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 1gqc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE LA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.578 174.600 -0.037 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 K N 3.251 123.621 120.400 -0.050 0.000 2.258 2 K HA 0.748 5.068 4.320 -0.000 0.000 0.284 2 K C -0.356 176.177 176.600 -0.111 0.000 1.051 2 K CA -0.244 56.002 56.287 -0.067 0.000 0.923 2 K CB 0.948 33.409 32.500 -0.065 0.000 1.046 2 K HN 0.607 nan 8.250 nan 0.000 0.474 3 A N 3.627 126.388 122.820 -0.099 0.000 2.355 3 A HA 0.605 4.925 4.320 -0.000 0.000 0.317 3 A C -0.959 176.565 177.584 -0.101 0.000 1.094 3 A CA -0.729 51.237 52.037 -0.119 0.000 0.764 3 A CB 1.269 20.225 19.000 -0.074 0.000 1.230 3 A HN 0.566 nan 8.150 nan 0.000 0.448 4 V N 0.066 119.903 119.914 -0.129 0.000 2.962 4 V HA 0.813 4.933 4.120 -0.000 0.000 0.313 4 V C -0.709 175.412 176.094 0.045 0.000 1.099 4 V CA -0.870 61.417 62.300 -0.022 0.000 0.971 4 V CB 1.642 33.480 31.823 0.025 0.000 1.028 4 V HN 0.728 nan 8.190 nan 0.000 0.430 5 I N 2.472 123.098 120.570 0.094 0.000 2.404 5 I HA 0.653 4.823 4.170 -0.000 0.000 0.293 5 I C -0.834 175.397 176.117 0.190 0.000 0.992 5 I CA -0.916 60.449 61.300 0.109 0.000 1.149 5 I CB 2.098 40.116 38.000 0.030 0.000 1.315 5 I HN 0.490 nan 8.210 nan 0.000 0.446 6 V N 7.358 127.393 119.914 0.202 0.000 2.531 6 V HA 0.446 4.566 4.120 -0.000 0.000 0.301 6 V C -0.209 175.991 176.094 0.178 0.000 1.034 6 V CA -0.477 61.957 62.300 0.224 0.000 0.865 6 V CB 1.981 33.917 31.823 0.188 0.000 0.995 6 V HN 0.457 nan 8.190 nan 0.000 0.424 7 I N 6.567 127.253 120.570 0.194 0.000 2.371 7 I HA 0.351 4.521 4.170 -0.000 0.000 0.282 7 I C -2.513 173.694 176.117 0.150 0.000 1.031 7 I CA -1.945 59.453 61.300 0.163 0.000 1.180 7 I CB 1.753 39.864 38.000 0.185 0.000 1.336 7 I HN 0.383 nan 8.210 nan 0.000 0.467 8 P HA 0.100 nan 4.420 nan 0.000 0.267 8 P C -0.531 176.826 177.300 0.095 0.000 1.205 8 P CA -0.063 63.088 63.100 0.085 0.000 0.765 8 P CB 0.840 32.575 31.700 0.059 0.000 0.828 9 A N 3.533 126.413 122.820 0.100 0.000 3.127 9 A HA 0.266 4.586 4.320 -0.000 0.000 0.319 9 A C 0.130 177.779 177.584 0.107 0.000 1.104 9 A CA -0.568 51.530 52.037 0.102 0.000 0.802 9 A CB 0.135 19.209 19.000 0.123 0.000 1.193 9 A HN 0.395 nan 8.150 nan 0.000 0.479 10 R N 0.371 120.927 120.500 0.094 0.000 2.643 10 R HA 0.168 4.508 4.340 -0.000 0.000 0.270 10 R C 0.539 176.913 176.300 0.123 0.000 1.061 10 R CA 0.047 56.214 56.100 0.112 0.000 1.107 10 R CB 0.303 30.658 30.300 0.091 0.000 0.999 10 R HN 0.726 nan 8.270 nan 0.000 0.460 11 Y N 2.840 123.168 120.300 0.047 0.000 2.138 11 Y HA 0.108 4.658 4.550 -0.000 0.000 0.286 11 Y C 1.198 177.121 175.900 0.037 0.000 1.115 11 Y CA 1.566 59.691 58.100 0.041 0.000 1.105 11 Y CB -0.534 37.947 38.460 0.036 0.000 1.004 11 Y HN 0.785 nan 8.280 nan 0.000 0.494 12 G N 0.509 109.449 108.800 0.234 0.000 2.568 12 G HA2 0.259 4.219 3.960 -0.000 0.000 0.231 12 G HA3 0.259 4.219 3.960 -0.000 0.000 0.231 12 G C -0.855 174.048 174.900 0.006 0.000 1.261 12 G CA 0.602 45.779 45.100 0.128 0.000 0.855 12 G HN 0.369 nan 8.290 nan 0.000 0.576 13 S N 0.202 115.898 115.700 -0.006 0.000 2.561 13 S HA 0.339 4.809 4.470 -0.000 0.000 0.292 13 S C 1.052 175.650 174.600 -0.003 0.000 1.107 13 S CA 0.075 58.264 58.200 -0.017 0.000 0.969 13 S CB 0.793 63.958 63.200 -0.058 0.000 1.150 13 S HN 0.642 nan 8.310 nan 0.000 0.451 14 S N 4.280 119.986 115.700 0.010 0.000 2.369 14 S HA -0.220 4.250 4.470 -0.000 0.000 0.225 14 S C 2.266 176.870 174.600 0.007 0.000 1.043 14 S CA 1.842 60.050 58.200 0.013 0.000 1.074 14 S CB -0.307 62.903 63.200 0.015 0.000 0.962 14 S HN 0.857 nan 8.310 nan 0.000 0.433 15 R N 1.046 121.546 120.500 0.000 0.000 2.066 15 R HA 0.117 4.457 4.340 -0.000 0.000 0.224 15 R C 0.558 176.851 176.300 -0.012 0.000 1.122 15 R CA 0.863 56.961 56.100 -0.003 0.000 0.974 15 R CB -0.674 29.624 30.300 -0.003 0.000 0.871 15 R HN 0.373 nan 8.270 nan 0.000 0.435 16 L N 2.939 124.147 121.223 -0.025 0.000 2.599 16 L HA 0.419 4.759 4.340 -0.000 0.000 0.241 16 L C -2.391 174.430 176.870 -0.082 0.000 1.207 16 L CA -2.152 52.663 54.840 -0.043 0.000 0.987 16 L CB 1.628 43.661 42.059 -0.043 0.000 1.318 16 L HN -0.173 nan 8.230 nan 0.000 0.458 17 P HA -0.034 nan 4.420 nan 0.000 0.253 17 P C 0.867 177.997 177.300 -0.284 0.000 1.170 17 P CA 0.945 63.980 63.100 -0.108 0.000 0.806 17 P CB 0.365 32.067 31.700 0.002 0.000 0.775 18 G N 3.102 111.520 108.800 -0.637 0.000 2.248 18 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 18 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 18 G C 1.066 175.731 174.900 -0.392 0.000 1.085 18 G CA -0.029 44.483 45.100 -0.979 0.000 0.845 18 G HN 0.429 nan 8.290 nan 0.000 0.494 19 K N 0.290 120.538 120.400 -0.254 0.000 2.032 19 K HA -0.172 4.148 4.320 -0.000 0.000 0.218 19 K C 0.471 177.031 176.600 -0.066 0.000 1.054 19 K CA 2.076 58.294 56.287 -0.115 0.000 0.941 19 K CB -0.546 31.911 32.500 -0.072 0.000 0.720 19 K HN 0.499 nan 8.250 nan 0.000 0.449 20 P HA -0.200 nan 4.420 nan 0.000 0.217 20 P C 1.164 178.492 177.300 0.047 0.000 1.151 20 P CA 1.630 64.743 63.100 0.023 0.000 0.849 20 P CB -0.101 31.629 31.700 0.051 0.000 0.787 21 L N -1.773 119.464 121.223 0.023 0.000 2.446 21 L HA 0.105 4.445 4.340 -0.000 0.000 0.219 21 L C 1.477 178.372 176.870 0.042 0.000 1.116 21 L CA -0.259 54.617 54.840 0.060 0.000 0.844 21 L CB -0.616 41.501 42.059 0.097 0.000 0.970 21 L HN -0.094 nan 8.230 nan 0.000 0.457 22 L N 2.092 123.324 121.223 0.015 0.000 2.667 22 L HA -0.102 4.238 4.340 -0.000 0.000 0.278 22 L C 0.753 177.647 176.870 0.040 0.000 1.217 22 L CA 0.290 55.140 54.840 0.017 0.000 0.935 22 L CB -0.005 42.054 42.059 0.000 0.000 1.193 22 L HN 0.210 nan 8.230 nan 0.000 0.493 23 D N 5.606 126.030 120.400 0.040 0.000 2.382 23 D HA 0.243 4.883 4.640 -0.000 0.000 0.245 23 D C -0.559 175.779 176.300 0.063 0.000 1.120 23 D CA -0.015 54.016 54.000 0.053 0.000 0.890 23 D CB 0.973 41.797 40.800 0.040 0.000 1.201 23 D HN 0.327 nan 8.370 nan 0.000 0.433 24 I N 3.806 124.444 120.570 0.113 0.000 2.531 24 I HA 0.000 4.170 4.170 -0.000 0.000 0.283 24 I C 0.343 176.568 176.117 0.180 0.000 1.083 24 I CA -0.929 60.435 61.300 0.108 0.000 1.071 24 I CB 1.952 39.986 38.000 0.057 0.000 1.210 24 I HN 0.435 nan 8.210 nan 0.000 0.450 25 V N 2.828 122.792 119.914 0.082 0.000 5.325 25 V HA -0.245 3.875 4.120 -0.000 0.000 0.291 25 V C 0.726 176.868 176.094 0.079 0.000 0.541 25 V CA 0.982 63.325 62.300 0.072 0.000 0.687 25 V CB -2.430 29.428 31.823 0.060 0.000 0.491 25 V HN 1.739 nan 8.190 nan 0.000 1.145 26 G N -0.982 107.853 108.800 0.059 0.000 2.171 26 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.238 26 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.238 26 G C -0.121 174.775 174.900 -0.008 0.000 1.039 26 G CA 0.537 45.653 45.100 0.026 0.000 0.759 26 G HN 1.357 nan 8.290 nan 0.000 0.501 27 K N 0.125 120.520 120.400 -0.009 0.000 2.557 27 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 27 K C -2.812 173.737 176.600 -0.085 0.000 0.933 27 K CA -1.892 54.303 56.287 -0.154 0.000 0.820 27 K CB 3.253 35.445 32.500 -0.512 0.000 1.330 27 K HN -0.006 nan 8.250 nan 0.000 0.432 28 P HA -0.017 nan 4.420 nan 0.000 0.271 28 P C 0.509 177.819 177.300 0.017 0.000 1.216 28 P CA -0.068 63.042 63.100 0.016 0.000 0.771 28 P CB 0.874 32.618 31.700 0.073 0.000 0.864 29 M N 3.888 123.549 119.600 0.102 0.000 2.116 29 M HA -0.254 4.226 4.480 -0.000 0.000 0.255 29 M C 1.695 178.061 176.300 0.109 0.000 1.075 29 M CA 2.116 57.510 55.300 0.157 0.000 1.087 29 M CB -0.667 31.991 32.600 0.097 0.000 1.340 29 M HN 0.266 nan 8.290 nan 0.000 0.402 30 I N 0.427 121.056 120.570 0.099 0.000 2.423 30 I HA -0.324 3.846 4.170 -0.000 0.000 0.254 30 I C 2.291 178.447 176.117 0.064 0.000 1.151 30 I CA 1.805 63.191 61.300 0.144 0.000 1.421 30 I CB -0.496 37.636 38.000 0.221 0.000 1.079 30 I HN 0.541 nan 8.210 nan 0.000 0.431 31 Q N -0.766 118.906 119.800 -0.214 0.000 2.079 31 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 31 Q C 2.228 177.992 176.000 -0.393 0.000 0.974 31 Q CA 1.368 56.724 55.803 -0.746 0.000 0.840 31 Q CB -0.146 28.013 28.738 -0.965 0.000 0.898 31 Q HN 0.596 nan 8.270 nan 0.000 0.430 32 H N -0.706 118.277 119.070 -0.146 0.000 2.352 32 H HA -0.117 4.438 4.556 -0.000 0.000 0.299 32 H C 2.209 177.514 175.328 -0.038 0.000 1.097 32 H CA 1.711 57.709 56.048 -0.083 0.000 1.311 32 H CB -0.145 29.584 29.762 -0.055 0.000 1.377 32 H HN 0.164 nan 8.280 nan 0.000 0.504 33 V N 0.534 120.519 119.914 0.119 0.000 2.427 33 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 33 V C 2.239 178.387 176.094 0.091 0.000 1.051 33 V CA 1.620 63.977 62.300 0.094 0.000 1.048 33 V CB -0.834 31.053 31.823 0.107 0.000 0.666 33 V HN 0.310 nan 8.190 nan 0.000 0.456 34 Y N 1.314 121.606 120.300 -0.014 0.000 2.163 34 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 34 Y C 2.630 178.507 175.900 -0.037 0.000 1.136 34 Y CA 2.059 60.164 58.100 0.009 0.000 1.147 34 Y CB -0.077 38.425 38.460 0.071 0.000 0.987 34 Y HN 0.335 nan 8.280 nan 0.000 0.509 35 E N -0.279 119.965 120.200 0.072 0.000 2.110 35 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 35 E C 2.168 178.752 176.600 -0.025 0.000 0.988 35 E CA 1.196 57.603 56.400 0.012 0.000 0.804 35 E CB -0.194 29.483 29.700 -0.038 0.000 0.745 35 E HN 0.523 nan 8.360 nan 0.000 0.458 36 R N 0.507 120.996 120.500 -0.017 0.000 2.115 36 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 36 R C 2.349 178.616 176.300 -0.055 0.000 1.100 36 R CA 0.882 56.967 56.100 -0.025 0.000 0.980 36 R CB -0.203 30.094 30.300 -0.006 0.000 0.875 36 R HN 0.092 nan 8.270 nan 0.000 0.445 37 A N 1.353 124.119 122.820 -0.090 0.000 1.969 37 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 37 A C 2.104 179.600 177.584 -0.147 0.000 1.169 37 A CA 0.959 52.921 52.037 -0.125 0.000 0.635 37 A CB -0.379 18.510 19.000 -0.185 0.000 0.810 37 A HN 0.169 nan 8.150 nan 0.000 0.445 38 L N -0.849 120.274 121.223 -0.166 0.000 2.362 38 L HA -0.167 4.173 4.340 -0.000 0.000 0.219 38 L C 2.393 179.219 176.870 -0.073 0.000 1.134 38 L CA 0.901 55.664 54.840 -0.129 0.000 0.807 38 L CB -0.291 41.709 42.059 -0.099 0.000 0.927 38 L HN 0.487 nan 8.230 nan 0.000 0.447 39 Q N -0.818 118.946 119.800 -0.060 0.000 2.451 39 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 39 Q C 0.200 176.174 176.000 -0.044 0.000 0.947 39 Q CA -0.027 55.750 55.803 -0.042 0.000 0.937 39 Q CB 0.422 29.140 28.738 -0.033 0.000 1.025 39 Q HN 0.239 nan 8.270 nan 0.000 0.511 40 V N 1.945 121.827 119.914 -0.053 0.000 2.470 40 V HA 0.212 4.332 4.120 -0.000 0.000 0.276 40 V C 0.362 176.429 176.094 -0.047 0.000 1.040 40 V CA -0.503 61.767 62.300 -0.050 0.000 1.008 40 V CB 0.499 32.289 31.823 -0.055 0.000 0.990 40 V HN 0.200 nan 8.190 nan 0.000 0.477 41 A N 4.198 126.994 122.820 -0.041 0.000 2.386 41 A HA 0.602 4.922 4.320 -0.000 0.000 0.248 41 A C 1.485 179.046 177.584 -0.038 0.000 1.082 41 A CA 0.427 52.442 52.037 -0.036 0.000 0.789 41 A CB 0.089 19.070 19.000 -0.031 0.000 1.025 41 A HN 2.062 nan 8.150 nan 0.000 0.490 42 G N -0.324 108.456 108.800 -0.034 0.000 2.179 42 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.260 42 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.260 42 G C 0.131 175.009 174.900 -0.037 0.000 0.977 42 G CA 0.238 45.317 45.100 -0.035 0.000 0.641 42 G HN 1.399 nan 8.290 nan 0.000 0.533 43 V N 0.699 120.590 119.914 -0.039 0.000 2.427 43 V HA 0.700 4.820 4.120 -0.000 0.000 0.286 43 V C 1.289 177.364 176.094 -0.031 0.000 1.034 43 V CA 0.355 62.632 62.300 -0.038 0.000 0.893 43 V CB 1.424 33.222 31.823 -0.043 0.000 0.982 43 V HN 0.699 nan 8.190 nan 0.000 0.452 44 A N 4.124 126.931 122.820 -0.022 0.000 1.984 44 A HA 0.246 4.566 4.320 -0.000 0.000 0.214 44 A C 0.686 178.275 177.584 0.009 0.000 1.173 44 A CA 0.636 52.669 52.037 -0.007 0.000 0.673 44 A CB 0.128 19.127 19.000 -0.003 0.000 0.830 44 A HN 0.813 nan 8.150 nan 0.000 0.453 45 E N -1.515 118.703 120.200 0.029 0.000 2.366 45 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 45 E C -1.946 174.683 176.600 0.048 0.000 0.923 45 E CA -0.695 55.735 56.400 0.050 0.000 0.761 45 E CB 2.606 32.433 29.700 0.211 0.000 1.231 45 E HN -0.059 nan 8.360 nan 0.000 0.443 46 V N 2.065 121.930 119.914 -0.081 0.000 2.443 46 V HA 0.435 4.555 4.120 -0.000 0.000 0.293 46 V C -1.279 174.754 176.094 -0.100 0.000 1.021 46 V CA -0.700 61.526 62.300 -0.122 0.000 0.848 46 V CB 0.611 32.169 31.823 -0.443 0.000 0.998 46 V HN 0.594 nan 8.190 nan 0.000 0.424 47 W N 2.913 124.267 121.300 0.089 0.000 2.799 47 W HA 0.782 5.442 4.660 -0.000 0.000 0.349 47 W C -0.656 175.990 176.519 0.213 0.000 1.100 47 W CA -0.786 56.670 57.345 0.184 0.000 1.174 47 W CB 1.987 31.521 29.460 0.124 0.000 1.427 47 W HN 0.265 nan 8.180 nan 0.000 0.547 48 V N 2.576 122.786 119.914 0.492 0.000 2.409 48 V HA 0.713 4.833 4.120 -0.000 0.000 0.291 48 V C -0.255 176.005 176.094 0.276 0.000 1.020 48 V CA -1.146 61.360 62.300 0.343 0.000 0.848 48 V CB 0.995 32.991 31.823 0.290 0.000 0.990 48 V HN 0.612 nan 8.190 nan 0.000 0.430 49 A N 3.491 126.430 122.820 0.199 0.000 2.249 49 A HA 0.789 5.109 4.320 -0.000 0.000 0.314 49 A C -0.051 177.598 177.584 0.108 0.000 1.290 49 A CA -0.287 51.829 52.037 0.132 0.000 0.893 49 A CB 1.162 20.203 19.000 0.069 0.000 1.165 49 A HN 0.749 nan 8.150 nan 0.000 0.530 50 T N 0.088 114.706 114.554 0.107 0.000 2.864 50 T HA 0.526 4.876 4.350 -0.000 0.000 0.289 50 T C -0.396 174.361 174.700 0.095 0.000 1.082 50 T CA 0.044 62.207 62.100 0.104 0.000 1.009 50 T CB 1.375 70.311 68.868 0.112 0.000 1.234 50 T HN 0.660 nan 8.240 nan 0.000 0.526 51 D N 0.138 120.598 120.400 0.100 0.000 2.503 51 D HA 0.173 4.813 4.640 -0.000 0.000 0.218 51 D C -0.269 176.068 176.300 0.063 0.000 1.183 51 D CA -0.176 53.875 54.000 0.086 0.000 0.827 51 D CB 0.473 41.333 40.800 0.100 0.000 1.034 51 D HN 0.402 nan 8.370 nan 0.000 0.510 52 D N 1.420 121.861 120.400 0.069 0.000 2.593 52 D HA 0.154 4.794 4.640 -0.000 0.000 0.251 52 D C -1.737 174.568 176.300 0.009 0.000 1.140 52 D CA -1.823 52.191 54.000 0.024 0.000 0.855 52 D CB 3.284 44.114 40.800 0.050 0.000 1.267 52 D HN -0.229 nan 8.370 nan 0.000 0.532 53 P HA -0.117 nan 4.420 nan 0.000 0.219 53 P C 1.146 178.431 177.300 -0.025 0.000 1.146 53 P CA 0.674 63.761 63.100 -0.022 0.000 0.808 53 P CB 0.612 32.292 31.700 -0.033 0.000 0.779 54 R N -0.397 120.072 120.500 -0.051 0.000 2.092 54 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 54 R C 2.355 178.689 176.300 0.056 0.000 1.119 54 R CA 0.945 57.031 56.100 -0.024 0.000 0.970 54 R CB -0.799 29.438 30.300 -0.105 0.000 0.864 54 R HN 0.094 nan 8.270 nan 0.000 0.440 55 V N 0.945 120.920 119.914 0.101 0.000 2.453 55 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 55 V C 2.283 178.401 176.094 0.041 0.000 1.048 55 V CA 1.670 64.043 62.300 0.121 0.000 1.049 55 V CB -0.358 31.563 31.823 0.163 0.000 0.672 55 V HN 0.380 nan 8.190 nan 0.000 0.457 56 E N -0.228 119.986 120.200 0.023 0.000 2.038 56 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 56 E C 2.300 178.862 176.600 -0.064 0.000 1.000 56 E CA 1.553 57.946 56.400 -0.013 0.000 0.803 56 E CB -0.036 29.665 29.700 0.002 0.000 0.750 56 E HN 0.503 nan 8.360 nan 0.000 0.448 57 Q N 0.078 119.850 119.800 -0.047 0.000 2.050 57 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 57 Q C 2.168 178.109 176.000 -0.098 0.000 0.980 57 Q CA 1.488 57.251 55.803 -0.066 0.000 0.840 57 Q CB -0.685 28.030 28.738 -0.038 0.000 0.898 57 Q HN 0.407 nan 8.270 nan 0.000 0.424 58 A N 0.367 123.152 122.820 -0.058 0.000 1.917 58 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 58 A C 2.450 179.904 177.584 -0.217 0.000 1.182 58 A CA 1.847 53.858 52.037 -0.043 0.000 0.633 58 A CB -0.699 18.333 19.000 0.053 0.000 0.819 58 A HN 0.227 nan 8.150 nan 0.000 0.448 59 V N -0.561 119.135 119.914 -0.364 0.000 2.379 59 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 59 V C 2.569 178.017 176.094 -1.077 0.000 1.044 59 V CA 2.163 63.890 62.300 -0.955 0.000 1.036 59 V CB -0.834 30.668 31.823 -0.534 0.000 0.664 59 V HN 0.641 nan 8.190 nan 0.000 0.453 60 Q N -0.190 119.293 119.800 -0.529 0.000 2.224 60 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 60 Q C 2.355 178.161 176.000 -0.322 0.000 0.970 60 Q CA 1.486 57.058 55.803 -0.385 0.000 0.865 60 Q CB -0.381 28.230 28.738 -0.210 0.000 0.922 60 Q HN 0.677 nan 8.270 nan 0.000 0.445 61 A N 0.907 123.562 122.820 -0.275 0.000 1.933 61 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 61 A C 1.540 179.076 177.584 -0.080 0.000 1.175 61 A CA 1.207 53.164 52.037 -0.134 0.000 0.628 61 A CB -0.639 18.326 19.000 -0.059 0.000 0.814 61 A HN 0.578 nan 8.150 nan 0.000 0.444 62 F N -1.604 118.273 119.950 -0.122 0.000 2.692 62 F HA 0.505 5.032 4.527 -0.000 0.000 0.303 62 F C 1.091 176.793 175.800 -0.163 0.000 1.114 62 F CA -0.621 57.299 58.000 -0.135 0.000 1.361 62 F CB -0.837 38.073 39.000 -0.150 0.000 1.063 62 F HN 0.306 nan 8.300 nan 0.000 0.550 63 G N 0.287 108.953 108.800 -0.223 0.000 2.176 63 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.252 63 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.252 63 G C 0.515 175.244 174.900 -0.285 0.000 1.024 63 G CA -0.101 44.887 45.100 -0.186 0.000 0.755 63 G HN 0.985 nan 8.290 nan 0.000 0.507 64 G N -0.821 107.562 108.800 -0.695 0.000 2.502 64 G HA2 0.613 4.573 3.960 -0.000 0.000 0.305 64 G HA3 0.613 4.573 3.960 -0.000 0.000 0.305 64 G C -0.066 174.527 174.900 -0.512 0.000 1.190 64 G CA -0.833 43.778 45.100 -0.815 0.000 0.933 64 G HN 0.387 nan 8.290 nan 0.000 0.503 65 K N 0.080 120.274 120.400 -0.343 0.000 2.227 65 K HA 0.574 4.894 4.320 -0.000 0.000 0.280 65 K C -0.248 176.289 176.600 -0.105 0.000 1.041 65 K CA -0.145 55.885 56.287 -0.428 0.000 0.905 65 K CB 1.737 33.574 32.500 -1.105 0.000 1.068 65 K HN 0.508 nan 8.250 nan 0.000 0.470 66 A N 3.802 126.655 122.820 0.056 0.000 2.386 66 A HA 0.653 4.973 4.320 -0.000 0.000 0.311 66 A C -1.226 176.576 177.584 0.364 0.000 1.068 66 A CA -0.803 51.359 52.037 0.210 0.000 0.743 66 A CB 0.902 19.922 19.000 0.034 0.000 1.258 66 A HN 0.829 nan 8.150 nan 0.000 0.429 67 I N 2.373 123.141 120.570 0.331 0.000 2.509 67 I HA 0.496 4.666 4.170 -0.000 0.000 0.293 67 I C -0.849 175.333 176.117 0.109 0.000 1.020 67 I CA -1.069 60.347 61.300 0.194 0.000 1.088 67 I CB 1.517 39.540 38.000 0.039 0.000 1.267 67 I HN 0.577 nan 8.210 nan 0.000 0.430 68 M N 5.965 125.610 119.600 0.075 0.000 2.216 68 M HA 0.357 4.837 4.480 -0.000 0.000 0.356 68 M C -0.137 176.197 176.300 0.057 0.000 1.205 68 M CA -0.180 55.157 55.300 0.062 0.000 1.122 68 M CB 0.998 33.626 32.600 0.047 0.000 1.571 68 M HN 0.670 nan 8.290 nan 0.000 0.464 69 T N 1.004 115.605 114.554 0.078 0.000 2.901 69 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 69 T C 0.090 174.873 174.700 0.137 0.000 1.084 69 T CA -1.154 61.016 62.100 0.117 0.000 1.008 69 T CB 1.720 70.663 68.868 0.126 0.000 1.170 69 T HN 0.597 nan 8.240 nan 0.000 0.509 70 R N 1.047 121.638 120.500 0.151 0.000 2.756 70 R HA 0.122 4.462 4.340 -0.000 0.000 0.264 70 R C 1.580 177.923 176.300 0.072 0.000 1.026 70 R CA 0.512 56.625 56.100 0.021 0.000 1.121 70 R CB 0.201 30.385 30.300 -0.194 0.000 0.999 70 R HN 0.944 nan 8.270 nan 0.000 0.449 71 N N 0.121 118.830 118.700 0.015 0.000 2.373 71 N HA -0.097 4.643 4.740 -0.000 0.000 0.181 71 N C 0.014 175.536 175.510 0.019 0.000 1.082 71 N CA 0.437 53.512 53.050 0.042 0.000 0.885 71 N CB 0.176 38.681 38.487 0.030 0.000 0.977 71 N HN 0.576 nan 8.380 nan 0.000 0.462 72 D N -0.720 119.645 120.400 -0.059 0.000 2.336 72 D HA -0.065 4.575 4.640 -0.000 0.000 0.229 72 D C -0.007 176.250 176.300 -0.072 0.000 1.061 72 D CA -0.055 53.903 54.000 -0.070 0.000 0.875 72 D CB -0.364 40.373 40.800 -0.106 0.000 0.904 72 D HN 0.226 nan 8.370 nan 0.000 0.525 73 H N 1.317 120.399 119.070 0.019 0.000 2.848 73 H HA 0.062 4.618 4.556 -0.000 0.000 0.341 73 H C 1.060 176.406 175.328 0.031 0.000 1.060 73 H CA 0.258 56.320 56.048 0.024 0.000 1.444 73 H CB 1.288 31.067 29.762 0.027 0.000 1.446 73 H HN 0.151 nan 8.280 nan 0.000 0.583 74 E N 1.520 121.823 120.200 0.172 0.000 2.230 74 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 74 E C 0.603 177.268 176.600 0.108 0.000 0.987 74 E CA 0.425 56.891 56.400 0.110 0.000 0.841 74 E CB 0.413 30.160 29.700 0.079 0.000 0.783 74 E HN 0.610 nan 8.360 nan 0.000 0.481 75 S N -2.510 113.264 115.700 0.122 0.000 2.671 75 S HA 0.537 5.007 4.470 -0.000 0.000 0.277 75 S C 1.114 175.735 174.600 0.034 0.000 1.165 75 S CA -0.346 57.906 58.200 0.088 0.000 0.822 75 S CB 1.220 64.486 63.200 0.110 0.000 1.150 75 S HN -0.030 nan 8.310 nan 0.000 0.479 76 G N 0.730 109.544 108.800 0.022 0.000 2.418 76 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 76 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 76 G C 1.089 175.935 174.900 -0.090 0.000 1.158 76 G CA 1.497 46.590 45.100 -0.011 0.000 0.771 76 G HN 0.776 nan 8.290 nan 0.000 0.545 77 T N 0.982 115.460 114.554 -0.127 0.000 2.788 77 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 77 T C 1.951 176.456 174.700 -0.325 0.000 1.044 77 T CA 1.381 63.266 62.100 -0.359 0.000 1.139 77 T CB -0.226 68.227 68.868 -0.692 0.000 0.867 77 T HN 0.214 nan 8.240 nan 0.000 0.454 78 D N 0.760 121.124 120.400 -0.060 0.000 2.117 78 D HA -0.067 4.573 4.640 -0.000 0.000 0.198 78 D C 2.287 178.390 176.300 -0.329 0.000 0.982 78 D CA 0.826 54.850 54.000 0.039 0.000 0.828 78 D CB -0.218 40.714 40.800 0.221 0.000 0.967 78 D HN 0.308 nan 8.370 nan 0.000 0.464 79 R N 0.320 120.499 120.500 -0.535 0.000 2.096 79 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 79 R C 2.225 178.267 176.300 -0.430 0.000 1.127 79 R CA 0.712 56.326 56.100 -0.810 0.000 0.968 79 R CB -0.201 29.851 30.300 -0.412 0.000 0.861 79 R HN 0.054 nan 8.270 nan 0.000 0.440 80 L N 0.062 121.095 121.223 -0.317 0.000 2.201 80 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 80 L C 2.158 178.802 176.870 -0.376 0.000 1.105 80 L CA 0.990 55.651 54.840 -0.299 0.000 0.775 80 L CB -0.209 41.663 42.059 -0.312 0.000 0.913 80 L HN 0.011 nan 8.230 nan 0.000 0.440 81 V N -0.687 119.025 119.914 -0.336 0.000 2.343 81 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 81 V C 2.514 178.527 176.094 -0.135 0.000 1.051 81 V CA 1.906 64.041 62.300 -0.275 0.000 1.036 81 V CB -0.422 31.346 31.823 -0.091 0.000 0.654 81 V HN 0.535 nan 8.190 nan 0.000 0.451 82 E N -0.089 120.090 120.200 -0.035 0.000 2.077 82 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 82 E C 2.177 178.780 176.600 0.005 0.000 0.989 82 E CA 1.649 58.109 56.400 0.099 0.000 0.800 82 E CB 0.005 29.785 29.700 0.134 0.000 0.746 82 E HN 0.453 nan 8.360 nan 0.000 0.452 83 V N 1.722 121.560 119.914 -0.127 0.000 2.427 83 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 83 V C 2.461 178.430 176.094 -0.208 0.000 1.051 83 V CA 1.697 63.888 62.300 -0.181 0.000 1.048 83 V CB -0.484 31.224 31.823 -0.191 0.000 0.666 83 V HN 0.482 nan 8.190 nan 0.000 0.456 84 M N 0.317 119.716 119.600 -0.335 0.000 2.108 84 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 84 M C 2.154 178.291 176.300 -0.273 0.000 1.066 84 M CA 2.191 57.220 55.300 -0.452 0.000 1.107 84 M CB -0.797 31.301 32.600 -0.837 0.000 1.356 84 M HN 0.466 nan 8.290 nan 0.000 0.406 85 H N -0.105 118.890 119.070 -0.124 0.000 2.489 85 H HA -0.088 4.468 4.556 -0.000 0.000 0.293 85 H C 1.770 177.062 175.328 -0.061 0.000 1.066 85 H CA 1.813 57.818 56.048 -0.072 0.000 1.305 85 H CB 0.061 29.784 29.762 -0.064 0.000 1.386 85 H HN 0.474 nan 8.280 nan 0.000 0.551 86 K N -0.222 120.173 120.400 -0.008 0.000 2.287 86 K HA 0.160 4.480 4.320 -0.000 0.000 0.199 86 K C -0.189 176.354 176.600 -0.095 0.000 1.061 86 K CA 0.229 56.481 56.287 -0.059 0.000 0.976 86 K CB 1.193 33.622 32.500 -0.118 0.000 0.898 86 K HN -0.088 nan 8.250 nan 0.000 0.492 87 V N 4.486 124.325 119.914 -0.125 0.000 2.318 87 V HA 0.067 4.187 4.120 -0.000 0.000 0.271 87 V C -0.290 175.843 176.094 0.065 0.000 1.030 87 V CA -0.816 61.429 62.300 -0.092 0.000 0.844 87 V CB 0.703 32.364 31.823 -0.269 0.000 1.015 87 V HN 0.246 nan 8.190 nan 0.000 0.460 88 E N 4.585 124.810 120.200 0.041 0.000 2.338 88 E HA 0.686 5.036 4.350 -0.000 0.000 0.272 88 E C -0.220 176.346 176.600 -0.056 0.000 1.029 88 E CA -0.407 56.019 56.400 0.043 0.000 0.872 88 E CB 1.578 31.294 29.700 0.027 0.000 1.015 88 E HN 0.700 nan 8.360 nan 0.000 0.417 89 A N 2.886 125.616 122.820 -0.150 0.000 2.597 89 A HA 0.203 4.523 4.320 -0.000 0.000 0.292 89 A C -0.424 176.983 177.584 -0.295 0.000 1.057 89 A CA -0.731 51.093 52.037 -0.354 0.000 0.674 89 A CB 1.442 19.993 19.000 -0.749 0.000 1.278 89 A HN 0.677 nan 8.150 nan 0.000 0.416 90 D N 0.069 120.348 120.400 -0.202 0.000 2.162 90 D HA 0.127 4.767 4.640 -0.000 0.000 0.205 90 D C 0.328 176.582 176.300 -0.078 0.000 0.964 90 D CA 1.536 55.486 54.000 -0.084 0.000 0.847 90 D CB 0.291 41.063 40.800 -0.047 0.000 0.988 90 D HN 0.523 nan 8.370 nan 0.000 0.480 91 I N 0.418 120.887 120.570 -0.169 0.000 2.465 91 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 91 I C -1.175 174.821 176.117 -0.201 0.000 1.014 91 I CA -0.823 60.434 61.300 -0.071 0.000 1.093 91 I CB 1.753 39.736 38.000 -0.027 0.000 1.267 91 I HN -0.223 nan 8.210 nan 0.000 0.431 92 Y N 5.858 126.223 120.300 0.108 0.000 2.364 92 Y HA 0.567 5.117 4.550 0.000 0.000 0.340 92 Y C -0.110 175.917 175.900 0.211 0.000 0.975 92 Y CA -0.615 57.562 58.100 0.130 0.000 1.089 92 Y CB 1.814 40.325 38.460 0.084 0.000 1.192 92 Y HN 0.318 nan 8.280 nan 0.000 0.454 93 I N 3.626 124.352 120.570 0.259 0.000 2.362 93 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 93 I C -0.511 175.733 176.117 0.211 0.000 0.994 93 I CA -0.783 60.622 61.300 0.175 0.000 1.158 93 I CB 1.224 39.266 38.000 0.070 0.000 1.315 93 I HN 0.565 nan 8.210 nan 0.000 0.451 94 N N 8.443 127.284 118.700 0.235 0.000 2.439 94 N HA 0.376 5.116 4.740 -0.000 0.000 0.249 94 N C -1.360 174.232 175.510 0.137 0.000 1.003 94 N CA -0.138 53.055 53.050 0.238 0.000 0.942 94 N CB 0.807 39.521 38.487 0.378 0.000 1.115 94 N HN 0.538 nan 8.380 nan 0.000 0.505 95 L N 2.957 124.242 121.223 0.104 0.000 2.296 95 L HA 0.339 4.679 4.340 -0.000 0.000 0.286 95 L C 0.575 177.483 176.870 0.064 0.000 1.023 95 L CA -0.784 54.089 54.840 0.056 0.000 0.812 95 L CB 1.589 43.675 42.059 0.044 0.000 1.223 95 L HN 0.359 nan 8.230 nan 0.000 0.421 96 Q N 1.612 121.433 119.800 0.036 0.000 2.330 96 Q HA 0.028 4.368 4.340 -0.000 0.000 0.279 96 Q C 1.057 177.087 176.000 0.050 0.000 1.024 96 Q CA 0.270 56.096 55.803 0.039 0.000 0.900 96 Q CB 1.080 29.822 28.738 0.006 0.000 1.221 96 Q HN 0.882 nan 8.270 nan 0.000 0.396 97 G N 2.102 110.941 108.800 0.064 0.000 2.848 97 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.208 97 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.208 97 G C 0.324 175.258 174.900 0.057 0.000 1.152 97 G CA 0.406 45.553 45.100 0.077 0.000 0.789 97 G HN 0.742 nan 8.290 nan 0.000 0.531 98 D N -1.177 119.244 120.400 0.034 0.000 2.440 98 D HA 0.186 4.826 4.640 -0.000 0.000 0.216 98 D C 0.262 176.567 176.300 0.007 0.000 1.150 98 D CA -0.319 53.693 54.000 0.019 0.000 0.832 98 D CB 0.486 41.291 40.800 0.008 0.000 0.992 98 D HN 0.079 nan 8.370 nan 0.000 0.502 99 E N 1.218 121.422 120.200 0.007 0.000 2.795 99 E HA 0.231 4.581 4.350 -0.000 0.000 0.226 99 E C -1.847 174.751 176.600 -0.002 0.000 1.088 99 E CA -1.783 54.612 56.400 -0.008 0.000 0.812 99 E CB 1.694 31.382 29.700 -0.019 0.000 1.328 99 E HN -0.007 nan 8.360 nan 0.000 0.410 100 P HA -0.074 nan 4.420 nan 0.000 0.233 100 P C 0.589 177.864 177.300 -0.041 0.000 1.167 100 P CA 0.583 63.679 63.100 -0.006 0.000 0.770 100 P CB 0.325 32.008 31.700 -0.029 0.000 0.837 101 M N -0.615 118.956 119.600 -0.048 0.000 2.505 101 M HA 0.127 4.607 4.480 -0.000 0.000 0.230 101 M C 0.867 177.144 176.300 -0.039 0.000 1.153 101 M CA -0.890 54.377 55.300 -0.054 0.000 0.997 101 M CB -0.831 31.735 32.600 -0.057 0.000 1.606 101 M HN -0.066 nan 8.290 nan 0.000 0.481 102 I N 2.285 122.839 120.570 -0.027 0.000 2.880 102 I HA -0.094 4.076 4.170 -0.000 0.000 0.296 102 I C 0.305 176.406 176.117 -0.027 0.000 1.220 102 I CA 0.560 61.844 61.300 -0.026 0.000 1.435 102 I CB 0.367 38.355 38.000 -0.019 0.000 1.339 102 I HN 0.203 nan 8.210 nan 0.000 0.583 103 R N 8.265 128.746 120.500 -0.030 0.000 2.215 103 R HA 0.280 4.620 4.340 -0.000 0.000 0.336 103 R C -1.782 174.499 176.300 -0.031 0.000 0.996 103 R CA -1.387 54.695 56.100 -0.030 0.000 0.847 103 R CB 0.617 30.898 30.300 -0.031 0.000 1.127 103 R HN 0.495 nan 8.270 nan 0.000 0.465 104 P HA -0.233 nan 4.420 nan 0.000 0.218 104 P C 1.026 178.303 177.300 -0.038 0.000 1.152 104 P CA 1.154 64.233 63.100 -0.036 0.000 0.857 104 P CB 0.305 31.985 31.700 -0.033 0.000 0.787 105 R N -0.305 120.175 120.500 -0.033 0.000 2.120 105 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 105 R C 1.722 177.999 176.300 -0.038 0.000 1.123 105 R CA 1.458 57.538 56.100 -0.033 0.000 0.975 105 R CB -1.423 28.862 30.300 -0.026 0.000 0.866 105 R HN 0.217 nan 8.270 nan 0.000 0.446 106 D N -0.885 119.494 120.400 -0.035 0.000 2.144 106 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 106 D C 1.767 178.032 176.300 -0.059 0.000 0.978 106 D CA 1.097 55.076 54.000 -0.035 0.000 0.833 106 D CB -0.054 40.733 40.800 -0.022 0.000 0.961 106 D HN 0.040 nan 8.370 nan 0.000 0.470 107 V N 1.522 121.401 119.914 -0.058 0.000 2.626 107 V HA -0.188 3.932 4.120 -0.000 0.000 0.252 107 V C 2.158 178.199 176.094 -0.089 0.000 1.067 107 V CA 1.428 63.685 62.300 -0.071 0.000 1.081 107 V CB -0.511 31.278 31.823 -0.055 0.000 0.686 107 V HN 0.216 nan 8.190 nan 0.000 0.468 108 E N 0.042 120.195 120.200 -0.078 0.000 2.107 108 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 108 E C 2.282 178.812 176.600 -0.117 0.000 0.982 108 E CA 1.547 57.897 56.400 -0.083 0.000 0.809 108 E CB -0.320 29.344 29.700 -0.060 0.000 0.756 108 E HN 0.552 nan 8.360 nan 0.000 0.459 109 T N 1.934 116.414 114.554 -0.123 0.000 2.708 109 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 109 T C 1.873 176.353 174.700 -0.368 0.000 1.037 109 T CA 0.838 62.834 62.100 -0.173 0.000 1.146 109 T CB -0.251 68.554 68.868 -0.105 0.000 0.865 109 T HN 0.017 nan 8.240 nan 0.000 0.435 110 L N 0.735 121.754 121.223 -0.339 0.000 2.012 110 L HA 0.014 4.354 4.340 -0.000 0.000 0.210 110 L C 2.246 178.903 176.870 -0.355 0.000 1.073 110 L CA 1.554 56.137 54.840 -0.429 0.000 0.748 110 L CB -0.596 41.334 42.059 -0.216 0.000 0.891 110 L HN 0.249 nan 8.230 nan 0.000 0.431 111 L N -1.348 119.748 121.223 -0.212 0.000 2.093 111 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 111 L C 2.559 179.344 176.870 -0.142 0.000 1.085 111 L CA 1.129 55.885 54.840 -0.142 0.000 0.755 111 L CB -0.189 41.813 42.059 -0.095 0.000 0.904 111 L HN 0.409 nan 8.230 nan 0.000 0.435 112 Q N -0.109 119.591 119.800 -0.167 0.000 2.084 112 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 112 Q C 1.978 177.904 176.000 -0.123 0.000 0.978 112 Q CA 1.915 57.646 55.803 -0.121 0.000 0.844 112 Q CB -0.595 28.081 28.738 -0.104 0.000 0.898 112 Q HN 0.458 nan 8.270 nan 0.000 0.426 113 G N -0.029 108.601 108.800 -0.283 0.000 2.418 113 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 113 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 113 G C 1.289 176.188 174.900 -0.001 0.000 1.158 113 G CA 1.090 46.086 45.100 -0.173 0.000 0.771 113 G HN 0.259 nan 8.290 nan 0.000 0.545 114 M N 0.199 119.761 119.600 -0.064 0.000 2.067 114 M HA 0.026 4.506 4.480 -0.000 0.000 0.260 114 M C 2.602 178.912 176.300 0.015 0.000 1.069 114 M CA 1.197 56.502 55.300 0.007 0.000 1.117 114 M CB -1.018 31.576 32.600 -0.009 0.000 1.334 114 M HN 0.169 nan 8.290 nan 0.000 0.407 115 R N 0.050 120.544 120.500 -0.010 0.000 2.148 115 R HA -0.137 4.203 4.340 -0.000 0.000 0.227 115 R C 1.537 177.846 176.300 0.015 0.000 1.103 115 R CA 1.122 57.222 56.100 -0.000 0.000 0.983 115 R CB -0.219 30.072 30.300 -0.015 0.000 0.874 115 R HN 0.336 nan 8.270 nan 0.000 0.451 116 D N -0.069 120.346 120.400 0.024 0.000 2.312 116 D HA -0.086 4.554 4.640 -0.000 0.000 0.211 116 D C -0.184 176.148 176.300 0.053 0.000 0.964 116 D CA 1.076 55.100 54.000 0.040 0.000 0.877 116 D CB 0.137 40.972 40.800 0.058 0.000 0.924 116 D HN 0.046 nan 8.370 nan 0.000 0.515 117 D N -0.998 119.440 120.400 0.062 0.000 2.364 117 D HA 0.095 4.735 4.640 -0.000 0.000 0.251 117 D C -2.097 174.239 176.300 0.059 0.000 1.282 117 D CA -1.804 52.235 54.000 0.065 0.000 0.927 117 D CB 1.418 42.270 40.800 0.087 0.000 1.267 117 D HN -0.104 nan 8.370 nan 0.000 0.531 118 P HA -0.067 nan 4.420 nan 0.000 0.229 118 P C 0.847 178.175 177.300 0.048 0.000 1.150 118 P CA 0.471 63.596 63.100 0.041 0.000 0.765 118 P CB 0.340 32.058 31.700 0.031 0.000 0.783 119 A N -0.813 122.038 122.820 0.051 0.000 2.195 119 A HA 0.122 4.442 4.320 -0.000 0.000 0.210 119 A C 0.996 178.618 177.584 0.065 0.000 1.165 119 A CA -0.135 51.933 52.037 0.052 0.000 0.806 119 A CB -0.667 18.359 19.000 0.044 0.000 0.847 119 A HN 0.191 nan 8.150 nan 0.000 0.482 120 L N 1.003 122.272 121.223 0.077 0.000 2.433 120 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 120 L C -1.874 175.057 176.870 0.101 0.000 1.128 120 L CA -1.595 53.303 54.840 0.096 0.000 0.875 120 L CB 0.957 43.091 42.059 0.125 0.000 1.171 120 L HN -0.040 nan 8.230 nan 0.000 0.463 121 P HA -0.004 nan 4.420 nan 0.000 0.215 121 P C -0.677 176.709 177.300 0.144 0.000 1.157 121 P CA 0.678 63.849 63.100 0.118 0.000 0.856 121 P CB 0.327 32.094 31.700 0.111 0.000 0.786 122 V N -1.397 118.600 119.914 0.138 0.000 2.841 122 V HA 0.719 4.839 4.120 -0.000 0.000 0.310 122 V C -0.680 175.501 176.094 0.144 0.000 1.090 122 V CA -0.975 61.397 62.300 0.119 0.000 0.930 122 V CB 1.990 33.882 31.823 0.116 0.000 1.014 122 V HN 0.021 nan 8.190 nan 0.000 0.425 123 A N 2.143 125.035 122.820 0.119 0.000 2.435 123 A HA 0.979 5.299 4.320 -0.000 0.000 0.304 123 A C -0.506 177.181 177.584 0.171 0.000 1.064 123 A CA -0.474 51.692 52.037 0.216 0.000 0.727 123 A CB 2.338 21.448 19.000 0.184 0.000 1.284 123 A HN 0.855 nan 8.150 nan 0.000 0.415 124 T N 0.220 114.929 114.554 0.259 0.000 2.754 124 T HA 0.661 5.011 4.350 -0.000 0.000 0.296 124 T C -1.464 173.377 174.700 0.235 0.000 1.205 124 T CA -0.425 61.773 62.100 0.164 0.000 1.009 124 T CB 0.772 69.753 68.868 0.190 0.000 1.368 124 T HN 0.596 nan 8.240 nan 0.000 0.509 125 L N 1.461 122.778 121.223 0.155 0.000 2.322 125 L HA 0.880 5.220 4.340 -0.000 0.000 0.269 125 L C -0.282 176.705 176.870 0.196 0.000 1.012 125 L CA -0.970 53.971 54.840 0.167 0.000 0.815 125 L CB 1.872 43.973 42.059 0.070 0.000 1.295 125 L HN 0.991 nan 8.230 nan 0.000 0.438 126 C N -0.206 119.189 119.300 0.158 0.000 3.285 126 C HA 0.870 5.330 4.460 -0.000 0.000 0.325 126 C C -1.043 174.020 174.990 0.121 0.000 1.304 126 C CA -0.684 58.398 59.018 0.107 0.000 1.319 126 C CB 1.226 29.010 27.740 0.074 0.000 1.640 126 C HN 0.998 nan 8.230 nan 0.000 0.477 127 H N 0.404 119.507 119.070 0.054 0.000 2.996 127 H HA 0.787 5.343 4.556 0.000 0.000 0.368 127 H C -0.425 174.926 175.328 0.039 0.000 1.185 127 H CA 0.142 56.212 56.048 0.037 0.000 1.160 127 H CB 0.879 30.657 29.762 0.026 0.000 1.820 127 H HN 1.411 nan 8.280 nan 0.000 0.547 128 A N 2.757 125.719 122.820 0.238 0.000 2.531 128 A HA 0.486 4.806 4.320 -0.000 0.000 0.236 128 A C 0.298 178.017 177.584 0.225 0.000 1.062 128 A CA 0.492 52.629 52.037 0.165 0.000 0.760 128 A CB -0.792 18.277 19.000 0.115 0.000 0.995 128 A HN 0.889 nan 8.150 nan 0.000 0.501 129 I N -0.726 119.926 120.570 0.138 0.000 2.994 129 I HA 0.675 4.845 4.170 -0.000 0.000 0.306 129 I C 0.071 176.266 176.117 0.130 0.000 1.195 129 I CA -0.746 60.632 61.300 0.130 0.000 1.001 129 I CB 2.098 40.138 38.000 0.067 0.000 1.244 129 I HN 0.632 nan 8.210 nan 0.000 0.437 130 S N 2.559 118.307 115.700 0.081 0.000 2.603 130 S HA 0.522 4.992 4.470 -0.000 0.000 0.268 130 S C 1.169 175.767 174.600 -0.002 0.000 1.317 130 S CA -0.012 58.225 58.200 0.061 0.000 1.012 130 S CB 1.616 64.831 63.200 0.026 0.000 0.926 130 S HN 1.050 nan 8.310 nan 0.000 0.539 131 A N 2.280 125.100 122.820 -0.000 0.000 1.933 131 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 131 A C 2.378 179.807 177.584 -0.259 0.000 1.175 131 A CA 1.741 53.639 52.037 -0.232 0.000 0.628 131 A CB -1.618 17.358 19.000 -0.041 0.000 0.814 131 A HN 1.373 nan 8.150 nan 0.000 0.444 132 A N -0.685 122.062 122.820 -0.122 0.000 1.933 132 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 132 A C 2.013 179.536 177.584 -0.103 0.000 1.175 132 A CA 1.565 53.542 52.037 -0.099 0.000 0.628 132 A CB -0.429 18.540 19.000 -0.052 0.000 0.814 132 A HN 0.565 nan 8.150 nan 0.000 0.444 133 E N -0.427 119.720 120.200 -0.087 0.000 2.150 133 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 133 E C 2.075 178.612 176.600 -0.106 0.000 0.985 133 E CA 0.849 57.211 56.400 -0.064 0.000 0.814 133 E CB -0.152 29.536 29.700 -0.019 0.000 0.752 133 E HN 0.570 nan 8.360 nan 0.000 0.466 134 A N 0.657 123.352 122.820 -0.208 0.000 2.209 134 A HA 0.086 4.406 4.320 -0.000 0.000 0.212 134 A C 2.144 179.582 177.584 -0.244 0.000 1.158 134 A CA 1.066 52.932 52.037 -0.285 0.000 0.742 134 A CB -0.154 18.435 19.000 -0.685 0.000 0.790 134 A HN 0.255 nan 8.150 nan 0.000 0.472 135 A N -0.223 122.479 122.820 -0.197 0.000 2.014 135 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 135 A C 0.817 178.360 177.584 -0.068 0.000 1.163 135 A CA 0.340 52.299 52.037 -0.130 0.000 0.652 135 A CB -0.143 18.793 19.000 -0.106 0.000 0.808 135 A HN 0.403 nan 8.150 nan 0.000 0.449 136 E N 0.164 120.330 120.200 -0.057 0.000 2.366 136 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 136 E C -1.849 174.743 176.600 -0.013 0.000 1.015 136 E CA -1.753 54.630 56.400 -0.027 0.000 0.906 136 E CB 0.379 30.065 29.700 -0.023 0.000 0.979 136 E HN 0.186 nan 8.360 nan 0.000 0.443 137 P HA -0.125 nan 4.420 nan 0.000 0.221 137 P C 1.337 178.649 177.300 0.020 0.000 1.150 137 P CA 1.113 64.224 63.100 0.017 0.000 0.800 137 P CB 0.243 31.956 31.700 0.022 0.000 0.787 138 S N -2.562 113.145 115.700 0.012 0.000 2.474 138 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 138 S C 0.932 175.538 174.600 0.011 0.000 0.997 138 S CA 0.746 58.954 58.200 0.013 0.000 0.949 138 S CB -1.354 61.850 63.200 0.007 0.000 0.766 138 S HN 0.008 nan 8.310 nan 0.000 0.517 139 T N 3.132 117.690 114.554 0.007 0.000 2.743 139 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 139 T C -0.346 174.369 174.700 0.025 0.000 0.972 139 T CA -0.528 61.575 62.100 0.005 0.000 0.967 139 T CB 1.420 70.282 68.868 -0.011 0.000 0.926 139 T HN 0.103 nan 8.240 nan 0.000 0.459 140 V N 4.486 124.431 119.914 0.050 0.000 2.583 140 V HA 0.362 4.482 4.120 -0.000 0.000 0.287 140 V C 0.314 176.480 176.094 0.120 0.000 1.051 140 V CA -0.571 61.792 62.300 0.105 0.000 1.010 140 V CB 0.971 32.903 31.823 0.182 0.000 0.988 140 V HN 0.636 nan 8.190 nan 0.000 0.478 141 K N 2.536 123.002 120.400 0.110 0.000 2.156 141 K HA 0.775 5.095 4.320 -0.000 0.000 0.250 141 K C -0.932 175.691 176.600 0.037 0.000 0.955 141 K CA -0.513 55.828 56.287 0.089 0.000 0.855 141 K CB 2.050 34.617 32.500 0.111 0.000 1.101 141 K HN 0.442 nan 8.250 nan 0.000 0.434 142 V N 1.944 121.827 119.914 -0.053 0.000 2.789 142 V HA 0.631 4.750 4.120 -0.000 0.000 0.311 142 V C -1.548 174.408 176.094 -0.231 0.000 1.073 142 V CA -0.766 61.352 62.300 -0.304 0.000 0.921 142 V CB 2.150 33.688 31.823 -0.476 0.000 1.009 142 V HN 0.404 nan 8.190 nan 0.000 0.426 143 V N 6.565 126.314 119.914 -0.275 0.000 2.487 143 V HA 0.649 4.769 4.120 -0.000 0.000 0.298 143 V C -0.121 175.856 176.094 -0.195 0.000 1.028 143 V CA -0.166 62.034 62.300 -0.167 0.000 0.860 143 V CB 1.865 33.643 31.823 -0.075 0.000 0.991 143 V HN 0.946 nan 8.190 nan 0.000 0.427 144 V N 2.601 122.419 119.914 -0.160 0.000 3.166 144 V HA 0.823 4.943 4.120 -0.000 0.000 0.317 144 V C -0.325 175.707 176.094 -0.104 0.000 1.136 144 V CA -0.810 61.401 62.300 -0.148 0.000 1.035 144 V CB 2.147 33.875 31.823 -0.159 0.000 1.110 144 V HN 0.880 nan 8.190 nan 0.000 0.450 145 N N -0.605 118.040 118.700 -0.093 0.000 2.725 145 N HA 0.347 5.087 4.740 -0.000 0.000 0.312 145 N C 0.928 176.395 175.510 -0.073 0.000 1.295 145 N CA 0.069 53.077 53.050 -0.070 0.000 0.914 145 N CB -0.110 38.345 38.487 -0.054 0.000 1.177 145 N HN 0.837 nan 8.380 nan 0.000 0.601 146 T N -2.905 111.614 114.554 -0.058 0.000 2.962 146 T HA -0.039 4.311 4.350 -0.000 0.000 0.270 146 T C 1.219 175.880 174.700 -0.065 0.000 1.088 146 T CA 0.872 62.938 62.100 -0.056 0.000 1.127 146 T CB -0.256 68.587 68.868 -0.042 0.000 0.883 146 T HN 0.441 nan 8.240 nan 0.000 0.493 147 R N 0.661 121.121 120.500 -0.067 0.000 2.320 147 R HA 0.121 4.461 4.340 -0.000 0.000 0.211 147 R C 0.420 176.645 176.300 -0.124 0.000 0.931 147 R CA -0.011 56.043 56.100 -0.077 0.000 1.071 147 R CB 0.048 30.315 30.300 -0.055 0.000 1.025 147 R HN 0.244 nan 8.270 nan 0.000 0.495 148 Q N -0.667 119.051 119.800 -0.137 0.000 2.374 148 Q HA -0.167 4.173 4.340 -0.000 0.000 0.218 148 Q C -0.831 175.059 176.000 -0.185 0.000 0.691 148 Q CA 1.149 56.837 55.803 -0.193 0.000 1.340 148 Q CB -1.759 26.794 28.738 -0.309 0.000 1.498 148 Q HN 0.362 nan 8.270 nan 0.000 0.739 149 D N 0.389 120.714 120.400 -0.126 0.000 2.372 149 D HA 0.429 5.069 4.640 -0.000 0.000 0.243 149 D C 0.467 176.704 176.300 -0.105 0.000 1.121 149 D CA 0.531 54.479 54.000 -0.086 0.000 0.898 149 D CB 0.680 41.454 40.800 -0.044 0.000 1.202 149 D HN 0.297 nan 8.370 nan 0.000 0.428 150 A N 2.143 124.903 122.820 -0.100 0.000 2.366 150 A HA 0.260 4.580 4.320 -0.000 0.000 0.272 150 A C 1.203 178.712 177.584 -0.126 0.000 1.135 150 A CA -0.387 51.520 52.037 -0.217 0.000 0.804 150 A CB 0.239 19.022 19.000 -0.362 0.000 1.064 150 A HN 0.657 nan 8.150 nan 0.000 0.499 151 L N 0.977 122.117 121.223 -0.138 0.000 2.168 151 L HA 0.183 4.523 4.340 -0.000 0.000 0.203 151 L C 0.284 177.205 176.870 0.085 0.000 1.078 151 L CA 0.939 55.765 54.840 -0.023 0.000 0.780 151 L CB -0.083 41.963 42.059 -0.021 0.000 0.939 151 L HN 0.785 nan 8.230 nan 0.000 0.451 152 Y N -1.490 118.705 120.300 -0.176 0.000 2.620 152 Y HA 0.439 4.989 4.550 0.000 0.000 0.331 152 Y C -1.674 174.106 175.900 -0.200 0.000 1.173 152 Y CA -1.846 56.206 58.100 -0.080 0.000 1.076 152 Y CB 1.157 39.614 38.460 -0.004 0.000 1.336 152 Y HN -0.215 nan 8.280 nan 0.000 0.459 153 F N 2.482 121.889 119.950 -0.905 0.000 2.522 153 F HA 0.780 5.307 4.527 -0.000 0.000 0.324 153 F C 0.068 175.309 175.800 -0.932 0.000 1.077 153 F CA -0.548 57.059 58.000 -0.655 0.000 0.944 153 F CB 2.329 41.087 39.000 -0.405 0.000 1.175 153 F HN 0.413 nan 8.300 nan 0.000 0.468 154 S N 0.901 116.495 115.700 -0.177 0.000 2.578 154 S HA 0.402 4.872 4.470 -0.000 0.000 0.272 154 S C -0.038 174.599 174.600 0.061 0.000 1.145 154 S CA -0.804 57.369 58.200 -0.045 0.000 0.835 154 S CB 1.454 64.734 63.200 0.132 0.000 1.104 154 S HN 0.722 nan 8.310 nan 0.000 0.458 155 R N 0.839 121.388 120.500 0.081 0.000 2.276 155 R HA 0.176 4.516 4.340 -0.000 0.000 0.196 155 R C 0.684 177.028 176.300 0.074 0.000 0.961 155 R CA 0.247 56.389 56.100 0.071 0.000 1.024 155 R CB 0.098 30.436 30.300 0.065 0.000 0.940 155 R HN 0.481 nan 8.270 nan 0.000 0.480 156 S N 1.665 117.429 115.700 0.106 0.000 2.565 156 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 156 S C -2.428 172.243 174.600 0.118 0.000 1.309 156 S CA -1.695 56.573 58.200 0.114 0.000 1.043 156 S CB 0.896 64.187 63.200 0.151 0.000 0.939 156 S HN -0.115 nan 8.310 nan 0.000 0.504 157 P HA 0.240 nan 4.420 nan 0.000 0.268 157 P C -0.859 176.587 177.300 0.242 0.000 1.282 157 P CA 0.077 63.227 63.100 0.083 0.000 0.880 157 P CB -0.536 31.137 31.700 -0.044 0.000 0.971 158 I N 1.747 122.495 120.570 0.298 0.000 2.569 158 I HA 0.686 4.856 4.170 -0.000 0.000 0.296 158 I C -2.589 173.666 176.117 0.230 0.000 1.028 158 I CA -3.452 58.010 61.300 0.271 0.000 1.082 158 I CB 2.563 40.691 38.000 0.214 0.000 1.264 158 I HN 0.025 nan 8.210 nan 0.000 0.429 159 P HA -0.003 nan 4.420 nan 0.000 0.271 159 P C -1.024 176.373 177.300 0.161 0.000 1.218 159 P CA 0.162 63.298 63.100 0.060 0.000 0.780 159 P CB 0.556 32.215 31.700 -0.069 0.000 0.901 160 Y N 5.684 126.039 120.300 0.091 0.000 2.620 160 Y HA 0.092 4.642 4.550 0.000 0.000 0.330 160 Y C -1.297 174.655 175.900 0.087 0.000 1.186 160 Y CA -1.291 56.871 58.100 0.103 0.000 1.467 160 Y CB 0.095 38.593 38.460 0.064 0.000 1.262 160 Y HN 0.297 nan 8.280 nan 0.000 0.550 161 P HA 0.144 nan 4.420 nan 0.000 0.225 161 P C 0.047 177.202 177.300 -0.241 0.000 1.813 161 P CA -0.074 62.857 63.100 -0.282 0.000 1.013 161 P CB 0.394 31.983 31.700 -0.185 0.000 1.961 162 R N 2.871 123.395 120.500 0.040 0.000 2.080 162 R HA -0.054 4.286 4.340 -0.000 0.000 0.236 162 R C 0.658 176.994 176.300 0.060 0.000 1.137 162 R CA 1.405 57.612 56.100 0.178 0.000 0.943 162 R CB -0.138 30.294 30.300 0.220 0.000 0.846 162 R HN 0.173 nan 8.270 nan 0.000 0.431 163 N N 0.627 119.345 118.700 0.031 0.000 2.955 163 N HA 0.155 4.895 4.740 -0.000 0.000 0.242 163 N C -0.091 175.412 175.510 -0.011 0.000 1.123 163 N CA 0.521 53.577 53.050 0.010 0.000 0.949 163 N CB 1.494 39.986 38.487 0.009 0.000 1.214 163 N HN 0.344 nan 8.380 nan 0.000 0.504 164 A N 1.767 124.575 122.820 -0.020 0.000 2.009 164 A HA -0.264 4.056 4.320 -0.000 0.000 0.222 164 A C 1.658 179.240 177.584 -0.004 0.000 1.175 164 A CA 1.660 53.685 52.037 -0.020 0.000 0.651 164 A CB -0.159 18.827 19.000 -0.023 0.000 0.815 164 A HN 0.534 nan 8.150 nan 0.000 0.459 165 E N 0.148 120.345 120.200 -0.006 0.000 2.478 165 E HA -0.037 4.313 4.350 -0.000 0.000 0.198 165 E C 1.342 177.932 176.600 -0.016 0.000 1.046 165 E CA 1.079 57.476 56.400 -0.004 0.000 0.870 165 E CB -0.094 29.604 29.700 -0.003 0.000 0.818 165 E HN 0.652 nan 8.360 nan 0.000 0.527 166 K N 0.265 120.648 120.400 -0.029 0.000 2.358 166 K HA 0.354 4.674 4.320 -0.000 0.000 0.200 166 K C 0.210 176.757 176.600 -0.088 0.000 1.030 166 K CA 0.172 56.431 56.287 -0.046 0.000 1.097 166 K CB 0.949 33.427 32.500 -0.037 0.000 0.862 166 K HN 0.099 nan 8.250 nan 0.000 0.534 167 A N 2.277 125.034 122.820 -0.106 0.000 2.409 167 A HA 0.243 4.563 4.320 -0.000 0.000 0.267 167 A C -0.283 177.116 177.584 -0.307 0.000 1.127 167 A CA -0.024 51.865 52.037 -0.248 0.000 0.795 167 A CB 0.164 19.042 19.000 -0.202 0.000 1.061 167 A HN 0.159 nan 8.150 nan 0.000 0.502 168 R N 1.637 121.883 120.500 -0.424 0.000 2.534 168 R HA 0.451 4.791 4.340 -0.000 0.000 0.301 168 R C -1.730 174.276 176.300 -0.490 0.000 0.961 168 R CA -0.350 55.573 56.100 -0.294 0.000 0.871 168 R CB 1.547 31.754 30.300 -0.155 0.000 1.170 168 R HN 0.763 nan 8.270 nan 0.000 0.446 169 Y N 2.860 123.147 120.300 -0.023 0.000 2.360 169 Y HA 0.411 4.960 4.550 -0.000 0.000 0.337 169 Y C 0.116 175.992 175.900 -0.039 0.000 1.039 169 Y CA -0.625 57.457 58.100 -0.030 0.000 1.109 169 Y CB 1.473 39.917 38.460 -0.027 0.000 1.201 169 Y HN 0.251 nan 8.280 nan 0.000 0.458 170 L N 4.150 125.418 121.223 0.075 0.000 2.325 170 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 170 L C -0.375 176.483 176.870 -0.020 0.000 1.004 170 L CA -0.916 53.923 54.840 -0.001 0.000 0.823 170 L CB 1.800 43.835 42.059 -0.040 0.000 1.236 170 L HN 0.544 nan 8.230 nan 0.000 0.415 171 K N 3.250 123.565 120.400 -0.142 0.000 2.174 171 K HA 0.238 4.558 4.320 -0.000 0.000 0.275 171 K C -0.498 176.057 176.600 -0.075 0.000 1.015 171 K CA -0.493 55.699 56.287 -0.159 0.000 0.933 171 K CB 0.952 33.238 32.500 -0.357 0.000 1.025 171 K HN 0.620 nan 8.250 nan 0.000 0.463 172 H N 3.577 122.612 119.070 -0.059 0.000 2.668 172 H HA 0.197 4.753 4.556 -0.000 0.000 0.303 172 H C -1.024 174.278 175.328 -0.044 0.000 1.074 172 H CA -0.896 55.158 56.048 0.011 0.000 1.406 172 H CB 1.002 30.860 29.762 0.161 0.000 1.442 172 H HN 0.275 nan 8.280 nan 0.000 0.482 173 V N 5.384 125.184 119.914 -0.189 0.000 2.385 173 V HA 0.086 4.206 4.120 -0.000 0.000 0.269 173 V C 1.322 176.997 176.094 -0.699 0.000 1.043 173 V CA 0.048 62.167 62.300 -0.301 0.000 0.906 173 V CB 1.148 32.925 31.823 -0.077 0.000 0.995 173 V HN 1.037 nan 8.190 nan 0.000 0.467 174 G N 6.321 114.695 108.800 -0.711 0.000 3.211 174 G HA2 0.130 4.090 3.960 -0.000 0.000 0.235 174 G HA3 0.130 4.090 3.960 -0.000 0.000 0.235 174 G C 0.168 174.719 174.900 -0.581 0.000 1.032 174 G CA 0.055 44.697 45.100 -0.763 0.000 1.819 174 G HN 0.618 nan 8.290 nan 0.000 0.590 175 I N -0.162 120.067 120.570 -0.568 0.000 2.441 175 I HA 0.459 4.629 4.170 -0.000 0.000 0.295 175 I C -0.799 175.056 176.117 -0.436 0.000 0.994 175 I CA -1.031 60.069 61.300 -0.333 0.000 1.144 175 I CB 1.791 39.687 38.000 -0.172 0.000 1.314 175 I HN 0.060 nan 8.210 nan 0.000 0.445 176 Y N 3.556 123.758 120.300 -0.162 0.000 2.512 176 Y HA 0.735 5.285 4.550 -0.000 0.000 0.348 176 Y C -0.025 175.608 175.900 -0.444 0.000 0.990 176 Y CA -1.007 56.869 58.100 -0.373 0.000 1.033 176 Y CB 2.154 40.195 38.460 -0.698 0.000 1.259 176 Y HN 0.546 nan 8.280 nan 0.000 0.461 177 A N 2.551 125.205 122.820 -0.278 0.000 2.343 177 A HA 0.837 5.157 4.320 -0.000 0.000 0.308 177 A C -1.925 175.560 177.584 -0.164 0.000 1.092 177 A CA -0.656 51.294 52.037 -0.145 0.000 0.751 177 A CB 0.338 19.305 19.000 -0.055 0.000 1.203 177 A HN 0.742 nan 8.150 nan 0.000 0.452 178 Y N 0.517 120.877 120.300 0.101 0.000 2.512 178 Y HA 0.717 5.267 4.550 -0.000 0.000 0.348 178 Y C 0.414 176.381 175.900 0.111 0.000 0.990 178 Y CA -1.296 56.852 58.100 0.079 0.000 1.033 178 Y CB 1.457 39.922 38.460 0.008 0.000 1.259 178 Y HN 0.732 nan 8.280 nan 0.000 0.461 179 R N 1.008 121.660 120.500 0.253 0.000 2.738 179 R HA 0.169 4.509 4.340 -0.000 0.000 0.268 179 R C 1.546 177.966 176.300 0.200 0.000 1.062 179 R CA -0.094 56.113 56.100 0.179 0.000 1.158 179 R CB 0.428 30.802 30.300 0.123 0.000 1.046 179 R HN 0.843 nan 8.270 nan 0.000 0.493 180 R N 1.606 122.226 120.500 0.200 0.000 2.091 180 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 180 R C 1.099 177.432 176.300 0.055 0.000 1.136 180 R CA 2.309 58.535 56.100 0.210 0.000 0.959 180 R CB -0.284 30.144 30.300 0.213 0.000 0.856 180 R HN 0.878 nan 8.270 nan 0.000 0.437 181 D N -0.295 120.138 120.400 0.055 0.000 2.218 181 D HA -0.127 4.513 4.640 -0.000 0.000 0.204 181 D C 1.761 178.072 176.300 0.018 0.000 0.976 181 D CA 1.041 55.058 54.000 0.027 0.000 0.853 181 D CB -0.175 40.648 40.800 0.039 0.000 0.939 181 D HN 0.216 nan 8.370 nan 0.000 0.481 182 V N 1.456 121.390 119.914 0.033 0.000 2.295 182 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 182 V C 2.844 178.913 176.094 -0.041 0.000 1.049 182 V CA 1.321 63.642 62.300 0.034 0.000 1.024 182 V CB -0.543 31.334 31.823 0.090 0.000 0.648 182 V HN 0.219 nan 8.190 nan 0.000 0.447 183 L N -0.711 120.404 121.223 -0.180 0.000 2.093 183 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 183 L C 2.629 179.395 176.870 -0.174 0.000 1.085 183 L CA 1.421 56.080 54.840 -0.302 0.000 0.755 183 L CB -0.696 41.030 42.059 -0.556 0.000 0.904 183 L HN 0.353 nan 8.230 nan 0.000 0.435 184 Q N 0.724 120.436 119.800 -0.147 0.000 2.308 184 Q HA -0.183 4.157 4.340 -0.000 0.000 0.209 184 Q C 0.582 176.575 176.000 -0.011 0.000 0.985 184 Q CA 1.568 57.313 55.803 -0.097 0.000 0.881 184 Q CB -0.188 28.513 28.738 -0.061 0.000 0.917 184 Q HN 0.758 nan 8.270 nan 0.000 0.443 185 N N -2.331 116.374 118.700 0.008 0.000 2.536 185 N HA 0.023 4.763 4.740 -0.000 0.000 0.286 185 N C 0.202 175.739 175.510 0.043 0.000 1.577 185 N CA -0.179 52.887 53.050 0.026 0.000 0.883 185 N CB 0.093 38.590 38.487 0.018 0.000 1.390 185 N HN 0.082 nan 8.380 nan 0.000 0.491 186 Y N 1.516 121.767 120.300 -0.082 0.000 2.365 186 Y HA 0.171 4.721 4.550 0.000 0.000 0.293 186 Y C 1.848 177.714 175.900 -0.057 0.000 1.119 186 Y CA 1.053 59.100 58.100 -0.087 0.000 1.203 186 Y CB 0.329 38.693 38.460 -0.159 0.000 1.026 186 Y HN 0.087 nan 8.280 nan 0.000 0.549 187 S N 0.042 115.725 115.700 -0.028 0.000 2.603 187 S HA -0.031 4.439 4.470 -0.000 0.000 0.220 187 S C 0.879 175.423 174.600 -0.093 0.000 0.967 187 S CA 0.451 58.601 58.200 -0.083 0.000 0.920 187 S CB -0.113 63.113 63.200 0.044 0.000 0.773 187 S HN 0.449 nan 8.310 nan 0.000 0.529 188 Q N 0.596 120.347 119.800 -0.082 0.000 2.172 188 Q HA 0.391 4.731 4.340 -0.000 0.000 0.217 188 Q C -0.390 175.562 176.000 -0.081 0.000 0.832 188 Q CA 0.047 55.813 55.803 -0.062 0.000 1.010 188 Q CB 0.296 29.018 28.738 -0.026 0.000 1.133 188 Q HN 0.410 nan 8.270 nan 0.000 0.489 189 L N 2.690 123.827 121.223 -0.142 0.000 2.350 189 L HA 0.389 4.729 4.340 -0.000 0.000 0.275 189 L C -1.721 175.080 176.870 -0.115 0.000 1.099 189 L CA -1.992 52.771 54.840 -0.128 0.000 0.808 189 L CB 0.447 42.396 42.059 -0.184 0.000 1.149 189 L HN 0.066 nan 8.230 nan 0.000 0.442 190 P HA -0.056 nan 4.420 nan 0.000 0.267 190 P C -0.491 176.773 177.300 -0.061 0.000 1.201 190 P CA -0.201 62.867 63.100 -0.054 0.000 0.775 190 P CB 0.562 32.243 31.700 -0.031 0.000 0.854 191 E N 0.709 120.880 120.200 -0.047 0.000 2.452 191 E HA 0.065 4.415 4.350 -0.000 0.000 0.261 191 E C -0.341 176.246 176.600 -0.021 0.000 0.987 191 E CA -0.035 56.341 56.400 -0.040 0.000 0.926 191 E CB 0.296 29.980 29.700 -0.026 0.000 0.934 191 E HN 0.296 nan 8.360 nan 0.000 0.452 192 S N 5.825 121.516 115.700 -0.015 0.000 2.420 192 S HA 0.083 4.553 4.470 -0.000 0.000 0.313 192 S C 0.934 175.550 174.600 0.027 0.000 1.079 192 S CA -0.797 57.411 58.200 0.013 0.000 1.104 192 S CB 0.989 64.204 63.200 0.026 0.000 0.969 192 S HN 0.750 nan 8.310 nan 0.000 0.471 193 M N 6.422 126.040 119.600 0.030 0.000 2.108 193 M HA 0.028 4.508 4.480 -0.000 0.000 0.261 193 M C -1.389 174.945 176.300 0.058 0.000 1.066 193 M CA 1.907 57.227 55.300 0.034 0.000 1.107 193 M CB -2.023 30.593 32.600 0.027 0.000 1.356 193 M HN 0.438 nan 8.290 nan 0.000 0.406 194 P HA -0.165 nan 4.420 nan 0.000 0.215 194 P C 1.360 178.732 177.300 0.119 0.000 1.153 194 P CA 1.477 64.658 63.100 0.135 0.000 0.853 194 P CB -0.248 31.579 31.700 0.212 0.000 0.788 195 E N -0.347 119.908 120.200 0.090 0.000 2.038 195 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 195 E C 1.951 178.585 176.600 0.058 0.000 1.000 195 E CA 1.192 57.633 56.400 0.068 0.000 0.803 195 E CB -0.242 29.484 29.700 0.044 0.000 0.750 195 E HN 0.124 nan 8.360 nan 0.000 0.448 196 Q N -0.185 119.643 119.800 0.047 0.000 2.124 196 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 196 Q C 1.960 177.987 176.000 0.046 0.000 0.977 196 Q CA 1.458 57.285 55.803 0.039 0.000 0.850 196 Q CB -0.316 28.439 28.738 0.028 0.000 0.901 196 Q HN 0.383 nan 8.270 nan 0.000 0.429 197 A N 0.968 123.821 122.820 0.056 0.000 1.878 197 A HA -0.093 4.227 4.320 -0.000 0.000 0.213 197 A C 1.936 179.560 177.584 0.068 0.000 1.192 197 A CA 0.858 52.930 52.037 0.059 0.000 0.619 197 A CB -0.106 18.933 19.000 0.065 0.000 0.837 197 A HN 0.226 nan 8.150 nan 0.000 0.446 198 E N -0.552 119.698 120.200 0.084 0.000 2.230 198 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 198 E C 0.104 176.744 176.600 0.066 0.000 0.987 198 E CA 0.732 57.183 56.400 0.085 0.000 0.841 198 E CB 0.070 29.833 29.700 0.106 0.000 0.783 198 E HN 0.385 nan 8.360 nan 0.000 0.481 199 S N 0.034 115.770 115.700 0.061 0.000 3.886 199 S HA -0.160 4.310 4.470 -0.000 0.000 0.398 199 S C -0.427 174.206 174.600 0.056 0.000 0.931 199 S CA 0.099 58.331 58.200 0.055 0.000 1.217 199 S CB -1.480 61.750 63.200 0.050 0.000 0.874 199 S HN 0.224 nan 8.310 nan 0.000 0.521 200 L N 2.631 123.886 121.223 0.054 0.000 2.415 200 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 200 L C 1.338 178.233 176.870 0.041 0.000 0.984 200 L CA -0.411 54.455 54.840 0.044 0.000 0.853 200 L CB 1.348 43.417 42.059 0.018 0.000 1.215 200 L HN 0.566 nan 8.230 nan 0.000 0.419 201 E N 3.060 123.296 120.200 0.059 0.000 2.097 201 E HA -0.305 4.045 4.350 -0.000 0.000 0.196 201 E C 1.278 177.918 176.600 0.066 0.000 1.000 201 E CA 1.521 57.973 56.400 0.088 0.000 0.804 201 E CB -0.027 29.732 29.700 0.098 0.000 0.740 201 E HN 0.783 nan 8.360 nan 0.000 0.454 202 Q N 1.496 121.260 119.800 -0.060 0.000 2.368 202 Q HA -0.146 4.194 4.340 -0.000 0.000 0.210 202 Q C 2.176 178.143 176.000 -0.055 0.000 0.982 202 Q CA 1.223 56.934 55.803 -0.154 0.000 0.884 202 Q CB -0.583 27.950 28.738 -0.342 0.000 0.933 202 Q HN 0.477 nan 8.270 nan 0.000 0.460 203 L N 0.233 121.450 121.223 -0.010 0.000 2.465 203 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 203 L C 2.763 179.684 176.870 0.085 0.000 1.145 203 L CA 0.594 55.476 54.840 0.069 0.000 0.834 203 L CB -0.341 41.776 42.059 0.097 0.000 0.944 203 L HN 0.189 nan 8.230 nan 0.000 0.451 204 R N 0.453 120.996 120.500 0.072 0.000 2.148 204 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 204 R C 2.173 178.509 176.300 0.060 0.000 1.088 204 R CA 0.853 56.966 56.100 0.020 0.000 0.985 204 R CB 0.055 30.286 30.300 -0.115 0.000 0.880 204 R HN 0.352 nan 8.270 nan 0.000 0.451 205 L N -0.165 121.139 121.223 0.135 0.000 2.072 205 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 205 L C 2.509 179.450 176.870 0.119 0.000 1.079 205 L CA 1.099 56.025 54.840 0.143 0.000 0.752 205 L CB -0.298 41.855 42.059 0.156 0.000 0.906 205 L HN 0.226 nan 8.230 nan 0.000 0.436 206 M N -0.369 119.312 119.600 0.134 0.000 2.117 206 M HA -0.207 4.273 4.480 -0.000 0.000 0.262 206 M C 1.984 178.354 176.300 0.116 0.000 1.065 206 M CA 1.770 57.161 55.300 0.152 0.000 1.114 206 M CB -0.796 31.937 32.600 0.222 0.000 1.361 206 M HN 0.256 nan 8.290 nan 0.000 0.408 207 N N 0.762 119.523 118.700 0.102 0.000 2.272 207 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 207 N C 1.122 176.662 175.510 0.049 0.000 1.014 207 N CA 1.486 54.578 53.050 0.070 0.000 0.870 207 N CB 0.041 38.559 38.487 0.052 0.000 0.975 207 N HN 0.321 nan 8.380 nan 0.000 0.433 208 A N -1.142 121.708 122.820 0.051 0.000 2.379 208 A HA 0.479 4.799 4.320 -0.000 0.000 0.236 208 A C 1.370 178.984 177.584 0.050 0.000 1.272 208 A CA 0.333 52.394 52.037 0.040 0.000 0.886 208 A CB -0.675 18.344 19.000 0.032 0.000 0.962 208 A HN 0.384 nan 8.150 nan 0.000 0.504 209 G N -0.352 108.484 108.800 0.061 0.000 2.155 209 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.257 209 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.257 209 G C 0.124 175.065 174.900 0.069 0.000 0.983 209 G CA 0.441 45.577 45.100 0.060 0.000 0.676 209 G HN 0.537 nan 8.290 nan 0.000 0.528 210 I N 1.242 121.862 120.570 0.084 0.000 2.363 210 I HA 0.148 4.317 4.170 -0.000 0.000 0.292 210 I C 0.722 176.904 176.117 0.108 0.000 1.075 210 I CA -0.768 60.588 61.300 0.094 0.000 1.333 210 I CB 0.650 38.714 38.000 0.107 0.000 1.415 210 I HN 0.154 nan 8.210 nan 0.000 0.502 211 N N 7.344 126.102 118.700 0.096 0.000 2.492 211 N HA 0.248 4.988 4.740 -0.000 0.000 0.262 211 N C -0.889 174.696 175.510 0.125 0.000 1.202 211 N CA 0.372 53.482 53.050 0.100 0.000 0.926 211 N CB 0.567 39.099 38.487 0.075 0.000 1.078 211 N HN 0.419 nan 8.380 nan 0.000 0.454 212 I N 2.481 123.138 120.570 0.145 0.000 2.411 212 I HA 0.279 4.449 4.170 -0.000 0.000 0.284 212 I C 0.185 176.387 176.117 0.142 0.000 1.012 212 I CA -0.773 60.638 61.300 0.184 0.000 1.119 212 I CB 1.526 39.700 38.000 0.290 0.000 1.261 212 I HN 0.423 nan 8.210 nan 0.000 0.448 213 R N 3.952 124.533 120.500 0.135 0.000 2.349 213 R HA 0.495 4.835 4.340 -0.000 0.000 0.299 213 R C -0.424 175.903 176.300 0.045 0.000 1.027 213 R CA -0.159 55.959 56.100 0.030 0.000 0.958 213 R CB 1.362 31.663 30.300 0.002 0.000 1.047 213 R HN 0.523 nan 8.270 nan 0.000 0.468 214 T N 3.781 118.246 114.554 -0.148 0.000 2.922 214 T HA 0.460 4.810 4.350 -0.000 0.000 0.285 214 T C -1.155 173.299 174.700 -0.410 0.000 1.005 214 T CA 0.087 62.127 62.100 -0.099 0.000 1.061 214 T CB 0.378 69.176 68.868 -0.117 0.000 1.007 214 T HN 0.361 nan 8.240 nan 0.000 0.502 215 F N 1.377 121.343 119.950 0.026 0.000 2.617 215 F HA 0.319 4.846 4.527 0.000 0.000 0.325 215 F C 0.305 176.122 175.800 0.028 0.000 1.179 215 F CA -0.929 57.083 58.000 0.021 0.000 0.965 215 F CB 1.623 40.634 39.000 0.018 0.000 1.232 215 F HN 0.452 nan 8.300 nan 0.000 0.461 216 E N 3.359 123.642 120.200 0.139 0.000 2.289 216 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 216 E C -0.878 175.796 176.600 0.124 0.000 1.032 216 E CA -0.425 56.043 56.400 0.113 0.000 0.854 216 E CB 1.244 30.981 29.700 0.061 0.000 1.046 216 E HN 0.513 nan 8.360 nan 0.000 0.409 217 V N 0.457 120.446 119.914 0.125 0.000 3.155 217 V HA 0.843 4.963 4.120 -0.000 0.000 0.313 217 V C -0.076 176.059 176.094 0.067 0.000 1.162 217 V CA -0.871 61.480 62.300 0.086 0.000 1.048 217 V CB 1.189 33.054 31.823 0.071 0.000 1.092 217 V HN 0.780 nan 8.190 nan 0.000 0.447 218 A N 0.907 123.729 122.820 0.004 0.000 2.386 218 A HA 0.724 5.044 4.320 -0.000 0.000 0.246 218 A C 0.913 178.378 177.584 -0.199 0.000 1.089 218 A CA 0.166 52.169 52.037 -0.056 0.000 0.790 218 A CB -0.280 18.686 19.000 -0.057 0.000 1.042 218 A HN 2.444 nan 8.150 nan 0.000 0.497 219 A N 1.206 123.827 122.820 -0.332 0.000 2.567 219 A HA 0.453 4.773 4.320 -0.000 0.000 0.240 219 A C 0.984 178.269 177.584 -0.499 0.000 1.053 219 A CA 0.750 52.326 52.037 -0.768 0.000 0.755 219 A CB -0.819 17.933 19.000 -0.412 0.000 0.978 219 A HN 1.551 nan 8.150 nan 0.000 0.507 220 T N 0.911 115.140 114.554 -0.542 0.000 2.912 220 T HA 0.644 4.994 4.350 -0.000 0.000 0.280 220 T C 0.639 175.276 174.700 -0.106 0.000 0.989 220 T CA -0.118 61.875 62.100 -0.178 0.000 0.995 220 T CB 1.361 70.209 68.868 -0.035 0.000 1.077 220 T HN 1.196 nan 8.240 nan 0.000 0.531 221 G N 1.591 110.353 108.800 -0.064 0.000 2.483 221 G HA2 0.512 4.472 3.960 -0.000 0.000 0.248 221 G HA3 0.512 4.472 3.960 -0.000 0.000 0.248 221 G C -2.026 172.860 174.900 -0.025 0.000 1.248 221 G CA -1.176 43.896 45.100 -0.048 0.000 0.838 221 G HN 0.768 nan 8.290 nan 0.000 0.566 222 P HA 0.243 nan 4.420 nan 0.000 0.271 222 P C 0.348 177.638 177.300 -0.017 0.000 1.244 222 P CA -0.066 63.029 63.100 -0.009 0.000 0.793 222 P CB 0.942 32.635 31.700 -0.012 0.000 0.984 223 G N -0.808 107.985 108.800 -0.012 0.000 2.471 223 G HA2 0.454 4.414 3.960 -0.000 0.000 0.332 223 G HA3 0.454 4.414 3.960 -0.000 0.000 0.332 223 G C -0.846 174.045 174.900 -0.016 0.000 1.176 223 G CA -0.697 44.394 45.100 -0.016 0.000 0.949 223 G HN 0.321 nan 8.290 nan 0.000 0.488 224 V N 1.911 121.816 119.914 -0.015 0.000 2.267 224 V HA 0.212 4.332 4.120 -0.000 0.000 0.254 224 V C -0.176 175.911 176.094 -0.012 0.000 1.144 224 V CA -0.046 62.245 62.300 -0.015 0.000 0.992 224 V CB 0.453 32.268 31.823 -0.013 0.000 1.199 224 V HN 0.743 nan 8.190 nan 0.000 0.493 225 D N 1.071 121.465 120.400 -0.011 0.000 2.461 225 D HA 0.113 4.753 4.640 -0.000 0.000 0.266 225 D C 1.034 177.328 176.300 -0.009 0.000 1.085 225 D CA 0.522 54.516 54.000 -0.009 0.000 0.887 225 D CB 1.216 42.012 40.800 -0.006 0.000 1.309 225 D HN 0.534 nan 8.370 nan 0.000 0.498 226 T N 0.520 115.069 114.554 -0.008 0.000 2.863 226 T HA 0.351 4.701 4.350 -0.000 0.000 0.285 226 T C -2.226 172.469 174.700 -0.008 0.000 1.009 226 T CA -2.255 59.841 62.100 -0.007 0.000 0.989 226 T CB 2.207 71.072 68.868 -0.005 0.000 1.004 226 T HN -0.350 nan 8.240 nan 0.000 0.455 227 P HA -0.041 nan 4.420 nan 0.000 0.218 227 P C 1.146 178.442 177.300 -0.007 0.000 1.146 227 P CA 1.066 64.162 63.100 -0.007 0.000 0.813 227 P CB 0.099 31.796 31.700 -0.004 0.000 0.778 228 A N -1.301 121.515 122.820 -0.006 0.000 1.855 228 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 228 A C 2.336 179.914 177.584 -0.009 0.000 1.191 228 A CA 1.650 53.682 52.037 -0.007 0.000 0.613 228 A CB -1.515 17.482 19.000 -0.006 0.000 0.829 228 A HN 0.215 nan 8.150 nan 0.000 0.442 229 C N -1.009 118.285 119.300 -0.010 0.000 2.450 229 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 229 C C 2.520 177.500 174.990 -0.017 0.000 1.335 229 C CA 0.858 59.868 59.018 -0.013 0.000 1.749 229 C CB -1.350 26.383 27.740 -0.011 0.000 1.963 229 C HN 0.695 nan 8.230 nan 0.000 0.501 230 L N 1.378 122.592 121.223 -0.015 0.000 2.189 230 L HA -0.138 4.202 4.340 -0.000 0.000 0.214 230 L C 2.275 179.133 176.870 -0.020 0.000 1.097 230 L CA 2.065 56.895 54.840 -0.017 0.000 0.764 230 L CB -0.640 41.412 42.059 -0.013 0.000 0.900 230 L HN 0.238 nan 8.230 nan 0.000 0.436 231 E N -0.111 120.079 120.200 -0.017 0.000 2.122 231 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 231 E C 2.151 178.738 176.600 -0.022 0.000 0.977 231 E CA 0.889 57.279 56.400 -0.017 0.000 0.820 231 E CB -0.109 29.583 29.700 -0.012 0.000 0.770 231 E HN 0.558 nan 8.360 nan 0.000 0.462 232 K N 0.744 121.131 120.400 -0.021 0.000 2.097 232 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 232 K C 1.992 178.572 176.600 -0.034 0.000 1.049 232 K CA 0.941 57.213 56.287 -0.024 0.000 0.933 232 K CB 0.107 32.594 32.500 -0.021 0.000 0.717 232 K HN -0.093 nan 8.250 nan 0.000 0.442 233 V N 1.214 121.105 119.914 -0.038 0.000 2.427 233 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 233 V C 2.258 178.310 176.094 -0.070 0.000 1.051 233 V CA 1.708 63.975 62.300 -0.055 0.000 1.048 233 V CB -0.460 31.330 31.823 -0.055 0.000 0.666 233 V HN 0.326 nan 8.190 nan 0.000 0.456 234 R N 0.182 120.650 120.500 -0.054 0.000 2.073 234 R HA -0.039 4.301 4.340 -0.000 0.000 0.229 234 R C 2.478 178.749 176.300 -0.048 0.000 1.120 234 R CA 1.334 57.401 56.100 -0.054 0.000 0.967 234 R CB -0.578 29.704 30.300 -0.031 0.000 0.862 234 R HN 0.519 nan 8.270 nan 0.000 0.436 235 A N 1.715 124.512 122.820 -0.038 0.000 1.858 235 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 235 A C 2.231 179.792 177.584 -0.039 0.000 1.190 235 A CA 1.198 53.216 52.037 -0.032 0.000 0.617 235 A CB -0.630 18.355 19.000 -0.026 0.000 0.827 235 A HN 0.136 nan 8.150 nan 0.000 0.443 236 L N -1.911 119.285 121.223 -0.045 0.000 1.994 236 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 236 L C 2.792 179.624 176.870 -0.062 0.000 1.071 236 L CA 1.977 56.788 54.840 -0.050 0.000 0.745 236 L CB -0.639 41.389 42.059 -0.052 0.000 0.892 236 L HN 0.472 nan 8.230 nan 0.000 0.431 237 M N 0.400 119.948 119.600 -0.088 0.000 2.108 237 M HA -0.228 4.252 4.480 -0.000 0.000 0.257 237 M C 2.212 178.463 176.300 -0.082 0.000 1.071 237 M CA 2.271 57.499 55.300 -0.120 0.000 1.093 237 M CB -0.424 32.052 32.600 -0.207 0.000 1.345 237 M HN 0.238 nan 8.290 nan 0.000 0.403 238 A N -1.189 121.595 122.820 -0.060 0.000 1.929 238 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 238 A C 2.160 179.727 177.584 -0.028 0.000 1.176 238 A CA 1.422 53.438 52.037 -0.034 0.000 0.628 238 A CB -0.759 18.226 19.000 -0.024 0.000 0.816 238 A HN 0.631 nan 8.150 nan 0.000 0.444 239 Q N -0.014 119.767 119.800 -0.032 0.000 2.170 239 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 239 Q C 1.783 177.767 176.000 -0.026 0.000 0.976 239 Q CA 1.643 57.430 55.803 -0.026 0.000 0.858 239 Q CB -0.161 28.561 28.738 -0.027 0.000 0.907 239 Q HN 0.798 nan 8.270 nan 0.000 0.433 240 E N 0.052 120.233 120.200 -0.033 0.000 2.077 240 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 240 E C 2.209 178.796 176.600 -0.022 0.000 0.989 240 E CA 0.865 57.246 56.400 -0.031 0.000 0.800 240 E CB -0.092 29.583 29.700 -0.040 0.000 0.746 240 E HN 0.338 nan 8.360 nan 0.000 0.452 241 L N 0.988 122.199 121.223 -0.019 0.000 2.081 241 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 241 L C 1.601 178.466 176.870 -0.009 0.000 1.080 241 L CA 0.451 55.285 54.840 -0.009 0.000 0.754 241 L CB -0.706 41.351 42.059 -0.004 0.000 0.893 241 L HN 0.047 nan 8.230 nan 0.000 0.433 242 A N 0.000 122.813 122.820 -0.012 0.000 2.254 242 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 242 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 242 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 242 A HN 0.000 nan 8.150 nan 0.000 0.486