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 2r7a_1_D DATA FIRST_RESID 23 DATA SEQUENCE AERIVVAGGS LTELIYAMGA GERVVGVDET TSYPPETAKL PHIGYWKQLS DATA SEQUENCE SEGILSLRPD SVITWQDAGP QIVLDQLRAQ KVNVVTLPRV PATLEQMYAN DATA SEQUENCE IRQLAKTLQV PEQGDALVTQ INQRLERVQQ NVAAKKAPVK AMFILSAGGS DATA SEQUENCE APQVAGKGSV ADAILSLAGA ENVATHQQYK SYSAESLIAA NPEVIVVTSQ DATA SEQUENCE MVDGDINRLR SIAGITHTAA WKNQRIITVD QNLILGMGPR IADVVESLHQ DATA SEQUENCE QLWPQ 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.561 177.584 -0.039 0.000 1.274 23 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 23 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 24 E N 2.402 122.582 120.200 -0.034 0.000 2.102 24 E HA 0.032 4.371 4.350 -0.018 0.000 0.190 24 E C 0.261 176.839 176.600 -0.037 0.000 0.971 24 E CA 0.690 57.069 56.400 -0.035 0.000 0.821 24 E CB 0.141 29.824 29.700 -0.028 0.000 0.777 24 E HN 0.639 nan 8.360 nan 0.000 0.460 25 R N 0.726 121.207 120.500 -0.031 0.000 2.295 25 R HA 0.624 4.954 4.340 -0.018 0.000 0.324 25 R C -0.517 175.763 176.300 -0.033 0.000 0.968 25 R CA -0.329 55.754 56.100 -0.029 0.000 0.837 25 R CB 1.461 31.749 30.300 -0.020 0.000 1.133 25 R HN 0.100 nan 8.270 nan 0.000 0.450 26 I N 2.750 123.297 120.570 -0.038 0.000 2.533 26 I HA 0.334 4.493 4.170 -0.018 0.000 0.290 26 I C -0.601 175.492 176.117 -0.039 0.000 1.056 26 I CA -1.190 60.084 61.300 -0.044 0.000 1.057 26 I CB 2.453 40.418 38.000 -0.058 0.000 1.240 26 I HN 0.207 nan 8.210 nan 0.000 0.423 27 V N 6.594 126.482 119.914 -0.042 0.000 2.459 27 V HA 0.477 4.586 4.120 -0.018 0.000 0.295 27 V C -0.225 175.829 176.094 -0.067 0.000 1.029 27 V CA -0.615 61.659 62.300 -0.043 0.000 0.874 27 V CB 2.169 33.973 31.823 -0.032 0.000 0.985 27 V HN 0.410 nan 8.190 nan 0.000 0.438 28 V N 3.635 123.503 119.914 -0.076 0.000 2.540 28 V HA 0.772 4.882 4.120 -0.018 0.000 0.302 28 V C 0.177 176.193 176.094 -0.130 0.000 1.035 28 V CA -0.636 61.592 62.300 -0.120 0.000 0.873 28 V CB 1.774 33.533 31.823 -0.105 0.000 0.992 28 V HN 0.948 nan 8.190 nan 0.000 0.428 29 A N 3.417 126.127 122.820 -0.184 0.000 2.399 29 A HA 0.873 5.182 4.320 -0.018 0.000 0.327 29 A C 0.344 177.750 177.584 -0.297 0.000 1.367 29 A CA 0.057 52.013 52.037 -0.135 0.000 0.842 29 A CB 0.470 19.439 19.000 -0.053 0.000 1.142 29 A HN 1.805 nan 8.150 nan 0.000 0.495 30 G N 0.983 109.674 108.800 -0.181 0.000 2.400 30 G HA2 0.430 4.379 3.960 -0.018 0.000 0.199 30 G HA3 0.430 4.379 3.960 -0.018 0.000 0.199 30 G C 0.633 175.494 174.900 -0.066 0.000 1.383 30 G CA -0.022 44.943 45.100 -0.224 0.000 1.117 30 G HN 1.350 nan 8.290 nan 0.000 0.621 31 G N 1.585 110.450 108.800 0.109 0.000 2.599 31 G HA2 -0.242 3.707 3.960 -0.018 0.000 0.219 31 G HA3 -0.242 3.707 3.960 -0.018 0.000 0.219 31 G C 2.154 177.108 174.900 0.089 0.000 1.193 31 G CA 2.265 47.431 45.100 0.110 0.000 0.778 31 G HN 1.243 nan 8.290 nan 0.000 0.589 32 S N 0.487 116.276 115.700 0.148 0.000 2.372 32 S HA -0.132 4.328 4.470 -0.018 0.000 0.227 32 S C 2.327 176.975 174.600 0.080 0.000 1.044 32 S CA 1.403 59.702 58.200 0.166 0.000 1.050 32 S CB -0.348 63.047 63.200 0.325 0.000 0.901 32 S HN 0.348 nan 8.310 nan 0.000 0.447 33 L N 0.724 121.903 121.223 -0.073 0.000 2.046 33 L HA -0.129 4.201 4.340 -0.018 0.000 0.208 33 L C 2.717 179.546 176.870 -0.068 0.000 1.077 33 L CA 1.375 56.097 54.840 -0.197 0.000 0.747 33 L CB -1.321 40.425 42.059 -0.523 0.000 0.896 33 L HN 0.333 nan 8.230 nan 0.000 0.432 34 T N -0.763 113.769 114.554 -0.037 0.000 2.746 34 T HA -0.197 4.143 4.350 -0.018 0.000 0.267 34 T C 1.748 176.534 174.700 0.143 0.000 1.039 34 T CA 1.353 63.489 62.100 0.059 0.000 1.142 34 T CB -0.175 68.695 68.868 0.003 0.000 0.866 34 T HN 0.378 nan 8.240 nan 0.000 0.444 35 E N 0.680 120.936 120.200 0.094 0.000 2.077 35 E HA -0.065 4.274 4.350 -0.018 0.000 0.193 35 E C 2.267 178.962 176.600 0.158 0.000 0.989 35 E CA 0.850 57.332 56.400 0.137 0.000 0.800 35 E CB -0.292 29.504 29.700 0.160 0.000 0.746 35 E HN 0.433 nan 8.360 nan 0.000 0.452 36 L N 0.661 121.952 121.223 0.114 0.000 2.046 36 L HA -0.196 4.133 4.340 -0.018 0.000 0.208 36 L C 2.478 179.400 176.870 0.087 0.000 1.077 36 L CA 0.917 55.813 54.840 0.093 0.000 0.747 36 L CB -0.386 41.712 42.059 0.065 0.000 0.896 36 L HN 0.162 nan 8.230 nan 0.000 0.432 37 I N -1.473 119.150 120.570 0.087 0.000 2.163 37 I HA -0.337 3.822 4.170 -0.018 0.000 0.243 37 I C 2.483 178.622 176.117 0.038 0.000 1.085 37 I CA 1.603 62.928 61.300 0.042 0.000 1.347 37 I CB -0.362 37.650 38.000 0.020 0.000 1.044 37 I HN 0.128 nan 8.210 nan 0.000 0.408 38 Y N 0.720 121.011 120.300 -0.015 0.000 2.133 38 Y HA -0.181 4.364 4.550 -0.008 0.000 0.287 38 Y C 2.656 178.555 175.900 -0.002 0.000 1.134 38 Y CA 1.323 59.413 58.100 -0.016 0.000 1.133 38 Y CB -0.943 37.501 38.460 -0.027 0.000 0.987 38 Y HN 0.097 nan 8.280 nan 0.000 0.502 39 A N -0.712 122.221 122.820 0.188 0.000 2.131 39 A HA -0.225 4.085 4.320 -0.018 0.000 0.220 39 A C 2.115 179.737 177.584 0.064 0.000 1.158 39 A CA 1.708 53.815 52.037 0.117 0.000 0.665 39 A CB -0.797 18.273 19.000 0.117 0.000 0.795 39 A HN 0.549 nan 8.150 nan 0.000 0.460 40 M N -1.767 117.859 119.600 0.043 0.000 2.495 40 M HA 0.221 4.690 4.480 -0.018 0.000 0.237 40 M C 1.254 177.543 176.300 -0.019 0.000 1.131 40 M CA 0.866 56.172 55.300 0.009 0.000 1.032 40 M CB 0.380 32.981 32.600 0.002 0.000 1.513 40 M HN 0.603 nan 8.290 nan 0.000 0.488 41 G N -0.099 108.683 108.800 -0.029 0.000 2.176 41 G HA2 -0.278 3.671 3.960 -0.018 0.000 0.253 41 G HA3 -0.278 3.671 3.960 -0.018 0.000 0.253 41 G C 0.559 175.393 174.900 -0.110 0.000 0.979 41 G CA 0.301 45.366 45.100 -0.058 0.000 0.641 41 G HN 0.597 nan 8.290 nan 0.000 0.530 42 A N 0.499 123.234 122.820 -0.141 0.000 2.460 42 A HA 0.657 4.967 4.320 -0.018 0.000 0.258 42 A C 2.117 179.513 177.584 -0.312 0.000 1.300 42 A CA 1.394 53.327 52.037 -0.174 0.000 0.913 42 A CB -0.244 18.683 19.000 -0.121 0.000 1.031 42 A HN 1.458 nan 8.150 nan 0.000 0.512 43 G N 0.977 109.451 108.800 -0.543 0.000 2.653 43 G HA2 -0.168 3.781 3.960 -0.018 0.000 0.212 43 G HA3 -0.168 3.781 3.960 -0.018 0.000 0.212 43 G C 1.191 175.682 174.900 -0.682 0.000 1.138 43 G CA 0.916 45.303 45.100 -1.189 0.000 0.782 43 G HN 0.837 nan 8.290 nan 0.000 0.535 44 E N 0.776 120.761 120.200 -0.359 0.000 2.077 44 E HA -0.161 4.179 4.350 -0.018 0.000 0.193 44 E C 2.026 178.537 176.600 -0.148 0.000 0.989 44 E CA 0.637 56.919 56.400 -0.197 0.000 0.800 44 E CB -0.297 29.323 29.700 -0.133 0.000 0.746 44 E HN 0.415 nan 8.360 nan 0.000 0.452 45 R N 1.154 121.563 120.500 -0.152 0.000 2.319 45 R HA 0.171 4.500 4.340 -0.018 0.000 0.204 45 R C -0.218 176.030 176.300 -0.087 0.000 0.954 45 R CA -0.085 55.954 56.100 -0.101 0.000 1.066 45 R CB 0.355 30.601 30.300 -0.090 0.000 0.991 45 R HN -0.002 nan 8.270 nan 0.000 0.486 46 V N 1.972 121.822 119.914 -0.107 0.000 2.432 46 V HA 0.040 4.149 4.120 -0.018 0.000 0.271 46 V C 1.084 177.180 176.094 0.002 0.000 1.046 46 V CA -0.134 62.143 62.300 -0.038 0.000 0.945 46 V CB 1.447 33.284 31.823 0.024 0.000 0.992 46 V HN 0.144 nan 8.190 nan 0.000 0.471 47 V N 1.666 121.581 119.914 0.001 0.000 3.502 47 V HA 0.733 4.842 4.120 -0.018 0.000 0.288 47 V C 0.592 176.694 176.094 0.013 0.000 1.461 47 V CA 0.582 62.888 62.300 0.010 0.000 1.029 47 V CB 0.342 32.165 31.823 -0.000 0.000 0.843 47 V HN 0.874 nan 8.190 nan 0.000 0.438 48 G N 0.154 108.953 108.800 -0.002 0.000 2.720 48 G HA2 0.660 4.609 3.960 -0.018 0.000 0.295 48 G HA3 0.660 4.609 3.960 -0.018 0.000 0.295 48 G C -1.427 173.434 174.900 -0.065 0.000 1.437 48 G CA 0.046 45.133 45.100 -0.021 0.000 0.886 48 G HN 1.154 nan 8.290 nan 0.000 0.509 49 V N -1.313 118.512 119.914 -0.148 0.000 3.159 49 V HA 0.835 4.944 4.120 -0.018 0.000 0.308 49 V C -0.575 175.393 176.094 -0.211 0.000 1.190 49 V CA -0.990 61.188 62.300 -0.204 0.000 1.037 49 V CB 1.991 33.636 31.823 -0.297 0.000 1.060 49 V HN 0.969 nan 8.190 nan 0.000 0.437 50 D N 0.355 120.692 120.400 -0.104 0.000 2.411 50 D HA 0.138 4.767 4.640 -0.018 0.000 0.251 50 D C 0.773 177.118 176.300 0.075 0.000 1.201 50 D CA 0.122 54.132 54.000 0.015 0.000 0.996 50 D CB 1.786 42.638 40.800 0.088 0.000 1.101 50 D HN 0.865 nan 8.370 nan 0.000 0.504 51 E N -0.727 119.591 120.200 0.197 0.000 2.160 51 E HA -0.215 4.124 4.350 -0.018 0.000 0.195 51 E C 1.658 178.423 176.600 0.276 0.000 0.991 51 E CA 1.798 58.364 56.400 0.277 0.000 0.810 51 E CB -0.136 29.718 29.700 0.258 0.000 0.742 51 E HN 0.673 nan 8.360 nan 0.000 0.466 52 T N -1.942 112.782 114.554 0.283 0.000 3.113 52 T HA -0.009 4.330 4.350 -0.018 0.000 0.263 52 T C 0.782 175.615 174.700 0.221 0.000 1.143 52 T CA 0.427 62.708 62.100 0.302 0.000 1.090 52 T CB -0.172 68.964 68.868 0.448 0.000 0.922 52 T HN -0.131 nan 8.240 nan 0.000 0.521 53 T N 3.021 117.667 114.554 0.154 0.000 2.737 53 T HA 0.409 4.748 4.350 -0.018 0.000 0.296 53 T C 0.885 175.676 174.700 0.153 0.000 0.922 53 T CA -0.056 62.096 62.100 0.087 0.000 1.079 53 T CB 0.931 69.758 68.868 -0.068 0.000 0.892 53 T HN 0.513 nan 8.240 nan 0.000 0.514 54 S N 2.437 118.227 115.700 0.150 0.000 2.893 54 S HA 0.292 4.751 4.470 -0.018 0.000 0.258 54 S C -0.478 174.235 174.600 0.188 0.000 1.034 54 S CA -0.569 57.731 58.200 0.166 0.000 1.167 54 S CB 0.108 63.404 63.200 0.160 0.000 1.137 54 S HN 0.617 nan 8.310 nan 0.000 0.650 55 Y N 1.180 121.459 120.300 -0.036 0.000 2.521 55 Y HA 0.572 5.113 4.550 -0.016 0.000 0.332 55 Y C -3.169 172.607 175.900 -0.207 0.000 1.121 55 Y CA -1.571 56.476 58.100 -0.087 0.000 1.037 55 Y CB 1.722 40.158 38.460 -0.039 0.000 1.330 55 Y HN -0.022 nan 8.280 nan 0.000 0.452 56 P HA 0.220 nan 4.420 nan 0.000 0.273 56 P C -2.325 174.582 177.300 -0.654 0.000 1.250 56 P CA -0.993 61.444 63.100 -1.104 0.000 0.793 56 P CB 0.558 31.761 31.700 -0.828 0.000 1.011 57 P HA -0.197 nan 4.420 nan 0.000 0.218 57 P C 1.131 178.339 177.300 -0.153 0.000 1.148 57 P CA 1.439 64.399 63.100 -0.232 0.000 0.822 57 P CB -0.354 31.248 31.700 -0.163 0.000 0.784 58 E N -0.454 119.643 120.200 -0.171 0.000 2.516 58 E HA -0.094 4.245 4.350 -0.018 0.000 0.199 58 E C 0.954 177.526 176.600 -0.046 0.000 1.069 58 E CA 1.392 57.753 56.400 -0.065 0.000 0.876 58 E CB -1.175 28.533 29.700 0.013 0.000 0.843 58 E HN 0.333 nan 8.360 nan 0.000 0.530 59 T N -3.092 111.384 114.554 -0.131 0.000 3.081 59 T HA 0.413 4.752 4.350 -0.018 0.000 0.250 59 T C 1.906 176.661 174.700 0.092 0.000 1.100 59 T CA 0.332 62.395 62.100 -0.061 0.000 1.038 59 T CB 0.394 69.146 68.868 -0.193 0.000 0.962 59 T HN 0.188 nan 8.240 nan 0.000 0.516 60 A N 3.001 125.862 122.820 0.068 0.000 2.015 60 A HA -0.014 4.295 4.320 -0.018 0.000 0.219 60 A C 2.268 179.906 177.584 0.089 0.000 1.163 60 A CA 1.343 53.442 52.037 0.104 0.000 0.646 60 A CB -0.522 18.497 19.000 0.031 0.000 0.806 60 A HN 0.773 nan 8.150 nan 0.000 0.448 61 K N -0.489 119.953 120.400 0.071 0.000 2.459 61 K HA 0.265 4.574 4.320 -0.018 0.000 0.193 61 K C 0.092 176.745 176.600 0.088 0.000 1.030 61 K CA -0.087 56.234 56.287 0.058 0.000 1.026 61 K CB -0.298 32.224 32.500 0.038 0.000 0.809 61 K HN 0.391 nan 8.250 nan 0.000 0.504 62 L N 2.185 123.490 121.223 0.138 0.000 2.418 62 L HA 0.319 4.648 4.340 -0.018 0.000 0.265 62 L C -2.255 174.762 176.870 0.244 0.000 1.143 62 L CA -2.658 52.266 54.840 0.140 0.000 0.809 62 L CB 0.439 42.552 42.059 0.090 0.000 1.124 62 L HN -0.145 nan 8.230 nan 0.000 0.456 63 P HA 0.091 nan 4.420 nan 0.000 0.271 63 P C -0.989 176.449 177.300 0.230 0.000 1.220 63 P CA 0.200 63.406 63.100 0.177 0.000 0.768 63 P CB 0.331 32.085 31.700 0.089 0.000 0.848 64 H N 2.510 121.599 119.070 0.031 0.000 2.533 64 H HA 0.418 4.964 4.556 -0.018 0.000 0.343 64 H C 0.676 176.029 175.328 0.042 0.000 1.160 64 H CA -0.758 55.314 56.048 0.040 0.000 1.218 64 H CB 1.924 31.713 29.762 0.045 0.000 1.566 64 H HN 0.394 nan 8.280 nan 0.000 0.522 65 I N -1.096 119.553 120.570 0.133 0.000 3.326 65 I HA 0.453 4.612 4.170 -0.018 0.000 0.336 65 I C 0.334 176.513 176.117 0.103 0.000 1.543 65 I CA -0.500 60.859 61.300 0.097 0.000 1.013 65 I CB 0.559 38.594 38.000 0.059 0.000 1.468 65 I HN 0.782 nan 8.210 nan 0.000 0.515 66 G N 1.461 110.341 108.800 0.133 0.000 2.733 66 G HA2 -0.303 3.646 3.960 -0.018 0.000 0.686 66 G HA3 -0.303 3.646 3.960 -0.018 0.000 0.686 66 G C -0.627 174.382 174.900 0.180 0.000 1.373 66 G CA -0.540 44.646 45.100 0.142 0.000 0.838 66 G HN 0.453 nan 8.290 nan 0.000 0.588 67 Y N 0.657 120.974 120.300 0.030 0.000 2.861 67 Y HA 0.182 4.722 4.550 -0.017 0.000 0.344 67 Y C 1.949 177.882 175.900 0.055 0.000 1.272 67 Y CA 1.261 59.352 58.100 -0.015 0.000 1.502 67 Y CB 0.266 38.637 38.460 -0.149 0.000 1.333 67 Y HN 0.936 nan 8.280 nan 0.000 0.634 68 W N 3.566 124.598 121.300 -0.447 0.000 2.465 68 W HA 0.006 4.655 4.660 -0.017 0.000 0.268 68 W C 0.917 177.346 176.519 -0.151 0.000 1.242 68 W CA 1.212 58.400 57.345 -0.262 0.000 1.248 68 W CB -0.286 29.035 29.460 -0.232 0.000 1.118 68 W HN 0.451 nan 8.180 nan 0.000 0.587 69 K N 0.290 120.405 120.400 -0.474 0.000 2.393 69 K HA 0.075 4.384 4.320 -0.018 0.000 0.193 69 K C 0.963 177.617 176.600 0.089 0.000 1.026 69 K CA 0.542 56.784 56.287 -0.076 0.000 1.064 69 K CB 0.063 32.507 32.500 -0.092 0.000 0.833 69 K HN 0.322 nan 8.250 nan 0.000 0.521 70 Q N 1.018 120.893 119.800 0.125 0.000 2.155 70 Q HA 0.239 4.569 4.340 -0.018 0.000 0.273 70 Q C -0.625 175.435 176.000 0.099 0.000 0.857 70 Q CA -0.242 55.630 55.803 0.115 0.000 1.116 70 Q CB 0.647 29.459 28.738 0.124 0.000 1.209 70 Q HN 0.167 nan 8.270 nan 0.000 0.460 71 L N 2.106 123.386 121.223 0.096 0.000 2.543 71 L HA 0.010 4.340 4.340 -0.018 0.000 0.285 71 L C 0.510 177.420 176.870 0.066 0.000 1.236 71 L CA 0.395 55.286 54.840 0.085 0.000 0.871 71 L CB 0.214 42.325 42.059 0.087 0.000 1.121 71 L HN 0.193 nan 8.230 nan 0.000 0.501 72 S N -0.390 115.345 115.700 0.058 0.000 2.498 72 S HA 0.271 4.731 4.470 -0.018 0.000 0.317 72 S C 0.772 175.395 174.600 0.038 0.000 1.090 72 S CA -0.303 57.924 58.200 0.046 0.000 1.089 72 S CB 1.788 65.015 63.200 0.045 0.000 0.997 72 S HN 0.711 nan 8.310 nan 0.000 0.470 73 S N 2.642 118.362 115.700 0.033 0.000 2.359 73 S HA -0.208 4.251 4.470 -0.018 0.000 0.224 73 S C 1.501 176.115 174.600 0.023 0.000 1.035 73 S CA 1.068 59.283 58.200 0.026 0.000 1.018 73 S CB -0.734 62.480 63.200 0.023 0.000 0.876 73 S HN 0.769 nan 8.310 nan 0.000 0.448 74 E N 1.794 122.008 120.200 0.023 0.000 2.049 74 E HA -0.135 4.205 4.350 -0.018 0.000 0.198 74 E C 2.416 179.030 176.600 0.023 0.000 1.007 74 E CA 1.475 57.887 56.400 0.021 0.000 0.809 74 E CB -1.205 28.508 29.700 0.021 0.000 0.749 74 E HN 0.680 nan 8.360 nan 0.000 0.450 75 G N 1.344 110.162 108.800 0.029 0.000 2.440 75 G HA2 -0.230 3.719 3.960 -0.018 0.000 0.218 75 G HA3 -0.230 3.719 3.960 -0.018 0.000 0.218 75 G C 1.756 176.673 174.900 0.028 0.000 1.154 75 G CA 0.889 46.008 45.100 0.033 0.000 0.767 75 G HN 0.168 nan 8.290 nan 0.000 0.552 76 I N 0.255 120.840 120.570 0.024 0.000 2.162 76 I HA -0.076 4.083 4.170 -0.018 0.000 0.238 76 I C 2.680 178.804 176.117 0.012 0.000 1.076 76 I CA 0.648 61.957 61.300 0.016 0.000 1.353 76 I CB -0.352 37.657 38.000 0.014 0.000 1.063 76 I HN 0.092 nan 8.210 nan 0.000 0.408 77 L N 0.256 121.486 121.223 0.012 0.000 2.187 77 L HA -0.208 4.121 4.340 -0.018 0.000 0.213 77 L C 2.606 179.482 176.870 0.010 0.000 1.100 77 L CA 1.032 55.878 54.840 0.010 0.000 0.765 77 L CB -0.661 41.404 42.059 0.011 0.000 0.904 77 L HN 0.209 nan 8.230 nan 0.000 0.437 78 S N 0.049 115.756 115.700 0.013 0.000 2.399 78 S HA -0.059 4.400 4.470 -0.018 0.000 0.231 78 S C 1.668 176.275 174.600 0.012 0.000 1.022 78 S CA 0.968 59.176 58.200 0.013 0.000 0.983 78 S CB -0.176 63.035 63.200 0.017 0.000 0.803 78 S HN 0.364 nan 8.310 nan 0.000 0.480 79 L N 1.797 123.027 121.223 0.011 0.000 2.627 79 L HA 0.191 4.520 4.340 -0.018 0.000 0.232 79 L C 0.548 177.420 176.870 0.003 0.000 1.150 79 L CA -0.191 54.655 54.840 0.009 0.000 0.917 79 L CB -0.570 41.495 42.059 0.010 0.000 1.104 79 L HN 0.366 nan 8.230 nan 0.000 0.445 80 R N -0.384 120.118 120.500 0.003 0.000 3.038 80 R HA -0.159 4.171 4.340 -0.018 0.000 0.242 80 R C -2.632 173.665 176.300 -0.005 0.000 0.866 80 R CA -0.045 56.055 56.100 -0.001 0.000 0.601 80 R CB -2.073 28.227 30.300 -0.000 0.000 1.107 80 R HN 0.196 nan 8.270 nan 0.000 0.492 81 P HA 0.099 nan 4.420 nan 0.000 0.290 81 P C -0.195 177.097 177.300 -0.014 0.000 1.276 81 P CA -0.317 62.775 63.100 -0.012 0.000 0.808 81 P CB 1.304 32.996 31.700 -0.014 0.000 0.966 82 D N 0.774 121.164 120.400 -0.017 0.000 2.333 82 D HA 0.021 4.651 4.640 -0.018 0.000 0.208 82 D C -0.200 176.087 176.300 -0.021 0.000 0.984 82 D CA 0.186 54.175 54.000 -0.017 0.000 0.873 82 D CB 0.281 41.070 40.800 -0.018 0.000 0.935 82 D HN 0.158 nan 8.370 nan 0.000 0.521 83 S N -0.285 115.399 115.700 -0.027 0.000 2.540 83 S HA 0.525 4.984 4.470 -0.018 0.000 0.275 83 S C -0.843 173.733 174.600 -0.040 0.000 1.123 83 S CA -0.719 57.461 58.200 -0.033 0.000 0.907 83 S CB 2.815 65.992 63.200 -0.039 0.000 1.081 83 S HN 0.027 nan 8.310 nan 0.000 0.476 84 V N 3.551 123.438 119.914 -0.045 0.000 2.656 84 V HA 0.602 4.711 4.120 -0.018 0.000 0.307 84 V C -0.925 175.121 176.094 -0.081 0.000 1.051 84 V CA -0.562 61.705 62.300 -0.056 0.000 0.893 84 V CB 1.688 33.486 31.823 -0.041 0.000 0.999 84 V HN 0.813 nan 8.190 nan 0.000 0.426 85 I N 3.695 124.194 120.570 -0.117 0.000 2.447 85 I HA 0.748 4.907 4.170 -0.018 0.000 0.287 85 I C -0.147 175.811 176.117 -0.265 0.000 1.023 85 I CA 0.022 61.219 61.300 -0.172 0.000 1.083 85 I CB 2.244 40.137 38.000 -0.179 0.000 1.245 85 I HN 0.671 nan 8.210 nan 0.000 0.434 86 T N 1.852 116.225 114.554 -0.301 0.000 2.711 86 T HA 0.322 4.661 4.350 -0.018 0.000 0.302 86 T C -1.103 173.363 174.700 -0.389 0.000 1.373 86 T CA -0.851 60.986 62.100 -0.439 0.000 1.000 86 T CB 0.997 69.732 68.868 -0.222 0.000 1.483 86 T HN 0.385 nan 8.240 nan 0.000 0.499 87 W N 1.202 122.346 121.300 -0.260 0.000 2.129 87 W HA 0.297 4.948 4.660 -0.015 0.000 0.349 87 W C 1.899 178.343 176.519 -0.124 0.000 1.279 87 W CA -0.598 56.591 57.345 -0.260 0.000 1.306 87 W CB 0.445 29.610 29.460 -0.492 0.000 1.140 87 W HN 0.699 nan 8.180 nan 0.000 0.613 88 Q N 0.691 120.620 119.800 0.214 0.000 2.187 88 Q HA -0.150 4.179 4.340 -0.018 0.000 0.199 88 Q C 1.078 177.162 176.000 0.140 0.000 0.957 88 Q CA 1.000 56.881 55.803 0.129 0.000 0.857 88 Q CB -0.160 28.635 28.738 0.095 0.000 0.929 88 Q HN 0.514 nan 8.270 nan 0.000 0.453 89 D N 0.187 120.686 120.400 0.164 0.000 2.676 89 D HA 0.180 4.810 4.640 -0.018 0.000 0.239 89 D C -0.501 176.002 176.300 0.338 0.000 1.213 89 D CA -0.070 54.050 54.000 0.199 0.000 0.835 89 D CB -0.002 40.900 40.800 0.170 0.000 1.009 89 D HN 0.029 nan 8.370 nan 0.000 0.479 90 A N -0.427 122.579 122.820 0.311 0.000 2.343 90 A HA 0.784 5.093 4.320 -0.018 0.000 0.316 90 A C 0.215 177.942 177.584 0.239 0.000 1.104 90 A CA -0.194 52.100 52.037 0.427 0.000 0.768 90 A CB 1.985 21.227 19.000 0.402 0.000 1.213 90 A HN 0.348 nan 8.150 nan 0.000 0.456 91 G N 0.890 109.815 108.800 0.208 0.000 2.793 91 G HA2 0.681 4.630 3.960 -0.018 0.000 0.248 91 G HA3 0.681 4.630 3.960 -0.018 0.000 0.248 91 G C -3.315 171.648 174.900 0.105 0.000 1.198 91 G CA -0.916 44.262 45.100 0.130 0.000 0.865 91 G HN 0.491 nan 8.290 nan 0.000 0.534 92 P HA 0.136 nan 4.420 nan 0.000 0.269 92 P C 0.533 177.872 177.300 0.064 0.000 1.217 92 P CA 0.189 63.330 63.100 0.068 0.000 0.783 92 P CB 0.669 32.400 31.700 0.053 0.000 0.898 93 Q N 0.717 120.551 119.800 0.058 0.000 2.050 93 Q HA -0.133 4.196 4.340 -0.018 0.000 0.202 93 Q C 1.942 177.966 176.000 0.040 0.000 0.980 93 Q CA 1.434 57.267 55.803 0.050 0.000 0.840 93 Q CB -0.450 28.316 28.738 0.046 0.000 0.898 93 Q HN 0.464 nan 8.270 nan 0.000 0.424 94 I N 0.511 121.103 120.570 0.036 0.000 2.181 94 I HA -0.354 3.806 4.170 -0.018 0.000 0.247 94 I C 2.257 178.392 176.117 0.029 0.000 1.081 94 I CA 1.130 62.448 61.300 0.029 0.000 1.340 94 I CB -0.614 37.402 38.000 0.027 0.000 1.036 94 I HN 0.069 nan 8.210 nan 0.000 0.417 95 V N 1.088 121.023 119.914 0.035 0.000 2.255 95 V HA -0.298 3.811 4.120 -0.018 0.000 0.247 95 V C 2.401 178.513 176.094 0.030 0.000 1.051 95 V CA 1.988 64.308 62.300 0.034 0.000 1.018 95 V CB -0.688 31.161 31.823 0.044 0.000 0.641 95 V HN 0.381 nan 8.190 nan 0.000 0.445 96 L N -0.050 121.194 121.223 0.034 0.000 2.079 96 L HA -0.198 4.132 4.340 -0.018 0.000 0.210 96 L C 2.460 179.343 176.870 0.021 0.000 1.081 96 L CA 1.621 56.478 54.840 0.028 0.000 0.752 96 L CB -0.888 41.192 42.059 0.034 0.000 0.896 96 L HN 0.397 nan 8.230 nan 0.000 0.433 97 D N -0.136 120.277 120.400 0.023 0.000 2.084 97 D HA -0.211 4.418 4.640 -0.018 0.000 0.194 97 D C 2.235 178.544 176.300 0.015 0.000 0.990 97 D CA 1.284 55.295 54.000 0.018 0.000 0.826 97 D CB -0.263 40.549 40.800 0.020 0.000 0.971 97 D HN 0.445 nan 8.370 nan 0.000 0.453 98 Q N 0.309 120.119 119.800 0.016 0.000 2.061 98 Q HA -0.131 4.198 4.340 -0.018 0.000 0.204 98 Q C 2.658 178.665 176.000 0.011 0.000 0.984 98 Q CA 0.839 56.650 55.803 0.013 0.000 0.846 98 Q CB -0.200 28.547 28.738 0.015 0.000 0.902 98 Q HN 0.320 nan 8.270 nan 0.000 0.421 99 L N 0.232 121.462 121.223 0.011 0.000 1.971 99 L HA -0.274 4.055 4.340 -0.018 0.000 0.215 99 L C 2.553 179.425 176.870 0.005 0.000 1.072 99 L CA 1.655 56.499 54.840 0.007 0.000 0.758 99 L CB -0.577 41.486 42.059 0.007 0.000 0.889 99 L HN 0.209 nan 8.230 nan 0.000 0.433 100 R N -0.010 120.493 120.500 0.006 0.000 2.096 100 R HA -0.127 4.202 4.340 -0.018 0.000 0.235 100 R C 2.344 178.647 176.300 0.004 0.000 1.127 100 R CA 1.215 57.318 56.100 0.004 0.000 0.968 100 R CB -0.579 29.724 30.300 0.006 0.000 0.861 100 R HN 0.397 nan 8.270 nan 0.000 0.440 101 A N 1.035 123.859 122.820 0.007 0.000 2.070 101 A HA -0.132 4.178 4.320 -0.018 0.000 0.220 101 A C 1.556 179.143 177.584 0.005 0.000 1.159 101 A CA 1.111 53.151 52.037 0.006 0.000 0.656 101 A CB -0.019 18.986 19.000 0.008 0.000 0.800 101 A HN 0.179 nan 8.150 nan 0.000 0.453 102 Q N -0.602 119.200 119.800 0.004 0.000 2.212 102 Q HA 0.129 4.458 4.340 -0.018 0.000 0.213 102 Q C -0.332 175.668 176.000 0.001 0.000 0.874 102 Q CA 0.189 55.994 55.803 0.003 0.000 0.965 102 Q CB 0.059 28.799 28.738 0.003 0.000 1.074 102 Q HN 0.753 nan 8.270 nan 0.000 0.473 103 K N -1.037 119.364 120.400 0.000 0.000 3.274 103 K HA -0.136 4.173 4.320 -0.018 0.000 0.300 103 K C -0.296 176.302 176.600 -0.004 0.000 1.230 103 K CA 0.420 56.706 56.287 -0.001 0.000 0.884 103 K CB -2.128 30.371 32.500 -0.002 0.000 1.242 103 K HN 0.011 nan 8.250 nan 0.000 0.467 104 V N 2.307 122.219 119.914 -0.003 0.000 2.415 104 V HA -0.005 4.105 4.120 -0.018 0.000 0.267 104 V C 0.950 177.039 176.094 -0.009 0.000 1.042 104 V CA -0.241 62.055 62.300 -0.007 0.000 1.000 104 V CB 0.831 32.651 31.823 -0.006 0.000 1.015 104 V HN 0.281 nan 8.190 nan 0.000 0.478 105 N N 4.524 123.216 118.700 -0.013 0.000 2.417 105 N HA 0.129 4.858 4.740 -0.018 0.000 0.272 105 N C -0.521 174.976 175.510 -0.020 0.000 1.304 105 N CA -0.335 52.706 53.050 -0.015 0.000 0.906 105 N CB 0.547 39.023 38.487 -0.018 0.000 1.135 105 N HN 0.468 nan 8.380 nan 0.000 0.483 106 V N 3.427 123.330 119.914 -0.018 0.000 2.850 106 V HA 0.521 4.630 4.120 -0.018 0.000 0.315 106 V C -0.041 176.036 176.094 -0.028 0.000 1.064 106 V CA -0.720 61.566 62.300 -0.024 0.000 0.979 106 V CB 1.960 33.774 31.823 -0.015 0.000 1.039 106 V HN 0.349 nan 8.190 nan 0.000 0.452 107 V N 1.583 121.472 119.914 -0.043 0.000 2.567 107 V HA 0.435 4.544 4.120 -0.018 0.000 0.298 107 V C -0.280 175.778 176.094 -0.059 0.000 1.047 107 V CA -0.273 62.000 62.300 -0.045 0.000 0.880 107 V CB 1.901 33.690 31.823 -0.057 0.000 1.009 107 V HN 0.960 nan 8.190 nan 0.000 0.429 108 T N 5.611 120.147 114.554 -0.029 0.000 2.895 108 T HA 0.864 5.203 4.350 -0.018 0.000 0.283 108 T C -1.105 173.608 174.700 0.020 0.000 1.014 108 T CA -0.265 61.828 62.100 -0.012 0.000 1.037 108 T CB 1.029 69.911 68.868 0.022 0.000 1.006 108 T HN 0.340 nan 8.240 nan 0.000 0.468 109 L N 5.228 126.498 121.223 0.079 0.000 2.401 109 L HA 0.518 4.847 4.340 -0.018 0.000 0.266 109 L C -2.453 174.580 176.870 0.271 0.000 0.991 109 L CA -2.106 52.832 54.840 0.164 0.000 0.818 109 L CB 2.083 44.245 42.059 0.170 0.000 1.321 109 L HN 0.453 nan 8.230 nan 0.000 0.413 110 P HA 0.212 nan 4.420 nan 0.000 0.267 110 P C -0.035 177.247 177.300 -0.030 0.000 1.209 110 P CA -0.117 63.020 63.100 0.062 0.000 0.763 110 P CB 0.893 32.608 31.700 0.026 0.000 0.816 111 R N 3.253 123.619 120.500 -0.223 0.000 2.146 111 R HA 0.138 4.468 4.340 -0.018 0.000 0.206 111 R C 0.285 176.338 176.300 -0.411 0.000 1.049 111 R CA 0.786 56.490 56.100 -0.660 0.000 1.029 111 R CB 0.389 30.015 30.300 -1.123 0.000 0.949 111 R HN 0.426 nan 8.270 nan 0.000 0.471 112 V N -0.570 119.205 119.914 -0.231 0.000 3.078 112 V HA 0.590 4.699 4.120 -0.018 0.000 0.311 112 V C -2.615 173.430 176.094 -0.083 0.000 1.138 112 V CA -2.172 60.041 62.300 -0.146 0.000 1.007 112 V CB 1.459 33.219 31.823 -0.105 0.000 1.045 112 V HN 0.095 nan 8.190 nan 0.000 0.432 113 P HA 0.335 nan 4.420 nan 0.000 0.268 113 P C -0.177 177.063 177.300 -0.101 0.000 1.205 113 P CA 0.207 63.262 63.100 -0.075 0.000 0.771 113 P CB 0.954 32.619 31.700 -0.057 0.000 0.858 114 A N 2.925 125.678 122.820 -0.112 0.000 2.395 114 A HA 0.496 4.806 4.320 -0.018 0.000 0.286 114 A C 0.753 178.267 177.584 -0.117 0.000 1.193 114 A CA 0.034 51.993 52.037 -0.130 0.000 0.852 114 A CB -0.677 18.246 19.000 -0.129 0.000 1.118 114 A HN 0.700 nan 8.150 nan 0.000 0.524 115 T N 0.034 114.511 114.554 -0.128 0.000 2.896 115 T HA 0.527 4.866 4.350 -0.018 0.000 0.297 115 T C 0.888 175.461 174.700 -0.212 0.000 1.108 115 T CA -0.777 61.238 62.100 -0.141 0.000 1.004 115 T CB 0.855 69.654 68.868 -0.115 0.000 1.159 115 T HN 0.259 nan 8.240 nan 0.000 0.499 116 L N 0.538 121.589 121.223 -0.286 0.000 2.042 116 L HA -0.063 4.266 4.340 -0.018 0.000 0.210 116 L C 2.944 179.384 176.870 -0.717 0.000 1.076 116 L CA 1.869 56.364 54.840 -0.575 0.000 0.749 116 L CB -0.405 41.293 42.059 -0.601 0.000 0.893 116 L HN 0.929 nan 8.230 nan 0.000 0.432 117 E N -0.142 119.840 120.200 -0.364 0.000 2.085 117 E HA -0.326 4.013 4.350 -0.018 0.000 0.194 117 E C 2.153 178.698 176.600 -0.092 0.000 0.994 117 E CA 1.570 57.870 56.400 -0.166 0.000 0.801 117 E CB 0.075 29.738 29.700 -0.062 0.000 0.743 117 E HN 0.319 nan 8.360 nan 0.000 0.453 118 Q N 0.469 120.205 119.800 -0.106 0.000 2.119 118 Q HA -0.142 4.187 4.340 -0.018 0.000 0.201 118 Q C 2.087 178.073 176.000 -0.023 0.000 0.972 118 Q CA 1.820 57.594 55.803 -0.049 0.000 0.847 118 Q CB -0.266 28.433 28.738 -0.066 0.000 0.903 118 Q HN 0.400 nan 8.270 nan 0.000 0.433 119 M N -1.201 118.346 119.600 -0.088 0.000 2.117 119 M HA -0.205 4.264 4.480 -0.018 0.000 0.262 119 M C 1.444 177.825 176.300 0.135 0.000 1.065 119 M CA 1.628 56.922 55.300 -0.010 0.000 1.114 119 M CB -0.221 32.328 32.600 -0.085 0.000 1.361 119 M HN 0.389 nan 8.290 nan 0.000 0.408 120 Y N -0.073 120.238 120.300 0.018 0.000 2.181 120 Y HA -0.209 4.331 4.550 -0.017 0.000 0.288 120 Y C 2.655 178.565 175.900 0.017 0.000 1.146 120 Y CA 0.466 58.575 58.100 0.015 0.000 1.164 120 Y CB -0.463 38.002 38.460 0.008 0.000 0.982 120 Y HN 0.446 nan 8.280 nan 0.000 0.515 121 A N 0.792 123.718 122.820 0.176 0.000 1.902 121 A HA -0.209 4.101 4.320 -0.018 0.000 0.217 121 A C 1.894 179.531 177.584 0.088 0.000 1.181 121 A CA 1.827 53.927 52.037 0.104 0.000 0.623 121 A CB -0.607 18.434 19.000 0.070 0.000 0.818 121 A HN 0.426 nan 8.150 nan 0.000 0.443 122 N N 0.158 118.917 118.700 0.099 0.000 2.142 122 N HA -0.069 4.660 4.740 -0.018 0.000 0.186 122 N C 1.652 177.210 175.510 0.080 0.000 1.023 122 N CA 1.402 54.510 53.050 0.097 0.000 0.852 122 N CB -0.448 38.127 38.487 0.148 0.000 0.998 122 N HN 0.564 nan 8.380 nan 0.000 0.424 123 I N 1.020 121.651 120.570 0.101 0.000 2.208 123 I HA -0.249 3.910 4.170 -0.018 0.000 0.245 123 I C 2.361 178.506 176.117 0.046 0.000 1.097 123 I CA 1.118 62.465 61.300 0.078 0.000 1.363 123 I CB -0.094 37.966 38.000 0.101 0.000 1.051 123 I HN 0.071 nan 8.210 nan 0.000 0.413 124 R N 0.049 120.579 120.500 0.050 0.000 2.075 124 R HA -0.183 4.146 4.340 -0.018 0.000 0.232 124 R C 2.351 178.662 176.300 0.019 0.000 1.126 124 R CA 1.226 57.342 56.100 0.027 0.000 0.963 124 R CB -0.312 30.005 30.300 0.030 0.000 0.858 124 R HN 0.408 nan 8.270 nan 0.000 0.435 125 Q N 0.806 120.621 119.800 0.026 0.000 2.050 125 Q HA -0.176 4.153 4.340 -0.018 0.000 0.202 125 Q C 2.104 178.104 176.000 -0.000 0.000 0.980 125 Q CA 1.409 57.220 55.803 0.014 0.000 0.840 125 Q CB -0.017 28.734 28.738 0.021 0.000 0.898 125 Q HN 0.349 nan 8.270 nan 0.000 0.424 126 L N 0.066 121.288 121.223 -0.001 0.000 1.989 126 L HA -0.213 4.116 4.340 -0.018 0.000 0.211 126 L C 2.590 179.449 176.870 -0.019 0.000 1.071 126 L CA 1.204 56.033 54.840 -0.019 0.000 0.749 126 L CB -0.672 41.376 42.059 -0.019 0.000 0.890 126 L HN 0.311 nan 8.230 nan 0.000 0.431 127 A N -0.280 122.535 122.820 -0.009 0.000 1.986 127 A HA -0.286 4.023 4.320 -0.018 0.000 0.220 127 A C 2.346 179.920 177.584 -0.016 0.000 1.171 127 A CA 2.175 54.205 52.037 -0.013 0.000 0.640 127 A CB -0.449 18.546 19.000 -0.007 0.000 0.811 127 A HN 0.367 nan 8.150 nan 0.000 0.451 128 K N -1.048 119.345 120.400 -0.012 0.000 1.991 128 K HA -0.100 4.209 4.320 -0.018 0.000 0.207 128 K C 2.058 178.647 176.600 -0.018 0.000 1.045 128 K CA 1.757 58.037 56.287 -0.013 0.000 0.937 128 K CB -0.386 32.110 32.500 -0.007 0.000 0.720 128 K HN 0.404 nan 8.250 nan 0.000 0.438 129 T N 1.770 116.311 114.554 -0.020 0.000 2.737 129 T HA -0.140 4.200 4.350 -0.018 0.000 0.269 129 T C 1.378 176.059 174.700 -0.032 0.000 1.040 129 T CA 1.285 63.369 62.100 -0.026 0.000 1.142 129 T CB -0.074 68.774 68.868 -0.032 0.000 0.861 129 T HN 0.205 nan 8.240 nan 0.000 0.456 130 L N 0.528 121.730 121.223 -0.034 0.000 2.653 130 L HA 0.241 4.570 4.340 -0.018 0.000 0.231 130 L C 0.431 177.280 176.870 -0.036 0.000 1.153 130 L CA -0.020 54.796 54.840 -0.041 0.000 0.933 130 L CB -0.549 41.481 42.059 -0.049 0.000 1.175 130 L HN 0.258 nan 8.230 nan 0.000 0.473 131 Q N 0.649 120.432 119.800 -0.028 0.000 2.435 131 Q HA -0.171 4.158 4.340 -0.018 0.000 0.312 131 Q C 0.001 175.986 176.000 -0.026 0.000 1.333 131 Q CA 0.687 56.475 55.803 -0.025 0.000 0.883 131 Q CB -1.357 27.366 28.738 -0.025 0.000 1.170 131 Q HN 0.501 nan 8.270 nan 0.000 0.443 132 V N -4.667 115.232 119.914 -0.025 0.000 2.575 132 V HA 0.214 4.323 4.120 -0.018 0.000 0.281 132 V C -1.455 174.627 176.094 -0.020 0.000 1.087 132 V CA -0.834 61.451 62.300 -0.024 0.000 1.193 132 V CB 0.632 32.438 31.823 -0.029 0.000 1.426 132 V HN -0.017 nan 8.190 nan 0.000 0.623 133 P HA -0.207 nan 4.420 nan 0.000 0.214 133 P C 1.339 178.628 177.300 -0.018 0.000 1.163 133 P CA 1.943 65.033 63.100 -0.016 0.000 0.889 133 P CB 0.535 32.226 31.700 -0.015 0.000 0.790 134 E N -0.295 119.894 120.200 -0.018 0.000 2.110 134 E HA -0.199 4.141 4.350 -0.018 0.000 0.193 134 E C 2.280 178.868 176.600 -0.020 0.000 0.988 134 E CA 1.079 57.467 56.400 -0.019 0.000 0.804 134 E CB -0.317 29.372 29.700 -0.018 0.000 0.745 134 E HN 0.310 nan 8.360 nan 0.000 0.458 135 Q N -0.034 119.755 119.800 -0.017 0.000 2.119 135 Q HA -0.074 4.255 4.340 -0.018 0.000 0.201 135 Q C 2.212 178.204 176.000 -0.013 0.000 0.972 135 Q CA 1.487 57.281 55.803 -0.014 0.000 0.847 135 Q CB -0.582 28.148 28.738 -0.013 0.000 0.903 135 Q HN 0.361 nan 8.270 nan 0.000 0.433 136 G N 0.282 109.073 108.800 -0.014 0.000 2.418 136 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.217 136 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.217 136 G C 0.830 175.713 174.900 -0.029 0.000 1.158 136 G CA 1.003 46.096 45.100 -0.012 0.000 0.771 136 G HN 0.290 nan 8.290 nan 0.000 0.545 137 D N 0.556 120.935 120.400 -0.035 0.000 2.144 137 D HA 0.042 4.672 4.640 -0.018 0.000 0.199 137 D C 2.770 179.032 176.300 -0.064 0.000 0.984 137 D CA 1.217 55.184 54.000 -0.055 0.000 0.834 137 D CB -0.171 40.603 40.800 -0.044 0.000 0.955 137 D HN 0.294 nan 8.370 nan 0.000 0.465 138 A N 0.051 122.845 122.820 -0.043 0.000 1.969 138 A HA -0.105 4.204 4.320 -0.018 0.000 0.218 138 A C 1.990 179.551 177.584 -0.039 0.000 1.169 138 A CA 0.820 52.835 52.037 -0.038 0.000 0.635 138 A CB -0.586 18.401 19.000 -0.023 0.000 0.810 138 A HN 0.269 nan 8.150 nan 0.000 0.445 139 L N -0.082 121.122 121.223 -0.031 0.000 2.027 139 L HA -0.082 4.247 4.340 -0.018 0.000 0.206 139 L C 2.395 179.235 176.870 -0.051 0.000 1.074 139 L CA 1.839 56.669 54.840 -0.016 0.000 0.745 139 L CB -0.660 41.404 42.059 0.010 0.000 0.898 139 L HN 0.149 nan 8.230 nan 0.000 0.433 140 V N -0.522 119.323 119.914 -0.115 0.000 2.287 140 V HA -0.330 3.779 4.120 -0.018 0.000 0.248 140 V C 2.489 178.411 176.094 -0.286 0.000 1.053 140 V CA 2.272 64.393 62.300 -0.298 0.000 1.027 140 V CB -1.150 30.423 31.823 -0.416 0.000 0.646 140 V HN 0.550 nan 8.190 nan 0.000 0.447 141 T N 0.810 115.255 114.554 -0.182 0.000 2.635 141 T HA -0.309 4.030 4.350 -0.018 0.000 0.267 141 T C 1.898 176.550 174.700 -0.080 0.000 1.040 141 T CA 2.203 64.227 62.100 -0.127 0.000 1.156 141 T CB -0.400 68.418 68.868 -0.083 0.000 0.863 141 T HN 0.816 nan 8.240 nan 0.000 0.430 142 Q N 0.558 120.327 119.800 -0.052 0.000 2.124 142 Q HA -0.024 4.306 4.340 -0.018 0.000 0.202 142 Q C 2.308 178.305 176.000 -0.005 0.000 0.977 142 Q CA 1.340 57.130 55.803 -0.021 0.000 0.850 142 Q CB -0.668 28.066 28.738 -0.007 0.000 0.901 142 Q HN 0.459 nan 8.270 nan 0.000 0.429 143 I N 1.626 122.199 120.570 0.004 0.000 2.142 143 I HA -0.265 3.894 4.170 -0.018 0.000 0.240 143 I C 2.356 178.516 176.117 0.073 0.000 1.078 143 I CA 1.569 62.903 61.300 0.057 0.000 1.343 143 I CB -0.421 37.655 38.000 0.126 0.000 1.046 143 I HN 0.322 nan 8.210 nan 0.000 0.405 144 N N 0.718 119.451 118.700 0.054 0.000 2.104 144 N HA -0.295 4.435 4.740 -0.018 0.000 0.190 144 N C 1.909 177.440 175.510 0.036 0.000 1.024 144 N CA 1.564 54.666 53.050 0.086 0.000 0.853 144 N CB -0.127 38.355 38.487 -0.009 0.000 1.008 144 N HN 0.291 nan 8.380 nan 0.000 0.424 145 Q N -0.332 119.469 119.800 0.002 0.000 2.096 145 Q HA -0.150 4.179 4.340 -0.018 0.000 0.204 145 Q C 1.807 177.805 176.000 -0.004 0.000 0.982 145 Q CA 1.159 56.959 55.803 -0.006 0.000 0.850 145 Q CB 0.081 28.810 28.738 -0.015 0.000 0.901 145 Q HN 0.360 nan 8.270 nan 0.000 0.422 146 R N 0.028 120.529 120.500 0.002 0.000 2.073 146 R HA -0.046 4.283 4.340 -0.018 0.000 0.229 146 R C 2.410 178.703 176.300 -0.011 0.000 1.120 146 R CA 0.828 56.925 56.100 -0.005 0.000 0.967 146 R CB -0.558 29.744 30.300 0.004 0.000 0.862 146 R HN 0.363 nan 8.270 nan 0.000 0.436 147 L N 0.714 121.943 121.223 0.010 0.000 2.083 147 L HA -0.152 4.177 4.340 -0.018 0.000 0.209 147 L C 2.571 179.435 176.870 -0.011 0.000 1.083 147 L CA 1.312 56.156 54.840 0.007 0.000 0.752 147 L CB -0.421 41.665 42.059 0.045 0.000 0.899 147 L HN 0.285 nan 8.230 nan 0.000 0.433 148 E N 0.354 120.553 120.200 -0.003 0.000 2.106 148 E HA -0.258 4.081 4.350 -0.018 0.000 0.192 148 E C 2.282 178.858 176.600 -0.041 0.000 0.984 148 E CA 0.797 57.189 56.400 -0.014 0.000 0.806 148 E CB 0.172 29.870 29.700 -0.004 0.000 0.750 148 E HN 0.204 nan 8.360 nan 0.000 0.458 149 R N 0.026 120.498 120.500 -0.046 0.000 2.083 149 R HA -0.134 4.195 4.340 -0.018 0.000 0.237 149 R C 2.216 178.448 176.300 -0.113 0.000 1.137 149 R CA 1.569 57.630 56.100 -0.065 0.000 0.951 149 R CB -0.444 29.823 30.300 -0.055 0.000 0.851 149 R HN 0.081 nan 8.270 nan 0.000 0.434 150 V N 0.754 120.584 119.914 -0.140 0.000 2.407 150 V HA -0.258 3.851 4.120 -0.018 0.000 0.248 150 V C 2.285 178.247 176.094 -0.220 0.000 1.055 150 V CA 1.674 63.817 62.300 -0.261 0.000 1.049 150 V CB -0.559 31.126 31.823 -0.231 0.000 0.662 150 V HN 0.363 nan 8.190 nan 0.000 0.455 151 Q N 0.201 119.931 119.800 -0.116 0.000 2.061 151 Q HA -0.242 4.088 4.340 -0.018 0.000 0.204 151 Q C 2.315 178.262 176.000 -0.087 0.000 0.984 151 Q CA 1.925 57.681 55.803 -0.078 0.000 0.846 151 Q CB -0.538 28.175 28.738 -0.042 0.000 0.902 151 Q HN 0.749 nan 8.270 nan 0.000 0.421 152 Q N 0.103 119.853 119.800 -0.083 0.000 2.084 152 Q HA -0.110 4.220 4.340 -0.018 0.000 0.202 152 Q C 1.869 177.811 176.000 -0.098 0.000 0.978 152 Q CA 1.196 56.954 55.803 -0.075 0.000 0.844 152 Q CB -0.246 28.456 28.738 -0.060 0.000 0.898 152 Q HN 0.509 nan 8.270 nan 0.000 0.426 153 N N -0.097 118.524 118.700 -0.130 0.000 2.120 153 N HA -0.135 4.594 4.740 -0.018 0.000 0.188 153 N C 1.828 177.247 175.510 -0.151 0.000 1.024 153 N CA 0.963 53.928 53.050 -0.142 0.000 0.852 153 N CB 0.082 38.448 38.487 -0.202 0.000 1.003 153 N HN -0.018 nan 8.380 nan 0.000 0.424 154 V N 1.558 121.371 119.914 -0.168 0.000 2.287 154 V HA -0.260 3.849 4.120 -0.018 0.000 0.248 154 V C 2.349 178.308 176.094 -0.225 0.000 1.053 154 V CA 1.987 64.183 62.300 -0.174 0.000 1.027 154 V CB -0.845 30.924 31.823 -0.088 0.000 0.646 154 V HN 0.361 nan 8.190 nan 0.000 0.447 155 A N -0.184 122.553 122.820 -0.139 0.000 2.024 155 A HA -0.098 4.212 4.320 -0.018 0.000 0.220 155 A C 2.306 179.817 177.584 -0.123 0.000 1.164 155 A CA 1.870 53.841 52.037 -0.109 0.000 0.643 155 A CB -0.613 18.344 19.000 -0.071 0.000 0.806 155 A HN 0.612 nan 8.150 nan 0.000 0.451 156 A N -0.813 121.924 122.820 -0.138 0.000 2.168 156 A HA 0.062 4.372 4.320 -0.018 0.000 0.215 156 A C 1.116 178.599 177.584 -0.168 0.000 1.152 156 A CA 0.510 52.473 52.037 -0.123 0.000 0.716 156 A CB -0.105 18.835 19.000 -0.099 0.000 0.794 156 A HN 0.323 nan 8.150 nan 0.000 0.465 157 K N 0.224 120.450 120.400 -0.291 0.000 2.168 157 K HA 0.259 4.568 4.320 -0.018 0.000 0.258 157 K C 0.090 176.575 176.600 -0.193 0.000 1.010 157 K CA -0.085 55.963 56.287 -0.399 0.000 0.929 157 K CB 0.728 32.621 32.500 -1.012 0.000 0.998 157 K HN 0.280 nan 8.250 nan 0.000 0.479 158 K N -1.036 119.314 120.400 -0.083 0.000 2.537 158 K HA 0.412 4.721 4.320 -0.018 0.000 0.206 158 K C -0.360 176.295 176.600 0.092 0.000 1.041 158 K CA -0.482 55.809 56.287 0.007 0.000 1.090 158 K CB 0.746 33.255 32.500 0.016 0.000 0.833 158 K HN 0.400 nan 8.250 nan 0.000 0.493 159 A N 1.575 124.509 122.820 0.191 0.000 2.398 159 A HA 0.564 4.873 4.320 -0.018 0.000 0.301 159 A C -2.204 175.624 177.584 0.407 0.000 1.041 159 A CA -1.227 50.996 52.037 0.309 0.000 0.711 159 A CB 1.439 20.690 19.000 0.420 0.000 1.240 159 A HN 0.054 nan 8.150 nan 0.000 0.420 160 P HA 0.059 nan 4.420 nan 0.000 0.220 160 P C 0.033 177.481 177.300 0.247 0.000 1.152 160 P CA 0.800 64.046 63.100 0.243 0.000 0.812 160 P CB -0.165 31.613 31.700 0.130 0.000 0.792 161 V N -0.375 119.614 119.914 0.126 0.000 3.683 161 V HA -0.190 3.919 4.120 -0.018 0.000 0.493 161 V C -0.048 176.032 176.094 -0.023 0.000 0.682 161 V CA 0.553 62.830 62.300 -0.039 0.000 2.008 161 V CB -1.565 30.070 31.823 -0.313 0.000 2.427 161 V HN 0.275 nan 8.190 nan 0.000 0.505 162 K N 4.178 124.565 120.400 -0.022 0.000 2.285 162 K HA 0.796 5.105 4.320 -0.018 0.000 0.286 162 K C 0.284 176.872 176.600 -0.021 0.000 1.072 162 K CA 0.809 57.093 56.287 -0.004 0.000 0.913 162 K CB 1.687 34.194 32.500 0.011 0.000 1.067 162 K HN 1.014 nan 8.250 nan 0.000 0.479 163 A N 2.863 125.676 122.820 -0.011 0.000 2.435 163 A HA 0.898 5.207 4.320 -0.018 0.000 0.296 163 A C -1.193 176.400 177.584 0.016 0.000 1.147 163 A CA -0.803 51.229 52.037 -0.008 0.000 0.775 163 A CB 1.485 20.471 19.000 -0.024 0.000 1.340 163 A HN 0.704 nan 8.150 nan 0.000 0.427 164 M N 0.360 119.979 119.600 0.031 0.000 2.520 164 M HA 0.704 5.174 4.480 -0.018 0.000 0.283 164 M C -2.381 173.983 176.300 0.107 0.000 1.237 164 M CA -0.572 54.749 55.300 0.036 0.000 0.885 164 M CB 2.015 34.608 32.600 -0.012 0.000 1.727 164 M HN 0.803 nan 8.290 nan 0.000 0.468 165 F N 4.716 124.638 119.950 -0.048 0.000 2.518 165 F HA 0.710 5.226 4.527 -0.017 0.000 0.323 165 F C -1.892 173.914 175.800 0.010 0.000 1.129 165 F CA -0.720 57.275 58.000 -0.009 0.000 0.920 165 F CB 1.160 40.165 39.000 0.009 0.000 1.160 165 F HN 0.451 nan 8.300 nan 0.000 0.440 166 I N 7.227 127.309 120.570 -0.813 0.000 2.404 166 I HA 0.449 4.608 4.170 -0.018 0.000 0.293 166 I C -1.333 174.269 176.117 -0.857 0.000 0.992 166 I CA -1.058 59.873 61.300 -0.615 0.000 1.149 166 I CB 1.894 39.710 38.000 -0.306 0.000 1.315 166 I HN 0.534 nan 8.210 nan 0.000 0.446 167 L N 5.068 126.000 121.223 -0.485 0.000 2.370 167 L HA 0.612 4.942 4.340 -0.018 0.000 0.266 167 L C -0.814 175.956 176.870 -0.166 0.000 1.002 167 L CA 0.128 54.786 54.840 -0.304 0.000 0.818 167 L CB 2.295 44.293 42.059 -0.102 0.000 1.325 167 L HN 0.476 nan 8.230 nan 0.000 0.418 168 S N 3.449 119.076 115.700 -0.123 0.000 2.669 168 S HA 0.900 5.359 4.470 -0.018 0.000 0.315 168 S C -0.833 173.710 174.600 -0.095 0.000 1.106 168 S CA -0.339 57.801 58.200 -0.101 0.000 1.107 168 S CB 1.234 64.388 63.200 -0.077 0.000 0.990 168 S HN 0.900 nan 8.310 nan 0.000 0.471 169 A N 1.743 124.486 122.820 -0.129 0.000 2.398 169 A HA 0.822 5.131 4.320 -0.018 0.000 0.301 169 A C 0.557 178.035 177.584 -0.177 0.000 1.041 169 A CA -0.277 51.678 52.037 -0.136 0.000 0.711 169 A CB 0.778 19.689 19.000 -0.148 0.000 1.240 169 A HN 1.646 nan 8.150 nan 0.000 0.420 170 G N 1.157 109.847 108.800 -0.184 0.000 2.351 170 G HA2 0.218 4.167 3.960 -0.018 0.000 0.297 170 G HA3 0.218 4.167 3.960 -0.018 0.000 0.297 170 G C 1.572 176.371 174.900 -0.169 0.000 1.054 170 G CA 1.126 46.088 45.100 -0.230 0.000 1.123 170 G HN 2.845 nan 8.290 nan 0.000 0.512 171 G N -1.344 107.383 108.800 -0.121 0.000 2.200 171 G HA2 -0.051 3.898 3.960 -0.018 0.000 0.268 171 G HA3 -0.051 3.898 3.960 -0.018 0.000 0.268 171 G C 0.941 175.787 174.900 -0.090 0.000 0.986 171 G CA 1.598 46.641 45.100 -0.094 0.000 0.677 171 G HN 2.305 nan 8.290 nan 0.000 0.532 172 S N -0.202 115.436 115.700 -0.103 0.000 2.603 172 S HA 0.737 5.197 4.470 -0.018 0.000 0.268 172 S C 0.991 175.547 174.600 -0.074 0.000 1.317 172 S CA 0.634 58.780 58.200 -0.091 0.000 1.012 172 S CB 1.000 64.135 63.200 -0.110 0.000 0.926 172 S HN 1.773 nan 8.310 nan 0.000 0.539 173 A N 3.357 126.142 122.820 -0.059 0.000 2.332 173 A HA 0.576 4.885 4.320 -0.018 0.000 0.258 173 A C -2.508 175.044 177.584 -0.053 0.000 1.087 173 A CA -1.494 50.513 52.037 -0.050 0.000 0.802 173 A CB -0.744 18.233 19.000 -0.037 0.000 1.042 173 A HN 0.708 nan 8.150 nan 0.000 0.489 174 P HA 0.137 nan 4.420 nan 0.000 0.264 174 P C -0.785 176.489 177.300 -0.043 0.000 1.193 174 P CA 0.567 63.627 63.100 -0.067 0.000 0.763 174 P CB 0.352 32.008 31.700 -0.074 0.000 0.810 175 Q N 1.038 120.819 119.800 -0.032 0.000 2.389 175 Q HA 0.465 4.794 4.340 -0.018 0.000 0.277 175 Q C -1.074 174.966 176.000 0.067 0.000 1.082 175 Q CA -1.173 54.661 55.803 0.052 0.000 0.810 175 Q CB 2.453 31.283 28.738 0.154 0.000 1.374 175 Q HN 0.120 nan 8.270 nan 0.000 0.422 176 V N 1.324 121.205 119.914 -0.055 0.000 2.465 176 V HA 0.395 4.504 4.120 -0.018 0.000 0.279 176 V C 0.021 176.076 176.094 -0.066 0.000 1.045 176 V CA -0.509 61.684 62.300 -0.180 0.000 0.938 176 V CB 1.244 32.657 31.823 -0.683 0.000 0.986 176 V HN 0.853 nan 8.190 nan 0.000 0.467 177 A N 4.175 126.889 122.820 -0.177 0.000 2.404 177 A HA 0.682 4.991 4.320 -0.018 0.000 0.273 177 A C 0.658 178.017 177.584 -0.376 0.000 1.144 177 A CA 0.448 52.145 52.037 -0.568 0.000 0.806 177 A CB 0.078 19.026 19.000 -0.087 0.000 1.080 177 A HN 1.058 nan 8.150 nan 0.000 0.509 178 G N 1.415 109.887 108.800 -0.547 0.000 2.938 178 G HA2 0.506 4.455 3.960 -0.018 0.000 0.258 178 G HA3 0.506 4.455 3.960 -0.018 0.000 0.258 178 G C -0.493 174.172 174.900 -0.392 0.000 1.356 178 G CA -0.988 43.696 45.100 -0.693 0.000 1.052 178 G HN 0.743 nan 8.290 nan 0.000 0.550 179 K N -0.165 120.040 120.400 -0.324 0.000 2.489 179 K HA 0.338 4.648 4.320 -0.018 0.000 0.278 179 K C 1.143 177.664 176.600 -0.133 0.000 1.000 179 K CA 1.260 57.441 56.287 -0.178 0.000 1.012 179 K CB 0.626 33.049 32.500 -0.129 0.000 0.903 179 K HN 1.083 nan 8.250 nan 0.000 0.485 180 G N 1.375 110.114 108.800 -0.102 0.000 2.241 180 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.244 180 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.244 180 G C 0.225 175.085 174.900 -0.068 0.000 0.998 180 G CA 0.308 45.363 45.100 -0.074 0.000 0.621 180 G HN 0.740 nan 8.290 nan 0.000 0.519 181 S N -0.060 115.587 115.700 -0.089 0.000 2.593 181 S HA 0.569 5.028 4.470 -0.018 0.000 0.269 181 S C 1.540 176.116 174.600 -0.041 0.000 1.334 181 S CA 0.125 58.300 58.200 -0.041 0.000 1.015 181 S CB 2.015 65.116 63.200 -0.164 0.000 0.912 181 S HN 0.807 nan 8.310 nan 0.000 0.541 182 V N 2.180 122.099 119.914 0.008 0.000 2.427 182 V HA -0.117 3.992 4.120 -0.018 0.000 0.248 182 V C 2.928 178.978 176.094 -0.074 0.000 1.051 182 V CA 2.154 64.431 62.300 -0.038 0.000 1.048 182 V CB -1.749 30.064 31.823 -0.017 0.000 0.666 182 V HN 1.027 nan 8.190 nan 0.000 0.456 183 A N -0.058 122.720 122.820 -0.070 0.000 1.883 183 A HA -0.324 3.986 4.320 -0.018 0.000 0.217 183 A C 2.231 179.719 177.584 -0.160 0.000 1.186 183 A CA 2.074 53.974 52.037 -0.228 0.000 0.624 183 A CB -0.730 18.100 19.000 -0.282 0.000 0.822 183 A HN 0.618 nan 8.150 nan 0.000 0.444 184 D N 0.039 120.373 120.400 -0.111 0.000 2.144 184 D HA -0.111 4.518 4.640 -0.018 0.000 0.199 184 D C 2.078 178.331 176.300 -0.079 0.000 0.984 184 D CA 1.422 55.366 54.000 -0.094 0.000 0.834 184 D CB -0.099 40.630 40.800 -0.119 0.000 0.955 184 D HN 0.341 nan 8.370 nan 0.000 0.465 185 A N 0.979 123.749 122.820 -0.083 0.000 1.877 185 A HA -0.119 4.190 4.320 -0.018 0.000 0.216 185 A C 2.509 180.056 177.584 -0.062 0.000 1.186 185 A CA 1.025 53.018 52.037 -0.073 0.000 0.620 185 A CB -0.731 18.219 19.000 -0.084 0.000 0.822 185 A HN 0.338 nan 8.150 nan 0.000 0.443 186 I N -0.504 120.020 120.570 -0.077 0.000 2.226 186 I HA -0.254 3.905 4.170 -0.018 0.000 0.245 186 I C 2.451 178.544 176.117 -0.040 0.000 1.100 186 I CA 1.072 62.332 61.300 -0.067 0.000 1.374 186 I CB -0.304 37.633 38.000 -0.105 0.000 1.057 186 I HN 0.303 nan 8.210 nan 0.000 0.413 187 L N -0.012 121.179 121.223 -0.055 0.000 2.042 187 L HA -0.237 4.093 4.340 -0.018 0.000 0.210 187 L C 2.687 179.573 176.870 0.026 0.000 1.076 187 L CA 1.437 56.268 54.840 -0.015 0.000 0.749 187 L CB -0.361 41.686 42.059 -0.020 0.000 0.893 187 L HN 0.236 nan 8.230 nan 0.000 0.432 188 S N -0.151 115.555 115.700 0.009 0.000 2.368 188 S HA -0.117 4.342 4.470 -0.018 0.000 0.224 188 S C 1.908 176.535 174.600 0.045 0.000 1.029 188 S CA 1.008 59.224 58.200 0.027 0.000 0.988 188 S CB -0.250 62.949 63.200 -0.001 0.000 0.838 188 S HN 0.302 nan 8.310 nan 0.000 0.462 189 L N 1.120 122.357 121.223 0.024 0.000 2.131 189 L HA -0.077 4.252 4.340 -0.018 0.000 0.210 189 L C 2.558 179.471 176.870 0.071 0.000 1.092 189 L CA 1.063 55.919 54.840 0.027 0.000 0.759 189 L CB -0.554 41.505 42.059 0.001 0.000 0.903 189 L HN 0.330 nan 8.230 nan 0.000 0.435 190 A N -0.736 122.152 122.820 0.114 0.000 2.206 190 A HA 0.224 4.533 4.320 -0.018 0.000 0.211 190 A C 1.819 179.646 177.584 0.404 0.000 1.158 190 A CA 0.986 53.160 52.037 0.229 0.000 0.761 190 A CB -0.342 18.773 19.000 0.192 0.000 0.801 190 A HN 0.544 nan 8.150 nan 0.000 0.473 191 G N -2.503 106.471 108.800 0.291 0.000 2.201 191 G HA2 0.144 4.093 3.960 -0.018 0.000 0.212 191 G HA3 0.144 4.093 3.960 -0.018 0.000 0.212 191 G C 0.419 175.560 174.900 0.402 0.000 0.994 191 G CA 0.167 45.486 45.100 0.365 0.000 0.644 191 G HN 1.502 nan 8.290 nan 0.000 0.508 192 A N 0.097 123.068 122.820 0.252 0.000 2.286 192 A HA 0.711 5.021 4.320 -0.018 0.000 0.286 192 A C 0.167 177.805 177.584 0.090 0.000 1.097 192 A CA -0.098 52.018 52.037 0.132 0.000 0.821 192 A CB 0.501 19.511 19.000 0.018 0.000 1.076 192 A HN 0.379 nan 8.150 nan 0.000 0.490 193 E N 1.006 121.245 120.200 0.065 0.000 2.134 193 E HA 0.128 4.467 4.350 -0.018 0.000 0.278 193 E C -0.673 175.941 176.600 0.024 0.000 0.959 193 E CA -0.317 56.110 56.400 0.045 0.000 0.783 193 E CB 1.107 30.836 29.700 0.049 0.000 1.095 193 E HN 0.713 nan 8.360 nan 0.000 0.399 194 N N 2.539 121.246 118.700 0.011 0.000 2.442 194 N HA -0.004 4.726 4.740 -0.018 0.000 0.265 194 N C 1.108 176.623 175.510 0.008 0.000 1.138 194 N CA -0.348 52.702 53.050 0.000 0.000 0.956 194 N CB 0.816 39.286 38.487 -0.027 0.000 1.067 194 N HN 0.318 nan 8.380 nan 0.000 0.474 195 V N 1.642 121.569 119.914 0.022 0.000 3.217 195 V HA 0.202 4.311 4.120 -0.018 0.000 0.264 195 V C 0.804 176.942 176.094 0.073 0.000 1.135 195 V CA 0.377 62.704 62.300 0.045 0.000 1.142 195 V CB -0.815 31.042 31.823 0.056 0.000 0.754 195 V HN 0.578 nan 8.190 nan 0.000 0.484 196 A N 1.289 124.141 122.820 0.053 0.000 2.320 196 A HA 0.588 4.898 4.320 -0.018 0.000 0.287 196 A C 1.037 178.616 177.584 -0.009 0.000 1.181 196 A CA 0.371 52.472 52.037 0.107 0.000 0.831 196 A CB 0.534 19.572 19.000 0.062 0.000 1.102 196 A HN 0.677 nan 8.150 nan 0.000 0.513 197 T N -0.557 114.029 114.554 0.054 0.000 3.044 197 T HA 0.209 4.548 4.350 -0.018 0.000 0.260 197 T C 0.561 175.243 174.700 -0.030 0.000 1.019 197 T CA 0.423 62.514 62.100 -0.014 0.000 0.921 197 T CB -0.850 68.035 68.868 0.028 0.000 1.053 197 T HN 0.888 nan 8.240 nan 0.000 0.533 198 H N 0.651 119.758 119.070 0.062 0.000 2.639 198 H HA 0.589 5.134 4.556 -0.018 0.000 0.373 198 H C 0.038 175.381 175.328 0.024 0.000 1.372 198 H CA -0.759 55.321 56.048 0.053 0.000 1.448 198 H CB 0.390 30.212 29.762 0.100 0.000 1.544 198 H HN -0.077 nan 8.280 nan 0.000 0.615 199 Q N 1.671 121.520 119.800 0.083 0.000 2.243 199 Q HA 0.139 4.468 4.340 -0.018 0.000 0.252 199 Q C 0.174 176.230 176.000 0.092 0.000 0.909 199 Q CA -0.462 55.350 55.803 0.014 0.000 0.922 199 Q CB 1.633 30.402 28.738 0.052 0.000 1.215 199 Q HN 0.736 nan 8.270 nan 0.000 0.427 200 Q N 0.123 119.904 119.800 -0.032 0.000 1.669 200 Q HA -0.308 4.021 4.340 -0.018 0.000 0.383 200 Q C -0.638 175.382 176.000 0.034 0.000 0.879 200 Q CA 1.611 57.425 55.803 0.018 0.000 0.787 200 Q CB -1.279 27.549 28.738 0.150 0.000 3.896 200 Q HN 0.681 nan 8.270 nan 0.000 0.687 201 Y N 0.950 121.377 120.300 0.212 0.000 2.341 201 Y HA 0.558 5.097 4.550 -0.018 0.000 0.337 201 Y C 0.429 176.416 175.900 0.145 0.000 1.014 201 Y CA -0.157 58.075 58.100 0.220 0.000 1.111 201 Y CB 1.597 40.132 38.460 0.124 0.000 1.194 201 Y HN 0.146 nan 8.280 nan 0.000 0.462 202 K N 1.224 121.728 120.400 0.174 0.000 2.527 202 K HA 0.444 4.754 4.320 -0.018 0.000 0.260 202 K C -1.129 175.507 176.600 0.060 0.000 0.937 202 K CA -0.906 55.391 56.287 0.016 0.000 0.826 202 K CB 2.251 34.628 32.500 -0.206 0.000 1.359 202 K HN 0.461 nan 8.250 nan 0.000 0.434 203 S N 1.685 117.428 115.700 0.072 0.000 2.505 203 S HA 0.236 4.695 4.470 -0.018 0.000 0.276 203 S C -0.920 173.791 174.600 0.186 0.000 1.274 203 S CA -0.263 57.990 58.200 0.089 0.000 1.053 203 S CB -0.009 63.210 63.200 0.033 0.000 0.919 203 S HN 0.245 nan 8.310 nan 0.000 0.490 204 Y N 2.149 122.397 120.300 -0.087 0.000 2.342 204 Y HA 0.349 4.889 4.550 -0.018 0.000 0.334 204 Y C 1.081 176.939 175.900 -0.069 0.000 1.067 204 Y CA -1.401 56.649 58.100 -0.083 0.000 1.128 204 Y CB 1.060 39.479 38.460 -0.070 0.000 1.200 204 Y HN 0.707 nan 8.280 nan 0.000 0.464 205 S N 1.198 116.906 115.700 0.014 0.000 2.634 205 S HA 0.483 4.942 4.470 -0.018 0.000 0.261 205 S C 1.306 175.906 174.600 0.000 0.000 1.271 205 S CA -0.261 57.929 58.200 -0.016 0.000 0.985 205 S CB 1.085 64.253 63.200 -0.054 0.000 0.968 205 S HN 0.808 nan 8.310 nan 0.000 0.568 206 A N 1.411 124.212 122.820 -0.030 0.000 1.865 206 A HA -0.162 4.148 4.320 -0.018 0.000 0.217 206 A C 2.271 179.847 177.584 -0.012 0.000 1.191 206 A CA 1.721 53.733 52.037 -0.041 0.000 0.623 206 A CB -1.176 17.772 19.000 -0.087 0.000 0.826 206 A HN 0.954 nan 8.150 nan 0.000 0.444 207 E N 0.454 120.641 120.200 -0.021 0.000 2.085 207 E HA -0.160 4.179 4.350 -0.018 0.000 0.194 207 E C 2.054 178.645 176.600 -0.016 0.000 0.994 207 E CA 1.616 58.008 56.400 -0.014 0.000 0.801 207 E CB -1.071 28.613 29.700 -0.027 0.000 0.743 207 E HN 0.464 nan 8.360 nan 0.000 0.453 208 S N 1.124 116.793 115.700 -0.053 0.000 2.382 208 S HA -0.090 4.370 4.470 -0.018 0.000 0.228 208 S C 1.901 176.550 174.600 0.081 0.000 1.027 208 S CA 0.936 59.067 58.200 -0.116 0.000 0.991 208 S CB -0.310 62.648 63.200 -0.404 0.000 0.823 208 S HN 0.147 nan 8.310 nan 0.000 0.469 209 L N 1.598 122.933 121.223 0.187 0.000 2.093 209 L HA 0.085 4.414 4.340 -0.018 0.000 0.208 209 L C 1.823 178.771 176.870 0.130 0.000 1.085 209 L CA 1.472 56.454 54.840 0.236 0.000 0.755 209 L CB -0.413 41.727 42.059 0.134 0.000 0.904 209 L HN 0.292 nan 8.230 nan 0.000 0.435 210 I N -0.996 119.623 120.570 0.083 0.000 2.353 210 I HA -0.206 3.954 4.170 -0.018 0.000 0.248 210 I C 2.501 178.655 176.117 0.062 0.000 1.119 210 I CA 0.910 62.251 61.300 0.069 0.000 1.417 210 I CB -0.528 37.510 38.000 0.062 0.000 1.078 210 I HN 0.291 nan 8.210 nan 0.000 0.421 211 A N 0.898 123.749 122.820 0.051 0.000 1.933 211 A HA -0.148 4.161 4.320 -0.018 0.000 0.218 211 A C 2.555 180.178 177.584 0.065 0.000 1.175 211 A CA 1.745 53.805 52.037 0.038 0.000 0.628 211 A CB -0.738 18.265 19.000 0.005 0.000 0.814 211 A HN 0.411 nan 8.150 nan 0.000 0.444 212 A N -0.505 122.382 122.820 0.112 0.000 1.933 212 A HA -0.108 4.202 4.320 -0.018 0.000 0.218 212 A C 1.216 178.854 177.584 0.091 0.000 1.175 212 A CA 1.600 53.721 52.037 0.141 0.000 0.628 212 A CB -0.607 18.534 19.000 0.235 0.000 0.814 212 A HN 0.908 nan 8.150 nan 0.000 0.444 213 N N -1.198 117.550 118.700 0.079 0.000 2.714 213 N HA -0.103 4.626 4.740 -0.018 0.000 0.253 213 N C -2.482 173.058 175.510 0.049 0.000 1.024 213 N CA 0.829 53.914 53.050 0.059 0.000 0.726 213 N CB -0.993 37.523 38.487 0.047 0.000 0.908 213 N HN 0.449 nan 8.380 nan 0.000 0.542 214 P HA 0.123 nan 4.420 nan 0.000 0.278 214 P C 0.053 177.367 177.300 0.024 0.000 1.238 214 P CA -0.034 63.086 63.100 0.033 0.000 0.794 214 P CB 0.847 32.565 31.700 0.030 0.000 0.955 215 E N 0.296 120.498 120.200 0.003 0.000 2.230 215 E HA 0.079 4.419 4.350 -0.018 0.000 0.192 215 E C 0.121 176.705 176.600 -0.028 0.000 0.987 215 E CA 0.573 56.965 56.400 -0.013 0.000 0.841 215 E CB 0.263 29.943 29.700 -0.034 0.000 0.783 215 E HN 0.214 nan 8.360 nan 0.000 0.481 216 V N 1.522 121.416 119.914 -0.033 0.000 2.841 216 V HA 0.376 4.485 4.120 -0.018 0.000 0.310 216 V C -0.683 175.409 176.094 -0.004 0.000 1.090 216 V CA -0.704 61.572 62.300 -0.040 0.000 0.930 216 V CB 2.314 34.078 31.823 -0.098 0.000 1.014 216 V HN 0.043 nan 8.190 nan 0.000 0.425 217 I N 3.590 124.170 120.570 0.017 0.000 2.465 217 I HA 0.548 4.707 4.170 -0.018 0.000 0.291 217 I C -0.883 175.268 176.117 0.057 0.000 1.014 217 I CA -0.927 60.397 61.300 0.039 0.000 1.093 217 I CB 2.269 40.301 38.000 0.055 0.000 1.267 217 I HN 0.264 nan 8.210 nan 0.000 0.431 218 V N 6.771 126.749 119.914 0.106 0.000 2.398 218 V HA 0.523 4.632 4.120 -0.018 0.000 0.286 218 V C 0.075 176.285 176.094 0.194 0.000 1.026 218 V CA -0.550 61.867 62.300 0.194 0.000 0.868 218 V CB 1.723 33.730 31.823 0.307 0.000 0.982 218 V HN 0.561 nan 8.190 nan 0.000 0.443 219 V N 1.742 121.740 119.914 0.140 0.000 3.164 219 V HA 0.876 4.985 4.120 -0.018 0.000 0.313 219 V C 0.105 176.306 176.094 0.177 0.000 1.188 219 V CA -0.524 61.797 62.300 0.035 0.000 1.058 219 V CB 2.062 33.883 31.823 -0.003 0.000 1.110 219 V HN 0.851 nan 8.190 nan 0.000 0.453 220 T N -1.440 113.191 114.554 0.129 0.000 2.902 220 T HA 0.399 4.738 4.350 -0.018 0.000 0.280 220 T C 1.019 175.771 174.700 0.087 0.000 0.992 220 T CA 0.253 62.447 62.100 0.156 0.000 1.015 220 T CB 1.189 70.148 68.868 0.152 0.000 1.044 220 T HN 0.869 nan 8.240 nan 0.000 0.520 221 S N 1.021 116.767 115.700 0.077 0.000 2.382 221 S HA -0.144 4.315 4.470 -0.018 0.000 0.228 221 S C 2.071 176.695 174.600 0.041 0.000 1.027 221 S CA 1.012 59.242 58.200 0.051 0.000 0.991 221 S CB -0.494 62.732 63.200 0.043 0.000 0.823 221 S HN 0.738 nan 8.310 nan 0.000 0.469 222 Q N 0.995 120.821 119.800 0.044 0.000 2.181 222 Q HA 0.057 4.386 4.340 -0.018 0.000 0.205 222 Q C 2.047 178.059 176.000 0.021 0.000 0.980 222 Q CA 1.187 57.009 55.803 0.031 0.000 0.862 222 Q CB -0.442 28.316 28.738 0.033 0.000 0.905 222 Q HN 0.545 nan 8.270 nan 0.000 0.429 223 M N -0.985 118.629 119.600 0.023 0.000 2.236 223 M HA -0.099 4.371 4.480 -0.018 0.000 0.266 223 M C 1.412 177.725 176.300 0.022 0.000 1.070 223 M CA 0.972 56.279 55.300 0.012 0.000 1.137 223 M CB 0.313 32.913 32.600 -0.000 0.000 1.378 223 M HN 0.098 nan 8.290 nan 0.000 0.426 224 V N -0.572 119.361 119.914 0.031 0.000 2.446 224 V HA -0.137 3.973 4.120 -0.018 0.000 0.244 224 V C 0.398 176.509 176.094 0.027 0.000 1.039 224 V CA 0.940 63.261 62.300 0.035 0.000 1.045 224 V CB -0.774 31.070 31.823 0.035 0.000 0.681 224 V HN 0.603 nan 8.190 nan 0.000 0.459 225 D N 0.315 120.730 120.400 0.024 0.000 3.126 225 D HA -0.050 4.580 4.640 -0.018 0.000 0.197 225 D C 0.949 177.259 176.300 0.017 0.000 1.254 225 D CA 1.478 55.489 54.000 0.019 0.000 0.785 225 D CB -1.024 39.786 40.800 0.016 0.000 0.861 225 D HN 0.692 nan 8.370 nan 0.000 0.392 226 G N 2.533 111.342 108.800 0.015 0.000 4.391 226 G HA2 -0.228 3.722 3.960 -0.018 0.000 0.210 226 G HA3 -0.228 3.722 3.960 -0.018 0.000 0.210 226 G C -0.280 174.627 174.900 0.011 0.000 1.547 226 G CA 0.269 45.376 45.100 0.012 0.000 1.103 226 G HN 1.015 nan 8.290 nan 0.000 0.637 227 D N 0.274 120.685 120.400 0.018 0.000 2.879 227 D HA 0.468 5.097 4.640 -0.018 0.000 0.236 227 D C 1.167 177.492 176.300 0.042 0.000 1.171 227 D CA -0.380 53.632 54.000 0.021 0.000 0.868 227 D CB 1.947 42.760 40.800 0.022 0.000 1.598 227 D HN 0.423 nan 8.370 nan 0.000 0.497 228 I N 2.015 122.606 120.570 0.035 0.000 2.502 228 I HA -0.282 3.877 4.170 -0.018 0.000 0.258 228 I C 1.337 177.579 176.117 0.208 0.000 1.172 228 I CA 0.823 62.170 61.300 0.078 0.000 1.430 228 I CB -0.058 37.917 38.000 -0.042 0.000 1.086 228 I HN 0.348 nan 8.210 nan 0.000 0.440 229 N N 1.021 119.824 118.700 0.172 0.000 2.443 229 N HA -0.168 4.562 4.740 -0.018 0.000 0.184 229 N C 1.567 177.159 175.510 0.137 0.000 1.037 229 N CA 0.815 53.992 53.050 0.212 0.000 0.896 229 N CB -0.290 38.278 38.487 0.135 0.000 0.959 229 N HN 0.477 nan 8.380 nan 0.000 0.442 230 R N 0.380 120.939 120.500 0.099 0.000 2.285 230 R HA 0.077 4.406 4.340 -0.018 0.000 0.213 230 R C 1.592 177.918 176.300 0.043 0.000 1.068 230 R CA 0.380 56.512 56.100 0.053 0.000 1.004 230 R CB -0.048 30.275 30.300 0.038 0.000 0.873 230 R HN 0.242 nan 8.270 nan 0.000 0.467 231 L N -0.278 121.000 121.223 0.092 0.000 2.554 231 L HA 0.029 4.359 4.340 -0.018 0.000 0.226 231 L C 1.872 178.687 176.870 -0.091 0.000 1.137 231 L CA 0.413 55.282 54.840 0.047 0.000 0.863 231 L CB -0.155 42.016 42.059 0.185 0.000 0.985 231 L HN 0.049 nan 8.230 nan 0.000 0.451 232 R N 0.168 120.605 120.500 -0.105 0.000 2.241 232 R HA -0.094 4.235 4.340 -0.018 0.000 0.224 232 R C 2.216 178.410 176.300 -0.176 0.000 1.101 232 R CA 1.316 57.284 56.100 -0.219 0.000 0.995 232 R CB -0.151 30.067 30.300 -0.137 0.000 0.870 232 R HN 0.408 nan 8.270 nan 0.000 0.463 233 S N -0.128 115.503 115.700 -0.114 0.000 2.603 233 S HA 0.114 4.573 4.470 -0.018 0.000 0.220 233 S C 0.750 175.286 174.600 -0.107 0.000 0.967 233 S CA -0.059 58.081 58.200 -0.099 0.000 0.920 233 S CB -0.008 63.153 63.200 -0.066 0.000 0.773 233 S HN 0.101 nan 8.310 nan 0.000 0.529 234 I N 2.837 123.330 120.570 -0.128 0.000 2.337 234 I HA 0.325 4.484 4.170 -0.018 0.000 0.291 234 I C 0.730 176.762 176.117 -0.142 0.000 1.046 234 I CA -0.676 60.553 61.300 -0.118 0.000 1.324 234 I CB 0.807 38.741 38.000 -0.110 0.000 1.409 234 I HN 0.209 nan 8.210 nan 0.000 0.494 235 A N 5.213 127.967 122.820 -0.110 0.000 2.573 235 A HA 0.286 4.595 4.320 -0.018 0.000 0.250 235 A C 1.477 178.987 177.584 -0.122 0.000 1.049 235 A CA 0.843 52.811 52.037 -0.114 0.000 0.767 235 A CB -0.581 18.377 19.000 -0.070 0.000 0.965 235 A HN 1.255 nan 8.150 nan 0.000 0.514 236 G N 2.108 110.796 108.800 -0.187 0.000 2.212 236 G HA2 -0.358 3.591 3.960 -0.018 0.000 0.266 236 G HA3 -0.358 3.591 3.960 -0.018 0.000 0.266 236 G C 1.029 175.825 174.900 -0.173 0.000 0.978 236 G CA 0.716 45.706 45.100 -0.182 0.000 0.632 236 G HN 1.155 nan 8.290 nan 0.000 0.537 237 I N 1.537 121.979 120.570 -0.213 0.000 2.208 237 I HA -0.171 3.988 4.170 -0.018 0.000 0.245 237 I C 2.981 178.888 176.117 -0.350 0.000 1.097 237 I CA 2.692 63.867 61.300 -0.208 0.000 1.363 237 I CB -0.126 37.744 38.000 -0.217 0.000 1.051 237 I HN 0.465 nan 8.210 nan 0.000 0.413 238 T N -3.585 110.560 114.554 -0.681 0.000 3.072 238 T HA -0.164 4.176 4.350 -0.018 0.000 0.266 238 T C 1.375 175.989 174.700 -0.143 0.000 1.127 238 T CA 1.071 62.577 62.100 -0.991 0.000 1.107 238 T CB -0.704 67.599 68.868 -0.942 0.000 0.910 238 T HN 0.554 nan 8.240 nan 0.000 0.513 239 H N 1.284 120.244 119.070 -0.183 0.000 2.549 239 H HA 0.211 4.756 4.556 -0.018 0.000 0.279 239 H C 0.702 176.038 175.328 0.013 0.000 1.018 239 H CA -0.134 55.883 56.048 -0.051 0.000 1.175 239 H CB 0.439 30.169 29.762 -0.054 0.000 1.485 239 H HN 0.504 nan 8.280 nan 0.000 0.543 240 T N -2.532 112.115 114.554 0.156 0.000 2.918 240 T HA 0.418 4.757 4.350 -0.018 0.000 0.283 240 T C 1.583 176.377 174.700 0.156 0.000 1.001 240 T CA -0.248 61.934 62.100 0.137 0.000 1.041 240 T CB 2.049 70.991 68.868 0.123 0.000 1.028 240 T HN 0.156 nan 8.240 nan 0.000 0.511 241 A N 1.648 124.530 122.820 0.103 0.000 1.940 241 A HA 0.157 4.466 4.320 -0.018 0.000 0.219 241 A C 2.610 180.245 177.584 0.084 0.000 1.176 241 A CA 1.800 53.885 52.037 0.079 0.000 0.631 241 A CB -1.504 17.523 19.000 0.046 0.000 0.814 241 A HN 1.265 nan 8.150 nan 0.000 0.446 242 A N -1.175 121.701 122.820 0.094 0.000 1.908 242 A HA -0.202 4.107 4.320 -0.018 0.000 0.218 242 A C 2.113 179.762 177.584 0.107 0.000 1.181 242 A CA 1.451 53.533 52.037 0.076 0.000 0.627 242 A CB -0.846 18.202 19.000 0.079 0.000 0.818 242 A HN 0.866 nan 8.150 nan 0.000 0.445 243 W N 0.977 122.277 121.300 -0.001 0.000 2.378 243 W HA -0.135 4.514 4.660 -0.018 0.000 0.313 243 W C 1.805 178.326 176.519 0.003 0.000 1.197 243 W CA 1.924 59.272 57.345 0.004 0.000 1.304 243 W CB -0.330 29.141 29.460 0.019 0.000 1.148 243 W HN 0.344 nan 8.180 nan 0.000 0.494 244 K N 0.029 120.565 120.400 0.227 0.000 2.152 244 K HA -0.176 4.133 4.320 -0.018 0.000 0.206 244 K C 1.257 177.851 176.600 -0.010 0.000 1.048 244 K CA 1.549 57.902 56.287 0.110 0.000 0.933 244 K CB -0.304 32.270 32.500 0.123 0.000 0.721 244 K HN 0.075 nan 8.250 nan 0.000 0.447 245 N N 0.875 119.563 118.700 -0.019 0.000 2.280 245 N HA -0.008 4.721 4.740 -0.018 0.000 0.192 245 N C -0.605 174.849 175.510 -0.094 0.000 1.109 245 N CA 0.239 53.261 53.050 -0.048 0.000 0.855 245 N CB 0.732 39.201 38.487 -0.029 0.000 0.974 245 N HN 0.150 nan 8.380 nan 0.000 0.482 246 Q N -0.042 119.666 119.800 -0.154 0.000 2.478 246 Q HA -0.175 4.154 4.340 -0.018 0.000 0.286 246 Q C -0.584 175.330 176.000 -0.143 0.000 1.299 246 Q CA 0.440 56.117 55.803 -0.210 0.000 0.826 246 Q CB -1.157 27.464 28.738 -0.195 0.000 1.199 246 Q HN 0.261 nan 8.270 nan 0.000 0.451 247 R N 0.819 121.258 120.500 -0.102 0.000 3.752 247 R HA 0.360 4.689 4.340 -0.018 0.000 0.291 247 R C -0.333 175.932 176.300 -0.058 0.000 1.433 247 R CA -0.097 55.954 56.100 -0.082 0.000 1.518 247 R CB 0.314 30.569 30.300 -0.074 0.000 1.413 247 R HN 0.272 nan 8.270 nan 0.000 0.676 248 I N 2.562 123.091 120.570 -0.069 0.000 2.382 248 I HA 0.367 4.526 4.170 -0.018 0.000 0.285 248 I C 0.168 176.271 176.117 -0.025 0.000 1.007 248 I CA -0.651 60.633 61.300 -0.027 0.000 1.142 248 I CB 1.581 39.566 38.000 -0.025 0.000 1.289 248 I HN 0.074 nan 8.210 nan 0.000 0.453 249 I N 5.185 125.755 120.570 -0.000 0.000 2.488 249 I HA 0.348 4.508 4.170 -0.018 0.000 0.299 249 I C 0.204 176.349 176.117 0.047 0.000 0.984 249 I CA -0.222 61.084 61.300 0.010 0.000 1.250 249 I CB 1.905 39.907 38.000 0.003 0.000 1.389 249 I HN 0.452 nan 8.210 nan 0.000 0.488 250 T N 4.861 119.441 114.554 0.043 0.000 2.856 250 T HA 0.642 4.981 4.350 -0.018 0.000 0.283 250 T C -0.582 174.160 174.700 0.070 0.000 1.008 250 T CA -0.446 61.693 62.100 0.066 0.000 0.997 250 T CB 1.960 70.854 68.868 0.044 0.000 0.992 250 T HN 0.229 nan 8.240 nan 0.000 0.454 251 V N 2.156 122.131 119.914 0.102 0.000 2.888 251 V HA 0.356 4.465 4.120 -0.018 0.000 0.309 251 V C -0.576 175.568 176.094 0.084 0.000 1.114 251 V CA -1.100 61.246 62.300 0.077 0.000 0.940 251 V CB 2.305 34.166 31.823 0.063 0.000 1.021 251 V HN 0.846 nan 8.190 nan 0.000 0.426 252 D N 2.346 122.774 120.400 0.047 0.000 2.401 252 D HA 0.023 4.652 4.640 -0.018 0.000 0.254 252 D C 1.031 177.367 176.300 0.061 0.000 1.192 252 D CA 0.470 54.497 54.000 0.045 0.000 0.885 252 D CB 1.509 42.318 40.800 0.014 0.000 1.147 252 D HN 0.702 nan 8.370 nan 0.000 0.478 253 Q N 3.540 123.395 119.800 0.091 0.000 2.152 253 Q HA -0.240 4.090 4.340 -0.018 0.000 0.206 253 Q C 1.101 177.156 176.000 0.092 0.000 0.985 253 Q CA 1.708 57.581 55.803 0.118 0.000 0.863 253 Q CB 0.034 28.841 28.738 0.114 0.000 0.904 253 Q HN 0.604 nan 8.270 nan 0.000 0.422 254 N N -0.711 118.032 118.700 0.071 0.000 2.453 254 N HA -0.096 4.633 4.740 -0.018 0.000 0.183 254 N C 0.676 176.207 175.510 0.034 0.000 1.041 254 N CA 0.214 53.305 53.050 0.067 0.000 0.900 254 N CB 0.190 38.710 38.487 0.055 0.000 0.961 254 N HN 0.221 nan 8.380 nan 0.000 0.443 255 L N 0.691 121.917 121.223 0.006 0.000 2.640 255 L HA 0.206 4.535 4.340 -0.018 0.000 0.230 255 L C 1.328 178.178 176.870 -0.034 0.000 1.123 255 L CA 0.643 55.468 54.840 -0.025 0.000 0.900 255 L CB -0.235 41.795 42.059 -0.048 0.000 1.146 255 L HN 0.299 nan 8.230 nan 0.000 0.484 256 I N -4.922 115.631 120.570 -0.028 0.000 4.240 256 I HA 0.116 4.275 4.170 -0.018 0.000 0.331 256 I C 1.075 177.180 176.117 -0.020 0.000 1.381 256 I CA 0.161 61.403 61.300 -0.098 0.000 1.136 256 I CB 0.295 38.128 38.000 -0.279 0.000 1.137 256 I HN -0.054 nan 8.210 nan 0.000 0.411 257 L N 1.968 123.232 121.223 0.069 0.000 2.640 257 L HA 0.557 4.886 4.340 -0.018 0.000 0.230 257 L C 0.727 177.674 176.870 0.127 0.000 1.123 257 L CA 0.087 55.011 54.840 0.140 0.000 0.900 257 L CB 0.402 42.586 42.059 0.208 0.000 1.146 257 L HN 0.406 nan 8.230 nan 0.000 0.484 258 G N 0.005 108.849 108.800 0.074 0.000 2.698 258 G HA2 0.524 4.473 3.960 -0.018 0.000 0.293 258 G HA3 0.524 4.473 3.960 -0.018 0.000 0.293 258 G C -1.122 173.796 174.900 0.030 0.000 1.437 258 G CA -0.621 44.511 45.100 0.054 0.000 0.852 258 G HN -0.132 nan 8.290 nan 0.000 0.499 259 M N 2.049 121.662 119.600 0.022 0.000 2.152 259 M HA 0.442 4.912 4.480 -0.018 0.000 0.354 259 M C 0.606 176.950 176.300 0.074 0.000 1.173 259 M CA -0.261 55.051 55.300 0.020 0.000 1.110 259 M CB 1.035 33.622 32.600 -0.022 0.000 1.366 259 M HN 0.620 nan 8.290 nan 0.000 0.415 260 G N 2.230 111.069 108.800 0.065 0.000 3.013 260 G HA2 0.584 4.533 3.960 -0.018 0.000 0.278 260 G HA3 0.584 4.533 3.960 -0.018 0.000 0.278 260 G C -2.252 172.691 174.900 0.072 0.000 1.353 260 G CA -1.013 44.137 45.100 0.083 0.000 1.043 260 G HN 0.366 nan 8.290 nan 0.000 0.523 261 P HA -0.062 nan 4.420 nan 0.000 0.229 261 P C 0.844 178.176 177.300 0.053 0.000 1.150 261 P CA 0.711 63.858 63.100 0.079 0.000 0.765 261 P CB 0.323 32.082 31.700 0.098 0.000 0.783 262 R N -0.933 119.582 120.500 0.024 0.000 2.393 262 R HA 0.253 4.583 4.340 -0.018 0.000 0.244 262 R C 2.136 178.430 176.300 -0.010 0.000 0.920 262 R CA -0.302 55.789 56.100 -0.014 0.000 1.076 262 R CB -0.433 29.812 30.300 -0.092 0.000 1.119 262 R HN 0.194 nan 8.270 nan 0.000 0.524 263 I N 0.979 121.555 120.570 0.010 0.000 2.208 263 I HA -0.318 3.841 4.170 -0.018 0.000 0.245 263 I C 2.154 178.276 176.117 0.007 0.000 1.097 263 I CA 1.585 62.889 61.300 0.006 0.000 1.363 263 I CB 0.025 38.035 38.000 0.017 0.000 1.051 263 I HN 0.192 nan 8.210 nan 0.000 0.413 264 A N 0.242 123.073 122.820 0.018 0.000 1.930 264 A HA -0.226 4.083 4.320 -0.018 0.000 0.217 264 A C 1.963 179.553 177.584 0.010 0.000 1.175 264 A CA 1.938 53.985 52.037 0.016 0.000 0.627 264 A CB -0.695 18.318 19.000 0.021 0.000 0.815 264 A HN 0.519 nan 8.150 nan 0.000 0.443 265 D N 0.050 120.452 120.400 0.004 0.000 2.097 265 D HA -0.122 4.508 4.640 -0.018 0.000 0.195 265 D C 2.119 178.421 176.300 0.003 0.000 0.989 265 D CA 1.727 55.728 54.000 0.001 0.000 0.827 265 D CB -0.446 40.346 40.800 -0.013 0.000 0.966 265 D HN 0.263 nan 8.370 nan 0.000 0.456 266 V N 1.296 121.205 119.914 -0.008 0.000 2.343 266 V HA -0.200 3.909 4.120 -0.018 0.000 0.247 266 V C 2.773 178.874 176.094 0.012 0.000 1.051 266 V CA 1.031 63.326 62.300 -0.009 0.000 1.036 266 V CB -0.593 31.212 31.823 -0.030 0.000 0.654 266 V HN 0.032 nan 8.190 nan 0.000 0.451 267 V N 0.195 120.118 119.914 0.016 0.000 2.295 267 V HA -0.281 3.828 4.120 -0.018 0.000 0.246 267 V C 2.453 178.597 176.094 0.084 0.000 1.049 267 V CA 2.265 64.589 62.300 0.041 0.000 1.024 267 V CB -0.703 31.134 31.823 0.024 0.000 0.648 267 V HN 0.629 nan 8.190 nan 0.000 0.447 268 E N -0.129 120.106 120.200 0.057 0.000 2.106 268 E HA -0.187 4.152 4.350 -0.018 0.000 0.192 268 E C 2.384 179.059 176.600 0.124 0.000 0.984 268 E CA 1.409 57.856 56.400 0.078 0.000 0.806 268 E CB -0.274 29.445 29.700 0.033 0.000 0.750 268 E HN 0.537 nan 8.360 nan 0.000 0.458 269 S N 0.772 116.519 115.700 0.079 0.000 2.356 269 S HA -0.146 4.313 4.470 -0.018 0.000 0.223 269 S C 1.992 176.640 174.600 0.080 0.000 1.032 269 S CA 0.787 59.029 58.200 0.068 0.000 1.005 269 S CB -0.140 63.081 63.200 0.035 0.000 0.867 269 S HN 0.177 nan 8.310 nan 0.000 0.449 270 L N 2.124 123.394 121.223 0.078 0.000 2.046 270 L HA -0.061 4.268 4.340 -0.018 0.000 0.208 270 L C 2.419 179.354 176.870 0.108 0.000 1.077 270 L CA 2.339 57.218 54.840 0.066 0.000 0.747 270 L CB -1.127 40.960 42.059 0.046 0.000 0.896 270 L HN 0.559 nan 8.230 nan 0.000 0.432 271 H N -0.542 118.591 119.070 0.105 0.000 2.387 271 H HA -0.237 4.309 4.556 -0.018 0.000 0.299 271 H C 2.068 177.537 175.328 0.235 0.000 1.099 271 H CA 2.119 58.299 56.048 0.221 0.000 1.315 271 H CB 0.158 30.034 29.762 0.190 0.000 1.380 271 H HN 0.583 nan 8.280 nan 0.000 0.513 272 Q N 0.182 120.109 119.800 0.212 0.000 2.224 272 Q HA -0.129 4.200 4.340 -0.018 0.000 0.203 272 Q C 2.020 178.049 176.000 0.048 0.000 0.970 272 Q CA 1.254 57.142 55.803 0.142 0.000 0.865 272 Q CB 0.199 29.015 28.738 0.129 0.000 0.922 272 Q HN 0.628 nan 8.270 nan 0.000 0.445 273 Q N -0.485 119.322 119.800 0.011 0.000 2.354 273 Q HA 0.023 4.353 4.340 -0.018 0.000 0.203 273 Q C 1.952 177.870 176.000 -0.137 0.000 0.933 273 Q CA 0.389 56.166 55.803 -0.043 0.000 0.901 273 Q CB 0.355 29.075 28.738 -0.031 0.000 1.007 273 Q HN 0.401 nan 8.270 nan 0.000 0.495 274 L N -1.003 120.088 121.223 -0.220 0.000 2.131 274 L HA -0.010 4.319 4.340 -0.018 0.000 0.206 274 L C 0.753 177.178 176.870 -0.742 0.000 1.087 274 L CA 0.567 55.069 54.840 -0.564 0.000 0.767 274 L CB 0.167 41.735 42.059 -0.818 0.000 0.917 274 L HN 0.297 nan 8.230 nan 0.000 0.441 275 W N 0.868 122.050 121.300 -0.196 0.000 2.319 275 W HA 0.336 4.985 4.660 -0.018 0.000 0.288 275 W C -2.404 174.055 176.519 -0.101 0.000 0.959 275 W CA -2.084 55.169 57.345 -0.153 0.000 1.784 275 W CB -0.022 29.312 29.460 -0.209 0.000 1.848 275 W HN -0.119 nan 8.180 nan 0.000 0.408 276 P HA 0.054 nan 4.420 nan 0.000 0.269 276 P C -0.069 177.269 177.300 0.064 0.000 1.209 276 P CA 0.755 63.882 63.100 0.044 0.000 0.776 276 P CB 0.690 32.391 31.700 0.001 0.000 0.876 277 Q N 0.000 119.832 119.800 0.053 0.000 2.315 277 Q HA 0.000 4.329 4.340 -0.018 0.000 0.214 277 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 277 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 277 Q HN 0.000 nan 8.270 nan 0.000 0.481