.139 176.600 -0.192 0.000 1.079 250 K CA -0.088 56.056 56.287 -0.239 0.000 1.000 250 K CB -0.239 32.195 32.500 -0.110 0.000 1.038 250 K HN 0.531 nan 8.250 nan 0.000 0.430 251 H N 1.786 120.757 119.070 -0.164 0.000 2.929 251 H HA 0.020 4.576 4.556 0.000 0.000 0.317 251 H C -0.362 174.650 175.328 -0.527 0.000 1.031 251 H CA 0.165 55.968 56.048 -0.407 0.000 1.466 251 H CB 0.226 29.564 29.762 -0.707 0.000 1.482 251 H HN 0.376 nan 8.280 nan 0.000 0.561 252 H N 3.556 122.427 119.070 -0.330 0.000 2.725 252 H HA 0.163 4.719 4.556 0.000 0.000 0.283 252 H C -0.795 174.556 175.328 0.038 0.000 1.110 252 H CA -0.620 55.348 56.048 -0.133 0.000 1.289 252 H CB -0.227 29.453 29.762 -0.136 0.000 1.400 252 H HN 0.467 nan 8.280 nan 0.000 0.493 253 F N 2.283 122.402 119.950 0.282 0.000 2.467 253 F HA 0.065 4.592 4.527 0.000 0.000 0.362 253 F C 0.557 176.522 175.800 0.275 0.000 1.090 253 F CA -0.738 57.429 58.000 0.279 0.000 1.202 253 F CB 0.437 39.577 39.000 0.233 0.000 1.113 253 F HN 0.352 nan 8.300 nan 0.000 0.541 254 L N 5.558 126.960 121.223 0.297 0.000 2.456 254 L HA 0.234 4.574 4.340 0.000 0.000 0.277 254 L C -0.327 176.547 176.870 0.005 0.000 1.124 254 L CA 0.031 54.790 54.840 -0.135 0.000 0.880 254 L CB -0.109 41.860 42.059 -0.151 0.000 1.192 254 L HN 0.347 nan 8.230 nan 0.000 0.463 255 V N 4.204 124.114 119.914 -0.006 0.000 2.673 255 V HA -0.014 4.106 4.120 0.000 0.000 0.303 255 V C 0.420 176.524 176.094 0.017 0.000 1.046 255 V CA -0.299 62.039 62.300 0.062 0.000 1.126 255 V CB 0.650 32.533 31.823 0.100 0.000 0.934 255 V HN 0.730 nan 8.190 nan 0.000 0.487 256 D N 4.407 124.811 120.400 0.007 0.000 2.374 256 D HA 0.194 4.834 4.640 0.000 0.000 0.240 256 D C 0.584 176.822 176.300 -0.105 0.000 1.229 256 D CA 0.075 54.043 54.000 -0.054 0.000 0.895 256 D CB 0.597 41.346 40.800 -0.085 0.000 1.046 256 D HN 0.486 nan 8.370 nan 0.000 0.498 257 L N 2.945 124.139 121.223 -0.048 0.000 2.607 257 L HA 0.097 4.438 4.340 0.000 0.000 0.228 257 L C 1.865 178.657 176.870 -0.131 0.000 1.123 257 L CA -0.160 54.694 54.840 0.025 0.000 0.890 257 L CB 0.053 42.231 42.059 0.197 0.000 1.103 257 L HN 0.339 nan 8.230 nan 0.000 0.468 258 Q N 1.586 121.280 119.800 -0.176 0.000 2.124 258 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 258 Q C -0.640 175.224 176.000 -0.226 0.000 0.977 258 Q CA 1.957 57.674 55.803 -0.144 0.000 0.850 258 Q CB -0.987 27.686 28.738 -0.109 0.000 0.901 258 Q HN 0.229 nan 8.270 nan 0.000 0.429 259 P HA -0.107 nan 4.420 nan 0.000 0.223 259 P C -0.032 177.064 177.300 -0.339 0.000 1.144 259 P CA 1.114 63.945 63.100 -0.448 0.000 0.783 259 P CB -0.094 31.223 31.700 -0.639 0.000 0.771 260 F N -2.498 117.447 119.950 -0.008 0.000 2.727 260 F HA 0.375 4.902 4.527 0.000 0.000 0.302 260 F C 1.589 177.387 175.800 -0.004 0.000 1.097 260 F CA -0.017 57.979 58.000 -0.006 0.000 1.330 260 F CB -0.175 38.821 39.000 -0.007 0.000 1.084 260 F HN -0.084 nan 8.300 nan 0.000 0.578 261 G N 1.166 110.014 108.800 0.080 0.000 2.137 261 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 261 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 261 G C -0.224 174.713 174.900 0.060 0.000 1.002 261 G CA -0.305 44.828 45.100 0.055 0.000 0.702 261 G HN 0.421 nan 8.290 nan 0.000 0.515 262 Q N 0.057 119.899 119.800 0.072 0.000 2.413 262 Q HA 0.527 4.867 4.340 0.000 0.000 0.276 262 Q C -0.707 175.315 176.000 0.037 0.000 1.099 262 Q CA -0.819 55.023 55.803 0.066 0.000 0.814 262 Q CB 1.887 30.689 28.738 0.107 0.000 1.379 262 Q HN 0.428 nan 8.270 nan 0.000 0.436 263 D N 0.162 120.579 120.400 0.029 0.000 2.437 263 D HA 0.222 4.862 4.640 0.000 0.000 0.259 263 D C -0.547 175.762 176.300 0.015 0.000 1.118 263 D CA -0.596 53.412 54.000 0.014 0.000 1.017 263 D CB 0.779 41.587 40.800 0.013 0.000 1.120 263 D HN 0.304 nan 8.370 nan 0.000 0.541 264 N N 0.204 118.903 118.700 -0.002 0.000 2.690 264 N HA 0.233 4.973 4.740 0.000 0.000 0.255 264 N C -2.686 172.809 175.510 -0.025 0.000 1.195 264 N CA -1.470 51.566 53.050 -0.023 0.000 0.790 264 N CB 1.342 39.794 38.487 -0.059 0.000 1.216 264 N HN 0.187 nan 8.380 nan 0.000 0.528 265 P HA 0.216 nan 4.420 nan 0.000 0.230 265 P C -0.786 176.547 177.300 0.055 0.000 1.791 265 P CA -0.059 63.058 63.100 0.029 0.000 1.020 265 P CB -0.490 31.233 31.700 0.038 0.000 1.977 266 N N 1.394 120.112 118.700 0.030 0.000 2.738 266 N HA -0.158 4.582 4.740 0.000 0.000 0.249 266 N C 0.426 176.099 175.510 0.272 0.000 1.047 266 N CA 0.966 54.102 53.050 0.143 0.000 0.707 266 N CB -1.150 37.480 38.487 0.239 0.000 0.937 266 N HN 0.564 nan 8.380 nan 0.000 0.545 267 E N -0.993 119.248 120.200 0.069 0.000 2.444 267 E HA 0.136 4.486 4.350 0.000 0.000 0.203 267 E C 0.126 176.851 176.600 0.208 0.000 0.847 267 E CA 0.127 56.660 56.400 0.220 0.000 1.142 267 E CB 0.606 30.376 29.700 0.117 0.000 1.125 267 E HN 0.041 nan 8.360 nan 0.000 0.521 268 V N 2.962 122.824 119.914 -0.087 0.000 2.364 268 V HA 0.287 4.407 4.120 0.000 0.000 0.272 268 V C -0.879 175.093 176.094 -0.204 0.000 1.036 268 V CA -0.095 62.203 62.300 -0.003 0.000 0.880 268 V CB 0.064 31.896 31.823 0.017 0.000 0.991 268 V HN 0.048 nan 8.190 nan 0.000 0.460 269 F N 3.600 123.654 119.950 0.174 0.000 2.577 269 F HA 0.517 5.044 4.527 0.000 0.000 0.318 269 F C -0.430 175.528 175.800 0.264 0.000 1.065 269 F CA -1.134 57.000 58.000 0.223 0.000 0.929 269 F CB 1.762 40.899 39.000 0.227 0.000 1.237 269 F HN 0.477 nan 8.300 nan 0.000 0.468 270 Y N 1.483 121.989 120.300 0.343 0.000 2.334 270 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 270 Y C -0.798 175.201 175.900 0.165 0.000 0.960 270 Y CA -1.134 57.104 58.100 0.230 0.000 1.164 270 Y CB 1.025 39.622 38.460 0.228 0.000 1.155 270 Y HN 0.733 nan 8.280 nan 0.000 0.478 271 A N 5.829 128.476 122.820 -0.288 0.000 2.391 271 A HA 0.669 4.989 4.320 0.000 0.000 0.316 271 A C 0.018 177.184 177.584 -0.697 0.000 1.381 271 A CA -0.133 51.498 52.037 -0.677 0.000 0.998 271 A CB -0.682 17.950 19.000 -0.612 0.000 1.147 271 A HN 0.969 nan 8.150 nan 0.000 0.545 272 A N 2.570 124.940 122.820 -0.750 0.000 2.388 272 A HA 0.442 4.762 4.320 0.000 0.000 0.257 272 A C 0.571 178.075 177.584 -0.134 0.000 1.095 272 A CA -0.329 51.451 52.037 -0.429 0.000 0.791 272 A CB 0.206 19.192 19.000 -0.023 0.000 1.029 272 A HN 0.763 nan 8.150 nan 0.000 0.489 273 D N 0.825 121.222 120.400 -0.004 0.000 2.107 273 D HA 0.045 4.685 4.640 0.000 0.000 0.204 273 D C 0.532 176.913 176.300 0.134 0.000 0.978 273 D CA 1.321 55.340 54.000 0.031 0.000 0.852 273 D CB 0.084 40.919 40.800 0.059 0.000 1.008 273 D HN 0.628 nan 8.370 nan 0.000 0.458 274 R N 0.415 121.024 120.500 0.182 0.000 2.795 274 R HA 0.487 4.827 4.340 0.000 0.000 0.275 274 R C -2.114 174.301 176.300 0.193 0.000 0.981 274 R CA -1.313 54.931 56.100 0.241 0.000 0.917 274 R CB 2.038 32.454 30.300 0.193 0.000 1.202 274 R HN 0.093 nan 8.270 nan 0.000 0.469 275 P HA 0.305 nan 4.420 nan 0.000 0.293 275 P C -1.475 175.962 177.300 0.229 0.000 1.304 275 P CA -0.326 62.830 63.100 0.093 0.000 0.767 275 P CB 0.540 32.237 31.700 -0.004 0.000 1.247 276 Y N -4.320 116.035 120.300 0.091 0.000 2.581 276 Y HA 0.629 5.180 4.550 0.000 0.000 0.337 276 Y C -0.066 175.831 175.900 -0.006 0.000 1.108 276 Y CA -1.499 56.602 58.100 0.002 0.000 1.033 276 Y CB 0.422 38.803 38.460 -0.133 0.000 1.318 276 Y HN 0.544 nan 8.280 nan 0.000 0.459 277 G N 1.528 110.352 108.800 0.040 0.000 2.483 277 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 277 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 277 G C -1.642 173.281 174.900 0.039 0.000 1.248 277 G CA -0.444 44.661 45.100 0.008 0.000 0.838 277 G HN 0.738 nan 8.290 nan 0.000 0.566 278 L N 2.564 123.789 121.223 0.003 0.000 2.427 278 L HA 0.523 4.863 4.340 0.000 0.000 0.264 278 L C -1.062 175.809 176.870 0.003 0.000 0.989 278 L CA -0.818 54.049 54.840 0.044 0.000 0.865 278 L CB 1.316 43.403 42.059 0.046 0.000 1.209 278 L HN 0.304 nan 8.230 nan 0.000 0.430 279 I N 4.145 124.713 120.570 -0.004 0.000 2.331 279 I HA 0.448 4.618 4.170 0.000 0.000 0.292 279 I C -0.033 176.082 176.117 -0.004 0.000 0.998 279 I CA -0.005 61.289 61.300 -0.011 0.000 1.267 279 I CB 1.316 39.303 38.000 -0.021 0.000 1.386 279 I HN 0.543 nan 8.210 nan 0.000 0.476 280 E N 5.245 125.442 120.200 -0.006 0.000 2.314 280 E HA 0.906 5.256 4.350 0.000 0.000 0.272 280 E C -1.217 175.373 176.600 -0.016 0.000 0.884 280 E CA -1.184 55.208 56.400 -0.014 0.000 0.753 280 E CB 2.668 32.355 29.700 -0.021 0.000 1.213 280 E HN 0.611 nan 8.360 nan 0.000 0.432 281 A N 1.287 124.091 122.820 -0.026 0.000 2.601 281 A HA 0.660 4.981 4.320 0.000 0.000 0.291 281 A C -1.220 176.329 177.584 -0.057 0.000 1.075 281 A CA -0.752 51.271 52.037 -0.024 0.000 0.671 281 A CB 1.990 21.005 19.000 0.026 0.000 1.277 281 A HN 0.393 nan 8.150 nan 0.000 0.417 282 T N 1.964 116.481 114.554 -0.060 0.000 2.792 282 T HA 0.578 4.928 4.350 0.000 0.000 0.280 282 T C -0.564 174.118 174.700 -0.031 0.000 0.990 282 T CA -0.253 61.792 62.100 -0.092 0.000 0.960 282 T CB 0.606 69.387 68.868 -0.145 0.000 0.939 282 T HN 0.427 nan 8.240 nan 0.000 0.439 283 I N 4.541 125.089 120.570 -0.037 0.000 2.404 283 I HA 0.481 4.651 4.170 0.000 0.000 0.293 283 I C 0.193 176.296 176.117 -0.023 0.000 0.992 283 I CA -0.753 60.520 61.300 -0.045 0.000 1.149 283 I CB 1.415 39.334 38.000 -0.134 0.000 1.315 283 I HN 0.795 nan 8.210 nan 0.000 0.446 284 Q N 4.807 124.606 119.800 -0.001 0.000 2.648 284 Q HA 0.580 4.920 4.340 0.000 0.000 0.300 284 Q C -0.948 175.072 176.000 0.033 0.000 0.954 284 Q CA -1.165 54.654 55.803 0.026 0.000 0.757 284 Q CB 2.156 30.922 28.738 0.046 0.000 1.482 284 Q HN 0.484 nan 8.270 nan 0.000 0.437 285 R N 1.052 121.581 120.500 0.049 0.000 2.389 285 R HA 0.094 4.434 4.340 0.000 0.000 0.295 285 R C -0.357 175.975 176.300 0.053 0.000 1.075 285 R CA -0.061 56.068 56.100 0.049 0.000 1.005 285 R CB 0.817 31.153 30.300 0.061 0.000 0.987 285 R HN 0.705 nan 8.270 nan 0.000 0.452 286 E N 2.505 122.734 120.200 0.048 0.000 2.502 286 E HA -0.053 4.297 4.350 0.000 0.000 0.261 286 E C 0.523 177.153 176.600 0.050 0.000 0.974 286 E CA 1.221 57.650 56.400 0.048 0.000 0.936 286 E CB 0.283 30.009 29.700 0.044 0.000 0.926 286 E HN 0.864 nan 8.360 nan 0.000 0.459 287 G N 3.139 111.969 108.800 0.050 0.000 2.168 287 G HA2 -0.335 3.625 3.960 0.000 0.000 0.263 287 G HA3 -0.335 3.625 3.960 0.000 0.000 0.263 287 G C 0.184 175.121 174.900 0.061 0.000 0.977 287 G CA 0.566 45.697 45.100 0.051 0.000 0.659 287 G HN 0.834 nan 8.290 nan 0.000 0.533 288 S N -0.774 114.969 115.700 0.071 0.000 2.632 288 S HA 0.597 5.067 4.470 0.000 0.000 0.267 288 S C 0.571 175.232 174.600 0.103 0.000 1.276 288 S CA -0.080 58.174 58.200 0.091 0.000 0.998 288 S CB 1.489 64.751 63.200 0.103 0.000 0.953 288 S HN 0.705 nan 8.310 nan 0.000 0.547 289 R N 0.464 121.041 120.500 0.128 0.000 2.523 289 R HA 0.137 4.477 4.340 0.000 0.000 0.281 289 R C 1.232 177.622 176.300 0.151 0.000 0.969 289 R CA 0.575 56.760 56.100 0.142 0.000 1.093 289 R CB -0.124 30.290 30.300 0.190 0.000 0.917 289 R HN 0.860 nan 8.270 nan 0.000 0.408 290 A N 3.826 126.716 122.820 0.116 0.000 1.831 290 A HA -0.112 4.208 4.320 0.000 0.000 0.213 290 A C 0.418 178.082 177.584 0.133 0.000 1.223 290 A CA 1.385 53.481 52.037 0.098 0.000 0.604 290 A CB -0.173 18.865 19.000 0.064 0.000 0.878 290 A HN 0.876 nan 8.150 nan 0.000 0.450 291 D N -0.882 119.598 120.400 0.133 0.000 2.970 291 D HA 0.273 4.913 4.640 0.000 0.000 0.282 291 D C -0.109 176.322 176.300 0.219 0.000 1.291 291 D CA -0.441 53.660 54.000 0.168 0.000 0.967 291 D CB -1.055 39.804 40.800 0.099 0.000 1.017 291 D HN 0.524 nan 8.370 nan 0.000 0.512 292 H N 0.835 120.060 119.070 0.258 0.000 3.034 292 H HA 0.065 4.621 4.556 0.000 0.000 0.324 292 H C -1.331 174.084 175.328 0.146 0.000 1.015 292 H CA -1.016 55.138 56.048 0.177 0.000 1.429 292 H CB 1.139 30.988 29.762 0.145 0.000 1.429 292 H HN -0.002 nan 8.280 nan 0.000 0.585 293 P HA -0.218 nan 4.420 nan 0.000 0.216 293 P C 1.670 179.055 177.300 0.141 0.000 1.150 293 P CA 1.217 64.364 63.100 0.078 0.000 0.843 293 P CB 0.069 31.746 31.700 -0.038 0.000 0.787 294 I N -1.977 118.728 120.570 0.225 0.000 2.399 294 I HA -0.222 3.948 4.170 0.000 0.000 0.254 294 I C 1.317 177.334 176.117 -0.168 0.000 1.146 294 I CA 1.438 62.686 61.300 -0.085 0.000 1.412 294 I CB -0.215 37.566 38.000 -0.364 0.000 1.076 294 I HN 0.024 nan 8.210 nan 0.000 0.432 295 W N -0.125 121.222 121.300 0.079 0.000 2.800 295 W HA -0.034 4.626 4.660 0.000 0.000 0.249 295 W C 2.499 179.031 176.519 0.022 0.000 1.294 295 W CA 0.175 57.540 57.345 0.034 0.000 1.402 295 W CB -0.055 29.431 29.460 0.044 0.000 1.126 295 W HN 0.029 nan 8.180 nan 0.000 0.652 296 S N -0.282 115.543 115.700 0.208 0.000 2.458 296 S HA 0.048 4.518 4.470 0.000 0.000 0.223 296 S C 1.025 175.667 174.600 0.070 0.000 1.019 296 S CA 0.865 59.139 58.200 0.124 0.000 0.937 296 S CB -1.055 62.197 63.200 0.088 0.000 0.788 296 S HN 0.513 nan 8.310 nan 0.000 0.511 297 N N 0.000 118.723 118.700 0.038 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 297 N CB 0.000 38.492 38.487 0.008 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667