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 1h7g_1_B 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 L 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 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 K N 2.906 123.281 120.400 -0.043 0.000 2.234 2 K HA 0.752 5.072 4.320 -0.000 0.000 0.282 2 K C -0.326 176.213 176.600 -0.102 0.000 1.039 2 K CA -0.159 56.093 56.287 -0.060 0.000 0.928 2 K CB 0.928 33.394 32.500 -0.057 0.000 1.039 2 K HN 0.570 nan 8.250 nan 0.000 0.470 3 A N 3.490 126.256 122.820 -0.089 0.000 2.371 3 A HA 0.594 4.914 4.320 -0.000 0.000 0.311 3 A C -1.028 176.507 177.584 -0.082 0.000 1.068 3 A CA -0.755 51.216 52.037 -0.109 0.000 0.744 3 A CB 1.348 20.311 19.000 -0.062 0.000 1.239 3 A HN 0.561 nan 8.150 nan 0.000 0.435 4 V N -0.085 119.769 119.914 -0.100 0.000 2.914 4 V HA 0.784 4.904 4.120 -0.000 0.000 0.314 4 V C -0.607 175.533 176.094 0.076 0.000 1.084 4 V CA -0.840 61.468 62.300 0.015 0.000 0.963 4 V CB 1.629 33.495 31.823 0.072 0.000 1.025 4 V HN 0.716 nan 8.190 nan 0.000 0.432 5 I N 2.890 123.526 120.570 0.110 0.000 2.354 5 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 5 I C -0.664 175.565 176.117 0.187 0.000 0.989 5 I CA -0.800 60.568 61.300 0.113 0.000 1.188 5 I CB 1.928 39.947 38.000 0.031 0.000 1.342 5 I HN 0.459 nan 8.210 nan 0.000 0.457 6 V N 7.748 127.782 119.914 0.199 0.000 2.459 6 V HA 0.443 4.562 4.120 -0.000 0.000 0.295 6 V C -0.056 176.140 176.094 0.169 0.000 1.029 6 V CA -0.479 61.950 62.300 0.215 0.000 0.874 6 V CB 2.008 33.937 31.823 0.176 0.000 0.985 6 V HN 0.468 nan 8.190 nan 0.000 0.438 7 I N 6.533 127.215 120.570 0.186 0.000 2.428 7 I HA 0.336 4.506 4.170 -0.000 0.000 0.279 7 I C -2.554 173.652 176.117 0.147 0.000 1.040 7 I CA -1.871 59.525 61.300 0.160 0.000 1.171 7 I CB 1.817 39.929 38.000 0.186 0.000 1.312 7 I HN 0.404 nan 8.210 nan 0.000 0.470 8 P HA 0.131 nan 4.420 nan 0.000 0.266 8 P C -0.592 176.767 177.300 0.098 0.000 1.215 8 P CA -0.023 63.129 63.100 0.085 0.000 0.763 8 P CB 0.825 32.555 31.700 0.050 0.000 0.806 9 A N 4.002 126.887 122.820 0.109 0.000 2.984 9 A HA 0.367 4.687 4.320 -0.000 0.000 0.320 9 A C 0.189 177.843 177.584 0.116 0.000 1.142 9 A CA -0.735 51.368 52.037 0.111 0.000 0.772 9 A CB 0.380 19.458 19.000 0.131 0.000 1.195 9 A HN 0.573 nan 8.150 nan 0.000 0.459 10 R N 0.251 120.814 120.500 0.105 0.000 2.531 10 R HA 0.389 4.729 4.340 -0.000 0.000 0.273 10 R C 0.448 176.834 176.300 0.143 0.000 1.070 10 R CA -0.398 55.778 56.100 0.126 0.000 1.112 10 R CB 0.477 30.842 30.300 0.109 0.000 1.049 10 R HN 0.491 nan 8.270 nan 0.000 0.508 11 Y N 2.119 122.445 120.300 0.044 0.000 2.200 11 Y HA 0.069 4.619 4.550 -0.000 0.000 0.290 11 Y C 1.166 177.087 175.900 0.035 0.000 1.137 11 Y CA 1.771 59.894 58.100 0.039 0.000 1.163 11 Y CB -0.333 38.146 38.460 0.032 0.000 0.988 11 Y HN 0.871 nan 8.280 nan 0.000 0.518 12 G N 0.248 109.143 108.800 0.159 0.000 2.491 12 G HA2 0.344 4.304 3.960 -0.000 0.000 0.242 12 G HA3 0.344 4.304 3.960 -0.000 0.000 0.242 12 G C -1.072 173.831 174.900 0.005 0.000 1.266 12 G CA 0.326 45.470 45.100 0.074 0.000 0.844 12 G HN 0.274 nan 8.290 nan 0.000 0.571 13 S N -0.611 115.081 115.700 -0.013 0.000 2.570 13 S HA 0.339 4.809 4.470 -0.000 0.000 0.286 13 S C 1.069 175.664 174.600 -0.008 0.000 1.143 13 S CA 0.229 58.420 58.200 -0.015 0.000 0.921 13 S CB 0.987 64.163 63.200 -0.040 0.000 1.108 13 S HN 1.313 nan 8.310 nan 0.000 0.456 14 S N 4.117 119.819 115.700 0.003 0.000 2.419 14 S HA -0.004 4.466 4.470 -0.000 0.000 0.233 14 S C 1.503 176.104 174.600 0.001 0.000 1.016 14 S CA 0.495 58.699 58.200 0.007 0.000 0.974 14 S CB -0.176 63.030 63.200 0.011 0.000 0.786 14 S HN 0.642 nan 8.310 nan 0.000 0.492 15 R N 0.047 120.544 120.500 -0.005 0.000 2.287 15 R HA 0.456 4.796 4.340 -0.000 0.000 0.197 15 R C 0.046 176.336 176.300 -0.017 0.000 0.900 15 R CA 0.302 56.398 56.100 -0.007 0.000 1.052 15 R CB 0.054 30.351 30.300 -0.005 0.000 1.117 15 R HN 0.396 nan 8.270 nan 0.000 0.568 16 L N 2.547 123.752 121.223 -0.029 0.000 2.529 16 L HA 0.375 4.714 4.340 -0.000 0.000 0.246 16 L C -2.487 174.330 176.870 -0.090 0.000 1.394 16 L CA -1.788 53.023 54.840 -0.048 0.000 0.906 16 L CB 1.843 43.876 42.059 -0.043 0.000 1.170 16 L HN -0.296 nan 8.230 nan 0.000 0.501 17 P HA 0.070 nan 4.420 nan 0.000 0.264 17 P C 0.915 178.016 177.300 -0.333 0.000 1.193 17 P CA 0.703 63.709 63.100 -0.157 0.000 0.763 17 P CB 0.804 32.470 31.700 -0.056 0.000 0.810 18 G N 2.618 110.966 108.800 -0.754 0.000 2.176 18 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 18 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 18 G C 1.118 175.761 174.900 -0.429 0.000 1.024 18 G CA 0.461 44.908 45.100 -1.089 0.000 0.755 18 G HN 0.582 nan 8.290 nan 0.000 0.507 19 K N 0.689 120.920 120.400 -0.280 0.000 2.052 19 K HA -0.150 4.170 4.320 -0.000 0.000 0.215 19 K C 0.448 177.014 176.600 -0.057 0.000 1.053 19 K CA 2.084 58.298 56.287 -0.121 0.000 0.934 19 K CB -0.355 32.099 32.500 -0.077 0.000 0.717 19 K HN 0.461 nan 8.250 nan 0.000 0.450 20 P HA -0.155 nan 4.420 nan 0.000 0.222 20 P C 0.885 178.219 177.300 0.056 0.000 1.147 20 P CA 1.288 64.412 63.100 0.040 0.000 0.790 20 P CB 0.007 31.754 31.700 0.079 0.000 0.780 21 L N -1.355 119.885 121.223 0.029 0.000 2.592 21 L HA 0.135 4.475 4.340 -0.000 0.000 0.227 21 L C 1.223 178.113 176.870 0.034 0.000 1.127 21 L CA -0.296 54.577 54.840 0.056 0.000 0.884 21 L CB -0.355 41.757 42.059 0.088 0.000 1.065 21 L HN -0.104 nan 8.230 nan 0.000 0.457 22 L N 1.152 122.383 121.223 0.012 0.000 2.455 22 L HA -0.010 4.330 4.340 -0.000 0.000 0.272 22 L C 0.658 177.549 176.870 0.036 0.000 1.174 22 L CA 0.167 55.016 54.840 0.013 0.000 0.869 22 L CB 0.225 42.283 42.059 -0.001 0.000 1.130 22 L HN 0.132 nan 8.230 nan 0.000 0.474 23 D N 5.137 125.557 120.400 0.033 0.000 2.390 23 D HA 0.233 4.873 4.640 -0.000 0.000 0.249 23 D C -0.646 175.688 176.300 0.056 0.000 1.144 23 D CA 0.039 54.065 54.000 0.043 0.000 0.880 23 D CB 0.833 41.650 40.800 0.030 0.000 1.182 23 D HN 0.311 nan 8.370 nan 0.000 0.451 24 I N 3.996 124.628 120.570 0.103 0.000 2.497 24 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 24 I C 0.590 176.815 176.117 0.180 0.000 1.060 24 I CA -0.990 60.375 61.300 0.108 0.000 1.071 24 I CB 2.077 40.122 38.000 0.074 0.000 1.216 24 I HN 0.384 nan 8.210 nan 0.000 0.442 25 V N 2.892 122.857 119.914 0.085 0.000 4.614 25 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 25 V C 0.887 177.026 176.094 0.076 0.000 0.564 25 V CA 1.164 63.509 62.300 0.075 0.000 0.790 25 V CB -2.477 29.384 31.823 0.063 0.000 0.747 25 V HN 1.568 nan 8.190 nan 0.000 1.119 26 G N -1.396 107.436 108.800 0.052 0.000 2.176 26 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 26 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 26 G C -0.034 174.849 174.900 -0.028 0.000 0.986 26 G CA 0.337 45.444 45.100 0.013 0.000 0.643 26 G HN 1.084 nan 8.290 nan 0.000 0.522 27 K N 0.848 121.226 120.400 -0.037 0.000 2.469 27 K HA 0.526 4.846 4.320 -0.000 0.000 0.254 27 K C -2.802 173.749 176.600 -0.082 0.000 0.939 27 K CA -2.137 54.051 56.287 -0.166 0.000 0.812 27 K CB 3.260 35.461 32.500 -0.499 0.000 1.301 27 K HN -0.030 nan 8.250 nan 0.000 0.433 28 P HA -0.030 nan 4.420 nan 0.000 0.271 28 P C 0.418 177.744 177.300 0.043 0.000 1.216 28 P CA -0.007 63.102 63.100 0.016 0.000 0.776 28 P CB 0.767 32.496 31.700 0.049 0.000 0.881 29 M N 3.115 122.780 119.600 0.109 0.000 2.108 29 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 29 M C 1.685 178.067 176.300 0.136 0.000 1.071 29 M CA 2.061 57.453 55.300 0.154 0.000 1.093 29 M CB -0.546 32.109 32.600 0.092 0.000 1.345 29 M HN 0.241 nan 8.290 nan 0.000 0.403 30 I N 0.410 121.050 120.570 0.117 0.000 2.361 30 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 30 I C 2.325 178.528 176.117 0.145 0.000 1.133 30 I CA 1.707 63.103 61.300 0.160 0.000 1.413 30 I CB -0.470 37.648 38.000 0.197 0.000 1.073 30 I HN 0.511 nan 8.210 nan 0.000 0.424 31 Q N -0.792 118.977 119.800 -0.051 0.000 2.123 31 Q HA -0.229 4.111 4.340 -0.000 0.000 0.199 31 Q C 2.184 178.023 176.000 -0.269 0.000 0.966 31 Q CA 1.288 56.815 55.803 -0.459 0.000 0.845 31 Q CB -0.159 28.060 28.738 -0.864 0.000 0.907 31 Q HN 0.582 nan 8.270 nan 0.000 0.439 32 H N -0.648 118.365 119.070 -0.096 0.000 2.353 32 H HA -0.109 4.447 4.556 -0.000 0.000 0.300 32 H C 2.197 177.521 175.328 -0.006 0.000 1.090 32 H CA 1.732 57.747 56.048 -0.054 0.000 1.327 32 H CB -0.004 29.736 29.762 -0.037 0.000 1.383 32 H HN 0.167 nan 8.280 nan 0.000 0.508 33 V N 0.464 120.476 119.914 0.163 0.000 2.358 33 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 33 V C 2.240 178.404 176.094 0.118 0.000 1.047 33 V CA 1.658 64.032 62.300 0.123 0.000 1.035 33 V CB -0.853 31.047 31.823 0.128 0.000 0.658 33 V HN 0.317 nan 8.190 nan 0.000 0.452 34 Y N 1.158 121.490 120.300 0.054 0.000 2.181 34 Y HA -0.214 4.335 4.550 -0.000 0.000 0.288 34 Y C 2.589 178.506 175.900 0.029 0.000 1.146 34 Y CA 2.044 60.192 58.100 0.080 0.000 1.164 34 Y CB -0.056 38.527 38.460 0.205 0.000 0.982 34 Y HN 0.335 nan 8.280 nan 0.000 0.515 35 E N -0.461 119.822 120.200 0.137 0.000 2.110 35 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 35 E C 2.236 178.837 176.600 0.001 0.000 0.988 35 E CA 1.101 57.534 56.400 0.055 0.000 0.804 35 E CB -0.097 29.594 29.700 -0.015 0.000 0.745 35 E HN 0.502 nan 8.360 nan 0.000 0.458 36 R N 0.374 120.877 120.500 0.004 0.000 2.090 36 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 36 R C 2.364 178.636 176.300 -0.046 0.000 1.110 36 R CA 0.912 57.006 56.100 -0.010 0.000 0.973 36 R CB -0.206 30.098 30.300 0.008 0.000 0.869 36 R HN 0.072 nan 8.270 nan 0.000 0.440 37 A N 1.344 124.114 122.820 -0.083 0.000 1.972 37 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 37 A C 2.089 179.584 177.584 -0.147 0.000 1.169 37 A CA 1.100 53.063 52.037 -0.123 0.000 0.635 37 A CB -0.487 18.400 19.000 -0.188 0.000 0.810 37 A HN 0.191 nan 8.150 nan 0.000 0.446 38 L N -0.969 120.151 121.223 -0.172 0.000 2.362 38 L HA -0.178 4.161 4.340 -0.000 0.000 0.219 38 L C 2.393 179.222 176.870 -0.068 0.000 1.134 38 L CA 0.965 55.728 54.840 -0.129 0.000 0.807 38 L CB -0.356 41.651 42.059 -0.086 0.000 0.927 38 L HN 0.524 nan 8.230 nan 0.000 0.447 39 Q N -0.825 118.943 119.800 -0.054 0.000 2.425 39 Q HA 0.055 4.395 4.340 -0.000 0.000 0.204 39 Q C 0.256 176.233 176.000 -0.038 0.000 0.933 39 Q CA -0.046 55.735 55.803 -0.037 0.000 0.939 39 Q CB 0.534 29.256 28.738 -0.027 0.000 1.044 39 Q HN 0.235 nan 8.270 nan 0.000 0.513 40 V N 2.060 121.946 119.914 -0.047 0.000 2.439 40 V HA 0.196 4.316 4.120 -0.000 0.000 0.271 40 V C 0.336 176.405 176.094 -0.042 0.000 1.040 40 V CA -0.501 61.773 62.300 -0.044 0.000 1.002 40 V CB 0.407 32.202 31.823 -0.047 0.000 1.000 40 V HN 0.195 nan 8.190 nan 0.000 0.477 41 A N 4.281 127.078 122.820 -0.037 0.000 2.407 41 A HA 0.578 4.898 4.320 -0.000 0.000 0.248 41 A C 1.466 179.029 177.584 -0.035 0.000 1.082 41 A CA 0.467 52.484 52.037 -0.034 0.000 0.785 41 A CB 0.036 19.018 19.000 -0.030 0.000 1.020 41 A HN 2.076 nan 8.150 nan 0.000 0.489 42 G N 0.058 108.840 108.800 -0.031 0.000 2.157 42 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.248 42 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.248 42 G C 0.063 174.944 174.900 -0.031 0.000 0.979 42 G CA 0.158 45.239 45.100 -0.031 0.000 0.650 42 G HN 1.419 nan 8.290 nan 0.000 0.529 43 V N 0.550 120.445 119.914 -0.032 0.000 2.435 43 V HA 0.710 4.830 4.120 -0.000 0.000 0.290 43 V C 1.287 177.368 176.094 -0.023 0.000 1.030 43 V CA 0.292 62.574 62.300 -0.029 0.000 0.881 43 V CB 1.380 33.182 31.823 -0.035 0.000 0.983 43 V HN 0.687 nan 8.190 nan 0.000 0.445 44 A N 4.041 126.853 122.820 -0.012 0.000 1.935 44 A HA 0.228 4.548 4.320 -0.000 0.000 0.214 44 A C 0.693 178.286 177.584 0.015 0.000 1.178 44 A CA 0.704 52.742 52.037 0.002 0.000 0.640 44 A CB 0.110 19.115 19.000 0.009 0.000 0.825 44 A HN 0.820 nan 8.150 nan 0.000 0.447 45 E N -1.552 118.671 120.200 0.037 0.000 2.366 45 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 45 E C -1.930 174.689 176.600 0.031 0.000 0.923 45 E CA -0.712 55.711 56.400 0.038 0.000 0.761 45 E CB 2.585 32.416 29.700 0.218 0.000 1.231 45 E HN -0.044 nan 8.360 nan 0.000 0.443 46 V N 1.851 121.691 119.914 -0.124 0.000 2.444 46 V HA 0.462 4.582 4.120 -0.000 0.000 0.294 46 V C -1.308 174.722 176.094 -0.107 0.000 1.022 46 V CA -0.708 61.513 62.300 -0.132 0.000 0.850 46 V CB 0.764 32.313 31.823 -0.456 0.000 0.992 46 V HN 0.595 nan 8.190 nan 0.000 0.426 47 W N 2.764 124.132 121.300 0.114 0.000 2.819 47 W HA 0.726 5.386 4.660 -0.000 0.000 0.337 47 W C -0.700 175.938 176.519 0.200 0.000 1.077 47 W CA -0.776 56.679 57.345 0.183 0.000 1.226 47 W CB 2.097 31.629 29.460 0.120 0.000 1.419 47 W HN 0.279 nan 8.180 nan 0.000 0.502 48 V N 3.379 123.573 119.914 0.467 0.000 2.347 48 V HA 0.668 4.787 4.120 -0.000 0.000 0.280 48 V C 0.043 176.303 176.094 0.276 0.000 1.021 48 V CA -0.964 61.532 62.300 0.328 0.000 0.847 48 V CB 0.778 32.752 31.823 0.251 0.000 0.990 48 V HN 0.613 nan 8.190 nan 0.000 0.444 49 A N 3.854 126.799 122.820 0.208 0.000 2.253 49 A HA 0.753 5.073 4.320 -0.000 0.000 0.316 49 A C 0.020 177.678 177.584 0.124 0.000 1.327 49 A CA -0.267 51.857 52.037 0.146 0.000 0.917 49 A CB 1.099 20.153 19.000 0.089 0.000 1.162 49 A HN 0.735 nan 8.150 nan 0.000 0.535 50 T N 0.022 114.646 114.554 0.117 0.000 2.864 50 T HA 0.515 4.865 4.350 -0.000 0.000 0.289 50 T C -0.085 174.672 174.700 0.095 0.000 1.082 50 T CA 0.096 62.262 62.100 0.110 0.000 1.009 50 T CB 1.400 70.336 68.868 0.112 0.000 1.234 50 T HN 0.654 nan 8.240 nan 0.000 0.526 51 D N -0.096 120.360 120.400 0.093 0.000 2.474 51 D HA 0.180 4.820 4.640 -0.000 0.000 0.213 51 D C -0.043 176.279 176.300 0.037 0.000 1.120 51 D CA -0.084 53.956 54.000 0.067 0.000 0.836 51 D CB 0.399 41.244 40.800 0.075 0.000 1.019 51 D HN 0.404 nan 8.370 nan 0.000 0.507 52 D N 0.428 120.854 120.400 0.042 0.000 2.375 52 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 52 D C -1.936 174.347 176.300 -0.029 0.000 1.061 52 D CA -1.982 52.003 54.000 -0.026 0.000 0.834 52 D CB 3.230 43.995 40.800 -0.058 0.000 1.247 52 D HN -0.287 nan 8.370 nan 0.000 0.489 53 P HA -0.034 nan 4.420 nan 0.000 0.218 53 P C 1.140 178.413 177.300 -0.045 0.000 1.149 53 P CA 0.969 64.041 63.100 -0.047 0.000 0.817 53 P CB 0.421 32.085 31.700 -0.059 0.000 0.785 54 R N -0.791 119.662 120.500 -0.078 0.000 2.092 54 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 54 R C 2.015 178.339 176.300 0.039 0.000 1.119 54 R CA 1.151 57.229 56.100 -0.036 0.000 0.970 54 R CB -1.043 29.204 30.300 -0.089 0.000 0.864 54 R HN 0.116 nan 8.270 nan 0.000 0.440 55 V N 0.902 120.861 119.914 0.075 0.000 2.379 55 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 55 V C 2.287 178.404 176.094 0.038 0.000 1.044 55 V CA 1.690 64.055 62.300 0.108 0.000 1.036 55 V CB -0.443 31.477 31.823 0.161 0.000 0.664 55 V HN 0.373 nan 8.190 nan 0.000 0.453 56 E N -0.165 120.044 120.200 0.016 0.000 2.085 56 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 56 E C 2.315 178.877 176.600 -0.063 0.000 0.994 56 E CA 1.330 57.720 56.400 -0.016 0.000 0.801 56 E CB -0.033 29.666 29.700 -0.002 0.000 0.743 56 E HN 0.529 nan 8.360 nan 0.000 0.453 57 Q N -0.143 119.630 119.800 -0.046 0.000 2.084 57 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 57 Q C 2.128 178.078 176.000 -0.083 0.000 0.978 57 Q CA 1.316 57.082 55.803 -0.061 0.000 0.844 57 Q CB -0.287 28.430 28.738 -0.035 0.000 0.898 57 Q HN 0.364 nan 8.270 nan 0.000 0.426 58 A N 0.262 123.055 122.820 -0.045 0.000 1.933 58 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 58 A C 2.426 179.909 177.584 -0.168 0.000 1.175 58 A CA 1.490 53.516 52.037 -0.017 0.000 0.628 58 A CB -0.633 18.412 19.000 0.074 0.000 0.814 58 A HN 0.208 nan 8.150 nan 0.000 0.444 59 V N -0.057 119.666 119.914 -0.319 0.000 2.295 59 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 59 V C 2.617 178.092 176.094 -1.031 0.000 1.049 59 V CA 2.274 64.047 62.300 -0.878 0.000 1.024 59 V CB -0.938 30.576 31.823 -0.514 0.000 0.648 59 V HN 0.652 nan 8.190 nan 0.000 0.447 60 Q N -0.252 119.241 119.800 -0.511 0.000 2.226 60 Q HA -0.148 4.191 4.340 -0.000 0.000 0.204 60 Q C 2.344 178.156 176.000 -0.313 0.000 0.975 60 Q CA 1.518 57.096 55.803 -0.376 0.000 0.866 60 Q CB -0.396 28.219 28.738 -0.205 0.000 0.915 60 Q HN 0.686 nan 8.270 nan 0.000 0.440 61 A N 0.987 123.654 122.820 -0.256 0.000 2.019 61 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 61 A C 1.597 179.155 177.584 -0.043 0.000 1.164 61 A CA 1.167 53.138 52.037 -0.110 0.000 0.644 61 A CB -0.566 18.413 19.000 -0.034 0.000 0.805 61 A HN 0.567 nan 8.150 nan 0.000 0.449 62 F N -2.794 117.089 119.950 -0.112 0.000 2.695 62 F HA 0.515 5.042 4.527 -0.000 0.000 0.303 62 F C 1.081 176.804 175.800 -0.129 0.000 1.091 62 F CA -0.114 57.816 58.000 -0.116 0.000 1.300 62 F CB -0.373 38.553 39.000 -0.125 0.000 1.071 62 F HN 0.298 nan 8.300 nan 0.000 0.578 63 G N 0.099 108.789 108.800 -0.184 0.000 2.138 63 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.193 63 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.193 63 G C 0.479 175.223 174.900 -0.259 0.000 0.998 63 G CA -0.335 44.686 45.100 -0.133 0.000 0.668 63 G HN 0.906 nan 8.290 nan 0.000 0.516 64 G N -0.497 107.886 108.800 -0.695 0.000 2.502 64 G HA2 0.606 4.566 3.960 -0.000 0.000 0.305 64 G HA3 0.606 4.566 3.960 -0.000 0.000 0.305 64 G C -0.206 174.360 174.900 -0.556 0.000 1.190 64 G CA -0.689 43.886 45.100 -0.875 0.000 0.933 64 G HN 0.322 nan 8.290 nan 0.000 0.503 65 K N -0.092 120.061 120.400 -0.413 0.000 2.185 65 K HA 0.620 4.940 4.320 -0.000 0.000 0.269 65 K C -0.381 176.118 176.600 -0.169 0.000 0.987 65 K CA -0.300 55.736 56.287 -0.418 0.000 0.865 65 K CB 1.978 33.921 32.500 -0.928 0.000 1.090 65 K HN 0.558 nan 8.250 nan 0.000 0.450 66 A N 3.393 126.223 122.820 0.017 0.000 2.435 66 A HA 0.712 5.032 4.320 -0.000 0.000 0.304 66 A C -1.407 176.390 177.584 0.356 0.000 1.064 66 A CA -0.785 51.366 52.037 0.190 0.000 0.727 66 A CB 1.086 20.102 19.000 0.026 0.000 1.284 66 A HN 0.809 nan 8.150 nan 0.000 0.415 67 I N 2.068 122.828 120.570 0.316 0.000 2.533 67 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 67 I C -0.908 175.275 176.117 0.109 0.000 1.056 67 I CA -0.970 60.446 61.300 0.194 0.000 1.057 67 I CB 1.482 39.526 38.000 0.073 0.000 1.240 67 I HN 0.607 nan 8.210 nan 0.000 0.423 68 M N 6.487 126.131 119.600 0.073 0.000 2.162 68 M HA 0.272 4.751 4.480 -0.000 0.000 0.356 68 M C 0.097 176.426 176.300 0.048 0.000 1.303 68 M CA 0.100 55.433 55.300 0.054 0.000 1.116 68 M CB 0.648 33.269 32.600 0.035 0.000 1.632 68 M HN 0.680 nan 8.290 nan 0.000 0.469 69 T N 1.836 116.429 114.554 0.066 0.000 2.910 69 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 69 T C 0.191 174.937 174.700 0.077 0.000 1.050 69 T CA -1.157 60.999 62.100 0.094 0.000 1.011 69 T CB 1.601 70.549 68.868 0.134 0.000 1.195 69 T HN 0.613 nan 8.240 nan 0.000 0.540 70 R N 1.461 121.997 120.500 0.061 0.000 2.694 70 R HA 0.203 4.543 4.340 -0.000 0.000 0.268 70 R C 1.450 177.678 176.300 -0.119 0.000 1.061 70 R CA -0.100 55.928 56.100 -0.119 0.000 1.133 70 R CB 0.252 30.337 30.300 -0.357 0.000 1.020 70 R HN 0.846 nan 8.270 nan 0.000 0.475 71 N N 1.010 119.645 118.700 -0.109 0.000 2.336 71 N HA -0.087 4.653 4.740 -0.000 0.000 0.189 71 N C -0.320 175.141 175.510 -0.081 0.000 1.113 71 N CA 0.346 53.365 53.050 -0.052 0.000 0.858 71 N CB 0.231 38.706 38.487 -0.020 0.000 0.970 71 N HN 0.577 nan 8.380 nan 0.000 0.471 72 D N -0.704 119.580 120.400 -0.193 0.000 2.325 72 D HA -0.001 4.639 4.640 -0.000 0.000 0.225 72 D C -0.036 176.186 176.300 -0.130 0.000 1.096 72 D CA -0.176 53.733 54.000 -0.152 0.000 0.844 72 D CB -0.387 40.326 40.800 -0.145 0.000 0.925 72 D HN 0.147 nan 8.370 nan 0.000 0.513 73 H N 1.045 120.121 119.070 0.009 0.000 2.610 73 H HA 0.191 4.747 4.556 -0.000 0.000 0.336 73 H C 0.578 175.913 175.328 0.012 0.000 1.087 73 H CA 0.102 56.154 56.048 0.007 0.000 1.405 73 H CB 1.440 31.202 29.762 -0.001 0.000 1.460 73 H HN 0.221 nan 8.280 nan 0.000 0.538 74 E N 0.873 121.157 120.200 0.141 0.000 2.447 74 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 74 E C 0.229 176.869 176.600 0.067 0.000 1.028 74 E CA -0.110 56.340 56.400 0.083 0.000 0.876 74 E CB 0.514 30.250 29.700 0.061 0.000 0.885 74 E HN 0.433 nan 8.360 nan 0.000 0.500 75 S N -1.175 114.561 115.700 0.060 0.000 2.569 75 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 75 S C 1.011 175.589 174.600 -0.037 0.000 1.111 75 S CA -0.571 57.636 58.200 0.012 0.000 0.887 75 S CB 1.582 64.781 63.200 -0.002 0.000 1.095 75 S HN 0.048 nan 8.310 nan 0.000 0.476 76 G N 0.659 109.435 108.800 -0.039 0.000 2.559 76 G HA2 0.029 3.989 3.960 -0.000 0.000 0.216 76 G HA3 0.029 3.989 3.960 -0.000 0.000 0.216 76 G C 0.828 175.635 174.900 -0.156 0.000 1.126 76 G CA 1.021 46.084 45.100 -0.061 0.000 0.778 76 G HN 0.735 nan 8.290 nan 0.000 0.543 77 T N 0.502 114.926 114.554 -0.216 0.000 2.937 77 T HA -0.021 4.329 4.350 -0.000 0.000 0.260 77 T C 1.869 176.281 174.700 -0.481 0.000 1.051 77 T CA 0.932 62.787 62.100 -0.409 0.000 1.141 77 T CB -0.089 68.475 68.868 -0.507 0.000 0.879 77 T HN 0.162 nan 8.240 nan 0.000 0.459 78 D N 0.953 121.148 120.400 -0.342 0.000 2.219 78 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 78 D C 2.220 178.112 176.300 -0.681 0.000 0.970 78 D CA 0.654 54.432 54.000 -0.370 0.000 0.851 78 D CB -0.095 40.610 40.800 -0.159 0.000 0.943 78 D HN 0.270 nan 8.370 nan 0.000 0.488 79 R N 0.289 120.413 120.500 -0.628 0.000 2.115 79 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 79 R C 2.229 178.313 176.300 -0.359 0.000 1.111 79 R CA 0.497 56.260 56.100 -0.562 0.000 0.976 79 R CB -0.154 30.011 30.300 -0.225 0.000 0.870 79 R HN 0.074 nan 8.270 nan 0.000 0.445 80 L N 0.322 121.334 121.223 -0.351 0.000 2.109 80 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 80 L C 1.888 178.487 176.870 -0.451 0.000 1.086 80 L CA 1.358 55.989 54.840 -0.349 0.000 0.760 80 L CB -0.193 41.644 42.059 -0.370 0.000 0.910 80 L HN -0.057 nan 8.230 nan 0.000 0.437 81 V N -0.033 119.595 119.914 -0.476 0.000 2.343 81 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 81 V C 2.589 178.490 176.094 -0.322 0.000 1.051 81 V CA 2.026 64.063 62.300 -0.438 0.000 1.036 81 V CB -0.626 31.011 31.823 -0.311 0.000 0.654 81 V HN 0.626 nan 8.190 nan 0.000 0.451 82 E N -0.052 120.020 120.200 -0.213 0.000 2.106 82 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 82 E C 2.139 178.689 176.600 -0.083 0.000 0.984 82 E CA 1.468 57.843 56.400 -0.043 0.000 0.806 82 E CB 0.044 29.761 29.700 0.028 0.000 0.750 82 E HN 0.446 nan 8.360 nan 0.000 0.458 83 V N 1.729 121.534 119.914 -0.181 0.000 2.453 83 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 83 V C 2.478 178.436 176.094 -0.227 0.000 1.048 83 V CA 1.634 63.817 62.300 -0.195 0.000 1.049 83 V CB -0.439 31.273 31.823 -0.184 0.000 0.672 83 V HN 0.492 nan 8.190 nan 0.000 0.457 84 M N -0.182 119.186 119.600 -0.387 0.000 2.195 84 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 84 M C 2.140 178.282 176.300 -0.263 0.000 1.066 84 M CA 1.973 56.974 55.300 -0.498 0.000 1.089 84 M CB -0.940 31.140 32.600 -0.866 0.000 1.377 84 M HN 0.444 nan 8.290 nan 0.000 0.411 85 H N 0.081 119.071 119.070 -0.133 0.000 2.462 85 H HA -0.007 4.549 4.556 -0.000 0.000 0.292 85 H C 1.715 177.002 175.328 -0.069 0.000 1.049 85 H CA 1.294 57.295 56.048 -0.079 0.000 1.334 85 H CB 0.021 29.740 29.762 -0.073 0.000 1.404 85 H HN 0.501 nan 8.280 nan 0.000 0.544 86 K N 0.127 120.526 120.400 -0.001 0.000 2.276 86 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 86 K C 0.289 176.818 176.600 -0.118 0.000 1.052 86 K CA 0.230 56.476 56.287 -0.069 0.000 0.984 86 K CB 1.151 33.571 32.500 -0.133 0.000 0.836 86 K HN -0.137 nan 8.250 nan 0.000 0.490 87 V N 3.335 123.168 119.914 -0.136 0.000 2.313 87 V HA 0.144 4.264 4.120 -0.000 0.000 0.278 87 V C -0.610 175.520 176.094 0.060 0.000 1.017 87 V CA -0.771 61.456 62.300 -0.121 0.000 0.823 87 V CB 1.075 32.702 31.823 -0.327 0.000 1.010 87 V HN 0.148 nan 8.190 nan 0.000 0.443 88 E N 3.663 123.889 120.200 0.044 0.000 2.316 88 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 88 E C 0.034 176.615 176.600 -0.032 0.000 1.029 88 E CA -0.031 56.404 56.400 0.058 0.000 0.871 88 E CB 1.514 31.239 29.700 0.040 0.000 1.022 88 E HN 0.833 nan 8.360 nan 0.000 0.418 89 A N 2.906 125.654 122.820 -0.120 0.000 2.601 89 A HA 0.245 4.565 4.320 -0.000 0.000 0.291 89 A C -0.465 176.964 177.584 -0.260 0.000 1.075 89 A CA -0.752 51.095 52.037 -0.317 0.000 0.671 89 A CB 1.256 19.852 19.000 -0.674 0.000 1.277 89 A HN 0.580 nan 8.150 nan 0.000 0.417 90 D N -0.184 120.102 120.400 -0.189 0.000 2.216 90 D HA 0.163 4.803 4.640 -0.000 0.000 0.208 90 D C 0.184 176.448 176.300 -0.060 0.000 0.960 90 D CA 1.439 55.397 54.000 -0.070 0.000 0.861 90 D CB 0.399 41.178 40.800 -0.035 0.000 0.985 90 D HN 0.480 nan 8.370 nan 0.000 0.493 91 I N 0.536 121.006 120.570 -0.167 0.000 2.466 91 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 91 I C -1.283 174.724 176.117 -0.184 0.000 1.026 91 I CA -0.846 60.416 61.300 -0.064 0.000 1.078 91 I CB 1.869 39.859 38.000 -0.016 0.000 1.249 91 I HN -0.247 nan 8.210 nan 0.000 0.429 92 Y N 6.127 126.485 120.300 0.097 0.000 2.335 92 Y HA 0.567 5.117 4.550 -0.000 0.000 0.338 92 Y C 0.001 175.994 175.900 0.154 0.000 0.977 92 Y CA -0.613 57.551 58.100 0.107 0.000 1.114 92 Y CB 1.574 40.084 38.460 0.083 0.000 1.182 92 Y HN 0.317 nan 8.280 nan 0.000 0.463 93 I N 3.081 123.795 120.570 0.241 0.000 2.377 93 I HA 0.243 4.413 4.170 -0.000 0.000 0.293 93 I C -0.554 175.689 176.117 0.209 0.000 0.987 93 I CA -0.691 60.721 61.300 0.186 0.000 1.185 93 I CB 1.443 39.499 38.000 0.094 0.000 1.341 93 I HN 0.573 nan 8.210 nan 0.000 0.455 94 N N 6.953 125.793 118.700 0.234 0.000 2.501 94 N HA 0.451 5.190 4.740 -0.000 0.000 0.245 94 N C -1.263 174.350 175.510 0.171 0.000 0.974 94 N CA -0.279 52.904 53.050 0.221 0.000 0.941 94 N CB 0.746 39.416 38.487 0.305 0.000 1.122 94 N HN 0.462 nan 8.380 nan 0.000 0.507 95 L N 2.196 123.494 121.223 0.126 0.000 2.309 95 L HA 0.422 4.762 4.340 -0.000 0.000 0.282 95 L C 0.052 176.977 176.870 0.093 0.000 1.036 95 L CA -1.085 53.810 54.840 0.092 0.000 0.806 95 L CB 1.480 43.580 42.059 0.069 0.000 1.220 95 L HN 0.329 nan 8.230 nan 0.000 0.429 96 Q N 1.754 121.599 119.800 0.075 0.000 2.296 96 Q HA 0.107 4.447 4.340 -0.000 0.000 0.262 96 Q C 1.047 177.089 176.000 0.071 0.000 0.981 96 Q CA 0.093 55.938 55.803 0.070 0.000 0.905 96 Q CB 1.278 30.046 28.738 0.050 0.000 1.186 96 Q HN 0.846 nan 8.270 nan 0.000 0.399 97 G N 2.550 111.399 108.800 0.080 0.000 2.498 97 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 97 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 97 G C 0.377 175.321 174.900 0.073 0.000 1.119 97 G CA 0.634 45.789 45.100 0.091 0.000 0.766 97 G HN 0.634 nan 8.290 nan 0.000 0.552 98 D N -0.352 120.080 120.400 0.052 0.000 2.463 98 D HA 0.087 4.727 4.640 -0.000 0.000 0.224 98 D C 0.253 176.567 176.300 0.024 0.000 1.174 98 D CA -0.242 53.779 54.000 0.036 0.000 0.829 98 D CB 0.017 40.832 40.800 0.025 0.000 0.993 98 D HN 0.278 nan 8.370 nan 0.000 0.497 99 E N 1.529 121.746 120.200 0.028 0.000 3.037 99 E HA 0.145 4.495 4.350 -0.000 0.000 0.220 99 E C -1.906 174.701 176.600 0.012 0.000 1.142 99 E CA -1.569 54.838 56.400 0.011 0.000 0.888 99 E CB 1.717 31.422 29.700 0.008 0.000 1.329 99 E HN 0.069 nan 8.360 nan 0.000 0.409 100 P HA -0.089 nan 4.420 nan 0.000 0.237 100 P C 0.778 178.051 177.300 -0.045 0.000 1.178 100 P CA 0.766 63.862 63.100 -0.007 0.000 0.766 100 P CB 0.211 31.883 31.700 -0.048 0.000 0.876 101 M N -0.723 118.849 119.600 -0.048 0.000 2.493 101 M HA 0.144 4.623 4.480 -0.000 0.000 0.244 101 M C 0.654 176.933 176.300 -0.034 0.000 1.182 101 M CA -0.793 54.475 55.300 -0.053 0.000 0.981 101 M CB -0.163 32.401 32.600 -0.060 0.000 1.551 101 M HN -0.134 nan 8.290 nan 0.000 0.476 102 I N 1.995 122.554 120.570 -0.019 0.000 2.710 102 I HA -0.034 4.136 4.170 -0.000 0.000 0.286 102 I C 0.299 176.405 176.117 -0.018 0.000 1.181 102 I CA 0.461 61.752 61.300 -0.015 0.000 1.430 102 I CB 0.370 38.367 38.000 -0.004 0.000 1.367 102 I HN 0.216 nan 8.210 nan 0.000 0.577 103 R N 8.227 128.714 120.500 -0.022 0.000 2.221 103 R HA 0.272 4.612 4.340 -0.000 0.000 0.327 103 R C -1.765 174.521 176.300 -0.024 0.000 1.033 103 R CA -1.351 54.735 56.100 -0.024 0.000 0.887 103 R CB 0.510 30.794 30.300 -0.027 0.000 1.057 103 R HN 0.487 nan 8.270 nan 0.000 0.455 104 P HA -0.186 nan 4.420 nan 0.000 0.217 104 P C 0.876 178.156 177.300 -0.033 0.000 1.148 104 P CA 1.064 64.147 63.100 -0.028 0.000 0.828 104 P CB 0.297 31.980 31.700 -0.027 0.000 0.783 105 R N -0.467 120.015 120.500 -0.031 0.000 2.115 105 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 105 R C 1.518 177.794 176.300 -0.041 0.000 1.111 105 R CA 1.185 57.264 56.100 -0.035 0.000 0.976 105 R CB -1.406 28.877 30.300 -0.029 0.000 0.870 105 R HN 0.281 nan 8.270 nan 0.000 0.445 106 D N 0.027 120.407 120.400 -0.033 0.000 2.178 106 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 106 D C 1.884 178.156 176.300 -0.046 0.000 0.974 106 D CA 0.723 54.704 54.000 -0.031 0.000 0.841 106 D CB 0.059 40.849 40.800 -0.017 0.000 0.953 106 D HN -0.013 nan 8.370 nan 0.000 0.478 107 V N 0.816 120.703 119.914 -0.044 0.000 2.591 107 V HA -0.131 3.989 4.120 -0.000 0.000 0.249 107 V C 2.135 178.185 176.094 -0.073 0.000 1.053 107 V CA 1.217 63.488 62.300 -0.049 0.000 1.068 107 V CB -0.386 31.417 31.823 -0.034 0.000 0.689 107 V HN 0.159 nan 8.190 nan 0.000 0.462 108 E N 0.130 120.286 120.200 -0.073 0.000 2.150 108 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 108 E C 2.294 178.816 176.600 -0.130 0.000 0.985 108 E CA 1.611 57.960 56.400 -0.085 0.000 0.814 108 E CB -0.203 29.458 29.700 -0.065 0.000 0.752 108 E HN 0.545 nan 8.360 nan 0.000 0.466 109 T N 1.532 116.000 114.554 -0.143 0.000 2.746 109 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 109 T C 1.817 176.263 174.700 -0.424 0.000 1.039 109 T CA 0.778 62.745 62.100 -0.222 0.000 1.142 109 T CB -0.174 68.604 68.868 -0.151 0.000 0.866 109 T HN 0.040 nan 8.240 nan 0.000 0.444 110 L N 0.764 121.791 121.223 -0.326 0.000 2.027 110 L HA 0.105 4.445 4.340 -0.000 0.000 0.206 110 L C 2.187 178.881 176.870 -0.294 0.000 1.074 110 L CA 1.485 56.111 54.840 -0.357 0.000 0.745 110 L CB -0.606 41.376 42.059 -0.128 0.000 0.898 110 L HN 0.232 nan 8.230 nan 0.000 0.433 111 L N -1.077 120.037 121.223 -0.181 0.000 2.056 111 L HA -0.231 4.109 4.340 -0.000 0.000 0.207 111 L C 2.588 179.376 176.870 -0.136 0.000 1.078 111 L CA 1.374 56.143 54.840 -0.118 0.000 0.749 111 L CB -0.228 41.782 42.059 -0.081 0.000 0.901 111 L HN 0.424 nan 8.230 nan 0.000 0.433 112 Q N -0.017 119.675 119.800 -0.180 0.000 2.124 112 Q HA -0.142 4.197 4.340 -0.000 0.000 0.202 112 Q C 1.946 177.842 176.000 -0.174 0.000 0.977 112 Q CA 1.960 57.671 55.803 -0.154 0.000 0.850 112 Q CB -0.653 27.992 28.738 -0.155 0.000 0.901 112 Q HN 0.487 nan 8.270 nan 0.000 0.429 113 G N -0.040 108.542 108.800 -0.362 0.000 2.418 113 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 113 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 113 G C 1.294 176.198 174.900 0.007 0.000 1.158 113 G CA 1.086 46.010 45.100 -0.293 0.000 0.771 113 G HN 0.282 nan 8.290 nan 0.000 0.545 114 M N 0.236 119.819 119.600 -0.028 0.000 2.159 114 M HA 0.040 4.520 4.480 -0.000 0.000 0.263 114 M C 2.568 178.885 176.300 0.028 0.000 1.063 114 M CA 1.004 56.329 55.300 0.041 0.000 1.110 114 M CB -0.828 31.788 32.600 0.026 0.000 1.374 114 M HN 0.218 nan 8.290 nan 0.000 0.411 115 R N 0.019 120.516 120.500 -0.006 0.000 2.148 115 R HA -0.090 4.250 4.340 -0.000 0.000 0.223 115 R C 1.250 177.556 176.300 0.011 0.000 1.088 115 R CA 0.867 56.966 56.100 -0.002 0.000 0.985 115 R CB -0.155 30.134 30.300 -0.019 0.000 0.880 115 R HN 0.356 nan 8.270 nan 0.000 0.451 116 D N 0.243 120.653 120.400 0.016 0.000 2.347 116 D HA -0.054 4.585 4.640 -0.000 0.000 0.215 116 D C -0.252 176.078 176.300 0.049 0.000 0.976 116 D CA 1.019 55.037 54.000 0.031 0.000 0.884 116 D CB 0.126 40.948 40.800 0.037 0.000 0.915 116 D HN 0.037 nan 8.370 nan 0.000 0.526 117 D N -1.091 119.346 120.400 0.060 0.000 2.328 117 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 117 D C -2.160 174.176 176.300 0.059 0.000 1.324 117 D CA -1.821 52.217 54.000 0.064 0.000 0.966 117 D CB 1.674 42.526 40.800 0.086 0.000 1.324 117 D HN -0.238 nan 8.370 nan 0.000 0.549 118 P HA -0.024 nan 4.420 nan 0.000 0.221 118 P C 0.897 178.226 177.300 0.048 0.000 1.145 118 P CA 0.781 63.907 63.100 0.043 0.000 0.795 118 P CB 0.402 32.121 31.700 0.033 0.000 0.775 119 A N -1.242 121.607 122.820 0.049 0.000 2.169 119 A HA 0.044 4.363 4.320 -0.000 0.000 0.212 119 A C 0.927 178.546 177.584 0.060 0.000 1.153 119 A CA 0.018 52.084 52.037 0.049 0.000 0.756 119 A CB -0.936 18.088 19.000 0.041 0.000 0.813 119 A HN 0.153 nan 8.150 nan 0.000 0.471 120 L N 1.035 122.300 121.223 0.070 0.000 2.433 120 L HA 0.292 4.632 4.340 -0.000 0.000 0.275 120 L C -1.806 175.120 176.870 0.093 0.000 1.128 120 L CA -1.499 53.391 54.840 0.083 0.000 0.875 120 L CB 0.965 43.087 42.059 0.106 0.000 1.171 120 L HN -0.017 nan 8.230 nan 0.000 0.463 121 P HA 0.007 nan 4.420 nan 0.000 0.215 121 P C -0.686 176.693 177.300 0.132 0.000 1.157 121 P CA 0.622 63.791 63.100 0.116 0.000 0.856 121 P CB 0.328 32.096 31.700 0.114 0.000 0.786 122 V N -1.307 118.674 119.914 0.113 0.000 2.925 122 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 122 V C -0.602 175.546 176.094 0.089 0.000 1.104 122 V CA -1.026 61.318 62.300 0.073 0.000 0.954 122 V CB 1.877 33.746 31.823 0.078 0.000 1.022 122 V HN 0.054 nan 8.190 nan 0.000 0.427 123 A N 1.917 124.785 122.820 0.080 0.000 2.435 123 A HA 0.968 5.288 4.320 -0.000 0.000 0.304 123 A C -0.538 177.111 177.584 0.108 0.000 1.064 123 A CA -0.469 51.675 52.037 0.178 0.000 0.727 123 A CB 2.353 21.558 19.000 0.343 0.000 1.284 123 A HN 0.861 nan 8.150 nan 0.000 0.415 124 T N 0.320 114.954 114.554 0.135 0.000 2.754 124 T HA 0.697 5.047 4.350 -0.000 0.000 0.296 124 T C -1.328 173.456 174.700 0.140 0.000 1.205 124 T CA -0.401 61.711 62.100 0.020 0.000 1.009 124 T CB 0.790 69.590 68.868 -0.113 0.000 1.368 124 T HN 0.600 nan 8.240 nan 0.000 0.509 125 L N 1.166 122.440 121.223 0.085 0.000 2.303 125 L HA 0.907 5.247 4.340 -0.000 0.000 0.266 125 L C -0.336 176.618 176.870 0.140 0.000 1.011 125 L CA -0.970 53.944 54.840 0.122 0.000 0.818 125 L CB 2.011 44.108 42.059 0.063 0.000 1.326 125 L HN 1.012 nan 8.230 nan 0.000 0.435 126 C N -0.632 118.738 119.300 0.118 0.000 3.311 126 C HA 0.842 5.302 4.460 -0.000 0.000 0.325 126 C C -1.113 173.942 174.990 0.108 0.000 1.352 126 C CA -0.690 58.376 59.018 0.079 0.000 1.308 126 C CB 1.243 29.017 27.740 0.057 0.000 1.619 126 C HN 1.002 nan 8.230 nan 0.000 0.469 127 H N 0.392 119.489 119.070 0.044 0.000 3.012 127 H HA 0.820 5.376 4.556 -0.000 0.000 0.367 127 H C -0.442 174.909 175.328 0.038 0.000 1.211 127 H CA 0.119 56.187 56.048 0.033 0.000 1.139 127 H CB 0.981 30.756 29.762 0.021 0.000 1.838 127 H HN 1.386 nan 8.280 nan 0.000 0.550 128 A N 2.095 125.045 122.820 0.217 0.000 2.445 128 A HA 0.548 4.868 4.320 -0.000 0.000 0.242 128 A C 0.133 177.846 177.584 0.215 0.000 1.075 128 A CA 0.234 52.362 52.037 0.151 0.000 0.777 128 A CB -0.635 18.435 19.000 0.116 0.000 1.013 128 A HN 0.846 nan 8.150 nan 0.000 0.493 129 I N -0.992 119.654 120.570 0.128 0.000 2.994 129 I HA 0.652 4.822 4.170 -0.000 0.000 0.306 129 I C 0.150 176.330 176.117 0.105 0.000 1.195 129 I CA -0.775 60.593 61.300 0.114 0.000 1.001 129 I CB 2.020 40.047 38.000 0.044 0.000 1.244 129 I HN 0.631 nan 8.210 nan 0.000 0.437 130 S N 2.377 118.114 115.700 0.062 0.000 2.608 130 S HA 0.534 5.004 4.470 -0.000 0.000 0.261 130 S C 1.215 175.801 174.600 -0.022 0.000 1.314 130 S CA -0.029 58.200 58.200 0.048 0.000 0.992 130 S CB 1.467 64.679 63.200 0.020 0.000 0.935 130 S HN 1.044 nan 8.310 nan 0.000 0.564 131 A N 1.309 124.123 122.820 -0.011 0.000 1.933 131 A HA 0.180 4.500 4.320 -0.000 0.000 0.218 131 A C 2.378 179.816 177.584 -0.243 0.000 1.175 131 A CA 1.693 53.617 52.037 -0.188 0.000 0.628 131 A CB -1.675 17.328 19.000 0.004 0.000 0.814 131 A HN 1.307 nan 8.150 nan 0.000 0.444 132 A N 0.161 122.910 122.820 -0.119 0.000 1.858 132 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 132 A C 1.890 179.407 177.584 -0.110 0.000 1.190 132 A CA 1.641 53.619 52.037 -0.098 0.000 0.617 132 A CB -0.602 18.367 19.000 -0.051 0.000 0.827 132 A HN 0.625 nan 8.150 nan 0.000 0.443 133 E N -0.180 119.964 120.200 -0.094 0.000 2.204 133 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 133 E C 2.113 178.640 176.600 -0.122 0.000 0.990 133 E CA 0.766 57.120 56.400 -0.076 0.000 0.821 133 E CB -0.271 29.409 29.700 -0.032 0.000 0.750 133 E HN 0.625 nan 8.360 nan 0.000 0.477 134 A N 1.383 124.063 122.820 -0.233 0.000 2.015 134 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 134 A C 2.320 179.750 177.584 -0.257 0.000 1.163 134 A CA 1.211 53.048 52.037 -0.332 0.000 0.646 134 A CB -0.333 18.164 19.000 -0.838 0.000 0.806 134 A HN 0.268 nan 8.150 nan 0.000 0.448 135 A N -0.055 122.635 122.820 -0.218 0.000 2.168 135 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 135 A C 0.584 178.124 177.584 -0.074 0.000 1.152 135 A CA 0.276 52.231 52.037 -0.136 0.000 0.716 135 A CB -0.169 18.761 19.000 -0.116 0.000 0.794 135 A HN 0.459 nan 8.150 nan 0.000 0.465 136 E N 0.162 120.322 120.200 -0.067 0.000 2.257 136 E HA 0.160 4.510 4.350 -0.000 0.000 0.278 136 E C -2.062 174.527 176.600 -0.018 0.000 1.049 136 E CA -1.921 54.458 56.400 -0.034 0.000 0.876 136 E CB 0.421 30.103 29.700 -0.029 0.000 1.035 136 E HN 0.146 nan 8.360 nan 0.000 0.419 137 P HA -0.133 nan 4.420 nan 0.000 0.225 137 P C 1.322 178.632 177.300 0.016 0.000 1.148 137 P CA 1.069 64.176 63.100 0.012 0.000 0.779 137 P CB 0.287 31.997 31.700 0.016 0.000 0.780 138 S N -3.161 112.545 115.700 0.011 0.000 2.470 138 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 138 S C 1.041 175.651 174.600 0.017 0.000 1.006 138 S CA 0.520 58.729 58.200 0.015 0.000 0.934 138 S CB -1.139 62.067 63.200 0.010 0.000 0.778 138 S HN -0.016 nan 8.310 nan 0.000 0.517 139 T N 2.957 117.517 114.554 0.010 0.000 2.771 139 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 139 T C -0.509 174.208 174.700 0.029 0.000 0.954 139 T CA -0.408 61.698 62.100 0.010 0.000 1.045 139 T CB 1.411 70.273 68.868 -0.010 0.000 0.917 139 T HN 0.091 nan 8.240 nan 0.000 0.484 140 V N 5.301 125.251 119.914 0.060 0.000 2.432 140 V HA 0.320 4.440 4.120 -0.000 0.000 0.271 140 V C 0.277 176.442 176.094 0.117 0.000 1.046 140 V CA -0.595 61.771 62.300 0.110 0.000 0.945 140 V CB 0.909 32.849 31.823 0.194 0.000 0.992 140 V HN 0.664 nan 8.190 nan 0.000 0.471 141 K N 3.276 123.728 120.400 0.087 0.000 2.110 141 K HA 0.732 5.052 4.320 -0.000 0.000 0.263 141 K C -0.767 175.830 176.600 -0.004 0.000 0.975 141 K CA -0.382 55.943 56.287 0.063 0.000 0.895 141 K CB 1.987 34.540 32.500 0.088 0.000 1.060 141 K HN 0.439 nan 8.250 nan 0.000 0.448 142 V N 2.373 122.235 119.914 -0.087 0.000 2.841 142 V HA 0.612 4.732 4.120 -0.000 0.000 0.310 142 V C -1.565 174.391 176.094 -0.229 0.000 1.090 142 V CA -0.747 61.350 62.300 -0.339 0.000 0.930 142 V CB 2.114 33.620 31.823 -0.528 0.000 1.014 142 V HN 0.413 nan 8.190 nan 0.000 0.425 143 V N 6.653 126.414 119.914 -0.256 0.000 2.540 143 V HA 0.691 4.811 4.120 -0.000 0.000 0.302 143 V C -0.070 175.911 176.094 -0.188 0.000 1.035 143 V CA -0.201 62.005 62.300 -0.158 0.000 0.873 143 V CB 1.762 33.538 31.823 -0.078 0.000 0.992 143 V HN 0.981 nan 8.190 nan 0.000 0.428 144 V N 2.146 121.968 119.914 -0.153 0.000 3.166 144 V HA 0.827 4.947 4.120 -0.000 0.000 0.317 144 V C -0.343 175.690 176.094 -0.101 0.000 1.136 144 V CA -0.749 61.466 62.300 -0.143 0.000 1.035 144 V CB 2.131 33.864 31.823 -0.150 0.000 1.110 144 V HN 0.906 nan 8.190 nan 0.000 0.450 145 N N -0.370 118.275 118.700 -0.090 0.000 2.776 145 N HA 0.333 5.073 4.740 -0.000 0.000 0.319 145 N C 1.071 176.542 175.510 -0.065 0.000 1.316 145 N CA 0.206 53.216 53.050 -0.067 0.000 0.890 145 N CB -0.074 38.381 38.487 -0.054 0.000 1.165 145 N HN 0.874 nan 8.380 nan 0.000 0.596 146 T N -2.376 112.148 114.554 -0.050 0.000 2.803 146 T HA -0.105 4.244 4.350 -0.000 0.000 0.269 146 T C 1.313 175.984 174.700 -0.048 0.000 1.052 146 T CA 1.032 63.105 62.100 -0.043 0.000 1.136 146 T CB -0.315 68.535 68.868 -0.031 0.000 0.864 146 T HN 0.482 nan 8.240 nan 0.000 0.467 147 R N 1.180 121.648 120.500 -0.053 0.000 2.320 147 R HA 0.185 4.525 4.340 -0.000 0.000 0.211 147 R C 0.597 176.832 176.300 -0.107 0.000 0.931 147 R CA 0.122 56.186 56.100 -0.060 0.000 1.071 147 R CB -0.193 30.080 30.300 -0.045 0.000 1.025 147 R HN 0.562 nan 8.270 nan 0.000 0.495 148 Q N -0.002 119.726 119.800 -0.119 0.000 2.465 148 Q HA -0.160 4.180 4.340 -0.000 0.000 0.248 148 Q C -1.015 174.865 176.000 -0.200 0.000 0.819 148 Q CA 0.793 56.491 55.803 -0.176 0.000 1.219 148 Q CB -1.065 27.526 28.738 -0.245 0.000 1.472 148 Q HN 0.332 nan 8.270 nan 0.000 0.630 149 D N 0.433 120.748 120.400 -0.141 0.000 2.304 149 D HA 0.424 5.064 4.640 -0.000 0.000 0.250 149 D C 0.229 176.458 176.300 -0.118 0.000 1.107 149 D CA 0.290 54.223 54.000 -0.113 0.000 0.885 149 D CB 0.880 41.642 40.800 -0.064 0.000 1.192 149 D HN 0.335 nan 8.370 nan 0.000 0.436 150 A N 2.660 125.408 122.820 -0.121 0.000 2.450 150 A HA 0.187 4.507 4.320 -0.000 0.000 0.255 150 A C 1.219 178.729 177.584 -0.122 0.000 1.096 150 A CA -0.162 51.747 52.037 -0.213 0.000 0.778 150 A CB 0.159 18.967 19.000 -0.320 0.000 1.031 150 A HN 0.701 nan 8.150 nan 0.000 0.494 151 L N 1.024 122.166 121.223 -0.134 0.000 2.253 151 L HA 0.216 4.556 4.340 -0.000 0.000 0.205 151 L C 0.221 177.142 176.870 0.084 0.000 1.078 151 L CA 0.769 55.594 54.840 -0.026 0.000 0.805 151 L CB -0.058 41.984 42.059 -0.027 0.000 0.963 151 L HN 0.781 nan 8.230 nan 0.000 0.459 152 Y N -1.365 118.817 120.300 -0.198 0.000 2.620 152 Y HA 0.416 4.966 4.550 -0.000 0.000 0.331 152 Y C -1.813 173.925 175.900 -0.270 0.000 1.173 152 Y CA -1.816 56.220 58.100 -0.107 0.000 1.076 152 Y CB 1.159 39.602 38.460 -0.029 0.000 1.336 152 Y HN -0.220 nan 8.280 nan 0.000 0.459 153 F N 2.787 122.300 119.950 -0.728 0.000 2.507 153 F HA 0.726 5.253 4.527 -0.000 0.000 0.325 153 F C 0.086 175.431 175.800 -0.758 0.000 1.116 153 F CA -0.455 57.220 58.000 -0.542 0.000 0.930 153 F CB 2.225 40.993 39.000 -0.385 0.000 1.146 153 F HN 0.377 nan 8.300 nan 0.000 0.447 154 S N 1.794 117.387 115.700 -0.177 0.000 2.570 154 S HA 0.488 4.958 4.470 -0.000 0.000 0.270 154 S C 0.346 174.968 174.600 0.037 0.000 1.149 154 S CA -0.752 57.404 58.200 -0.073 0.000 0.837 154 S CB 1.569 64.827 63.200 0.096 0.000 1.124 154 S HN 0.737 nan 8.310 nan 0.000 0.465 155 R N 0.700 121.234 120.500 0.057 0.000 2.246 155 R HA 0.257 4.597 4.340 -0.000 0.000 0.199 155 R C 0.281 176.616 176.300 0.059 0.000 0.984 155 R CA 0.148 56.280 56.100 0.054 0.000 1.015 155 R CB 0.094 30.423 30.300 0.049 0.000 0.930 155 R HN 0.385 nan 8.270 nan 0.000 0.475 156 S N 1.850 117.605 115.700 0.091 0.000 2.580 156 S HA 0.203 4.673 4.470 -0.000 0.000 0.274 156 S C -2.378 172.284 174.600 0.103 0.000 1.329 156 S CA -1.099 57.161 58.200 0.101 0.000 1.036 156 S CB 1.240 64.525 63.200 0.141 0.000 0.919 156 S HN -0.089 nan 8.310 nan 0.000 0.515 157 P HA 0.215 nan 4.420 nan 0.000 0.269 157 P C -0.791 176.651 177.300 0.238 0.000 1.252 157 P CA 0.065 63.214 63.100 0.081 0.000 0.780 157 P CB -0.240 31.438 31.700 -0.036 0.000 0.829 158 I N 2.105 122.852 120.570 0.295 0.000 2.498 158 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 158 I C -2.701 173.540 176.117 0.206 0.000 1.032 158 I CA -3.333 58.115 61.300 0.247 0.000 1.073 158 I CB 2.878 40.989 38.000 0.185 0.000 1.251 158 I HN 0.064 nan 8.210 nan 0.000 0.426 159 P HA 0.058 nan 4.420 nan 0.000 0.275 159 P C -1.036 176.356 177.300 0.154 0.000 1.228 159 P CA 0.039 63.167 63.100 0.046 0.000 0.786 159 P CB 0.696 32.351 31.700 -0.075 0.000 0.927 160 Y N 5.509 125.857 120.300 0.080 0.000 2.620 160 Y HA 0.064 4.614 4.550 -0.000 0.000 0.330 160 Y C -1.207 174.741 175.900 0.079 0.000 1.186 160 Y CA -1.250 56.908 58.100 0.096 0.000 1.467 160 Y CB 0.097 38.591 38.460 0.057 0.000 1.262 160 Y HN 0.291 nan 8.280 nan 0.000 0.550 161 P HA 0.072 nan 4.420 nan 0.000 0.226 161 P C 0.073 177.281 177.300 -0.153 0.000 1.783 161 P CA 0.020 62.995 63.100 -0.209 0.000 0.980 161 P CB 0.400 32.007 31.700 -0.154 0.000 1.967 162 R N 2.467 123.042 120.500 0.124 0.000 2.073 162 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 162 R C 0.468 176.818 176.300 0.084 0.000 1.134 162 R CA 1.433 57.665 56.100 0.220 0.000 0.952 162 R CB -0.280 30.167 30.300 0.244 0.000 0.850 162 R HN 0.155 nan 8.270 nan 0.000 0.433 163 N N 0.421 119.150 118.700 0.050 0.000 2.816 163 N HA 0.216 4.956 4.740 -0.000 0.000 0.236 163 N C -0.142 175.369 175.510 0.002 0.000 1.076 163 N CA 0.509 53.572 53.050 0.021 0.000 0.902 163 N CB 1.521 40.017 38.487 0.016 0.000 1.149 163 N HN 0.283 nan 8.380 nan 0.000 0.506 164 A N 2.091 124.910 122.820 -0.002 0.000 1.903 164 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 164 A C 1.897 179.482 177.584 0.003 0.000 1.191 164 A CA 1.625 53.661 52.037 -0.002 0.000 0.638 164 A CB -0.265 18.734 19.000 -0.001 0.000 0.823 164 A HN 0.630 nan 8.150 nan 0.000 0.451 165 E N -0.388 119.812 120.200 -0.000 0.000 2.472 165 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 165 E C 1.106 177.697 176.600 -0.016 0.000 1.046 165 E CA 1.098 57.497 56.400 -0.002 0.000 0.871 165 E CB -0.202 29.497 29.700 -0.000 0.000 0.806 165 E HN 0.478 nan 8.360 nan 0.000 0.533 166 K N 0.681 121.066 120.400 -0.026 0.000 2.284 166 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 166 K C 0.755 177.304 176.600 -0.085 0.000 1.048 166 K CA 0.666 56.927 56.287 -0.043 0.000 0.987 166 K CB 0.137 32.617 32.500 -0.034 0.000 0.800 166 K HN 0.168 nan 8.250 nan 0.000 0.486 167 A N 2.419 125.173 122.820 -0.110 0.000 2.492 167 A HA 0.167 4.487 4.320 -0.000 0.000 0.254 167 A C -0.029 177.368 177.584 -0.312 0.000 1.091 167 A CA 0.058 51.939 52.037 -0.259 0.000 0.768 167 A CB -0.016 18.823 19.000 -0.269 0.000 1.028 167 A HN 0.196 nan 8.150 nan 0.000 0.498 168 R N 2.594 122.843 120.500 -0.418 0.000 2.513 168 R HA 0.527 4.867 4.340 -0.000 0.000 0.301 168 R C -1.826 174.220 176.300 -0.424 0.000 0.968 168 R CA -0.430 55.504 56.100 -0.277 0.000 0.872 168 R CB 0.942 31.159 30.300 -0.139 0.000 1.177 168 R HN 0.726 nan 8.270 nan 0.000 0.444 169 Y N 3.639 123.926 120.300 -0.022 0.000 2.420 169 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 169 Y C -0.033 175.842 175.900 -0.040 0.000 1.094 169 Y CA -0.722 57.359 58.100 -0.031 0.000 1.126 169 Y CB 1.751 40.194 38.460 -0.029 0.000 1.217 169 Y HN 0.304 nan 8.280 nan 0.000 0.462 170 L N 2.955 124.239 121.223 0.103 0.000 2.385 170 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 170 L C -0.591 176.260 176.870 -0.031 0.000 0.990 170 L CA -0.937 53.905 54.840 0.004 0.000 0.821 170 L CB 2.113 44.154 42.059 -0.030 0.000 1.279 170 L HN 0.512 nan 8.230 nan 0.000 0.412 171 K N 1.790 122.088 120.400 -0.169 0.000 2.183 171 K HA 0.264 4.584 4.320 -0.000 0.000 0.274 171 K C -0.693 175.841 176.600 -0.110 0.000 1.009 171 K CA -0.676 55.494 56.287 -0.196 0.000 0.888 171 K CB 0.891 33.128 32.500 -0.437 0.000 1.078 171 K HN 0.529 nan 8.250 nan 0.000 0.459 172 H N 3.136 122.170 119.070 -0.060 0.000 2.742 172 H HA 0.185 4.741 4.556 -0.000 0.000 0.302 172 H C -1.167 174.147 175.328 -0.023 0.000 1.069 172 H CA -0.248 55.811 56.048 0.018 0.000 1.446 172 H CB 0.537 30.406 29.762 0.179 0.000 1.462 172 H HN 0.215 nan 8.280 nan 0.000 0.499 173 V N 5.751 125.491 119.914 -0.289 0.000 2.368 173 V HA 0.192 4.312 4.120 -0.000 0.000 0.266 173 V C 1.413 177.130 176.094 -0.629 0.000 1.045 173 V CA 0.083 62.196 62.300 -0.313 0.000 0.899 173 V CB 1.217 32.998 31.823 -0.069 0.000 1.006 173 V HN 1.084 nan 8.190 nan 0.000 0.470 174 G N 6.293 114.732 108.800 -0.602 0.000 3.211 174 G HA2 0.147 4.107 3.960 -0.000 0.000 0.235 174 G HA3 0.147 4.107 3.960 -0.000 0.000 0.235 174 G C 0.105 174.852 174.900 -0.255 0.000 1.032 174 G CA 0.104 44.911 45.100 -0.489 0.000 1.819 174 G HN 0.621 nan 8.290 nan 0.000 0.590 175 I N -0.261 120.106 120.570 -0.337 0.000 2.474 175 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 175 I C -0.831 175.119 176.117 -0.278 0.000 1.005 175 I CA -1.077 60.141 61.300 -0.137 0.000 1.113 175 I CB 1.854 39.813 38.000 -0.069 0.000 1.289 175 I HN 0.033 nan 8.210 nan 0.000 0.436 176 Y N 3.455 123.730 120.300 -0.041 0.000 2.570 176 Y HA 0.764 5.314 4.550 -0.000 0.000 0.345 176 Y C 0.014 175.790 175.900 -0.205 0.000 1.014 176 Y CA -1.061 56.920 58.100 -0.199 0.000 1.063 176 Y CB 2.096 40.274 38.460 -0.471 0.000 1.272 176 Y HN 0.523 nan 8.280 nan 0.000 0.477 177 A N 1.893 124.644 122.820 -0.116 0.000 2.332 177 A HA 0.762 5.082 4.320 -0.000 0.000 0.300 177 A C -2.072 175.441 177.584 -0.118 0.000 1.153 177 A CA -0.576 51.442 52.037 -0.032 0.000 0.764 177 A CB 0.138 19.149 19.000 0.018 0.000 1.174 177 A HN 0.663 nan 8.150 nan 0.000 0.467 178 Y N 0.881 121.275 120.300 0.157 0.000 2.429 178 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 178 Y C 0.618 176.614 175.900 0.160 0.000 1.004 178 Y CA -0.639 57.539 58.100 0.131 0.000 1.075 178 Y CB 1.678 40.175 38.460 0.062 0.000 1.214 178 Y HN 0.785 nan 8.280 nan 0.000 0.455 179 R N 1.342 122.017 120.500 0.291 0.000 2.490 179 R HA 0.253 4.593 4.340 -0.000 0.000 0.278 179 R C 1.522 177.962 176.300 0.234 0.000 1.069 179 R CA -0.231 55.995 56.100 0.211 0.000 1.080 179 R CB 0.552 30.941 30.300 0.149 0.000 1.030 179 R HN 0.787 nan 8.270 nan 0.000 0.491 180 R N 2.027 122.667 120.500 0.234 0.000 2.103 180 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 180 R C 0.967 177.323 176.300 0.093 0.000 1.142 180 R CA 2.387 58.625 56.100 0.230 0.000 0.960 180 R CB -0.223 30.217 30.300 0.232 0.000 0.858 180 R HN 0.870 nan 8.270 nan 0.000 0.439 181 D N -0.434 120.018 120.400 0.087 0.000 2.218 181 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 181 D C 1.747 178.080 176.300 0.054 0.000 0.976 181 D CA 1.006 55.042 54.000 0.059 0.000 0.853 181 D CB -0.145 40.692 40.800 0.061 0.000 0.939 181 D HN 0.229 nan 8.370 nan 0.000 0.481 182 V N 1.289 121.250 119.914 0.079 0.000 2.358 182 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 182 V C 2.802 178.915 176.094 0.032 0.000 1.047 182 V CA 1.054 63.410 62.300 0.093 0.000 1.035 182 V CB -0.499 31.430 31.823 0.176 0.000 0.658 182 V HN 0.188 nan 8.190 nan 0.000 0.452 183 L N -0.581 120.594 121.223 -0.080 0.000 2.201 183 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 183 L C 2.599 179.382 176.870 -0.145 0.000 1.105 183 L CA 1.313 56.013 54.840 -0.233 0.000 0.775 183 L CB -0.539 41.246 42.059 -0.457 0.000 0.913 183 L HN 0.374 nan 8.230 nan 0.000 0.440 184 Q N -0.193 119.554 119.800 -0.088 0.000 2.224 184 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 184 Q C 1.287 177.294 176.000 0.012 0.000 0.970 184 Q CA 0.941 56.717 55.803 -0.045 0.000 0.865 184 Q CB 0.077 28.810 28.738 -0.009 0.000 0.922 184 Q HN 0.515 nan 8.270 nan 0.000 0.445 185 N N -0.841 117.876 118.700 0.028 0.000 2.236 185 N HA -0.028 4.712 4.740 -0.000 0.000 0.196 185 N C 0.750 176.279 175.510 0.031 0.000 1.114 185 N CA 0.099 53.167 53.050 0.030 0.000 0.859 185 N CB 0.270 38.773 38.487 0.027 0.000 0.982 185 N HN 0.251 nan 8.380 nan 0.000 0.493 186 Y N 2.816 123.066 120.300 -0.084 0.000 2.097 186 Y HA -0.269 4.281 4.550 -0.000 0.000 0.282 186 Y C 2.638 178.494 175.900 -0.072 0.000 1.152 186 Y CA 2.027 60.067 58.100 -0.100 0.000 1.136 186 Y CB -0.309 38.044 38.460 -0.178 0.000 0.975 186 Y HN 0.101 nan 8.280 nan 0.000 0.498 187 S N -0.568 115.148 115.700 0.027 0.000 2.465 187 S HA -0.246 4.224 4.470 -0.000 0.000 0.241 187 S C 1.635 176.182 174.600 -0.088 0.000 1.000 187 S CA 1.488 59.672 58.200 -0.026 0.000 0.964 187 S CB -0.514 62.713 63.200 0.045 0.000 0.763 187 S HN 0.685 nan 8.310 nan 0.000 0.512 188 Q N 0.266 120.014 119.800 -0.086 0.000 2.389 188 Q HA 0.288 4.628 4.340 -0.000 0.000 0.204 188 Q C -0.004 175.927 176.000 -0.115 0.000 0.944 188 Q CA 0.108 55.865 55.803 -0.076 0.000 0.908 188 Q CB -0.099 28.614 28.738 -0.041 0.000 1.002 188 Q HN 0.578 nan 8.270 nan 0.000 0.493 189 L N 3.831 124.933 121.223 -0.202 0.000 2.410 189 L HA 0.196 4.536 4.340 -0.000 0.000 0.273 189 L C -1.892 174.863 176.870 -0.193 0.000 1.144 189 L CA -1.561 53.151 54.840 -0.213 0.000 0.863 189 L CB -0.159 41.705 42.059 -0.326 0.000 1.140 189 L HN -0.031 nan 8.230 nan 0.000 0.463 190 P HA 0.171 nan 4.420 nan 0.000 0.278 190 P C -0.680 176.571 177.300 -0.081 0.000 1.238 190 P CA -0.591 62.458 63.100 -0.085 0.000 0.794 190 P CB 0.942 32.610 31.700 -0.052 0.000 0.955 191 E N 0.628 120.791 120.200 -0.062 0.000 2.415 191 E HA 0.182 4.532 4.350 -0.000 0.000 0.262 191 E C 0.417 177.006 176.600 -0.019 0.000 1.038 191 E CA 0.071 56.447 56.400 -0.040 0.000 0.921 191 E CB 0.414 30.100 29.700 -0.023 0.000 0.950 191 E HN 0.488 nan 8.360 nan 0.000 0.438 192 S N 2.583 118.282 115.700 -0.002 0.000 2.638 192 S HA 0.205 4.674 4.470 -0.000 0.000 0.298 192 S C 0.853 175.470 174.600 0.029 0.000 1.111 192 S CA -0.919 57.291 58.200 0.016 0.000 1.027 192 S CB 1.647 64.866 63.200 0.032 0.000 1.064 192 S HN 0.613 nan 8.310 nan 0.000 0.525 193 M N 1.023 120.642 119.600 0.033 0.000 2.086 193 M HA 0.039 4.519 4.480 -0.000 0.000 0.261 193 M C -1.291 175.045 176.300 0.060 0.000 1.067 193 M CA 1.610 56.933 55.300 0.037 0.000 1.116 193 M CB -2.384 30.234 32.600 0.030 0.000 1.348 193 M HN 0.493 nan 8.290 nan 0.000 0.407 194 P HA -0.148 nan 4.420 nan 0.000 0.217 194 P C 1.354 178.726 177.300 0.120 0.000 1.150 194 P CA 1.342 64.528 63.100 0.143 0.000 0.832 194 P CB -0.269 31.568 31.700 0.229 0.000 0.787 195 E N 0.126 120.377 120.200 0.086 0.000 2.051 195 E HA -0.250 4.099 4.350 -0.000 0.000 0.192 195 E C 1.923 178.550 176.600 0.046 0.000 0.991 195 E CA 1.237 57.671 56.400 0.055 0.000 0.799 195 E CB -0.254 29.468 29.700 0.036 0.000 0.748 195 E HN 0.287 nan 8.360 nan 0.000 0.449 196 Q N -0.155 119.671 119.800 0.042 0.000 2.119 196 Q HA -0.109 4.231 4.340 -0.000 0.000 0.201 196 Q C 2.159 178.184 176.000 0.041 0.000 0.972 196 Q CA 1.240 57.064 55.803 0.035 0.000 0.847 196 Q CB -0.082 28.673 28.738 0.028 0.000 0.903 196 Q HN 0.332 nan 8.270 nan 0.000 0.433 197 A N 1.284 124.136 122.820 0.052 0.000 1.897 197 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 197 A C 1.874 179.494 177.584 0.061 0.000 1.181 197 A CA 1.115 53.186 52.037 0.056 0.000 0.620 197 A CB -0.158 18.881 19.000 0.066 0.000 0.821 197 A HN 0.205 nan 8.150 nan 0.000 0.443 198 E N -0.753 119.490 120.200 0.071 0.000 2.230 198 E HA 0.020 4.370 4.350 -0.000 0.000 0.192 198 E C 0.129 176.756 176.600 0.046 0.000 0.987 198 E CA 0.730 57.169 56.400 0.065 0.000 0.841 198 E CB 0.052 29.793 29.700 0.069 0.000 0.783 198 E HN 0.382 nan 8.360 nan 0.000 0.481 199 S N -0.041 115.684 115.700 0.041 0.000 3.791 199 S HA -0.163 4.307 4.470 -0.000 0.000 0.393 199 S C -0.491 174.127 174.600 0.031 0.000 0.936 199 S CA 0.107 58.328 58.200 0.034 0.000 1.234 199 S CB -1.431 61.789 63.200 0.033 0.000 0.891 199 S HN 0.219 nan 8.310 nan 0.000 0.519 200 L N 1.857 123.094 121.223 0.023 0.000 2.457 200 L HA 0.383 4.723 4.340 -0.000 0.000 0.266 200 L C 1.013 177.879 176.870 -0.006 0.000 0.979 200 L CA -0.474 54.368 54.840 0.004 0.000 0.857 200 L CB 1.472 43.519 42.059 -0.021 0.000 1.213 200 L HN 0.409 nan 8.230 nan 0.000 0.418 201 E N 2.192 122.394 120.200 0.003 0.000 2.153 201 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 201 E C 1.646 178.241 176.600 -0.008 0.000 0.988 201 E CA 1.331 57.738 56.400 0.012 0.000 0.811 201 E CB 0.377 30.091 29.700 0.025 0.000 0.746 201 E HN 0.737 nan 8.360 nan 0.000 0.466 202 Q N 0.513 120.269 119.800 -0.074 0.000 2.364 202 Q HA -0.178 4.162 4.340 -0.000 0.000 0.209 202 Q C 1.985 177.932 176.000 -0.087 0.000 0.977 202 Q CA 1.009 56.733 55.803 -0.131 0.000 0.885 202 Q CB -0.437 28.103 28.738 -0.330 0.000 0.941 202 Q HN 0.427 nan 8.270 nan 0.000 0.464 203 L N 0.383 121.573 121.223 -0.055 0.000 2.465 203 L HA 0.009 4.349 4.340 -0.000 0.000 0.224 203 L C 2.778 179.680 176.870 0.054 0.000 1.145 203 L CA 0.665 55.526 54.840 0.034 0.000 0.834 203 L CB -0.376 41.718 42.059 0.058 0.000 0.944 203 L HN 0.192 nan 8.230 nan 0.000 0.451 204 R N 0.612 121.129 120.500 0.029 0.000 2.115 204 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 204 R C 2.212 178.521 176.300 0.015 0.000 1.111 204 R CA 1.047 57.148 56.100 0.002 0.000 0.976 204 R CB -0.016 30.256 30.300 -0.047 0.000 0.870 204 R HN 0.331 nan 8.270 nan 0.000 0.445 205 L N -0.094 121.166 121.223 0.062 0.000 2.027 205 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 205 L C 2.562 179.486 176.870 0.091 0.000 1.074 205 L CA 1.264 56.161 54.840 0.094 0.000 0.745 205 L CB -0.333 41.811 42.059 0.141 0.000 0.898 205 L HN 0.233 nan 8.230 nan 0.000 0.433 206 M N -0.397 119.269 119.600 0.109 0.000 2.159 206 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 206 M C 1.971 178.331 176.300 0.101 0.000 1.063 206 M CA 1.692 57.070 55.300 0.130 0.000 1.110 206 M CB -0.791 31.926 32.600 0.195 0.000 1.374 206 M HN 0.291 nan 8.290 nan 0.000 0.411 207 N N 0.994 119.744 118.700 0.084 0.000 2.223 207 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 207 N C 1.408 176.940 175.510 0.037 0.000 1.016 207 N CA 1.557 54.642 53.050 0.059 0.000 0.863 207 N CB 0.016 38.529 38.487 0.044 0.000 0.983 207 N HN 0.299 nan 8.380 nan 0.000 0.429 208 A N -0.949 121.890 122.820 0.032 0.000 2.238 208 A HA 0.380 4.700 4.320 -0.000 0.000 0.208 208 A C 1.444 179.048 177.584 0.034 0.000 1.177 208 A CA 0.617 52.667 52.037 0.021 0.000 0.804 208 A CB -0.685 18.320 19.000 0.008 0.000 0.823 208 A HN 0.495 nan 8.150 nan 0.000 0.482 209 G N -0.761 108.068 108.800 0.047 0.000 2.137 209 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.237 209 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.237 209 G C 0.013 174.947 174.900 0.057 0.000 1.002 209 G CA 0.204 45.333 45.100 0.048 0.000 0.702 209 G HN 0.466 nan 8.290 nan 0.000 0.515 210 I N 0.862 121.475 120.570 0.072 0.000 2.352 210 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 210 I C 0.629 176.803 176.117 0.094 0.000 1.036 210 I CA -0.828 60.523 61.300 0.085 0.000 1.336 210 I CB 0.979 39.042 38.000 0.104 0.000 1.407 210 I HN 0.144 nan 8.210 nan 0.000 0.497 211 N N 7.112 125.861 118.700 0.082 0.000 2.513 211 N HA 0.328 5.068 4.740 -0.000 0.000 0.268 211 N C -0.956 174.609 175.510 0.091 0.000 1.180 211 N CA 0.189 53.285 53.050 0.076 0.000 0.948 211 N CB 0.607 39.125 38.487 0.052 0.000 1.083 211 N HN 0.413 nan 8.380 nan 0.000 0.455 212 I N 2.637 123.266 120.570 0.098 0.000 2.411 212 I HA 0.268 4.438 4.170 -0.000 0.000 0.284 212 I C 0.157 176.301 176.117 0.045 0.000 1.012 212 I CA -0.771 60.598 61.300 0.115 0.000 1.119 212 I CB 1.389 39.519 38.000 0.217 0.000 1.261 212 I HN 0.410 nan 8.210 nan 0.000 0.448 213 R N 4.359 124.852 120.500 -0.013 0.000 2.297 213 R HA 0.490 4.830 4.340 -0.000 0.000 0.308 213 R C -0.827 175.312 176.300 -0.267 0.000 1.029 213 R CA -0.129 55.860 56.100 -0.185 0.000 0.929 213 R CB 1.043 31.182 30.300 -0.269 0.000 1.046 213 R HN 0.514 nan 8.270 nan 0.000 0.461 214 T N 5.363 119.717 114.554 -0.333 0.000 2.758 214 T HA 0.359 4.709 4.350 -0.000 0.000 0.285 214 T C -0.773 173.700 174.700 -0.379 0.000 0.981 214 T CA -0.297 61.666 62.100 -0.228 0.000 0.965 214 T CB 0.304 69.102 68.868 -0.116 0.000 0.927 214 T HN 0.302 nan 8.240 nan 0.000 0.448 215 F N 1.761 121.719 119.950 0.014 0.000 2.404 215 F HA 0.387 4.914 4.527 -0.000 0.000 0.339 215 F C 0.956 176.766 175.800 0.018 0.000 1.105 215 F CA -1.053 56.953 58.000 0.010 0.000 1.087 215 F CB 1.067 40.070 39.000 0.005 0.000 1.143 215 F HN 0.477 nan 8.300 nan 0.000 0.491 216 E N 3.086 123.389 120.200 0.171 0.000 2.227 216 E HA 0.542 4.892 4.350 -0.000 0.000 0.282 216 E C -0.998 175.673 176.600 0.118 0.000 1.015 216 E CA -0.553 55.918 56.400 0.119 0.000 0.823 216 E CB 1.223 30.967 29.700 0.073 0.000 1.081 216 E HN 0.554 nan 8.360 nan 0.000 0.396 217 V N 0.500 120.483 119.914 0.115 0.000 3.145 217 V HA 0.878 4.997 4.120 -0.000 0.000 0.311 217 V C -0.074 176.064 176.094 0.073 0.000 1.238 217 V CA -0.844 61.504 62.300 0.079 0.000 1.066 217 V CB 0.986 32.846 31.823 0.061 0.000 1.144 217 V HN 0.756 nan 8.190 nan 0.000 0.465 218 A N 0.267 123.096 122.820 0.016 0.000 2.313 218 A HA 0.813 5.133 4.320 -0.000 0.000 0.261 218 A C 0.794 178.285 177.584 -0.154 0.000 1.090 218 A CA -0.010 52.006 52.037 -0.035 0.000 0.807 218 A CB -0.030 18.943 19.000 -0.045 0.000 1.055 218 A HN 2.373 nan 8.150 nan 0.000 0.492 219 A N 0.980 123.610 122.820 -0.315 0.000 2.584 219 A HA 0.450 4.770 4.320 -0.000 0.000 0.239 219 A C 0.945 178.258 177.584 -0.452 0.000 1.043 219 A CA 0.814 52.390 52.037 -0.768 0.000 0.756 219 A CB -0.805 17.901 19.000 -0.490 0.000 0.963 219 A HN 1.553 nan 8.150 nan 0.000 0.511 220 T N 0.941 115.225 114.554 -0.450 0.000 2.927 220 T HA 0.650 4.999 4.350 -0.000 0.000 0.281 220 T C 0.634 175.274 174.700 -0.100 0.000 0.998 220 T CA -0.122 61.886 62.100 -0.153 0.000 1.019 220 T CB 1.482 70.332 68.868 -0.031 0.000 1.061 220 T HN 1.187 nan 8.240 nan 0.000 0.518 221 G N 1.355 110.117 108.800 -0.063 0.000 2.572 221 G HA2 0.538 4.498 3.960 -0.000 0.000 0.261 221 G HA3 0.538 4.498 3.960 -0.000 0.000 0.261 221 G C -2.169 172.715 174.900 -0.027 0.000 1.197 221 G CA -1.280 43.791 45.100 -0.048 0.000 0.870 221 G HN 0.786 nan 8.290 nan 0.000 0.548 222 P HA 0.278 nan 4.420 nan 0.000 0.274 222 P C 0.354 177.646 177.300 -0.013 0.000 1.231 222 P CA -0.083 63.011 63.100 -0.011 0.000 0.790 222 P CB 1.278 32.970 31.700 -0.013 0.000 0.951 223 G N 0.107 108.904 108.800 -0.006 0.000 2.522 223 G HA2 0.469 4.429 3.960 -0.000 0.000 0.304 223 G HA3 0.469 4.429 3.960 -0.000 0.000 0.304 223 G C -0.933 173.963 174.900 -0.005 0.000 1.210 223 G CA -0.644 44.454 45.100 -0.004 0.000 0.960 223 G HN 0.355 nan 8.290 nan 0.000 0.497 224 V N 1.104 121.017 119.914 -0.002 0.000 2.293 224 V HA 0.265 4.385 4.120 -0.000 0.000 0.275 224 V C -0.411 175.682 176.094 -0.002 0.000 1.021 224 V CA -0.214 62.083 62.300 -0.004 0.000 0.815 224 V CB 0.765 32.585 31.823 -0.005 0.000 1.025 224 V HN 0.815 nan 8.190 nan 0.000 0.448 225 D N 1.470 121.869 120.400 -0.002 0.000 2.716 225 D HA 0.093 4.733 4.640 -0.000 0.000 0.273 225 D C 1.058 177.356 176.300 -0.004 0.000 1.024 225 D CA 0.460 54.460 54.000 -0.001 0.000 0.944 225 D CB 0.377 41.179 40.800 0.004 0.000 1.186 225 D HN 0.642 nan 8.370 nan 0.000 0.485 226 T N -1.560 112.992 114.554 -0.004 0.000 2.945 226 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 226 T C -2.073 172.623 174.700 -0.007 0.000 1.025 226 T CA -1.938 60.160 62.100 -0.005 0.000 1.039 226 T CB 2.202 71.068 68.868 -0.002 0.000 1.068 226 T HN -0.246 nan 8.240 nan 0.000 0.497 227 P HA 0.009 nan 4.420 nan 0.000 0.228 227 P C 1.305 178.600 177.300 -0.007 0.000 1.151 227 P CA 0.686 63.782 63.100 -0.008 0.000 0.770 227 P CB -0.211 31.485 31.700 -0.007 0.000 0.786 228 A N -0.369 122.447 122.820 -0.006 0.000 1.898 228 A HA -0.087 4.233 4.320 -0.000 0.000 0.214 228 A C 2.431 180.010 177.584 -0.008 0.000 1.183 228 A CA 1.222 53.256 52.037 -0.006 0.000 0.622 228 A CB -1.488 17.509 19.000 -0.005 0.000 0.824 228 A HN 0.226 nan 8.150 nan 0.000 0.444 229 C N -1.032 118.263 119.300 -0.008 0.000 2.440 229 C HA -0.027 4.433 4.460 -0.000 0.000 0.278 229 C C 2.508 177.489 174.990 -0.014 0.000 1.295 229 C CA 0.977 59.989 59.018 -0.010 0.000 1.738 229 C CB -1.388 26.348 27.740 -0.008 0.000 1.987 229 C HN 0.673 nan 8.230 nan 0.000 0.492 230 L N 1.532 122.748 121.223 -0.013 0.000 2.046 230 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 230 L C 2.458 179.318 176.870 -0.016 0.000 1.077 230 L CA 2.026 56.857 54.840 -0.014 0.000 0.747 230 L CB -0.724 41.328 42.059 -0.011 0.000 0.896 230 L HN 0.271 nan 8.230 nan 0.000 0.432 231 E N -0.122 120.070 120.200 -0.013 0.000 2.107 231 E HA -0.245 4.105 4.350 -0.000 0.000 0.191 231 E C 2.119 178.708 176.600 -0.017 0.000 0.982 231 E CA 1.106 57.498 56.400 -0.013 0.000 0.809 231 E CB -0.191 29.504 29.700 -0.010 0.000 0.756 231 E HN 0.586 nan 8.360 nan 0.000 0.459 232 K N 1.038 121.427 120.400 -0.018 0.000 2.025 232 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 232 K C 2.110 178.692 176.600 -0.030 0.000 1.049 232 K CA 0.960 57.234 56.287 -0.021 0.000 0.933 232 K CB 0.110 32.599 32.500 -0.018 0.000 0.714 232 K HN -0.101 nan 8.250 nan 0.000 0.438 233 V N 1.489 121.382 119.914 -0.035 0.000 2.407 233 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 233 V C 2.347 178.404 176.094 -0.061 0.000 1.055 233 V CA 1.691 63.961 62.300 -0.051 0.000 1.049 233 V CB -0.505 31.285 31.823 -0.055 0.000 0.662 233 V HN 0.333 nan 8.190 nan 0.000 0.455 234 R N 0.012 120.485 120.500 -0.045 0.000 2.075 234 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 234 R C 2.470 178.748 176.300 -0.036 0.000 1.126 234 R CA 1.439 57.514 56.100 -0.041 0.000 0.963 234 R CB -0.557 29.730 30.300 -0.022 0.000 0.858 234 R HN 0.533 nan 8.270 nan 0.000 0.435 235 A N 1.235 124.037 122.820 -0.030 0.000 1.877 235 A HA -0.142 4.177 4.320 -0.000 0.000 0.216 235 A C 2.178 179.742 177.584 -0.032 0.000 1.186 235 A CA 1.167 53.188 52.037 -0.026 0.000 0.620 235 A CB -0.579 18.408 19.000 -0.021 0.000 0.822 235 A HN 0.174 nan 8.150 nan 0.000 0.443 236 L N -1.069 120.130 121.223 -0.039 0.000 2.017 236 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 236 L C 2.862 179.699 176.870 -0.054 0.000 1.073 236 L CA 1.577 56.391 54.840 -0.045 0.000 0.745 236 L CB -0.416 41.614 42.059 -0.049 0.000 0.894 236 L HN 0.419 nan 8.230 nan 0.000 0.432 237 M N -1.123 118.432 119.600 -0.074 0.000 2.374 237 M HA -0.125 4.354 4.480 -0.000 0.000 0.264 237 M C 2.356 178.622 176.300 -0.057 0.000 1.067 237 M CA 1.317 56.561 55.300 -0.093 0.000 1.103 237 M CB -0.444 32.052 32.600 -0.173 0.000 1.402 237 M HN 0.322 nan 8.290 nan 0.000 0.444 238 A N 1.064 123.860 122.820 -0.041 0.000 1.872 238 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 238 A C 2.025 179.598 177.584 -0.019 0.000 1.187 238 A CA 1.436 53.459 52.037 -0.023 0.000 0.614 238 A CB -0.733 18.257 19.000 -0.017 0.000 0.826 238 A HN 0.667 nan 8.150 nan 0.000 0.442 239 Q N -0.459 119.328 119.800 -0.023 0.000 2.436 239 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 239 Q C 1.354 177.342 176.000 -0.020 0.000 0.965 239 Q CA 1.319 57.111 55.803 -0.019 0.000 0.910 239 Q CB -0.288 28.438 28.738 -0.020 0.000 0.980 239 Q HN 0.736 nan 8.270 nan 0.000 0.491 240 E N 0.506 120.691 120.200 -0.025 0.000 2.494 240 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 240 E C -0.243 176.347 176.600 -0.017 0.000 1.074 240 E CA -0.160 56.225 56.400 -0.025 0.000 0.867 240 E CB 0.280 29.959 29.700 -0.035 0.000 0.924 240 E HN 0.379 nan 8.360 nan 0.000 0.502 241 L N 0.000 121.215 121.223 -0.013 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 241 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502