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 2z1o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSVIKPDMKI KLRMEGAVNG HPFAIEGVGL GKPFEGKQSM DLKVKEGGPL DATA SEQUENCE PFAYDILTTV FXXXNRVFAK YPENIVDYFK QSFPEGYSWE RSMNYEDGGI DATA SEQUENCE CNATNDITLD GDCYIYEIRF DGVNFPANGP VMQKRTVKWE PSTEKLYVRD DATA SEQUENCE GVLKGDVNMA LSLEGGGHYR CDFKTTYKAK KVVQLPDYHF VDHHIEIKSH DATA SEQUENCE DKDYSNVNLH EHAEAHS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 S N -0.015 115.711 115.700 0.044 0.000 2.608 2 S HA 0.661 5.131 4.470 -0.000 0.000 0.261 2 S C 1.344 175.985 174.600 0.067 0.000 1.314 2 S CA 0.331 58.572 58.200 0.067 0.000 0.992 2 S CB 0.846 64.109 63.200 0.105 0.000 0.935 2 S HN 2.077 nan 8.310 nan 0.000 0.564 3 V N 1.442 121.400 119.914 0.073 0.000 3.235 3 V HA 0.283 4.403 4.120 -0.000 0.000 0.259 3 V C 0.635 176.744 176.094 0.026 0.000 1.133 3 V CA 0.237 62.566 62.300 0.047 0.000 1.128 3 V CB -0.661 31.203 31.823 0.068 0.000 0.757 3 V HN 0.612 nan 8.190 nan 0.000 0.469 4 I N 2.798 123.420 120.570 0.087 0.000 2.301 4 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 4 I C 0.102 176.372 176.117 0.256 0.000 1.046 4 I CA 0.005 61.360 61.300 0.091 0.000 1.282 4 I CB 0.450 38.496 38.000 0.075 0.000 1.409 4 I HN 0.356 nan 8.210 nan 0.000 0.484 5 K N 7.346 127.858 120.400 0.187 0.000 2.203 5 K HA 0.423 4.743 4.320 -0.000 0.000 0.251 5 K C -1.890 174.899 176.600 0.316 0.000 0.944 5 K CA -1.600 54.826 56.287 0.231 0.000 0.829 5 K CB 1.547 34.105 32.500 0.097 0.000 1.125 5 K HN 0.058 nan 8.250 nan 0.000 0.430 6 P HA -0.214 nan 4.420 nan 0.000 0.218 6 P C -0.548 176.900 177.300 0.245 0.000 1.154 6 P CA 1.609 64.895 63.100 0.311 0.000 0.872 6 P CB 0.229 32.017 31.700 0.146 0.000 0.790 7 D N -0.865 119.638 120.400 0.172 0.000 2.593 7 D HA 0.383 5.023 4.640 -0.000 0.000 0.251 7 D C 0.116 176.493 176.300 0.130 0.000 1.140 7 D CA -0.055 54.034 54.000 0.149 0.000 0.855 7 D CB 1.524 42.383 40.800 0.099 0.000 1.267 7 D HN 0.010 nan 8.370 nan 0.000 0.532 8 M N 0.886 120.595 119.600 0.182 0.000 2.691 8 M HA 0.408 4.888 4.480 -0.000 0.000 0.293 8 M C -0.239 176.169 176.300 0.180 0.000 1.259 8 M CA -0.826 54.557 55.300 0.139 0.000 0.827 8 M CB 3.016 35.692 32.600 0.126 0.000 1.753 8 M HN -0.120 nan 8.290 nan 0.000 0.465 9 K N 0.804 121.265 120.400 0.102 0.000 2.211 9 K HA 0.840 5.160 4.320 -0.000 0.000 0.237 9 K C -1.263 175.429 176.600 0.153 0.000 1.002 9 K CA -0.691 55.651 56.287 0.093 0.000 0.885 9 K CB 2.044 34.554 32.500 0.017 0.000 1.136 9 K HN 0.500 nan 8.250 nan 0.000 0.448 10 I N 1.205 121.813 120.570 0.062 0.000 2.647 10 I HA 0.358 4.528 4.170 -0.000 0.000 0.295 10 I C -0.774 175.268 176.117 -0.124 0.000 1.078 10 I CA -0.943 60.340 61.300 -0.028 0.000 1.048 10 I CB 2.031 39.990 38.000 -0.068 0.000 1.239 10 I HN 0.330 nan 8.210 nan 0.000 0.421 11 K N 6.769 127.040 120.400 -0.216 0.000 2.513 11 K HA 0.706 5.026 4.320 -0.000 0.000 0.251 11 K C -2.170 174.319 176.600 -0.185 0.000 0.939 11 K CA -0.484 55.718 56.287 -0.141 0.000 0.793 11 K CB 2.341 34.803 32.500 -0.063 0.000 1.241 11 K HN 0.619 nan 8.250 nan 0.000 0.431 12 L N 0.276 121.454 121.223 -0.075 0.000 2.469 12 L HA 0.764 5.103 4.340 -0.000 0.000 0.256 12 L C -1.296 175.643 176.870 0.116 0.000 1.006 12 L CA -0.858 54.015 54.840 0.056 0.000 0.832 12 L CB 1.860 44.027 42.059 0.181 0.000 1.421 12 L HN 0.626 nan 8.230 nan 0.000 0.410 13 R N 1.984 122.586 120.500 0.169 0.000 2.515 13 R HA 0.777 5.117 4.340 -0.000 0.000 0.291 13 R C -1.730 174.678 176.300 0.181 0.000 1.046 13 R CA -0.580 55.610 56.100 0.149 0.000 0.914 13 R CB 1.630 31.985 30.300 0.092 0.000 1.191 13 R HN 0.992 nan 8.270 nan 0.000 0.435 14 M N 3.369 123.103 119.600 0.225 0.000 2.294 14 M HA 0.477 4.957 4.480 -0.000 0.000 0.335 14 M C -1.260 175.068 176.300 0.048 0.000 1.079 14 M CA -0.262 55.147 55.300 0.182 0.000 0.982 14 M CB 1.675 34.475 32.600 0.333 0.000 1.651 14 M HN 0.714 nan 8.290 nan 0.000 0.437 15 E N 2.986 123.151 120.200 -0.058 0.000 2.248 15 E HA 0.788 5.138 4.350 -0.000 0.000 0.267 15 E C -0.613 175.808 176.600 -0.298 0.000 0.877 15 E CA -0.801 55.492 56.400 -0.178 0.000 0.759 15 E CB 2.498 32.141 29.700 -0.095 0.000 1.182 15 E HN 0.956 nan 8.360 nan 0.000 0.418 16 G N 0.646 109.085 108.800 -0.602 0.000 2.490 16 G HA2 0.699 4.659 3.960 -0.000 0.000 0.308 16 G HA3 0.699 4.659 3.960 -0.000 0.000 0.308 16 G C -1.812 172.798 174.900 -0.485 0.000 1.286 16 G CA -0.095 44.705 45.100 -0.501 0.000 0.825 16 G HN 0.609 nan 8.290 nan 0.000 0.479 17 A N -1.498 121.318 122.820 -0.007 0.000 2.604 17 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 17 A C -1.719 176.083 177.584 0.363 0.000 1.067 17 A CA -0.480 51.708 52.037 0.252 0.000 0.683 17 A CB 1.886 20.948 19.000 0.104 0.000 1.281 17 A HN 1.652 nan 8.150 nan 0.000 0.407 18 V N 2.312 122.417 119.914 0.318 0.000 2.525 18 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 18 V C -0.159 176.048 176.094 0.188 0.000 1.034 18 V CA -0.526 61.853 62.300 0.133 0.000 0.863 18 V CB 1.393 32.993 31.823 -0.371 0.000 0.999 18 V HN 1.017 nan 8.190 nan 0.000 0.423 19 N N 3.889 122.688 118.700 0.166 0.000 2.708 19 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 19 N C 1.150 176.675 175.510 0.024 0.000 1.097 19 N CA 1.936 55.067 53.050 0.136 0.000 0.710 19 N CB -1.100 37.515 38.487 0.214 0.000 1.032 19 N HN 1.562 nan 8.380 nan 0.000 0.551 20 G N -1.889 106.904 108.800 -0.012 0.000 2.199 20 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 20 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 20 G C -0.302 174.473 174.900 -0.209 0.000 0.982 20 G CA 0.415 45.434 45.100 -0.136 0.000 0.632 20 G HN 0.653 nan 8.290 nan 0.000 0.529 21 H N 1.893 121.051 119.070 0.146 0.000 2.640 21 H HA 0.355 4.911 4.556 -0.000 0.000 0.297 21 H C -2.150 173.338 175.328 0.267 0.000 1.073 21 H CA -1.184 54.972 56.048 0.181 0.000 1.305 21 H CB 1.633 31.509 29.762 0.190 0.000 1.404 21 H HN 0.281 nan 8.280 nan 0.000 0.459 22 P HA 0.118 nan 4.420 nan 0.000 0.272 22 P C -0.597 176.913 177.300 0.351 0.000 1.223 22 P CA -0.027 63.203 63.100 0.217 0.000 0.784 22 P CB 0.833 32.593 31.700 0.100 0.000 0.923 23 F N -1.375 118.670 119.950 0.159 0.000 2.741 23 F HA 0.811 5.338 4.527 -0.000 0.000 0.313 23 F C -2.131 173.751 175.800 0.136 0.000 1.153 23 F CA -1.400 56.693 58.000 0.155 0.000 0.931 23 F CB 0.836 39.961 39.000 0.208 0.000 1.335 23 F HN 0.530 nan 8.300 nan 0.000 0.460 24 A N 1.781 124.756 122.820 0.257 0.000 2.520 24 A HA 0.858 5.178 4.320 -0.000 0.000 0.298 24 A C -1.769 175.988 177.584 0.288 0.000 1.051 24 A CA -0.694 51.431 52.037 0.146 0.000 0.690 24 A CB 1.405 20.451 19.000 0.076 0.000 1.281 24 A HN 0.858 nan 8.150 nan 0.000 0.402 25 I N 1.072 121.816 120.570 0.290 0.000 2.686 25 I HA 0.430 4.600 4.170 -0.000 0.000 0.295 25 I C -0.499 175.739 176.117 0.202 0.000 1.114 25 I CA -0.373 61.099 61.300 0.287 0.000 1.038 25 I CB 2.551 40.814 38.000 0.438 0.000 1.238 25 I HN 0.749 nan 8.210 nan 0.000 0.420 26 E N 2.805 123.072 120.200 0.112 0.000 2.299 26 E HA 0.793 5.143 4.350 -0.000 0.000 0.265 26 E C -0.625 175.971 176.600 -0.008 0.000 0.911 26 E CA -0.947 55.492 56.400 0.065 0.000 0.789 26 E CB 3.030 32.762 29.700 0.053 0.000 1.246 26 E HN 0.779 nan 8.360 nan 0.000 0.427 27 G N -0.110 108.675 108.800 -0.025 0.000 2.698 27 G HA2 0.546 4.506 3.960 -0.000 0.000 0.293 27 G HA3 0.546 4.506 3.960 -0.000 0.000 0.293 27 G C -1.254 173.609 174.900 -0.062 0.000 1.437 27 G CA -0.625 44.431 45.100 -0.074 0.000 0.852 27 G HN 0.388 nan 8.290 nan 0.000 0.499 28 V N -1.409 118.466 119.914 -0.065 0.000 2.841 28 V HA 1.061 5.181 4.120 -0.000 0.000 0.310 28 V C 0.237 176.291 176.094 -0.066 0.000 1.090 28 V CA 0.092 62.356 62.300 -0.060 0.000 0.930 28 V CB 1.315 33.114 31.823 -0.040 0.000 1.014 28 V HN 1.864 nan 8.190 nan 0.000 0.425 29 G N 2.740 111.500 108.800 -0.067 0.000 2.706 29 G HA2 0.882 4.842 3.960 -0.000 0.000 0.307 29 G HA3 0.882 4.842 3.960 -0.000 0.000 0.307 29 G C -1.708 173.158 174.900 -0.057 0.000 1.307 29 G CA -0.180 44.873 45.100 -0.079 0.000 0.790 29 G HN 1.745 nan 8.290 nan 0.000 0.503 30 L N -3.070 118.098 121.223 -0.092 0.000 2.671 30 L HA 1.028 5.368 4.340 -0.000 0.000 0.259 30 L C -0.018 176.775 176.870 -0.128 0.000 1.021 30 L CA -0.499 54.318 54.840 -0.039 0.000 0.871 30 L CB 1.275 43.326 42.059 -0.013 0.000 1.472 30 L HN 1.682 nan 8.230 nan 0.000 0.410 31 G N -0.110 108.696 108.800 0.011 0.000 2.550 31 G HA2 0.603 4.563 3.960 -0.000 0.000 0.293 31 G HA3 0.603 4.563 3.960 -0.000 0.000 0.293 31 G C -1.918 173.168 174.900 0.310 0.000 1.402 31 G CA -0.970 44.126 45.100 -0.007 0.000 0.784 31 G HN 0.549 nan 8.290 nan 0.000 0.482 32 K N 1.956 122.545 120.400 0.315 0.000 2.478 32 K HA 0.299 4.619 4.320 -0.000 0.000 0.236 32 K C -1.754 175.057 176.600 0.351 0.000 1.021 32 K CA -1.804 54.671 56.287 0.313 0.000 1.010 32 K CB 2.926 35.557 32.500 0.219 0.000 1.331 32 K HN 0.193 nan 8.250 nan 0.000 0.470 33 P HA -0.206 nan 4.420 nan 0.000 0.217 33 P C 0.709 177.915 177.300 -0.156 0.000 1.151 33 P CA 1.500 64.542 63.100 -0.096 0.000 0.849 33 P CB 0.078 31.507 31.700 -0.452 0.000 0.787 34 F N -0.023 120.006 119.950 0.131 0.000 2.615 34 F HA 0.026 4.553 4.527 -0.000 0.000 0.297 34 F C 2.239 178.111 175.800 0.120 0.000 1.124 34 F CA 0.693 58.763 58.000 0.116 0.000 1.451 34 F CB -0.421 38.632 39.000 0.089 0.000 1.103 34 F HN -0.119 nan 8.300 nan 0.000 0.569 35 E N -0.276 120.085 120.200 0.269 0.000 2.452 35 E HA 0.165 4.515 4.350 -0.000 0.000 0.197 35 E C 1.717 178.425 176.600 0.180 0.000 1.022 35 E CA 0.661 57.181 56.400 0.200 0.000 0.890 35 E CB -0.001 29.801 29.700 0.170 0.000 0.918 35 E HN 0.248 nan 8.360 nan 0.000 0.496 36 G N 2.270 111.191 108.800 0.202 0.000 2.246 36 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.273 36 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.273 36 G C -0.104 174.931 174.900 0.225 0.000 1.055 36 G CA 0.703 45.928 45.100 0.208 0.000 0.851 36 G HN 0.179 nan 8.290 nan 0.000 0.500 37 K N -0.298 120.230 120.400 0.213 0.000 2.422 37 K HA 0.685 5.005 4.320 -0.000 0.000 0.251 37 K C 0.028 176.621 176.600 -0.011 0.000 0.933 37 K CA -0.801 55.565 56.287 0.131 0.000 0.798 37 K CB 1.938 34.501 32.500 0.105 0.000 1.238 37 K HN 0.567 nan 8.250 nan 0.000 0.428 38 Q N -0.495 119.225 119.800 -0.134 0.000 2.522 38 Q HA 0.632 4.972 4.340 -0.000 0.000 0.285 38 Q C -1.475 174.331 176.000 -0.322 0.000 0.982 38 Q CA -1.104 54.475 55.803 -0.372 0.000 0.805 38 Q CB 2.063 30.333 28.738 -0.779 0.000 1.457 38 Q HN 0.616 nan 8.270 nan 0.000 0.394 39 S N 0.935 116.404 115.700 -0.385 0.000 2.556 39 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 39 S C -0.654 173.786 174.600 -0.266 0.000 1.135 39 S CA -0.792 57.108 58.200 -0.499 0.000 0.858 39 S CB 1.701 64.354 63.200 -0.912 0.000 1.114 39 S HN 0.970 nan 8.310 nan 0.000 0.468 40 M N 0.186 119.690 119.600 -0.159 0.000 2.603 40 M HA 0.642 5.122 4.480 -0.000 0.000 0.275 40 M C -2.451 173.822 176.300 -0.045 0.000 1.226 40 M CA -0.649 54.598 55.300 -0.088 0.000 0.870 40 M CB 1.998 34.559 32.600 -0.066 0.000 1.716 40 M HN 0.423 nan 8.290 nan 0.000 0.482 41 D N 2.834 123.202 120.400 -0.054 0.000 2.308 41 D HA 0.677 5.317 4.640 -0.000 0.000 0.242 41 D C -1.254 175.001 176.300 -0.075 0.000 1.059 41 D CA -0.151 53.822 54.000 -0.045 0.000 0.830 41 D CB 2.399 43.179 40.800 -0.034 0.000 1.161 41 D HN 0.551 nan 8.370 nan 0.000 0.494 42 L N 1.858 123.031 121.223 -0.084 0.000 2.334 42 L HA 0.491 4.831 4.340 -0.000 0.000 0.276 42 L C 0.112 176.965 176.870 -0.028 0.000 1.014 42 L CA -0.695 54.077 54.840 -0.113 0.000 0.815 42 L CB 2.000 43.934 42.059 -0.208 0.000 1.268 42 L HN 0.043 nan 8.230 nan 0.000 0.428 43 K N 2.030 122.433 120.400 0.005 0.000 2.471 43 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 43 K C -1.322 175.336 176.600 0.096 0.000 0.938 43 K CA -0.655 55.657 56.287 0.043 0.000 0.796 43 K CB 2.161 34.675 32.500 0.022 0.000 1.161 43 K HN 0.326 nan 8.250 nan 0.000 0.425 44 V N 5.677 125.666 119.914 0.125 0.000 2.521 44 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 44 V C 0.845 177.012 176.094 0.121 0.000 1.034 44 V CA 0.088 62.484 62.300 0.161 0.000 1.045 44 V CB 1.121 33.034 31.823 0.150 0.000 0.974 44 V HN 0.798 nan 8.190 nan 0.000 0.480 45 K N 2.941 123.423 120.400 0.136 0.000 2.313 45 K HA 0.308 4.628 4.320 -0.000 0.000 0.197 45 K C 0.338 177.000 176.600 0.104 0.000 1.061 45 K CA 0.479 56.827 56.287 0.101 0.000 0.980 45 K CB 0.766 33.320 32.500 0.090 0.000 0.888 45 K HN 0.730 nan 8.250 nan 0.000 0.502 46 E N -1.009 119.276 120.200 0.142 0.000 2.356 46 E HA 0.435 4.785 4.350 -0.000 0.000 0.275 46 E C -0.322 176.399 176.600 0.202 0.000 0.904 46 E CA -0.321 56.163 56.400 0.141 0.000 0.757 46 E CB 2.133 31.905 29.700 0.119 0.000 1.232 46 E HN 0.174 nan 8.360 nan 0.000 0.442 47 G N 1.355 110.257 108.800 0.171 0.000 2.143 47 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.249 47 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.249 47 G C 0.408 175.378 174.900 0.117 0.000 0.981 47 G CA -0.112 45.106 45.100 0.196 0.000 0.665 47 G HN 0.731 nan 8.290 nan 0.000 0.528 48 G N 0.291 109.140 108.800 0.081 0.000 2.448 48 G HA2 0.689 4.649 3.960 -0.000 0.000 0.285 48 G HA3 0.689 4.649 3.960 -0.000 0.000 0.285 48 G C -1.168 173.737 174.900 0.008 0.000 1.176 48 G CA -0.390 44.726 45.100 0.027 0.000 0.852 48 G HN 0.371 nan 8.290 nan 0.000 0.530 49 P HA 0.238 nan 4.420 nan 0.000 0.281 49 P C -0.002 177.222 177.300 -0.127 0.000 1.252 49 P CA -0.429 62.640 63.100 -0.051 0.000 0.778 49 P CB 1.262 32.938 31.700 -0.040 0.000 0.895 50 L N 5.582 126.668 121.223 -0.227 0.000 2.559 50 L HA 0.013 4.353 4.340 -0.000 0.000 0.274 50 L C -0.927 175.647 176.870 -0.494 0.000 1.205 50 L CA -0.952 53.575 54.840 -0.522 0.000 0.907 50 L CB -0.055 41.444 42.059 -0.934 0.000 1.153 50 L HN 0.335 nan 8.230 nan 0.000 0.490 51 P HA 0.044 nan 4.420 nan 0.000 0.257 51 P C -0.581 176.629 177.300 -0.150 0.000 1.325 51 P CA 0.245 63.225 63.100 -0.199 0.000 0.850 51 P CB -0.062 31.585 31.700 -0.088 0.000 1.324 52 F N -2.015 117.794 119.950 -0.235 0.000 2.620 52 F HA 0.806 5.333 4.527 -0.000 0.000 0.320 52 F C -0.465 175.131 175.800 -0.340 0.000 1.069 52 F CA -2.449 55.373 58.000 -0.297 0.000 0.953 52 F CB 0.408 39.203 39.000 -0.341 0.000 1.322 52 F HN -0.210 nan 8.300 nan 0.000 0.479 53 A N 1.573 124.323 122.820 -0.117 0.000 2.545 53 A HA 0.059 4.379 4.320 -0.000 0.000 0.253 53 A C 0.432 177.944 177.584 -0.121 0.000 1.074 53 A CA -0.074 51.835 52.037 -0.213 0.000 0.760 53 A CB -0.921 17.960 19.000 -0.199 0.000 1.005 53 A HN 0.985 nan 8.150 nan 0.000 0.506 54 Y N 1.842 121.870 120.300 -0.453 0.000 2.315 54 Y HA -0.230 4.319 4.550 -0.000 0.000 0.288 54 Y C 1.684 177.572 175.900 -0.019 0.000 1.154 54 Y CA 2.421 60.348 58.100 -0.288 0.000 1.229 54 Y CB 0.171 38.360 38.460 -0.453 0.000 0.980 54 Y HN 0.799 nan 8.280 nan 0.000 0.540 55 D N 0.425 120.895 120.400 0.116 0.000 2.228 55 D HA -0.224 4.416 4.640 -0.000 0.000 0.203 55 D C 2.097 178.657 176.300 0.434 0.000 0.988 55 D CA 1.815 55.951 54.000 0.227 0.000 0.864 55 D CB -0.493 40.245 40.800 -0.104 0.000 0.928 55 D HN 0.680 nan 8.370 nan 0.000 0.469 56 I N -2.127 118.607 120.570 0.273 0.000 2.756 56 I HA -0.134 4.036 4.170 -0.000 0.000 0.262 56 I C 1.804 178.110 176.117 0.315 0.000 1.225 56 I CA 0.903 62.478 61.300 0.458 0.000 1.472 56 I CB -0.251 37.896 38.000 0.244 0.000 1.094 56 I HN -0.092 nan 8.210 nan 0.000 0.454 57 L N 1.060 122.280 121.223 -0.006 0.000 2.408 57 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 57 L C 2.828 179.616 176.870 -0.137 0.000 1.081 57 L CA 1.019 55.641 54.840 -0.363 0.000 0.840 57 L CB -0.779 40.889 42.059 -0.651 0.000 1.002 57 L HN 0.365 nan 8.230 nan 0.000 0.468 58 T N -2.726 111.985 114.554 0.261 0.000 2.699 58 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 58 T C 1.825 176.705 174.700 0.300 0.000 1.036 58 T CA 1.977 64.343 62.100 0.444 0.000 1.147 58 T CB -0.990 68.213 68.868 0.559 0.000 0.862 58 T HN 0.440 nan 8.240 nan 0.000 0.446 59 T N -0.705 113.955 114.554 0.178 0.000 3.118 59 T HA 0.162 4.512 4.350 -0.000 0.000 0.260 59 T C 1.762 176.505 174.700 0.071 0.000 1.139 59 T CA 0.437 62.570 62.100 0.055 0.000 1.085 59 T CB -0.492 68.356 68.868 -0.034 0.000 0.934 59 T HN 0.312 nan 8.240 nan 0.000 0.518 60 V N -0.185 119.785 119.914 0.093 0.000 2.725 60 V HA 0.258 4.378 4.120 -0.000 0.000 0.247 60 V C 1.074 177.303 176.094 0.225 0.000 1.058 60 V CA 0.292 62.718 62.300 0.210 0.000 1.080 60 V CB -0.618 31.270 31.823 0.108 0.000 0.713 60 V HN 0.348 nan 8.190 nan 0.000 0.465 66 R N 1.986 122.357 120.500 -0.214 0.000 2.339 66 R HA 0.152 4.492 4.340 -0.000 0.000 0.199 66 R C 1.377 177.408 176.300 -0.449 0.000 1.018 66 R CA 0.550 56.284 56.100 -0.611 0.000 1.036 66 R CB -0.461 28.792 30.300 -1.745 0.000 0.899 66 R HN 0.440 nan 8.270 nan 0.000 0.473 67 V N -0.220 119.545 119.914 -0.249 0.000 2.809 67 V HA -0.020 4.100 4.120 -0.000 0.000 0.256 67 V C 0.172 176.043 176.094 -0.371 0.000 1.080 67 V CA 1.094 63.234 62.300 -0.266 0.000 1.102 67 V CB -0.241 31.314 31.823 -0.448 0.000 0.705 67 V HN 0.201 nan 8.190 nan 0.000 0.475 68 F N 1.428 121.332 119.950 -0.076 0.000 2.606 68 F HA 0.638 5.165 4.527 -0.000 0.000 0.347 68 F C 0.347 176.149 175.800 0.003 0.000 1.207 68 F CA 0.319 58.305 58.000 -0.023 0.000 1.306 68 F CB 0.038 39.047 39.000 0.015 0.000 1.657 68 F HN 0.159 nan 8.300 nan 0.000 0.606 69 A N 1.689 124.586 122.820 0.128 0.000 2.459 69 A HA 0.426 4.746 4.320 -0.000 0.000 0.296 69 A C -0.805 176.852 177.584 0.122 0.000 1.039 69 A CA -0.998 51.091 52.037 0.087 0.000 0.698 69 A CB 1.111 20.123 19.000 0.021 0.000 1.261 69 A HN 0.321 nan 8.150 nan 0.000 0.405 70 K N 2.618 123.063 120.400 0.074 0.000 2.315 70 K HA 0.311 4.631 4.320 -0.000 0.000 0.291 70 K C -1.537 175.090 176.600 0.044 0.000 1.074 70 K CA 0.194 56.547 56.287 0.110 0.000 0.936 70 K CB 0.006 32.571 32.500 0.109 0.000 1.049 70 K HN 0.625 nan 8.250 nan 0.000 0.471 71 Y N 5.060 125.409 120.300 0.082 0.000 2.326 71 Y HA 0.257 4.807 4.550 -0.000 0.000 0.337 71 Y C -1.757 174.189 175.900 0.077 0.000 1.023 71 Y CA -1.978 56.161 58.100 0.065 0.000 1.143 71 Y CB 1.171 39.653 38.460 0.037 0.000 1.183 71 Y HN 0.644 nan 8.280 nan 0.000 0.485 72 P HA 0.033 nan 4.420 nan 0.000 0.272 72 P C 0.318 177.704 177.300 0.144 0.000 1.240 72 P CA -0.131 63.051 63.100 0.137 0.000 0.791 72 P CB 0.920 32.682 31.700 0.103 0.000 0.978 73 E N 0.970 121.234 120.200 0.106 0.000 2.204 73 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 73 E C 1.350 177.991 176.600 0.068 0.000 0.989 73 E CA 1.059 57.510 56.400 0.085 0.000 0.824 73 E CB -0.414 29.325 29.700 0.064 0.000 0.756 73 E HN 0.407 nan 8.360 nan 0.000 0.477 74 N N 0.247 118.988 118.700 0.068 0.000 2.521 74 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 74 N C 0.032 175.571 175.510 0.049 0.000 1.146 74 N CA 0.361 53.444 53.050 0.055 0.000 0.893 74 N CB 0.280 38.803 38.487 0.059 0.000 0.975 74 N HN 0.169 nan 8.380 nan 0.000 0.451 75 I N 1.197 121.804 120.570 0.062 0.000 2.436 75 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 75 I C -0.219 175.890 176.117 -0.013 0.000 1.010 75 I CA -1.181 60.134 61.300 0.024 0.000 1.098 75 I CB 2.598 40.628 38.000 0.050 0.000 1.266 75 I HN -0.295 nan 8.210 nan 0.000 0.434 76 V N 4.777 124.633 119.914 -0.097 0.000 2.599 76 V HA -0.059 4.061 4.120 -0.000 0.000 0.300 76 V C 0.329 176.224 176.094 -0.331 0.000 1.034 76 V CA 0.403 62.614 62.300 -0.148 0.000 1.115 76 V CB 0.599 32.357 31.823 -0.109 0.000 0.934 76 V HN 0.661 nan 8.190 nan 0.000 0.485 77 D N 3.662 123.825 120.400 -0.395 0.000 2.456 77 D HA 0.100 4.740 4.640 -0.000 0.000 0.219 77 D C 0.521 176.531 176.300 -0.482 0.000 1.126 77 D CA -0.352 53.223 54.000 -0.708 0.000 0.890 77 D CB 0.583 41.067 40.800 -0.528 0.000 1.025 77 D HN 0.584 nan 8.370 nan 0.000 0.511 78 Y N 3.799 123.668 120.300 -0.718 0.000 2.207 78 Y HA -0.237 4.313 4.550 -0.000 0.000 0.287 78 Y C 1.160 176.558 175.900 -0.835 0.000 1.156 78 Y CA 1.759 59.393 58.100 -0.778 0.000 1.182 78 Y CB -0.083 37.756 38.460 -1.035 0.000 0.979 78 Y HN 0.325 nan 8.280 nan 0.000 0.521 79 F N 0.060 119.782 119.950 -0.381 0.000 2.128 79 F HA -0.062 4.465 4.527 -0.000 0.000 0.295 79 F C 2.272 177.966 175.800 -0.177 0.000 1.100 79 F CA 1.440 59.171 58.000 -0.448 0.000 1.260 79 F CB -0.728 38.029 39.000 -0.405 0.000 1.009 79 F HN -0.202 nan 8.300 nan 0.000 0.476 80 K N 0.150 120.556 120.400 0.011 0.000 2.148 80 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 80 K C 1.990 178.628 176.600 0.063 0.000 1.050 80 K CA 1.136 57.468 56.287 0.075 0.000 0.942 80 K CB -0.326 32.139 32.500 -0.058 0.000 0.724 80 K HN 0.407 nan 8.250 nan 0.000 0.446 81 Q N 0.309 120.045 119.800 -0.107 0.000 2.167 81 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 81 Q C 2.174 178.076 176.000 -0.164 0.000 0.970 81 Q CA 1.616 57.339 55.803 -0.135 0.000 0.855 81 Q CB -0.001 28.602 28.738 -0.224 0.000 0.911 81 Q HN 0.340 nan 8.270 nan 0.000 0.438 82 S N -0.367 115.161 115.700 -0.285 0.000 2.447 82 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 82 S C 0.531 174.932 174.600 -0.332 0.000 1.006 82 S CA 0.182 58.151 58.200 -0.384 0.000 0.957 82 S CB -0.210 62.656 63.200 -0.557 0.000 0.773 82 S HN 0.095 nan 8.310 nan 0.000 0.507 83 F N 2.573 122.531 119.950 0.012 0.000 2.378 83 F HA 0.398 4.925 4.527 -0.000 0.000 0.319 83 F C -0.833 174.982 175.800 0.024 0.000 1.155 83 F CA -2.167 55.870 58.000 0.062 0.000 1.157 83 F CB 0.417 39.489 39.000 0.120 0.000 1.252 83 F HN -0.098 nan 8.300 nan 0.000 0.550 84 P HA -0.105 nan 4.420 nan 0.000 0.226 84 P C 0.655 178.079 177.300 0.207 0.000 1.153 84 P CA 1.202 64.478 63.100 0.293 0.000 0.777 84 P CB 0.227 32.022 31.700 0.158 0.000 0.794 85 E N 0.482 120.707 120.200 0.041 0.000 2.070 85 E HA 0.057 4.407 4.350 -0.000 0.000 0.197 85 E C 1.462 177.997 176.600 -0.109 0.000 1.004 85 E CA 1.662 58.046 56.400 -0.027 0.000 0.805 85 E CB -0.890 28.771 29.700 -0.065 0.000 0.744 85 E HN 0.400 nan 8.360 nan 0.000 0.451 86 G N -1.134 107.414 108.800 -0.420 0.000 2.526 86 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.250 86 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.250 86 G C -0.970 173.754 174.900 -0.294 0.000 1.289 86 G CA -0.460 44.213 45.100 -0.711 0.000 0.947 86 G HN 0.406 nan 8.290 nan 0.000 0.517 87 Y N -2.112 118.011 120.300 -0.295 0.000 2.725 87 Y HA 0.869 5.419 4.550 0.000 0.000 0.333 87 Y C -0.082 175.847 175.900 0.048 0.000 1.242 87 Y CA -0.474 57.574 58.100 -0.085 0.000 1.059 87 Y CB 0.912 39.360 38.460 -0.019 0.000 1.306 87 Y HN 1.963 nan 8.280 nan 0.000 0.454 88 S N 0.741 116.479 115.700 0.064 0.000 2.627 88 S HA 0.846 5.316 4.470 -0.000 0.000 0.283 88 S C -1.589 173.149 174.600 0.230 0.000 1.127 88 S CA -0.633 57.516 58.200 -0.085 0.000 0.863 88 S CB 2.208 65.357 63.200 -0.085 0.000 1.121 88 S HN 1.480 nan 8.310 nan 0.000 0.479 89 W N 0.032 121.343 121.300 0.019 0.000 3.083 89 W HA 0.788 5.448 4.660 -0.000 0.000 0.333 89 W C -1.614 174.851 176.519 -0.090 0.000 1.217 89 W CA -0.793 56.563 57.345 0.018 0.000 1.170 89 W CB 0.851 30.361 29.460 0.083 0.000 1.437 89 W HN 0.745 nan 8.180 nan 0.000 0.557 90 E N 1.717 122.104 120.200 0.312 0.000 2.317 90 E HA 0.621 4.971 4.350 -0.000 0.000 0.270 90 E C -1.174 175.533 176.600 0.179 0.000 0.885 90 E CA -1.062 55.436 56.400 0.163 0.000 0.760 90 E CB 3.504 33.213 29.700 0.015 0.000 1.227 90 E HN 0.388 nan 8.360 nan 0.000 0.434 91 R N 1.209 121.787 120.500 0.129 0.000 2.604 91 R HA 0.461 4.801 4.340 -0.000 0.000 0.270 91 R C -1.741 174.483 176.300 -0.126 0.000 1.052 91 R CA -0.453 55.620 56.100 -0.046 0.000 0.902 91 R CB 2.118 32.347 30.300 -0.118 0.000 1.233 91 R HN 0.502 nan 8.270 nan 0.000 0.455 92 S N 3.766 119.361 115.700 -0.175 0.000 2.502 92 S HA 0.602 5.072 4.470 -0.000 0.000 0.304 92 S C -0.868 173.593 174.600 -0.232 0.000 1.097 92 S CA -0.695 57.398 58.200 -0.178 0.000 1.045 92 S CB 0.971 64.097 63.200 -0.122 0.000 1.019 92 S HN 0.549 nan 8.310 nan 0.000 0.481 93 M N 4.668 124.119 119.600 -0.249 0.000 2.085 93 M HA 0.340 4.820 4.480 -0.000 0.000 0.309 93 M C -0.363 175.847 176.300 -0.151 0.000 0.947 93 M CA -0.189 54.944 55.300 -0.279 0.000 0.918 93 M CB 1.348 33.686 32.600 -0.436 0.000 1.504 93 M HN 0.627 nan 8.290 nan 0.000 0.420 94 N N 2.751 121.369 118.700 -0.136 0.000 2.485 94 N HA 0.313 5.053 4.740 -0.000 0.000 0.243 94 N C -1.563 173.868 175.510 -0.131 0.000 0.987 94 N CA -0.415 52.585 53.050 -0.084 0.000 0.940 94 N CB 0.852 39.307 38.487 -0.053 0.000 1.122 94 N HN 0.460 nan 8.380 nan 0.000 0.509 95 Y N 1.312 121.605 120.300 -0.012 0.000 2.304 95 Y HA 0.034 4.584 4.550 0.000 0.000 0.327 95 Y C 1.817 177.695 175.900 -0.037 0.000 1.209 95 Y CA -0.309 57.756 58.100 -0.057 0.000 1.299 95 Y CB 0.929 39.409 38.460 0.034 0.000 1.249 95 Y HN 0.597 nan 8.280 nan 0.000 0.519 96 E N -0.136 120.108 120.200 0.074 0.000 2.265 96 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 96 E C 0.293 177.000 176.600 0.179 0.000 0.996 96 E CA 1.525 57.992 56.400 0.111 0.000 0.832 96 E CB -0.169 29.594 29.700 0.105 0.000 0.756 96 E HN 0.756 nan 8.360 nan 0.000 0.491 97 D N -0.493 120.082 120.400 0.291 0.000 2.342 97 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 97 D C 1.260 177.639 176.300 0.132 0.000 1.101 97 D CA 0.353 54.490 54.000 0.229 0.000 0.837 97 D CB 0.542 41.516 40.800 0.291 0.000 0.938 97 D HN 0.344 nan 8.370 nan 0.000 0.508 98 G N -0.573 108.283 108.800 0.093 0.000 2.213 98 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.236 98 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.236 98 G C 0.691 175.521 174.900 -0.117 0.000 0.991 98 G CA -0.146 44.954 45.100 0.001 0.000 0.629 98 G HN 0.759 nan 8.290 nan 0.000 0.517 99 G N 0.444 109.122 108.800 -0.203 0.000 2.365 99 G HA2 0.505 4.465 3.960 -0.000 0.000 0.249 99 G HA3 0.505 4.465 3.960 -0.000 0.000 0.249 99 G C -0.130 174.496 174.900 -0.457 0.000 1.288 99 G CA 0.123 44.710 45.100 -0.855 0.000 0.887 99 G HN 0.528 nan 8.290 nan 0.000 0.524 100 I N 1.176 121.460 120.570 -0.478 0.000 2.466 100 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 100 I C -0.513 175.513 176.117 -0.152 0.000 1.026 100 I CA -0.883 60.312 61.300 -0.175 0.000 1.078 100 I CB 1.327 39.238 38.000 -0.147 0.000 1.249 100 I HN 0.286 nan 8.210 nan 0.000 0.429 101 C N 5.108 124.375 119.300 -0.055 0.000 2.369 101 C HA 0.464 4.924 4.460 -0.000 0.000 0.322 101 C C 0.371 175.174 174.990 -0.311 0.000 1.258 101 C CA -0.778 58.112 59.018 -0.212 0.000 1.487 101 C CB 0.679 28.346 27.740 -0.121 0.000 2.165 101 C HN 0.729 nan 8.230 nan 0.000 0.483 102 N N 1.194 119.666 118.700 -0.381 0.000 2.362 102 N HA 0.748 5.488 4.740 -0.000 0.000 0.298 102 N C -0.670 174.630 175.510 -0.351 0.000 1.048 102 N CA -0.169 52.709 53.050 -0.286 0.000 0.858 102 N CB 1.610 39.975 38.487 -0.203 0.000 1.218 102 N HN 0.864 nan 8.380 nan 0.000 0.488 103 A N 0.930 123.630 122.820 -0.199 0.000 2.587 103 A HA 0.788 5.108 4.320 -0.000 0.000 0.293 103 A C -0.729 176.775 177.584 -0.133 0.000 1.087 103 A CA -0.651 51.308 52.037 -0.130 0.000 0.692 103 A CB 1.573 20.599 19.000 0.043 0.000 1.291 103 A HN 0.548 nan 8.150 nan 0.000 0.407 104 T N -0.768 113.590 114.554 -0.327 0.000 2.900 104 T HA 0.731 5.081 4.350 -0.000 0.000 0.303 104 T C -1.229 172.960 174.700 -0.851 0.000 1.142 104 T CA -0.781 60.989 62.100 -0.550 0.000 1.007 104 T CB 1.869 70.552 68.868 -0.309 0.000 1.156 104 T HN 0.816 nan 8.240 nan 0.000 0.490 105 N N 0.884 118.856 118.700 -1.213 0.000 2.397 105 N HA 0.389 5.129 4.740 -0.000 0.000 0.291 105 N C -2.334 172.751 175.510 -0.708 0.000 1.065 105 N CA -0.424 52.012 53.050 -1.024 0.000 0.884 105 N CB 2.379 39.985 38.487 -1.468 0.000 1.551 105 N HN 0.832 nan 8.380 nan 0.000 0.487 106 D N 3.204 123.378 120.400 -0.376 0.000 2.349 106 D HA 0.421 5.061 4.640 -0.000 0.000 0.232 106 D C -0.495 175.720 176.300 -0.141 0.000 1.071 106 D CA -0.238 53.620 54.000 -0.237 0.000 0.832 106 D CB 0.585 41.307 40.800 -0.130 0.000 1.086 106 D HN 0.473 nan 8.370 nan 0.000 0.504 107 I N 3.499 123.961 120.570 -0.179 0.000 2.339 107 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 107 I C 0.659 176.889 176.117 0.189 0.000 0.994 107 I CA -0.517 60.809 61.300 0.043 0.000 1.191 107 I CB 1.663 39.614 38.000 -0.083 0.000 1.343 107 I HN 0.347 nan 8.210 nan 0.000 0.458 108 T N 3.635 118.376 114.554 0.311 0.000 2.910 108 T HA 0.771 5.121 4.350 -0.000 0.000 0.287 108 T C -0.850 174.098 174.700 0.413 0.000 1.050 108 T CA -0.872 61.412 62.100 0.307 0.000 1.011 108 T CB 2.239 71.207 68.868 0.167 0.000 1.195 108 T HN 0.301 nan 8.240 nan 0.000 0.540 109 L N 1.106 122.516 121.223 0.312 0.000 2.410 109 L HA 0.721 5.061 4.340 -0.000 0.000 0.270 109 L C -1.797 175.106 176.870 0.055 0.000 0.983 109 L CA -0.351 54.578 54.840 0.149 0.000 0.822 109 L CB 1.969 44.121 42.059 0.155 0.000 1.285 109 L HN 0.861 nan 8.230 nan 0.000 0.409 110 D N 3.973 124.362 120.400 -0.017 0.000 2.440 110 D HA 0.595 5.235 4.640 -0.000 0.000 0.252 110 D C 0.644 176.911 176.300 -0.055 0.000 1.180 110 D CA 0.911 54.902 54.000 -0.015 0.000 0.894 110 D CB 1.232 42.032 40.800 0.000 0.000 1.111 110 D HN 0.921 nan 8.370 nan 0.000 0.544 111 G N 4.796 113.566 108.800 -0.049 0.000 2.595 111 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.297 111 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.297 111 G C 0.454 175.286 174.900 -0.113 0.000 1.181 111 G CA 0.654 45.719 45.100 -0.059 0.000 0.963 111 G HN 0.631 nan 8.290 nan 0.000 0.541 112 D N -0.053 120.273 120.400 -0.122 0.000 2.501 112 D HA 0.405 5.045 4.640 -0.000 0.000 0.226 112 D C 0.242 176.404 176.300 -0.230 0.000 1.198 112 D CA 0.418 54.314 54.000 -0.173 0.000 0.830 112 D CB -0.229 40.520 40.800 -0.085 0.000 1.014 112 D HN 0.694 nan 8.370 nan 0.000 0.496 113 C N 1.219 120.379 119.300 -0.232 0.000 2.340 113 C HA 0.546 5.006 4.460 -0.000 0.000 0.323 113 C C -0.751 174.114 174.990 -0.207 0.000 1.260 113 C CA -0.720 58.189 59.018 -0.181 0.000 1.464 113 C CB -0.736 26.960 27.740 -0.072 0.000 2.156 113 C HN 0.263 nan 8.230 nan 0.000 0.476 114 Y N 5.143 125.452 120.300 0.015 0.000 2.309 114 Y HA 0.551 5.101 4.550 -0.000 0.000 0.327 114 Y C 0.738 176.636 175.900 -0.004 0.000 1.172 114 Y CA -0.078 58.067 58.100 0.074 0.000 1.280 114 Y CB 0.600 39.189 38.460 0.214 0.000 1.234 114 Y HN 0.461 nan 8.280 nan 0.000 0.512 115 I N 3.875 124.603 120.570 0.264 0.000 2.436 115 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 115 I C -1.293 175.034 176.117 0.350 0.000 1.010 115 I CA -1.026 60.366 61.300 0.152 0.000 1.098 115 I CB 1.084 39.156 38.000 0.120 0.000 1.266 115 I HN 0.407 nan 8.210 nan 0.000 0.434 116 Y N 3.745 124.122 120.300 0.128 0.000 2.377 116 Y HA 0.440 4.990 4.550 -0.000 0.000 0.339 116 Y C 0.134 176.059 175.900 0.041 0.000 1.011 116 Y CA -1.762 56.387 58.100 0.081 0.000 1.093 116 Y CB 1.262 39.796 38.460 0.123 0.000 1.201 116 Y HN 0.498 nan 8.280 nan 0.000 0.455 117 E N 4.093 124.376 120.200 0.138 0.000 2.141 117 E HA 0.534 4.884 4.350 -0.000 0.000 0.259 117 E C -1.461 175.120 176.600 -0.031 0.000 0.883 117 E CA -0.220 56.209 56.400 0.049 0.000 0.744 117 E CB 0.598 30.301 29.700 0.005 0.000 1.150 117 E HN 0.653 nan 8.360 nan 0.000 0.420 118 I N 3.307 123.880 120.570 0.004 0.000 2.493 118 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 118 I C -0.234 175.851 176.117 -0.053 0.000 0.998 118 I CA -1.007 60.254 61.300 -0.065 0.000 1.137 118 I CB 1.833 39.844 38.000 0.020 0.000 1.310 118 I HN 0.332 nan 8.210 nan 0.000 0.445 119 R N 5.190 125.632 120.500 -0.097 0.000 2.621 119 R HA 0.598 4.938 4.340 -0.000 0.000 0.292 119 R C -2.058 174.241 176.300 -0.001 0.000 0.969 119 R CA -0.535 55.526 56.100 -0.066 0.000 0.887 119 R CB 1.280 31.519 30.300 -0.101 0.000 1.180 119 R HN 0.493 nan 8.270 nan 0.000 0.450 120 F N 2.437 122.302 119.950 -0.141 0.000 2.557 120 F HA 0.463 4.990 4.527 -0.000 0.000 0.316 120 F C -1.494 174.268 175.800 -0.063 0.000 1.141 120 F CA -0.495 57.456 58.000 -0.082 0.000 0.922 120 F CB 2.084 41.073 39.000 -0.018 0.000 1.194 120 F HN 0.660 nan 8.300 nan 0.000 0.443 121 D N 3.807 123.944 120.400 -0.438 0.000 2.602 121 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 121 D C -0.575 175.537 176.300 -0.313 0.000 1.325 121 D CA -0.354 53.513 54.000 -0.223 0.000 0.952 121 D CB 1.956 42.668 40.800 -0.145 0.000 1.317 121 D HN 0.742 nan 8.370 nan 0.000 0.577 122 G N 0.682 109.429 108.800 -0.089 0.000 2.452 122 G HA2 0.679 4.639 3.960 -0.000 0.000 0.324 122 G HA3 0.679 4.639 3.960 -0.000 0.000 0.324 122 G C -0.446 174.490 174.900 0.060 0.000 1.214 122 G CA -0.773 44.344 45.100 0.028 0.000 0.947 122 G HN 0.480 nan 8.290 nan 0.000 0.478 123 V N -0.602 119.266 119.914 -0.077 0.000 3.181 123 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 123 V C 0.231 176.194 176.094 -0.218 0.000 1.214 123 V CA -1.196 61.058 62.300 -0.076 0.000 1.053 123 V CB 1.829 33.606 31.823 -0.075 0.000 1.069 123 V HN 0.741 nan 8.190 nan 0.000 0.441 124 N N -0.609 118.028 118.700 -0.105 0.000 2.741 124 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 124 N C -0.776 174.650 175.510 -0.139 0.000 1.115 124 N CA 1.110 54.093 53.050 -0.113 0.000 0.724 124 N CB -1.444 36.964 38.487 -0.131 0.000 1.090 124 N HN 0.734 nan 8.380 nan 0.000 0.558 125 F N 1.231 121.185 119.950 0.007 0.000 2.445 125 F HA 0.298 4.825 4.527 -0.000 0.000 0.359 125 F C -1.387 174.415 175.800 0.004 0.000 1.101 125 F CA -1.885 56.113 58.000 -0.002 0.000 1.177 125 F CB 0.480 39.457 39.000 -0.037 0.000 1.110 125 F HN -0.146 nan 8.300 nan 0.000 0.522 126 P HA 0.050 nan 4.420 nan 0.000 0.268 126 P C 0.125 177.476 177.300 0.085 0.000 1.204 126 P CA 0.138 63.300 63.100 0.102 0.000 0.768 126 P CB 0.929 32.675 31.700 0.076 0.000 0.842 127 A N 3.785 126.641 122.820 0.061 0.000 1.978 127 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 127 A C 1.461 179.052 177.584 0.011 0.000 1.170 127 A CA 2.026 54.087 52.037 0.040 0.000 0.636 127 A CB -1.122 17.900 19.000 0.036 0.000 0.810 127 A HN 0.723 nan 8.150 nan 0.000 0.448 128 N N -0.407 118.296 118.700 0.006 0.000 2.270 128 N HA 0.252 4.992 4.740 -0.000 0.000 0.198 128 N C 0.690 176.176 175.510 -0.040 0.000 1.117 128 N CA 0.511 53.551 53.050 -0.017 0.000 0.845 128 N CB -0.513 37.968 38.487 -0.010 0.000 0.980 128 N HN 0.276 nan 8.380 nan 0.000 0.486 129 G N 0.645 109.421 108.800 -0.039 0.000 2.599 129 G HA2 0.287 4.247 3.960 -0.000 0.000 0.264 129 G HA3 0.287 4.247 3.960 -0.000 0.000 0.264 129 G C -1.571 173.219 174.900 -0.184 0.000 1.200 129 G CA -1.253 43.789 45.100 -0.097 0.000 0.896 129 G HN -0.003 nan 8.290 nan 0.000 0.536 130 P HA -0.068 nan 4.420 nan 0.000 0.220 130 P C 1.889 178.998 177.300 -0.318 0.000 1.148 130 P CA 0.326 63.207 63.100 -0.366 0.000 0.803 130 P CB 0.165 31.503 31.700 -0.603 0.000 0.782 131 V N -0.896 118.811 119.914 -0.344 0.000 2.283 131 V HA -0.185 3.935 4.120 -0.000 0.000 0.243 131 V C 2.261 178.202 176.094 -0.254 0.000 1.039 131 V CA 1.667 63.750 62.300 -0.361 0.000 1.016 131 V CB -1.029 30.375 31.823 -0.698 0.000 0.650 131 V HN 0.062 nan 8.190 nan 0.000 0.449 132 M N -0.405 119.084 119.600 -0.185 0.000 2.394 132 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 132 M C 1.864 178.111 176.300 -0.090 0.000 1.073 132 M CA 1.283 56.528 55.300 -0.092 0.000 1.111 132 M CB -1.045 31.541 32.600 -0.023 0.000 1.401 132 M HN 0.430 nan 8.290 nan 0.000 0.448 133 Q N 0.292 120.025 119.800 -0.112 0.000 2.280 133 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 133 Q C -0.324 175.605 176.000 -0.117 0.000 0.890 133 Q CA -0.174 55.569 55.803 -0.099 0.000 0.947 133 Q CB 0.295 28.979 28.738 -0.090 0.000 1.081 133 Q HN 0.393 nan 8.270 nan 0.000 0.502 134 K N 0.904 121.213 120.400 -0.151 0.000 3.451 134 K HA -0.219 4.101 4.320 -0.000 0.000 0.273 134 K C -0.056 176.459 176.600 -0.142 0.000 0.944 134 K CA 0.424 56.609 56.287 -0.170 0.000 0.734 134 K CB -0.873 31.524 32.500 -0.171 0.000 1.437 134 K HN 0.259 nan 8.250 nan 0.000 0.454 135 R N 0.314 120.722 120.500 -0.153 0.000 2.586 135 R HA 0.021 4.361 4.340 -0.000 0.000 0.336 135 R C 0.403 176.622 176.300 -0.135 0.000 1.060 135 R CA 0.284 56.306 56.100 -0.129 0.000 1.079 135 R CB 0.659 30.882 30.300 -0.129 0.000 1.317 135 R HN 0.414 nan 8.270 nan 0.000 0.568 136 T N -3.191 111.274 114.554 -0.149 0.000 2.909 136 T HA 0.305 4.655 4.350 -0.000 0.000 0.286 136 T C 1.174 175.810 174.700 -0.106 0.000 1.002 136 T CA -0.760 61.254 62.100 -0.144 0.000 1.074 136 T CB 2.164 70.922 68.868 -0.184 0.000 0.984 136 T HN -0.212 nan 8.240 nan 0.000 0.495 137 V N 1.782 121.643 119.914 -0.089 0.000 2.627 137 V HA 0.336 4.456 4.120 -0.000 0.000 0.239 137 V C 0.668 176.759 176.094 -0.005 0.000 1.077 137 V CA 1.148 63.428 62.300 -0.033 0.000 1.103 137 V CB -0.632 31.175 31.823 -0.026 0.000 0.802 137 V HN 1.170 nan 8.190 nan 0.000 0.482 138 K N -1.881 118.502 120.400 -0.029 0.000 2.711 138 K HA 0.211 4.531 4.320 -0.000 0.000 0.294 138 K C -2.193 174.427 176.600 0.034 0.000 1.037 138 K CA -0.863 55.448 56.287 0.039 0.000 0.858 138 K CB 0.528 33.118 32.500 0.150 0.000 1.521 138 K HN 0.014 nan 8.250 nan 0.000 0.386 139 W N 1.757 123.164 121.300 0.177 0.000 2.316 139 W HA 0.290 4.950 4.660 -0.000 0.000 0.321 139 W C 0.346 176.948 176.519 0.139 0.000 1.203 139 W CA -0.282 57.156 57.345 0.155 0.000 1.214 139 W CB 1.026 30.568 29.460 0.137 0.000 1.169 139 W HN 0.318 nan 8.180 nan 0.000 0.561 140 E N 2.844 123.265 120.200 0.368 0.000 2.374 140 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 140 E C -1.960 174.685 176.600 0.075 0.000 1.101 140 E CA -1.636 54.873 56.400 0.182 0.000 0.907 140 E CB -0.141 29.638 29.700 0.132 0.000 1.014 140 E HN 0.021 nan 8.360 nan 0.000 0.427 141 P HA 0.000 nan 4.420 nan 0.000 0.271 141 P C -0.581 176.671 177.300 -0.079 0.000 1.233 141 P CA 0.176 63.148 63.100 -0.214 0.000 0.789 141 P CB 0.601 32.065 31.700 -0.393 0.000 0.951 142 S N -1.187 114.487 115.700 -0.044 0.000 2.671 142 S HA 0.707 5.177 4.470 -0.000 0.000 0.277 142 S C -1.190 173.426 174.600 0.027 0.000 1.165 142 S CA -0.639 57.540 58.200 -0.035 0.000 0.822 142 S CB 1.264 64.398 63.200 -0.110 0.000 1.150 142 S HN 0.233 nan 8.310 nan 0.000 0.479 143 T N 1.368 115.941 114.554 0.033 0.000 2.906 143 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 143 T C -0.917 173.841 174.700 0.097 0.000 1.002 143 T CA -0.434 61.720 62.100 0.091 0.000 0.988 143 T CB 1.119 70.043 68.868 0.095 0.000 0.972 143 T HN 0.713 nan 8.240 nan 0.000 0.447 144 E N 2.593 122.867 120.200 0.123 0.000 2.283 144 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 144 E C -0.765 175.830 176.600 -0.007 0.000 1.027 144 E CA -0.777 55.664 56.400 0.069 0.000 0.843 144 E CB 0.570 30.356 29.700 0.143 0.000 1.062 144 E HN 0.140 nan 8.360 nan 0.000 0.401 145 K N 3.601 123.967 120.400 -0.056 0.000 2.263 145 K HA 0.343 4.663 4.320 -0.000 0.000 0.272 145 K C -1.174 175.224 176.600 -0.336 0.000 1.033 145 K CA -0.403 55.721 56.287 -0.271 0.000 0.884 145 K CB 0.982 33.428 32.500 -0.090 0.000 1.107 145 K HN 0.333 nan 8.250 nan 0.000 0.460 146 L N 4.822 125.629 121.223 -0.694 0.000 2.317 146 L HA 0.578 4.918 4.340 -0.000 0.000 0.281 146 L C -0.876 175.662 176.870 -0.554 0.000 1.024 146 L CA -0.766 53.727 54.840 -0.578 0.000 0.810 146 L CB 0.656 42.279 42.059 -0.727 0.000 1.240 146 L HN 0.562 nan 8.230 nan 0.000 0.427 147 Y N 0.395 120.463 120.300 -0.388 0.000 2.581 147 Y HA 0.756 5.306 4.550 -0.000 0.000 0.337 147 Y C -0.971 174.859 175.900 -0.115 0.000 1.108 147 Y CA -1.661 56.322 58.100 -0.195 0.000 1.033 147 Y CB 0.655 39.112 38.460 -0.005 0.000 1.318 147 Y HN 0.170 nan 8.280 nan 0.000 0.459 148 V N 3.153 123.067 119.914 -0.000 0.000 2.649 148 V HA 0.620 4.740 4.120 -0.000 0.000 0.292 148 V C -0.269 175.830 176.094 0.007 0.000 1.055 148 V CA -0.148 62.104 62.300 -0.080 0.000 1.023 148 V CB 1.141 32.941 31.823 -0.039 0.000 0.992 148 V HN 0.783 nan 8.190 nan 0.000 0.480 149 R N 3.028 123.491 120.500 -0.060 0.000 2.515 149 R HA 0.374 4.714 4.340 -0.000 0.000 0.278 149 R C -0.855 175.431 176.300 -0.023 0.000 1.107 149 R CA -0.359 55.741 56.100 -0.000 0.000 0.945 149 R CB 0.810 31.113 30.300 0.005 0.000 1.219 149 R HN 0.713 nan 8.270 nan 0.000 0.434 150 D N 3.854 124.254 120.400 0.000 0.000 2.689 150 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 150 D C 0.714 177.010 176.300 -0.006 0.000 1.148 150 D CA 2.162 56.161 54.000 -0.002 0.000 0.656 150 D CB -1.109 39.689 40.800 -0.003 0.000 1.050 150 D HN 1.110 nan 8.370 nan 0.000 0.426 151 G N -2.287 106.509 108.800 -0.007 0.000 2.189 151 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 151 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 151 G C 0.527 175.429 174.900 0.003 0.000 0.975 151 G CA 1.368 46.469 45.100 0.001 0.000 0.644 151 G HN 1.298 nan 8.290 nan 0.000 0.537 152 V N -3.038 116.852 119.914 -0.039 0.000 3.182 152 V HA 0.938 5.058 4.120 -0.000 0.000 0.311 152 V C 0.008 175.955 176.094 -0.245 0.000 1.221 152 V CA -1.357 60.900 62.300 -0.072 0.000 1.060 152 V CB 1.983 33.799 31.823 -0.012 0.000 1.164 152 V HN 0.752 nan 8.190 nan 0.000 0.466 153 L N 1.756 122.746 121.223 -0.389 0.000 2.322 153 L HA 0.696 5.036 4.340 -0.000 0.000 0.281 153 L C -0.273 176.454 176.870 -0.239 0.000 1.014 153 L CA -0.211 54.351 54.840 -0.464 0.000 0.815 153 L CB 1.301 42.815 42.059 -0.909 0.000 1.247 153 L HN 0.737 nan 8.230 nan 0.000 0.421 154 K N 3.364 123.503 120.400 -0.436 0.000 2.203 154 K HA 0.818 5.138 4.320 -0.000 0.000 0.251 154 K C -0.469 175.878 176.600 -0.422 0.000 0.944 154 K CA -0.660 55.310 56.287 -0.529 0.000 0.829 154 K CB 1.995 33.903 32.500 -0.986 0.000 1.125 154 K HN 0.790 nan 8.250 nan 0.000 0.430 155 G N 2.044 110.721 108.800 -0.204 0.000 2.744 155 G HA2 0.414 4.374 3.960 -0.000 0.000 0.286 155 G HA3 0.414 4.374 3.960 -0.000 0.000 0.286 155 G C -1.318 173.571 174.900 -0.020 0.000 1.497 155 G CA -0.458 44.632 45.100 -0.016 0.000 1.070 155 G HN 0.332 nan 8.290 nan 0.000 0.539 156 D N 0.378 120.810 120.400 0.053 0.000 2.342 156 D HA 0.659 5.299 4.640 -0.000 0.000 0.243 156 D C -0.743 175.572 176.300 0.025 0.000 1.019 156 D CA -0.404 53.636 54.000 0.066 0.000 0.864 156 D CB 2.823 43.705 40.800 0.137 0.000 1.315 156 D HN 0.379 nan 8.370 nan 0.000 0.468 157 V N 1.729 121.632 119.914 -0.018 0.000 2.891 157 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 157 V C -1.636 174.343 176.094 -0.191 0.000 1.171 157 V CA -0.774 61.458 62.300 -0.113 0.000 0.943 157 V CB 2.264 33.964 31.823 -0.206 0.000 1.037 157 V HN 0.403 nan 8.190 nan 0.000 0.427 158 N N 6.816 125.425 118.700 -0.151 0.000 2.406 158 N HA 0.458 5.198 4.740 -0.000 0.000 0.251 158 N C -0.562 174.819 175.510 -0.214 0.000 1.069 158 N CA -0.194 52.769 53.050 -0.145 0.000 0.947 158 N CB 1.131 39.574 38.487 -0.074 0.000 1.111 158 N HN 0.587 nan 8.380 nan 0.000 0.497 159 M N 1.151 120.579 119.600 -0.285 0.000 2.598 159 M HA 0.645 5.125 4.480 -0.000 0.000 0.317 159 M C -0.168 176.185 176.300 0.087 0.000 1.201 159 M CA -0.961 54.195 55.300 -0.240 0.000 0.971 159 M CB 1.688 33.851 32.600 -0.728 0.000 1.657 159 M HN 0.405 nan 8.290 nan 0.000 0.470 160 A N 2.683 125.680 122.820 0.294 0.000 2.459 160 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 160 A C -1.498 176.307 177.584 0.368 0.000 1.039 160 A CA -0.643 51.571 52.037 0.294 0.000 0.698 160 A CB 1.347 20.435 19.000 0.147 0.000 1.261 160 A HN 0.807 nan 8.150 nan 0.000 0.405 161 L N 2.509 123.838 121.223 0.176 0.000 2.282 161 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 161 L C 0.818 177.724 176.870 0.061 0.000 1.033 161 L CA -0.539 54.270 54.840 -0.053 0.000 0.807 161 L CB 2.006 43.900 42.059 -0.274 0.000 1.209 161 L HN 0.867 nan 8.230 nan 0.000 0.423 162 S N 3.993 119.675 115.700 -0.031 0.000 2.565 162 S HA 0.595 5.065 4.470 -0.000 0.000 0.276 162 S C -0.379 174.108 174.600 -0.188 0.000 1.326 162 S CA -0.780 57.244 58.200 -0.293 0.000 1.045 162 S CB 0.899 63.981 63.200 -0.197 0.000 0.918 162 S HN 0.428 nan 8.310 nan 0.000 0.505 163 L N 1.250 122.346 121.223 -0.212 0.000 2.334 163 L HA 0.533 4.873 4.340 -0.000 0.000 0.272 163 L C 0.314 177.119 176.870 -0.108 0.000 1.020 163 L CA -1.041 53.720 54.840 -0.131 0.000 0.812 163 L CB 1.275 43.270 42.059 -0.106 0.000 1.264 163 L HN 0.673 nan 8.230 nan 0.000 0.439 164 E N 1.003 121.152 120.200 -0.086 0.000 2.366 164 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 164 E C 0.774 177.341 176.600 -0.055 0.000 1.015 164 E CA 1.118 57.482 56.400 -0.061 0.000 0.906 164 E CB 0.476 30.144 29.700 -0.052 0.000 0.979 164 E HN 0.677 nan 8.360 nan 0.000 0.443 165 G N 2.509 111.283 108.800 -0.044 0.000 2.213 165 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.226 165 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.226 165 G C 0.604 175.483 174.900 -0.034 0.000 0.992 165 G CA -0.084 44.995 45.100 -0.034 0.000 0.632 165 G HN 1.572 nan 8.290 nan 0.000 0.511 166 G N -1.515 107.253 108.800 -0.054 0.000 2.459 166 G HA2 0.584 4.544 3.960 -0.000 0.000 0.685 166 G HA3 0.584 4.544 3.960 -0.000 0.000 0.685 166 G C 0.964 175.822 174.900 -0.069 0.000 1.303 166 G CA 1.084 46.151 45.100 -0.055 0.000 0.907 166 G HN 2.604 nan 8.290 nan 0.000 0.632 167 G N -0.375 108.387 108.800 -0.064 0.000 2.796 167 G HA2 0.374 4.334 3.960 -0.000 0.000 0.571 167 G HA3 0.374 4.334 3.960 -0.000 0.000 0.571 167 G C -0.520 174.276 174.900 -0.174 0.000 1.370 167 G CA 0.625 45.721 45.100 -0.008 0.000 0.856 167 G HN 2.023 nan 8.290 nan 0.000 0.538 168 H N -1.705 117.411 119.070 0.077 0.000 2.834 168 H HA 0.675 5.231 4.556 -0.000 0.000 0.369 168 H C -1.005 174.436 175.328 0.188 0.000 1.174 168 H CA -0.406 55.708 56.048 0.109 0.000 1.165 168 H CB 1.890 31.705 29.762 0.089 0.000 1.820 168 H HN 0.770 nan 8.280 nan 0.000 0.558 169 Y N 1.715 122.113 120.300 0.164 0.000 2.332 169 Y HA 0.404 4.954 4.550 -0.000 0.000 0.326 169 Y C -0.941 175.082 175.900 0.205 0.000 0.978 169 Y CA -1.008 57.182 58.100 0.151 0.000 1.205 169 Y CB 0.601 39.120 38.460 0.098 0.000 1.131 169 Y HN 0.477 nan 8.280 nan 0.000 0.462 170 R N 4.120 124.634 120.500 0.023 0.000 2.459 170 R HA 0.546 4.886 4.340 -0.000 0.000 0.281 170 R C -1.063 175.124 176.300 -0.188 0.000 1.050 170 R CA -0.315 55.759 56.100 -0.043 0.000 1.055 170 R CB 1.283 31.589 30.300 0.009 0.000 1.045 170 R HN 0.791 nan 8.270 nan 0.000 0.495 171 C N 2.087 121.309 119.300 -0.130 0.000 2.782 171 C HA 0.370 4.830 4.460 -0.000 0.000 0.328 171 C C -1.531 173.390 174.990 -0.116 0.000 1.145 171 C CA -0.690 58.178 59.018 -0.250 0.000 1.358 171 C CB 1.547 29.001 27.740 -0.476 0.000 1.841 171 C HN 0.706 nan 8.230 nan 0.000 0.477 172 D N 4.024 124.386 120.400 -0.064 0.000 2.256 172 D HA 0.510 5.150 4.640 -0.000 0.000 0.240 172 D C -0.720 175.687 176.300 0.178 0.000 1.062 172 D CA 0.045 54.050 54.000 0.008 0.000 0.832 172 D CB 1.029 41.821 40.800 -0.014 0.000 1.135 172 D HN 0.342 nan 8.370 nan 0.000 0.484 173 F N 1.484 121.327 119.950 -0.179 0.000 2.421 173 F HA 0.398 4.925 4.527 -0.000 0.000 0.337 173 F C 0.816 176.527 175.800 -0.150 0.000 1.105 173 F CA -0.733 57.151 58.000 -0.193 0.000 1.049 173 F CB 1.204 40.055 39.000 -0.248 0.000 1.139 173 F HN -0.093 nan 8.300 nan 0.000 0.479 174 K N 2.361 122.757 120.400 -0.007 0.000 2.604 174 K HA 0.450 4.770 4.320 -0.000 0.000 0.247 174 K C -1.030 175.482 176.600 -0.147 0.000 0.956 174 K CA -0.473 55.783 56.287 -0.052 0.000 0.896 174 K CB 2.000 34.477 32.500 -0.038 0.000 1.131 174 K HN 0.547 nan 8.250 nan 0.000 0.440 175 T N 1.166 115.587 114.554 -0.221 0.000 2.856 175 T HA 0.390 4.739 4.350 -0.000 0.000 0.283 175 T C -0.351 174.074 174.700 -0.459 0.000 1.008 175 T CA -0.502 61.355 62.100 -0.405 0.000 0.997 175 T CB 1.709 70.159 68.868 -0.697 0.000 0.992 175 T HN 0.273 nan 8.240 nan 0.000 0.454 176 T N 2.992 117.310 114.554 -0.394 0.000 2.809 176 T HA 0.479 4.829 4.350 -0.000 0.000 0.284 176 T C -1.218 173.373 174.700 -0.181 0.000 0.992 176 T CA -0.491 61.453 62.100 -0.261 0.000 0.957 176 T CB 0.231 69.034 68.868 -0.109 0.000 0.942 176 T HN 0.398 nan 8.240 nan 0.000 0.439 177 Y N 2.143 122.511 120.300 0.114 0.000 2.330 177 Y HA 0.522 5.071 4.550 -0.000 0.000 0.336 177 Y C 0.696 176.758 175.900 0.270 0.000 1.036 177 Y CA -0.988 57.303 58.100 0.317 0.000 1.125 177 Y CB 1.233 39.893 38.460 0.334 0.000 1.194 177 Y HN 0.330 nan 8.280 nan 0.000 0.469 178 K N 2.609 123.322 120.400 0.521 0.000 2.559 178 K HA 0.682 5.002 4.320 -0.000 0.000 0.249 178 K C -0.715 176.072 176.600 0.312 0.000 0.958 178 K CA -0.708 55.792 56.287 0.355 0.000 0.901 178 K CB 1.746 34.362 32.500 0.193 0.000 1.124 178 K HN 0.756 nan 8.250 nan 0.000 0.437 179 A N 2.474 125.407 122.820 0.189 0.000 2.445 179 A HA 0.099 4.419 4.320 -0.000 0.000 0.242 179 A C 0.448 178.007 177.584 -0.042 0.000 1.075 179 A CA -0.079 51.899 52.037 -0.100 0.000 0.777 179 A CB 0.250 18.927 19.000 -0.539 0.000 1.013 179 A HN 0.783 nan 8.150 nan 0.000 0.493 180 K N 0.438 120.797 120.400 -0.069 0.000 2.505 180 K HA 0.037 4.357 4.320 -0.000 0.000 0.192 180 K C 0.269 176.830 176.600 -0.064 0.000 1.025 180 K CA 0.740 56.996 56.287 -0.051 0.000 1.086 180 K CB -0.209 32.260 32.500 -0.052 0.000 0.840 180 K HN 0.760 nan 8.250 nan 0.000 0.514 181 K N -2.071 118.272 120.400 -0.096 0.000 2.571 181 K HA 0.274 4.594 4.320 -0.000 0.000 0.289 181 K C -0.941 175.599 176.600 -0.100 0.000 1.028 181 K CA -0.966 55.271 56.287 -0.084 0.000 0.895 181 K CB 1.254 33.702 32.500 -0.086 0.000 1.534 181 K HN -0.293 nan 8.250 nan 0.000 0.421 182 V N 2.104 121.975 119.914 -0.073 0.000 2.479 182 V HA 0.245 4.365 4.120 -0.000 0.000 0.281 182 V C 0.211 176.246 176.094 -0.099 0.000 1.031 182 V CA -0.182 62.078 62.300 -0.066 0.000 1.038 182 V CB 0.421 32.221 31.823 -0.039 0.000 0.981 182 V HN 0.573 nan 8.190 nan 0.000 0.478 183 V N 2.565 122.406 119.914 -0.122 0.000 3.141 183 V HA 0.597 4.717 4.120 -0.000 0.000 0.312 183 V C -0.417 175.629 176.094 -0.080 0.000 1.157 183 V CA -1.155 61.052 62.300 -0.155 0.000 1.041 183 V CB 1.885 33.507 31.823 -0.335 0.000 1.071 183 V HN 0.714 nan 8.190 nan 0.000 0.441 184 Q N 1.094 120.848 119.800 -0.076 0.000 2.332 184 Q HA 0.476 4.816 4.340 -0.000 0.000 0.263 184 Q C -0.934 175.068 176.000 0.005 0.000 0.979 184 Q CA -0.101 55.680 55.803 -0.035 0.000 0.885 184 Q CB 1.132 29.843 28.738 -0.045 0.000 1.218 184 Q HN 0.636 nan 8.270 nan 0.000 0.405 185 L N 5.850 127.086 121.223 0.022 0.000 2.312 185 L HA 0.458 4.798 4.340 -0.000 0.000 0.281 185 L C -1.836 175.031 176.870 -0.005 0.000 1.070 185 L CA -1.937 52.921 54.840 0.031 0.000 0.805 185 L CB 0.669 42.735 42.059 0.011 0.000 1.174 185 L HN 0.497 nan 8.230 nan 0.000 0.434 186 P HA 0.217 nan 4.420 nan 0.000 0.278 186 P C -1.174 176.153 177.300 0.045 0.000 1.266 186 P CA -0.594 62.496 63.100 -0.017 0.000 0.807 186 P CB 1.246 32.918 31.700 -0.046 0.000 1.094 187 D N -0.619 119.824 120.400 0.073 0.000 2.423 187 D HA 0.113 4.753 4.640 -0.000 0.000 0.255 187 D C -0.137 176.290 176.300 0.212 0.000 1.174 187 D CA -0.126 53.946 54.000 0.121 0.000 1.008 187 D CB 0.244 41.104 40.800 0.101 0.000 1.101 187 D HN 0.339 nan 8.370 nan 0.000 0.516 188 Y N 1.999 122.326 120.300 0.045 0.000 2.805 188 Y HA -0.059 4.491 4.550 0.000 0.000 0.331 188 Y C 0.718 176.556 175.900 -0.102 0.000 1.241 188 Y CA 0.961 59.030 58.100 -0.052 0.000 1.546 188 Y CB -0.043 38.355 38.460 -0.105 0.000 1.248 188 Y HN 0.337 nan 8.280 nan 0.000 0.559 189 H N 3.479 122.153 119.070 -0.662 0.000 2.928 189 H HA 0.474 5.030 4.556 -0.000 0.000 0.285 189 H C -1.951 172.736 175.328 -1.068 0.000 1.438 189 H CA -1.265 54.380 56.048 -0.671 0.000 1.176 189 H CB 0.719 30.359 29.762 -0.203 0.000 1.864 189 H HN 0.467 nan 8.280 nan 0.000 0.567 190 F N -0.616 119.141 119.950 -0.323 0.000 2.593 190 F HA 0.618 5.145 4.527 -0.000 0.000 0.320 190 F C -0.381 175.179 175.800 -0.401 0.000 1.060 190 F CA -1.098 56.617 58.000 -0.476 0.000 0.940 190 F CB 2.317 40.920 39.000 -0.661 0.000 1.268 190 F HN 0.293 nan 8.300 nan 0.000 0.475 191 V N 1.489 121.345 119.914 -0.096 0.000 2.488 191 V HA 0.286 4.406 4.120 -0.000 0.000 0.293 191 V C -1.177 174.811 176.094 -0.177 0.000 1.027 191 V CA -0.847 61.349 62.300 -0.174 0.000 0.862 191 V CB 1.601 33.255 31.823 -0.282 0.000 1.008 191 V HN 0.608 nan 8.190 nan 0.000 0.428 192 D N 3.523 123.883 120.400 -0.067 0.000 2.304 192 D HA 0.416 5.056 4.640 -0.000 0.000 0.250 192 D C -0.207 175.922 176.300 -0.284 0.000 1.107 192 D CA 0.203 54.165 54.000 -0.062 0.000 0.885 192 D CB 0.669 41.474 40.800 0.008 0.000 1.192 192 D HN 0.493 nan 8.370 nan 0.000 0.436 193 H N 0.989 120.010 119.070 -0.081 0.000 2.747 193 H HA 0.361 4.917 4.556 -0.000 0.000 0.371 193 H C -0.786 174.472 175.328 -0.115 0.000 1.161 193 H CA -0.440 55.536 56.048 -0.121 0.000 1.167 193 H CB 2.056 31.755 29.762 -0.104 0.000 1.732 193 H HN 0.379 nan 8.280 nan 0.000 0.544 194 H N 1.772 120.758 119.070 -0.141 0.000 3.277 194 H HA 0.297 4.853 4.556 -0.000 0.000 0.329 194 H C -1.483 173.859 175.328 0.023 0.000 1.034 194 H CA -0.402 55.589 56.048 -0.094 0.000 1.530 194 H CB 0.393 30.041 29.762 -0.189 0.000 1.837 194 H HN 0.600 nan 8.280 nan 0.000 0.493 195 I N 3.653 124.417 120.570 0.322 0.000 2.441 195 I HA 0.431 4.601 4.170 -0.000 0.000 0.295 195 I C -0.903 175.363 176.117 0.248 0.000 0.994 195 I CA -0.326 61.110 61.300 0.227 0.000 1.144 195 I CB 1.026 39.151 38.000 0.209 0.000 1.314 195 I HN 0.601 nan 8.210 nan 0.000 0.445 196 E N 6.973 127.280 120.200 0.178 0.000 2.343 196 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 196 E C -1.266 175.435 176.600 0.168 0.000 0.910 196 E CA -0.685 55.808 56.400 0.154 0.000 0.757 196 E CB 2.763 32.466 29.700 0.005 0.000 1.218 196 E HN 0.496 nan 8.360 nan 0.000 0.435 197 I N 3.710 124.391 120.570 0.184 0.000 2.322 197 I HA 0.059 4.229 4.170 -0.000 0.000 0.292 197 I C 1.235 177.402 176.117 0.083 0.000 1.060 197 I CA -0.231 61.172 61.300 0.173 0.000 1.309 197 I CB 0.493 38.626 38.000 0.221 0.000 1.415 197 I HN 0.344 nan 8.210 nan 0.000 0.492 198 K N 3.730 124.128 120.400 -0.004 0.000 2.167 198 K HA 0.036 4.355 4.320 -0.000 0.000 0.203 198 K C 0.562 177.114 176.600 -0.081 0.000 1.052 198 K CA 0.590 56.805 56.287 -0.120 0.000 0.956 198 K CB 0.045 32.338 32.500 -0.345 0.000 0.735 198 K HN 0.753 nan 8.250 nan 0.000 0.451 199 S N -0.282 115.389 115.700 -0.049 0.000 2.567 199 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 199 S C -1.190 173.341 174.600 -0.115 0.000 1.152 199 S CA -1.040 57.078 58.200 -0.137 0.000 0.835 199 S CB 1.636 64.751 63.200 -0.141 0.000 1.115 199 S HN 0.465 nan 8.310 nan 0.000 0.459 200 H N -1.530 117.391 119.070 -0.249 0.000 3.024 200 H HA 0.676 5.232 4.556 -0.000 0.000 0.324 200 H C -1.679 173.421 175.328 -0.380 0.000 1.347 200 H CA -0.730 55.091 56.048 -0.378 0.000 1.182 200 H CB -0.009 29.354 29.762 -0.664 0.000 1.889 200 H HN 0.656 nan 8.280 nan 0.000 0.528 201 D N 0.353 120.624 120.400 -0.216 0.000 2.451 201 D HA 0.196 4.836 4.640 -0.000 0.000 0.259 201 D C 0.948 177.170 176.300 -0.129 0.000 1.201 201 D CA -0.860 53.030 54.000 -0.183 0.000 1.028 201 D CB 0.899 41.629 40.800 -0.117 0.000 1.095 201 D HN 0.447 nan 8.370 nan 0.000 0.539 202 K N 0.000 120.343 120.400 -0.095 0.000 2.044 202 K HA -0.211 4.109 4.320 -0.000 0.000 0.224 202 K C 0.941 177.543 176.600 0.004 0.000 1.056 202 K CA 2.314 58.576 56.287 -0.042 0.000 0.962 202 K CB -0.750 31.732 32.500 -0.030 0.000 0.730 202 K HN 0.779 nan 8.250 nan 0.000 0.453 203 D N -1.990 118.421 120.400 0.018 0.000 2.358 203 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 203 D C -0.333 176.080 176.300 0.189 0.000 1.123 203 D CA -0.488 53.571 54.000 0.098 0.000 0.833 203 D CB -0.460 40.360 40.800 0.033 0.000 0.946 203 D HN 0.253 nan 8.370 nan 0.000 0.505 204 Y N -0.477 119.765 120.300 -0.095 0.000 4.177 204 Y HA -0.313 4.237 4.550 -0.000 0.000 0.227 204 Y C 1.707 177.518 175.900 -0.147 0.000 1.154 204 Y CA 0.489 58.464 58.100 -0.209 0.000 1.887 204 Y CB -2.651 35.600 38.460 -0.348 0.000 1.594 204 Y HN 0.052 nan 8.280 nan 0.000 0.668 205 S N -0.762 114.949 115.700 0.017 0.000 2.402 205 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 205 S C 0.625 175.229 174.600 0.007 0.000 1.021 205 S CA 1.339 59.557 58.200 0.030 0.000 0.974 205 S CB -0.083 63.124 63.200 0.012 0.000 0.800 205 S HN 0.556 nan 8.310 nan 0.000 0.484 206 N N -0.106 118.564 118.700 -0.049 0.000 2.314 206 N HA 0.590 5.330 4.740 -0.000 0.000 0.294 206 N C -1.579 173.859 175.510 -0.119 0.000 1.029 206 N CA -0.329 52.682 53.050 -0.064 0.000 0.845 206 N CB 2.297 40.749 38.487 -0.058 0.000 1.321 206 N HN -0.148 nan 8.380 nan 0.000 0.481 207 V N 1.704 121.548 119.914 -0.116 0.000 2.686 207 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 207 V C -0.865 175.206 176.094 -0.038 0.000 1.065 207 V CA -0.867 61.355 62.300 -0.131 0.000 0.894 207 V CB 1.992 33.619 31.823 -0.327 0.000 1.004 207 V HN 0.676 nan 8.190 nan 0.000 0.424 208 N N 3.466 122.170 118.700 0.007 0.000 2.437 208 N HA 0.608 5.348 4.740 -0.000 0.000 0.259 208 N C -1.252 174.358 175.510 0.166 0.000 0.983 208 N CA -0.304 52.792 53.050 0.076 0.000 0.937 208 N CB 1.334 39.865 38.487 0.074 0.000 1.122 208 N HN 0.605 nan 8.380 nan 0.000 0.499 209 L N 3.972 125.322 121.223 0.211 0.000 2.346 209 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 209 L C -1.042 176.030 176.870 0.336 0.000 1.006 209 L CA -0.478 54.527 54.840 0.275 0.000 0.817 209 L CB 1.224 43.428 42.059 0.241 0.000 1.272 209 L HN 0.690 nan 8.230 nan 0.000 0.421 210 H N 3.393 122.511 119.070 0.079 0.000 2.747 210 H HA 0.550 5.106 4.556 -0.000 0.000 0.371 210 H C -1.317 174.058 175.328 0.078 0.000 1.161 210 H CA -0.876 55.205 56.048 0.055 0.000 1.167 210 H CB 2.719 32.501 29.762 0.033 0.000 1.732 210 H HN 0.545 nan 8.280 nan 0.000 0.544 211 E N 1.576 121.881 120.200 0.174 0.000 2.372 211 E HA 0.166 4.516 4.350 -0.000 0.000 0.279 211 E C -1.796 174.921 176.600 0.195 0.000 0.946 211 E CA -0.745 55.752 56.400 0.161 0.000 0.769 211 E CB 2.639 32.425 29.700 0.145 0.000 1.230 211 E HN 0.815 nan 8.360 nan 0.000 0.442 212 H N 0.578 119.727 119.070 0.132 0.000 2.856 212 H HA 0.828 5.384 4.556 -0.000 0.000 0.355 212 H C -1.928 173.469 175.328 0.114 0.000 1.079 212 H CA -0.462 55.654 56.048 0.113 0.000 1.240 212 H CB 1.736 31.556 29.762 0.096 0.000 1.701 212 H HN 0.521 nan 8.280 nan 0.000 0.527 213 A N 3.228 126.110 122.820 0.104 0.000 2.515 213 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 213 A C -1.209 176.367 177.584 -0.013 0.000 1.059 213 A CA -0.855 51.137 52.037 -0.075 0.000 0.698 213 A CB 1.711 20.591 19.000 -0.201 0.000 1.289 213 A HN 0.816 nan 8.150 nan 0.000 0.404 214 E N 0.243 120.397 120.200 -0.077 0.000 2.290 214 E HA 0.557 4.907 4.350 -0.000 0.000 0.274 214 E C -0.599 175.955 176.600 -0.075 0.000 0.889 214 E CA -0.738 55.635 56.400 -0.044 0.000 0.760 214 E CB 2.342 32.069 29.700 0.045 0.000 1.206 214 E HN 0.951 nan 8.360 nan 0.000 0.419 215 A N 3.090 125.778 122.820 -0.221 0.000 2.293 215 A HA 0.654 4.974 4.320 -0.000 0.000 0.302 215 A C -0.597 177.025 177.584 0.063 0.000 1.119 215 A CA -0.315 51.573 52.037 -0.249 0.000 0.823 215 A CB 0.501 18.931 19.000 -0.949 0.000 1.097 215 A HN 0.739 nan 8.150 nan 0.000 0.491 216 H N -1.116 117.977 119.070 0.039 0.000 3.014 216 H HA 0.750 5.306 4.556 -0.000 0.000 0.337 216 H C -0.940 174.566 175.328 0.298 0.000 1.320 216 H CA -0.224 55.893 56.048 0.114 0.000 1.128 216 H CB 0.869 30.671 29.762 0.066 0.000 1.862 216 H HN 0.916 nan 8.280 nan 0.000 0.536 217 S N 0.000 115.889 115.700 0.315 0.000 2.498 217 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 217 S CA 0.000 58.410 58.200 0.350 0.000 1.107 217 S CB 0.000 63.335 63.200 0.225 0.000 0.593 217 S HN 0.000 nan 8.310 nan 0.000 0.517