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 3lsa_1_D DATA FIRST_RESID -8 DATA SEQUENCE HHHHHHTDPM SVIKPDMKIK LRMEGAVNGH PFAIEGVGLG KPFEGKQSMD DATA SEQUENCE LKVKEGGPLP FAYDILTMAF XXXNRVFAKY PENIVDYFKQ SFPEGYSWER DATA SEQUENCE SMIYEDGGIC NATNDITLDG DCYICEIRFD GVNFPANGPV MQKRTVKWEL DATA SEQUENCE STEKLYVRDG VLKSDGNYAL SLEGGGHYRC DFKTTYKAKK VVQLPDYHSV DATA SEQUENCE DHHIEIISHD KDYSNVNLHE HAEAHSE 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 -8 H HA 0.000 nan 4.556 nan 0.000 0.296 -8 H C 0.000 175.357 175.328 0.048 0.000 0.993 -8 H CA 0.000 56.056 56.048 0.013 0.000 1.023 -8 H CB 0.000 29.762 29.762 0.000 0.000 1.292 -7 H N 1.398 120.492 119.070 0.040 0.000 2.352 -7 H HA -0.067 4.489 4.556 0.001 0.000 0.299 -7 H C 0.148 175.403 175.328 -0.121 0.000 1.097 -7 H CA 1.718 57.714 56.048 -0.086 0.000 1.311 -7 H CB 0.421 30.064 29.762 -0.199 0.000 1.377 -7 H HN 0.379 nan 8.280 nan 0.000 0.504 -6 H N 0.233 119.355 119.070 0.087 0.000 2.519 -6 H HA 0.056 4.612 4.556 0.001 0.000 0.316 -6 H C 1.132 176.352 175.328 -0.180 0.000 1.065 -6 H CA 0.161 56.112 56.048 -0.160 0.000 1.264 -6 H CB 0.748 30.195 29.762 -0.525 0.000 1.413 -6 H HN 0.633 nan 8.280 nan 0.000 0.465 -5 H N 3.875 122.910 119.070 -0.059 0.000 2.521 -5 H HA -0.121 4.435 4.556 0.001 0.000 0.286 -5 H C 1.180 176.497 175.328 -0.019 0.000 1.034 -5 H CA 1.216 57.246 56.048 -0.029 0.000 1.278 -5 H CB -0.226 29.531 29.762 -0.010 0.000 1.386 -5 H HN 0.725 nan 8.280 nan 0.000 0.567 -4 H N -0.443 118.405 119.070 -0.370 0.000 2.543 -4 H HA -0.061 4.495 4.556 0.001 0.000 0.286 -4 H C 1.531 176.776 175.328 -0.138 0.000 1.037 -4 H CA 1.275 57.151 56.048 -0.286 0.000 1.250 -4 H CB -0.640 28.946 29.762 -0.294 0.000 1.373 -4 H HN 0.400 nan 8.280 nan 0.000 0.580 -3 H N 0.154 119.165 119.070 -0.099 0.000 2.372 -3 H HA 0.024 4.580 4.556 0.001 0.000 0.301 -3 H C 1.448 176.604 175.328 -0.287 0.000 1.065 -3 H CA 2.129 58.040 56.048 -0.228 0.000 1.364 -3 H CB 0.224 29.698 29.762 -0.479 0.000 1.406 -3 H HN 0.692 nan 8.280 nan 0.000 0.521 -2 T N -2.076 112.428 114.554 -0.083 0.000 3.043 -2 T HA 0.029 4.380 4.350 0.001 0.000 0.272 -2 T C 0.292 174.994 174.700 0.003 0.000 0.990 -2 T CA -0.359 61.699 62.100 -0.070 0.000 0.897 -2 T CB 0.204 69.029 68.868 -0.071 0.000 1.111 -2 T HN -0.036 nan 8.240 nan 0.000 0.529 -1 D N 3.042 123.466 120.400 0.040 0.000 2.371 -1 D HA 0.227 4.867 4.640 0.001 0.000 0.256 -1 D C -1.382 174.951 176.300 0.054 0.000 1.193 -1 D CA -2.083 51.968 54.000 0.086 0.000 0.881 -1 D CB 1.484 42.389 40.800 0.175 0.000 1.143 -1 D HN -0.021 nan 8.370 nan 0.000 0.473 0 P HA -0.125 nan 4.420 nan 0.000 0.217 0 P C 1.067 178.389 177.300 0.038 0.000 1.148 0 P CA 1.281 64.401 63.100 0.033 0.000 0.828 0 P CB 0.091 31.808 31.700 0.028 0.000 0.783 1 M N -1.483 118.148 119.600 0.051 0.000 2.505 1 M HA 0.076 4.557 4.480 0.001 0.000 0.230 1 M C 0.701 177.033 176.300 0.054 0.000 1.153 1 M CA -0.067 55.263 55.300 0.050 0.000 0.997 1 M CB -0.156 32.478 32.600 0.055 0.000 1.606 1 M HN -0.173 nan 8.290 nan 0.000 0.481 2 S N 1.105 116.838 115.700 0.055 0.000 2.546 2 S HA 0.062 4.533 4.470 0.001 0.000 0.290 2 S C 1.221 175.844 174.600 0.039 0.000 1.290 2 S CA -0.443 57.785 58.200 0.047 0.000 1.069 2 S CB 0.785 64.020 63.200 0.059 0.000 0.846 2 S HN 0.355 nan 8.310 nan 0.000 0.495 3 V N 4.450 124.379 119.914 0.024 0.000 3.541 3 V HA 0.338 4.458 4.120 0.001 0.000 0.267 3 V C 0.522 176.584 176.094 -0.053 0.000 1.213 3 V CA 0.164 62.459 62.300 -0.009 0.000 1.149 3 V CB -0.487 31.337 31.823 0.003 0.000 0.822 3 V HN 0.739 nan 8.190 nan 0.000 0.462 4 I N 2.777 123.332 120.570 -0.025 0.000 2.301 4 I HA 0.489 4.660 4.170 0.001 0.000 0.292 4 I C 0.153 176.342 176.117 0.120 0.000 1.046 4 I CA -0.061 61.193 61.300 -0.076 0.000 1.282 4 I CB 0.439 38.296 38.000 -0.238 0.000 1.409 4 I HN 0.230 nan 8.210 nan 0.000 0.484 5 K N 7.924 128.368 120.400 0.073 0.000 2.139 5 K HA 0.446 4.766 4.320 0.001 0.000 0.243 5 K C -1.696 175.055 176.600 0.253 0.000 0.983 5 K CA -1.966 54.422 56.287 0.168 0.000 0.890 5 K CB 1.027 33.567 32.500 0.067 0.000 1.090 5 K HN 0.074 nan 8.250 nan 0.000 0.445 6 P HA -0.068 nan 4.420 nan 0.000 0.220 6 P C -0.557 176.865 177.300 0.202 0.000 1.148 6 P CA 1.321 64.611 63.100 0.316 0.000 0.803 6 P CB 0.391 32.217 31.700 0.210 0.000 0.782 7 D N -0.397 120.088 120.400 0.141 0.000 2.502 7 D HA 0.331 4.971 4.640 0.001 0.000 0.249 7 D C 0.044 176.408 176.300 0.106 0.000 1.092 7 D CA -0.144 53.929 54.000 0.121 0.000 0.839 7 D CB 1.540 42.391 40.800 0.084 0.000 1.264 7 D HN -0.128 nan 8.370 nan 0.000 0.511 8 M N 1.071 120.769 119.600 0.162 0.000 2.727 8 M HA 0.419 4.900 4.480 0.001 0.000 0.300 8 M C -0.146 176.256 176.300 0.171 0.000 1.246 8 M CA -0.850 54.542 55.300 0.155 0.000 0.835 8 M CB 2.165 34.933 32.600 0.280 0.000 1.755 8 M HN 0.029 nan 8.290 nan 0.000 0.473 9 K N 1.115 121.587 120.400 0.121 0.000 2.258 9 K HA 0.835 5.156 4.320 0.001 0.000 0.236 9 K C -1.015 175.704 176.600 0.197 0.000 1.008 9 K CA -0.593 55.758 56.287 0.108 0.000 0.869 9 K CB 1.827 34.350 32.500 0.039 0.000 1.171 9 K HN 0.639 nan 8.250 nan 0.000 0.447 10 I N 0.977 121.633 120.570 0.145 0.000 2.569 10 I HA 0.327 4.497 4.170 0.001 0.000 0.290 10 I C -0.656 175.525 176.117 0.107 0.000 1.088 10 I CA -0.656 60.754 61.300 0.182 0.000 1.047 10 I CB 2.225 40.306 38.000 0.136 0.000 1.237 10 I HN 0.202 nan 8.210 nan 0.000 0.421 11 K N 6.655 127.125 120.400 0.117 0.000 2.426 11 K HA 0.760 5.080 4.320 0.001 0.000 0.254 11 K C -1.552 175.108 176.600 0.101 0.000 0.936 11 K CA -0.760 55.576 56.287 0.083 0.000 0.801 11 K CB 2.716 35.252 32.500 0.061 0.000 1.139 11 K HN 0.437 nan 8.250 nan 0.000 0.424 12 L N -0.579 120.701 121.223 0.095 0.000 2.424 12 L HA 0.694 5.034 4.340 0.001 0.000 0.258 12 L C -1.053 175.887 176.870 0.116 0.000 0.995 12 L CA -0.861 54.053 54.840 0.122 0.000 0.821 12 L CB 2.029 44.200 42.059 0.186 0.000 1.383 12 L HN 0.583 nan 8.230 nan 0.000 0.410 13 R N 2.529 123.102 120.500 0.121 0.000 2.538 13 R HA 0.724 5.065 4.340 0.001 0.000 0.292 13 R C -1.618 174.766 176.300 0.141 0.000 1.008 13 R CA -0.685 55.488 56.100 0.122 0.000 0.896 13 R CB 1.783 32.125 30.300 0.070 0.000 1.187 13 R HN 1.003 nan 8.270 nan 0.000 0.440 14 M N 3.687 123.410 119.600 0.204 0.000 2.268 14 M HA 0.384 4.864 4.480 0.001 0.000 0.344 14 M C -1.257 175.060 176.300 0.027 0.000 1.106 14 M CA -0.248 55.145 55.300 0.154 0.000 1.010 14 M CB 1.601 34.372 32.600 0.285 0.000 1.649 14 M HN 0.637 nan 8.290 nan 0.000 0.443 15 E N 2.757 122.913 120.200 -0.075 0.000 2.212 15 E HA 0.802 5.153 4.350 0.001 0.000 0.268 15 E C -0.606 175.798 176.600 -0.327 0.000 0.902 15 E CA -0.780 55.497 56.400 -0.204 0.000 0.779 15 E CB 2.421 32.048 29.700 -0.121 0.000 1.172 15 E HN 0.928 nan 8.360 nan 0.000 0.409 16 G N 0.428 108.842 108.800 -0.645 0.000 2.550 16 G HA2 0.693 4.653 3.960 0.001 0.000 0.293 16 G HA3 0.693 4.653 3.960 0.001 0.000 0.293 16 G C -1.829 172.762 174.900 -0.516 0.000 1.402 16 G CA -0.222 44.515 45.100 -0.605 0.000 0.784 16 G HN 0.581 nan 8.290 nan 0.000 0.482 17 A N -1.136 121.687 122.820 0.005 0.000 2.574 17 A HA 0.816 5.137 4.320 0.001 0.000 0.297 17 A C -1.581 176.237 177.584 0.392 0.000 1.062 17 A CA -0.543 51.657 52.037 0.272 0.000 0.686 17 A CB 2.003 21.082 19.000 0.131 0.000 1.285 17 A HN 1.592 nan 8.150 nan 0.000 0.403 18 V N 2.277 122.399 119.914 0.346 0.000 2.531 18 V HA 0.392 4.512 4.120 0.001 0.000 0.301 18 V C -0.109 176.075 176.094 0.151 0.000 1.034 18 V CA -0.590 61.762 62.300 0.087 0.000 0.865 18 V CB 1.447 32.934 31.823 -0.561 0.000 0.995 18 V HN 1.005 nan 8.190 nan 0.000 0.424 19 N N 3.784 122.581 118.700 0.163 0.000 2.721 19 N HA -0.216 4.524 4.740 0.001 0.000 0.249 19 N C 1.153 176.752 175.510 0.149 0.000 1.072 19 N CA 1.873 55.013 53.050 0.151 0.000 0.710 19 N CB -1.063 37.511 38.487 0.146 0.000 0.993 19 N HN 1.565 nan 8.380 nan 0.000 0.547 20 G N -1.425 107.465 108.800 0.150 0.000 2.179 20 G HA2 -0.369 3.592 3.960 0.001 0.000 0.260 20 G HA3 -0.369 3.592 3.960 0.001 0.000 0.260 20 G C -0.168 174.839 174.900 0.179 0.000 0.977 20 G CA 0.636 45.816 45.100 0.133 0.000 0.641 20 G HN 0.928 nan 8.290 nan 0.000 0.533 21 H N 2.274 121.432 119.070 0.147 0.000 2.690 21 H HA 0.557 5.113 4.556 0.001 0.000 0.289 21 H C -1.977 173.516 175.328 0.274 0.000 1.089 21 H CA -1.485 54.676 56.048 0.188 0.000 1.299 21 H CB 1.487 31.373 29.762 0.206 0.000 1.405 21 H HN 0.207 nan 8.280 nan 0.000 0.463 22 P HA 0.145 nan 4.420 nan 0.000 0.274 22 P C -1.120 176.272 177.300 0.152 0.000 1.231 22 P CA -0.083 63.039 63.100 0.037 0.000 0.790 22 P CB 0.969 32.636 31.700 -0.056 0.000 0.951 23 F N -1.737 118.267 119.950 0.089 0.000 2.741 23 F HA 0.820 5.348 4.527 0.001 0.000 0.313 23 F C -2.084 173.785 175.800 0.115 0.000 1.153 23 F CA -1.417 56.660 58.000 0.127 0.000 0.931 23 F CB 0.802 39.957 39.000 0.258 0.000 1.335 23 F HN 0.522 nan 8.300 nan 0.000 0.460 24 A N 1.619 124.580 122.820 0.236 0.000 2.520 24 A HA 0.854 5.175 4.320 0.001 0.000 0.298 24 A C -1.815 175.939 177.584 0.283 0.000 1.051 24 A CA -0.696 51.419 52.037 0.130 0.000 0.690 24 A CB 1.468 20.498 19.000 0.051 0.000 1.281 24 A HN 0.848 nan 8.150 nan 0.000 0.402 25 I N 1.144 121.886 120.570 0.286 0.000 2.619 25 I HA 0.387 4.558 4.170 0.001 0.000 0.292 25 I C -0.486 175.751 176.117 0.200 0.000 1.100 25 I CA -0.242 61.233 61.300 0.291 0.000 1.043 25 I CB 2.484 40.758 38.000 0.457 0.000 1.239 25 I HN 0.744 nan 8.210 nan 0.000 0.420 26 E N 3.257 123.527 120.200 0.115 0.000 2.227 26 E HA 0.731 5.082 4.350 0.001 0.000 0.268 26 E C -0.488 176.117 176.600 0.008 0.000 0.907 26 E CA -0.791 55.652 56.400 0.071 0.000 0.786 26 E CB 2.677 32.412 29.700 0.058 0.000 1.191 26 E HN 0.750 nan 8.360 nan 0.000 0.411 27 G N 0.431 109.231 108.800 0.000 0.000 2.612 27 G HA2 0.574 4.534 3.960 0.001 0.000 0.298 27 G HA3 0.574 4.534 3.960 0.001 0.000 0.298 27 G C -1.340 173.557 174.900 -0.005 0.000 1.336 27 G CA -0.424 44.647 45.100 -0.048 0.000 0.953 27 G HN 0.300 nan 8.290 nan 0.000 0.482 28 V N 0.227 120.132 119.914 -0.016 0.000 2.686 28 V HA 0.942 5.062 4.120 0.001 0.000 0.306 28 V C 0.467 176.554 176.094 -0.012 0.000 1.065 28 V CA 0.072 62.373 62.300 0.001 0.000 0.894 28 V CB 1.490 33.315 31.823 0.003 0.000 1.004 28 V HN 1.313 nan 8.190 nan 0.000 0.424 29 G N 3.144 111.940 108.800 -0.006 0.000 2.721 29 G HA2 0.848 4.808 3.960 0.001 0.000 0.296 29 G HA3 0.848 4.808 3.960 0.001 0.000 0.296 29 G C -1.975 172.903 174.900 -0.037 0.000 1.383 29 G CA -0.696 44.381 45.100 -0.038 0.000 0.788 29 G HN 0.590 nan 8.290 nan 0.000 0.500 30 L N -0.553 120.616 121.223 -0.090 0.000 2.434 30 L HA 0.827 5.167 4.340 0.001 0.000 0.260 30 L C 0.225 176.991 176.870 -0.174 0.000 0.983 30 L CA -0.751 54.047 54.840 -0.069 0.000 0.820 30 L CB 2.493 44.527 42.059 -0.041 0.000 1.361 30 L HN 0.983 nan 8.230 nan 0.000 0.410 31 G N 0.922 109.668 108.800 -0.090 0.000 2.682 31 G HA2 0.580 4.541 3.960 0.001 0.000 0.290 31 G HA3 0.580 4.541 3.960 0.001 0.000 0.290 31 G C -1.784 173.248 174.900 0.220 0.000 1.425 31 G CA -0.579 44.429 45.100 -0.154 0.000 0.807 31 G HN 0.404 nan 8.290 nan 0.000 0.482 32 K N 1.496 122.053 120.400 0.263 0.000 2.579 32 K HA 0.283 4.603 4.320 0.001 0.000 0.225 32 K C -2.062 174.713 176.600 0.291 0.000 0.992 32 K CA -1.631 54.811 56.287 0.258 0.000 1.018 32 K CB 3.013 35.612 32.500 0.165 0.000 1.249 32 K HN 0.084 nan 8.250 nan 0.000 0.489 33 P HA -0.134 nan 4.420 nan 0.000 0.216 33 P C 0.586 177.741 177.300 -0.242 0.000 1.150 33 P CA 1.213 64.163 63.100 -0.250 0.000 0.837 33 P CB 0.120 31.406 31.700 -0.690 0.000 0.786 34 F N -0.350 119.655 119.950 0.091 0.000 2.558 34 F HA -0.016 4.512 4.527 0.001 0.000 0.298 34 F C 2.003 177.886 175.800 0.139 0.000 1.119 34 F CA 0.901 58.978 58.000 0.128 0.000 1.451 34 F CB -0.599 38.485 39.000 0.140 0.000 1.091 34 F HN -0.014 nan 8.300 nan 0.000 0.563 35 E N -0.388 119.970 120.200 0.263 0.000 2.400 35 E HA 0.156 4.506 4.350 0.001 0.000 0.195 35 E C 1.463 178.160 176.600 0.161 0.000 1.012 35 E CA 0.427 56.941 56.400 0.190 0.000 0.875 35 E CB 0.180 29.971 29.700 0.151 0.000 0.859 35 E HN 0.299 nan 8.360 nan 0.000 0.498 36 G N 2.265 111.172 108.800 0.178 0.000 2.256 36 G HA2 -0.291 3.670 3.960 0.001 0.000 0.272 36 G HA3 -0.291 3.670 3.960 0.001 0.000 0.272 36 G C -0.314 174.700 174.900 0.190 0.000 1.076 36 G CA 0.397 45.606 45.100 0.180 0.000 0.882 36 G HN 0.104 nan 8.290 nan 0.000 0.497 37 K N -0.303 120.203 120.400 0.176 0.000 2.464 37 K HA 0.664 4.985 4.320 0.001 0.000 0.253 37 K C -0.032 176.521 176.600 -0.079 0.000 0.933 37 K CA -0.818 55.517 56.287 0.080 0.000 0.801 37 K CB 1.992 34.524 32.500 0.053 0.000 1.271 37 K HN 0.558 nan 8.250 nan 0.000 0.430 38 Q N -0.411 119.266 119.800 -0.206 0.000 2.435 38 Q HA 0.621 4.962 4.340 0.001 0.000 0.282 38 Q C -1.447 174.340 176.000 -0.356 0.000 1.020 38 Q CA -1.065 54.488 55.803 -0.417 0.000 0.820 38 Q CB 2.092 30.372 28.738 -0.763 0.000 1.436 38 Q HN 0.585 nan 8.270 nan 0.000 0.395 39 S N 1.433 116.920 115.700 -0.354 0.000 2.569 39 S HA 0.891 5.362 4.470 0.001 0.000 0.280 39 S C -0.449 174.073 174.600 -0.130 0.000 1.111 39 S CA -0.853 57.174 58.200 -0.288 0.000 0.887 39 S CB 1.613 64.516 63.200 -0.494 0.000 1.095 39 S HN 0.861 nan 8.310 nan 0.000 0.476 40 M N 0.308 119.893 119.600 -0.025 0.000 2.520 40 M HA 0.676 5.156 4.480 0.001 0.000 0.283 40 M C -2.306 173.984 176.300 -0.017 0.000 1.237 40 M CA -0.663 54.617 55.300 -0.033 0.000 0.885 40 M CB 2.109 34.678 32.600 -0.051 0.000 1.727 40 M HN 0.355 nan 8.290 nan 0.000 0.468 41 D N 2.952 123.330 120.400 -0.036 0.000 2.256 41 D HA 0.695 5.335 4.640 0.001 0.000 0.240 41 D C -1.222 175.032 176.300 -0.077 0.000 1.062 41 D CA -0.065 53.908 54.000 -0.044 0.000 0.832 41 D CB 2.250 43.032 40.800 -0.029 0.000 1.135 41 D HN 0.572 nan 8.370 nan 0.000 0.484 42 L N 2.068 123.233 121.223 -0.096 0.000 2.362 42 L HA 0.451 4.791 4.340 0.001 0.000 0.275 42 L C -0.160 176.689 176.870 -0.035 0.000 0.998 42 L CA -0.883 53.883 54.840 -0.123 0.000 0.820 42 L CB 1.785 43.705 42.059 -0.231 0.000 1.270 42 L HN 0.036 nan 8.230 nan 0.000 0.415 43 K N 2.203 122.606 120.400 0.005 0.000 2.426 43 K HA 0.489 4.809 4.320 0.001 0.000 0.254 43 K C -1.211 175.449 176.600 0.101 0.000 0.936 43 K CA -0.499 55.815 56.287 0.044 0.000 0.801 43 K CB 1.894 34.410 32.500 0.026 0.000 1.139 43 K HN 0.249 nan 8.250 nan 0.000 0.424 44 V N 6.494 126.487 119.914 0.132 0.000 2.479 44 V HA 0.091 4.211 4.120 0.001 0.000 0.281 44 V C 0.790 176.962 176.094 0.129 0.000 1.031 44 V CA 0.081 62.482 62.300 0.168 0.000 1.038 44 V CB 0.918 32.841 31.823 0.167 0.000 0.981 44 V HN 0.758 nan 8.190 nan 0.000 0.478 45 K N 3.103 123.588 120.400 0.141 0.000 2.335 45 K HA 0.308 4.628 4.320 0.001 0.000 0.195 45 K C 0.331 176.991 176.600 0.100 0.000 1.058 45 K CA 0.433 56.781 56.287 0.101 0.000 0.988 45 K CB 0.790 33.342 32.500 0.087 0.000 0.880 45 K HN 0.730 nan 8.250 nan 0.000 0.513 46 E N -1.061 119.221 120.200 0.137 0.000 2.356 46 E HA 0.443 4.793 4.350 0.001 0.000 0.275 46 E C -0.314 176.403 176.600 0.195 0.000 0.904 46 E CA -0.269 56.206 56.400 0.124 0.000 0.757 46 E CB 2.144 31.895 29.700 0.086 0.000 1.232 46 E HN 0.151 nan 8.360 nan 0.000 0.442 47 G N 1.437 110.331 108.800 0.157 0.000 2.157 47 G HA2 -0.225 3.736 3.960 0.001 0.000 0.248 47 G HA3 -0.225 3.736 3.960 0.001 0.000 0.248 47 G C 0.432 175.511 174.900 0.298 0.000 0.979 47 G CA -0.185 45.053 45.100 0.229 0.000 0.650 47 G HN 0.745 nan 8.290 nan 0.000 0.529 48 G N 0.289 109.194 108.800 0.175 0.000 2.507 48 G HA2 0.664 4.624 3.960 0.001 0.000 0.271 48 G HA3 0.664 4.624 3.960 0.001 0.000 0.271 48 G C -1.236 173.716 174.900 0.087 0.000 1.189 48 G CA -0.426 44.738 45.100 0.106 0.000 0.859 48 G HN 0.319 nan 8.290 nan 0.000 0.542 49 P HA 0.222 nan 4.420 nan 0.000 0.276 49 P C -0.055 177.194 177.300 -0.085 0.000 1.230 49 P CA -0.374 62.721 63.100 -0.007 0.000 0.776 49 P CB 1.107 32.798 31.700 -0.015 0.000 0.888 50 L N 5.548 126.655 121.223 -0.193 0.000 2.499 50 L HA 0.067 4.408 4.340 0.001 0.000 0.273 50 L C -0.965 175.570 176.870 -0.558 0.000 1.195 50 L CA -1.112 53.423 54.840 -0.509 0.000 0.882 50 L CB 0.134 41.659 42.059 -0.891 0.000 1.133 50 L HN 0.329 nan 8.230 nan 0.000 0.483 51 P HA 0.041 nan 4.420 nan 0.000 0.257 51 P C -0.565 176.580 177.300 -0.259 0.000 1.281 51 P CA 0.305 63.204 63.100 -0.336 0.000 0.826 51 P CB -0.043 31.486 31.700 -0.285 0.000 1.237 52 F N -2.020 117.736 119.950 -0.324 0.000 2.640 52 F HA 0.812 5.340 4.527 0.001 0.000 0.324 52 F C -0.409 175.165 175.800 -0.376 0.000 1.077 52 F CA -2.438 55.349 58.000 -0.355 0.000 0.965 52 F CB 0.344 39.093 39.000 -0.418 0.000 1.351 52 F HN -0.226 nan 8.300 nan 0.000 0.487 53 A N 1.316 124.053 122.820 -0.139 0.000 2.537 53 A HA 0.055 4.376 4.320 0.001 0.000 0.260 53 A C 0.430 177.923 177.584 -0.151 0.000 1.082 53 A CA -0.082 51.818 52.037 -0.228 0.000 0.765 53 A CB -0.980 17.901 19.000 -0.198 0.000 1.019 53 A HN 0.976 nan 8.150 nan 0.000 0.507 54 Y N 1.809 121.810 120.300 -0.498 0.000 2.315 54 Y HA -0.231 4.319 4.550 0.001 0.000 0.288 54 Y C 1.623 177.492 175.900 -0.052 0.000 1.154 54 Y CA 2.387 60.290 58.100 -0.329 0.000 1.229 54 Y CB 0.188 38.341 38.460 -0.511 0.000 0.980 54 Y HN 0.791 nan 8.280 nan 0.000 0.540 55 D N 0.398 120.860 120.400 0.104 0.000 2.265 55 D HA -0.208 4.432 4.640 0.001 0.000 0.208 55 D C 2.076 178.648 176.300 0.453 0.000 0.977 55 D CA 1.698 55.852 54.000 0.256 0.000 0.871 55 D CB -0.473 40.319 40.800 -0.012 0.000 0.925 55 D HN 0.684 nan 8.370 nan 0.000 0.485 56 I N -2.218 118.508 120.570 0.259 0.000 2.916 56 I HA -0.101 4.069 4.170 0.001 0.000 0.267 56 I C 1.654 177.914 176.117 0.238 0.000 1.263 56 I CA 0.825 62.360 61.300 0.392 0.000 1.471 56 I CB -0.199 37.888 38.000 0.146 0.000 1.089 56 I HN -0.103 nan 8.210 nan 0.000 0.468 57 L N 0.978 122.169 121.223 -0.053 0.000 2.513 57 L HA 0.061 4.402 4.340 0.001 0.000 0.222 57 L C 2.688 179.462 176.870 -0.160 0.000 1.096 57 L CA 0.901 55.494 54.840 -0.411 0.000 0.857 57 L CB -0.564 41.083 42.059 -0.688 0.000 1.026 57 L HN 0.351 nan 8.230 nan 0.000 0.469 58 T N -2.386 112.298 114.554 0.216 0.000 2.821 58 T HA -0.155 4.196 4.350 0.001 0.000 0.267 58 T C 1.745 176.576 174.700 0.218 0.000 1.046 58 T CA 1.051 63.372 62.100 0.368 0.000 1.139 58 T CB -0.226 68.910 68.868 0.447 0.000 0.871 58 T HN 0.198 nan 8.240 nan 0.000 0.454 59 M N 0.826 120.487 119.600 0.101 0.000 2.562 59 M HA 0.280 4.760 4.480 0.001 0.000 0.257 59 M C 2.752 179.111 176.300 0.099 0.000 1.099 59 M CA 0.846 56.152 55.300 0.011 0.000 1.099 59 M CB -0.367 32.158 32.600 -0.126 0.000 1.427 59 M HN 0.479 nan 8.290 nan 0.000 0.489 60 A N 0.640 123.539 122.820 0.132 0.000 1.929 60 A HA 0.054 4.374 4.320 0.001 0.000 0.216 60 A C 1.004 178.744 177.584 0.259 0.000 1.176 60 A CA 0.630 52.829 52.037 0.270 0.000 0.628 60 A CB -0.459 18.672 19.000 0.219 0.000 0.816 60 A HN 0.312 nan 8.150 nan 0.000 0.444 66 R N 2.097 122.542 120.500 -0.093 0.000 2.323 66 R HA 0.201 4.541 4.340 0.001 0.000 0.198 66 R C 1.379 177.407 176.300 -0.454 0.000 0.988 66 R CA 0.463 56.229 56.100 -0.558 0.000 1.041 66 R CB -0.460 28.845 30.300 -1.659 0.000 0.926 66 R HN 0.455 nan 8.270 nan 0.000 0.476 67 V N -0.049 119.693 119.914 -0.287 0.000 2.594 67 V HA -0.115 4.005 4.120 0.001 0.000 0.253 67 V C 0.128 175.887 176.094 -0.559 0.000 1.069 67 V CA 1.235 63.282 62.300 -0.422 0.000 1.082 67 V CB -0.264 31.170 31.823 -0.649 0.000 0.680 67 V HN 0.165 nan 8.190 nan 0.000 0.469 68 F N 1.277 121.127 119.950 -0.168 0.000 2.606 68 F HA 0.641 5.168 4.527 0.001 0.000 0.347 68 F C 0.369 176.147 175.800 -0.036 0.000 1.207 68 F CA 0.294 58.235 58.000 -0.100 0.000 1.306 68 F CB -0.273 38.682 39.000 -0.074 0.000 1.657 68 F HN 0.109 nan 8.300 nan 0.000 0.606 69 A N 1.400 124.275 122.820 0.092 0.000 2.455 69 A HA 0.514 4.834 4.320 0.001 0.000 0.300 69 A C -0.725 176.955 177.584 0.160 0.000 1.040 69 A CA -1.030 51.065 52.037 0.097 0.000 0.697 69 A CB 1.230 20.272 19.000 0.071 0.000 1.265 69 A HN 0.286 nan 8.150 nan 0.000 0.407 70 K N 2.373 122.836 120.400 0.106 0.000 2.292 70 K HA 0.355 4.675 4.320 0.001 0.000 0.290 70 K C -1.586 175.086 176.600 0.120 0.000 1.083 70 K CA 0.076 56.462 56.287 0.164 0.000 0.918 70 K CB 0.097 32.676 32.500 0.133 0.000 1.089 70 K HN 0.649 nan 8.250 nan 0.000 0.473 71 Y N 5.754 126.155 120.300 0.168 0.000 2.326 71 Y HA 0.229 4.779 4.550 0.001 0.000 0.337 71 Y C -1.547 174.479 175.900 0.209 0.000 1.023 71 Y CA -1.825 56.377 58.100 0.169 0.000 1.143 71 Y CB 0.965 39.529 38.460 0.173 0.000 1.183 71 Y HN 0.628 nan 8.280 nan 0.000 0.485 72 P HA -0.013 nan 4.420 nan 0.000 0.274 72 P C 0.472 177.898 177.300 0.210 0.000 1.246 72 P CA -0.195 63.011 63.100 0.176 0.000 0.795 72 P CB 1.102 32.862 31.700 0.100 0.000 1.006 73 E N 1.058 121.332 120.200 0.124 0.000 2.265 73 E HA -0.167 4.184 4.350 0.001 0.000 0.196 73 E C 0.997 177.644 176.600 0.078 0.000 0.996 73 E CA 0.991 57.451 56.400 0.101 0.000 0.832 73 E CB -0.123 29.557 29.700 -0.033 0.000 0.756 73 E HN 0.449 nan 8.360 nan 0.000 0.491 74 N N 0.361 119.092 118.700 0.052 0.000 2.383 74 N HA 0.002 4.743 4.740 0.001 0.000 0.192 74 N C 0.333 175.853 175.510 0.016 0.000 1.141 74 N CA 0.099 53.151 53.050 0.005 0.000 0.851 74 N CB 0.060 38.548 38.487 0.002 0.000 0.976 74 N HN 0.093 nan 8.380 nan 0.000 0.465 75 I N 0.758 121.383 120.570 0.092 0.000 2.436 75 I HA 0.248 4.418 4.170 0.001 0.000 0.289 75 I C -0.269 175.969 176.117 0.202 0.000 1.010 75 I CA -1.307 60.049 61.300 0.095 0.000 1.098 75 I CB 2.582 40.622 38.000 0.067 0.000 1.266 75 I HN -0.305 nan 8.210 nan 0.000 0.434 76 V N 4.417 124.408 119.914 0.128 0.000 2.599 76 V HA -0.042 4.079 4.120 0.001 0.000 0.300 76 V C 0.199 176.354 176.094 0.101 0.000 1.034 76 V CA 0.402 62.873 62.300 0.285 0.000 1.115 76 V CB 0.725 32.657 31.823 0.180 0.000 0.934 76 V HN 0.670 nan 8.190 nan 0.000 0.485 77 D N 3.467 123.904 120.400 0.060 0.000 2.473 77 D HA 0.117 4.757 4.640 0.001 0.000 0.226 77 D C 0.443 176.451 176.300 -0.488 0.000 1.089 77 D CA -0.438 53.159 54.000 -0.672 0.000 0.883 77 D CB 0.652 41.034 40.800 -0.697 0.000 1.029 77 D HN 0.550 nan 8.370 nan 0.000 0.517 78 Y N 3.783 123.674 120.300 -0.683 0.000 2.224 78 Y HA -0.178 4.373 4.550 0.001 0.000 0.289 78 Y C 1.104 176.492 175.900 -0.852 0.000 1.146 78 Y CA 1.705 59.352 58.100 -0.755 0.000 1.182 78 Y CB -0.069 37.764 38.460 -1.046 0.000 0.983 78 Y HN 0.359 nan 8.280 nan 0.000 0.524 79 F N -0.183 119.502 119.950 -0.441 0.000 2.149 79 F HA -0.025 4.502 4.527 0.001 0.000 0.294 79 F C 2.253 177.840 175.800 -0.355 0.000 1.095 79 F CA 1.192 58.873 58.000 -0.531 0.000 1.276 79 F CB -0.499 38.203 39.000 -0.496 0.000 1.023 79 F HN -0.249 nan 8.300 nan 0.000 0.480 80 K N 0.241 120.447 120.400 -0.323 0.000 2.211 80 K HA -0.158 4.162 4.320 0.001 0.000 0.203 80 K C 1.933 178.301 176.600 -0.386 0.000 1.050 80 K CA 1.047 57.040 56.287 -0.489 0.000 0.945 80 K CB -0.278 31.537 32.500 -1.142 0.000 0.732 80 K HN 0.396 nan 8.250 nan 0.000 0.451 81 Q N 0.009 119.599 119.800 -0.351 0.000 2.224 81 Q HA -0.058 4.283 4.340 0.001 0.000 0.203 81 Q C 1.774 177.654 176.000 -0.200 0.000 0.970 81 Q CA 1.058 56.752 55.803 -0.182 0.000 0.865 81 Q CB 0.165 28.799 28.738 -0.173 0.000 0.922 81 Q HN 0.164 nan 8.270 nan 0.000 0.445 82 S N -0.046 115.456 115.700 -0.330 0.000 2.481 82 S HA 0.015 4.486 4.470 0.001 0.000 0.231 82 S C 0.166 174.508 174.600 -0.430 0.000 0.996 82 S CA 0.359 58.295 58.200 -0.440 0.000 0.942 82 S CB 0.028 62.867 63.200 -0.602 0.000 0.768 82 S HN 0.150 nan 8.310 nan 0.000 0.520 83 F N 1.911 121.829 119.950 -0.053 0.000 2.371 83 F HA 0.306 4.833 4.527 0.001 0.000 0.329 83 F C -1.187 174.600 175.800 -0.021 0.000 1.107 83 F CA -2.192 55.806 58.000 -0.003 0.000 1.137 83 F CB 0.479 39.497 39.000 0.030 0.000 1.214 83 F HN -0.117 nan 8.300 nan 0.000 0.536 84 P HA -0.046 nan 4.420 nan 0.000 0.231 84 P C 0.620 178.024 177.300 0.174 0.000 1.168 84 P CA 0.994 64.239 63.100 0.240 0.000 0.779 84 P CB 0.262 32.033 31.700 0.118 0.000 0.844 85 E N 0.476 120.685 120.200 0.015 0.000 2.058 85 E HA 0.088 4.438 4.350 0.001 0.000 0.194 85 E C 1.450 177.976 176.600 -0.123 0.000 0.997 85 E CA 1.544 57.917 56.400 -0.044 0.000 0.801 85 E CB -0.810 28.847 29.700 -0.072 0.000 0.746 85 E HN 0.348 nan 8.360 nan 0.000 0.450 86 G N -0.914 107.630 108.800 -0.428 0.000 2.548 86 G HA2 -0.055 3.905 3.960 0.001 0.000 0.208 86 G HA3 -0.055 3.905 3.960 0.001 0.000 0.208 86 G C -0.978 173.739 174.900 -0.304 0.000 1.308 86 G CA -0.449 44.216 45.100 -0.726 0.000 0.924 86 G HN 0.381 nan 8.290 nan 0.000 0.540 87 Y N -1.923 118.214 120.300 -0.272 0.000 2.725 87 Y HA 0.863 5.413 4.550 0.001 0.000 0.333 87 Y C -0.020 175.920 175.900 0.067 0.000 1.242 87 Y CA -0.488 57.575 58.100 -0.062 0.000 1.059 87 Y CB 0.897 39.370 38.460 0.023 0.000 1.306 87 Y HN 1.847 nan 8.280 nan 0.000 0.454 88 S N 0.805 116.581 115.700 0.126 0.000 2.634 88 S HA 0.838 5.308 4.470 0.001 0.000 0.296 88 S C -1.434 173.341 174.600 0.292 0.000 1.104 88 S CA -0.686 57.499 58.200 -0.025 0.000 0.920 88 S CB 2.098 65.271 63.200 -0.045 0.000 1.111 88 S HN 1.376 nan 8.310 nan 0.000 0.493 89 W N -0.129 121.231 121.300 0.099 0.000 3.031 89 W HA 0.797 5.457 4.660 0.001 0.000 0.337 89 W C -1.543 174.946 176.519 -0.049 0.000 1.187 89 W CA -0.848 56.527 57.345 0.051 0.000 1.166 89 W CB 0.901 30.392 29.460 0.052 0.000 1.437 89 W HN 0.719 nan 8.180 nan 0.000 0.551 90 E N 1.631 122.038 120.200 0.346 0.000 2.293 90 E HA 0.599 4.949 4.350 0.001 0.000 0.270 90 E C -1.251 175.446 176.600 0.162 0.000 0.879 90 E CA -1.064 55.465 56.400 0.216 0.000 0.756 90 E CB 3.470 33.202 29.700 0.053 0.000 1.208 90 E HN 0.399 nan 8.360 nan 0.000 0.428 91 R N 1.297 121.866 120.500 0.116 0.000 2.566 91 R HA 0.460 4.801 4.340 0.001 0.000 0.271 91 R C -1.510 174.695 176.300 -0.158 0.000 1.071 91 R CA -0.351 55.704 56.100 -0.075 0.000 0.915 91 R CB 1.758 31.953 30.300 -0.175 0.000 1.228 91 R HN 0.556 nan 8.270 nan 0.000 0.449 92 S N 3.628 119.194 115.700 -0.223 0.000 2.578 92 S HA 0.626 5.096 4.470 0.001 0.000 0.301 92 S C -0.730 173.631 174.600 -0.398 0.000 1.091 92 S CA -0.722 57.324 58.200 -0.257 0.000 1.032 92 S CB 1.596 64.689 63.200 -0.178 0.000 1.064 92 S HN 0.537 nan 8.310 nan 0.000 0.508 93 M N 2.790 122.150 119.600 -0.399 0.000 2.090 93 M HA 0.463 4.944 4.480 0.001 0.000 0.277 93 M C -1.435 174.690 176.300 -0.292 0.000 0.935 93 M CA 0.014 55.003 55.300 -0.518 0.000 0.966 93 M CB 1.245 33.447 32.600 -0.664 0.000 1.635 93 M HN 0.431 nan 8.290 nan 0.000 0.446 94 I N 3.426 123.825 120.570 -0.286 0.000 2.328 94 I HA 0.363 4.534 4.170 0.001 0.000 0.287 94 I C -0.974 175.010 176.117 -0.222 0.000 1.012 94 I CA -0.699 60.497 61.300 -0.175 0.000 1.195 94 I CB 0.731 38.654 38.000 -0.127 0.000 1.350 94 I HN 0.542 nan 8.210 nan 0.000 0.464 95 Y N 3.910 124.170 120.300 -0.066 0.000 2.335 95 Y HA 0.077 4.627 4.550 0.000 0.000 0.323 95 Y C 1.635 177.485 175.900 -0.082 0.000 1.224 95 Y CA -0.488 57.551 58.100 -0.102 0.000 1.241 95 Y CB 0.964 39.424 38.460 -0.000 0.000 1.235 95 Y HN 0.597 nan 8.280 nan 0.000 0.492 96 E N -0.417 119.807 120.200 0.041 0.000 2.338 96 E HA -0.168 4.182 4.350 0.001 0.000 0.197 96 E C 0.170 176.855 176.600 0.142 0.000 1.007 96 E CA 1.346 57.791 56.400 0.074 0.000 0.849 96 E CB -0.135 29.608 29.700 0.071 0.000 0.774 96 E HN 0.734 nan 8.360 nan 0.000 0.506 97 D N -0.375 120.173 120.400 0.247 0.000 2.342 97 D HA 0.134 4.774 4.640 0.001 0.000 0.221 97 D C 1.259 177.610 176.300 0.087 0.000 1.101 97 D CA 0.327 54.441 54.000 0.189 0.000 0.837 97 D CB 0.569 41.520 40.800 0.252 0.000 0.938 97 D HN 0.319 nan 8.370 nan 0.000 0.508 98 G N -0.614 108.211 108.800 0.042 0.000 2.213 98 G HA2 -0.164 3.796 3.960 0.001 0.000 0.226 98 G HA3 -0.164 3.796 3.960 0.001 0.000 0.226 98 G C 0.720 175.511 174.900 -0.182 0.000 0.992 98 G CA -0.156 44.914 45.100 -0.049 0.000 0.632 98 G HN 0.758 nan 8.290 nan 0.000 0.511 99 G N 0.155 108.757 108.800 -0.330 0.000 2.353 99 G HA2 0.473 4.433 3.960 0.001 0.000 0.239 99 G HA3 0.473 4.433 3.960 0.001 0.000 0.239 99 G C -0.123 174.449 174.900 -0.546 0.000 1.295 99 G CA 0.284 44.755 45.100 -1.048 0.000 0.884 99 G HN 0.805 nan 8.290 nan 0.000 0.537 100 I N 1.025 121.301 120.570 -0.489 0.000 2.533 100 I HA 0.255 4.425 4.170 0.001 0.000 0.290 100 I C -0.501 175.570 176.117 -0.078 0.000 1.056 100 I CA -0.675 60.535 61.300 -0.151 0.000 1.057 100 I CB 2.333 40.250 38.000 -0.138 0.000 1.240 100 I HN 0.342 nan 8.210 nan 0.000 0.423 101 C N 4.463 123.763 119.300 -0.001 0.000 2.417 101 C HA 0.627 5.088 4.460 0.001 0.000 0.324 101 C C -0.304 174.501 174.990 -0.309 0.000 1.240 101 C CA -0.596 58.321 59.018 -0.169 0.000 1.632 101 C CB 1.049 28.697 27.740 -0.154 0.000 2.241 101 C HN 0.822 nan 8.230 nan 0.000 0.499 102 N N 1.302 119.773 118.700 -0.381 0.000 2.238 102 N HA 0.812 5.552 4.740 0.001 0.000 0.302 102 N C -1.187 174.119 175.510 -0.340 0.000 1.072 102 N CA -0.457 52.409 53.050 -0.306 0.000 0.792 102 N CB 1.739 40.115 38.487 -0.185 0.000 1.425 102 N HN 0.871 nan 8.380 nan 0.000 0.478 103 A N 0.222 122.945 122.820 -0.162 0.000 2.539 103 A HA 0.875 5.195 4.320 0.001 0.000 0.296 103 A C -0.751 176.889 177.584 0.093 0.000 1.073 103 A CA -0.489 51.541 52.037 -0.012 0.000 0.700 103 A CB 1.174 20.285 19.000 0.185 0.000 1.296 103 A HN 1.115 nan 8.150 nan 0.000 0.405 104 T N -0.727 113.745 114.554 -0.135 0.000 2.903 104 T HA 0.747 5.097 4.350 0.001 0.000 0.299 104 T C -1.104 173.109 174.700 -0.811 0.000 1.093 104 T CA -0.804 61.069 62.100 -0.379 0.000 1.002 104 T CB 1.882 70.619 68.868 -0.218 0.000 1.127 104 T HN 0.761 nan 8.240 nan 0.000 0.488 105 N N 0.411 118.398 118.700 -1.188 0.000 2.287 105 N HA 0.484 5.225 4.740 0.001 0.000 0.289 105 N C -2.378 172.725 175.510 -0.679 0.000 1.066 105 N CA -0.493 51.928 53.050 -1.049 0.000 0.841 105 N CB 2.615 40.102 38.487 -1.667 0.000 1.599 105 N HN 0.896 nan 8.380 nan 0.000 0.476 106 D N 2.325 122.488 120.400 -0.395 0.000 2.492 106 D HA 0.489 5.129 4.640 0.001 0.000 0.248 106 D C -0.787 175.395 176.300 -0.196 0.000 1.101 106 D CA -0.266 53.577 54.000 -0.262 0.000 0.840 106 D CB 0.768 41.473 40.800 -0.160 0.000 1.209 106 D HN 0.438 nan 8.370 nan 0.000 0.524 107 I N 3.591 124.032 120.570 -0.216 0.000 2.389 107 I HA 0.368 4.539 4.170 0.001 0.000 0.288 107 I C 0.304 176.485 176.117 0.107 0.000 0.999 107 I CA -0.533 60.731 61.300 -0.059 0.000 1.129 107 I CB 1.808 39.717 38.000 -0.152 0.000 1.288 107 I HN 0.378 nan 8.210 nan 0.000 0.444 108 T N 3.410 118.089 114.554 0.208 0.000 2.910 108 T HA 0.739 5.089 4.350 0.001 0.000 0.287 108 T C -0.872 174.026 174.700 0.330 0.000 1.050 108 T CA -0.869 61.382 62.100 0.252 0.000 1.011 108 T CB 2.267 71.202 68.868 0.110 0.000 1.195 108 T HN 0.280 nan 8.240 nan 0.000 0.540 109 L N 1.396 122.770 121.223 0.252 0.000 2.356 109 L HA 0.693 5.033 4.340 0.001 0.000 0.277 109 L C -1.554 175.313 176.870 -0.005 0.000 0.996 109 L CA -0.328 54.539 54.840 0.045 0.000 0.822 109 L CB 1.625 43.697 42.059 0.021 0.000 1.256 109 L HN 0.838 nan 8.230 nan 0.000 0.413 110 D N 4.166 124.529 120.400 -0.062 0.000 2.454 110 D HA 0.592 5.232 4.640 0.001 0.000 0.247 110 D C 0.695 176.948 176.300 -0.079 0.000 1.129 110 D CA 0.895 54.870 54.000 -0.043 0.000 0.877 110 D CB 1.221 42.011 40.800 -0.016 0.000 1.082 110 D HN 0.890 nan 8.370 nan 0.000 0.537 111 G N 4.883 113.639 108.800 -0.074 0.000 2.574 111 G HA2 -0.336 3.624 3.960 0.001 0.000 0.301 111 G HA3 -0.336 3.624 3.960 0.001 0.000 0.301 111 G C 0.576 175.393 174.900 -0.139 0.000 1.166 111 G CA 0.681 45.733 45.100 -0.080 0.000 0.971 111 G HN 0.626 nan 8.290 nan 0.000 0.542 112 D N -0.013 120.306 120.400 -0.135 0.000 2.368 112 D HA 0.357 4.997 4.640 0.001 0.000 0.218 112 D C 0.447 176.605 176.300 -0.237 0.000 1.112 112 D CA 0.460 54.354 54.000 -0.178 0.000 0.834 112 D CB -0.231 40.516 40.800 -0.088 0.000 0.953 112 D HN 0.630 nan 8.370 nan 0.000 0.505 113 C N 1.359 120.516 119.300 -0.240 0.000 2.319 113 C HA 0.489 4.949 4.460 0.001 0.000 0.323 113 C C -0.690 174.157 174.990 -0.238 0.000 1.277 113 C CA -0.810 58.105 59.018 -0.171 0.000 1.517 113 C CB -0.949 26.759 27.740 -0.054 0.000 2.206 113 C HN 0.241 nan 8.230 nan 0.000 0.486 114 Y N 5.915 126.222 120.300 0.011 0.000 2.442 114 Y HA 0.431 4.982 4.550 0.001 0.000 0.330 114 Y C 0.832 176.771 175.900 0.064 0.000 1.129 114 Y CA -0.205 57.910 58.100 0.025 0.000 1.365 114 Y CB 0.385 38.878 38.460 0.054 0.000 1.233 114 Y HN 0.387 nan 8.280 nan 0.000 0.529 115 I N 3.865 124.559 120.570 0.206 0.000 2.355 115 I HA 0.218 4.389 4.170 0.001 0.000 0.288 115 I C -0.734 175.458 176.117 0.125 0.000 0.999 115 I CA -0.803 60.577 61.300 0.133 0.000 1.163 115 I CB 0.703 38.752 38.000 0.082 0.000 1.316 115 I HN 0.609 nan 8.210 nan 0.000 0.454 116 C N 5.564 124.928 119.300 0.108 0.000 2.345 116 C HA 0.480 4.940 4.460 0.001 0.000 0.323 116 C C 0.165 175.174 174.990 0.031 0.000 1.276 116 C CA -0.748 58.309 59.018 0.064 0.000 1.543 116 C CB 1.230 29.038 27.740 0.113 0.000 2.211 116 C HN 0.580 nan 8.230 nan 0.000 0.493 117 E N 3.267 123.446 120.200 -0.035 0.000 2.145 117 E HA 0.508 4.858 4.350 0.001 0.000 0.262 117 E C -0.837 175.700 176.600 -0.105 0.000 0.883 117 E CA -0.049 56.325 56.400 -0.043 0.000 0.748 117 E CB 1.767 31.438 29.700 -0.048 0.000 1.140 117 E HN 0.613 nan 8.360 nan 0.000 0.417 118 I N 2.205 122.738 120.570 -0.062 0.000 2.441 118 I HA 0.382 4.552 4.170 0.001 0.000 0.295 118 I C 0.131 176.211 176.117 -0.061 0.000 0.994 118 I CA -0.953 60.287 61.300 -0.100 0.000 1.144 118 I CB 1.576 39.572 38.000 -0.005 0.000 1.314 118 I HN 0.103 nan 8.210 nan 0.000 0.445 119 R N 5.577 126.026 120.500 -0.085 0.000 2.514 119 R HA 0.609 4.949 4.340 0.001 0.000 0.301 119 R C -1.951 174.372 176.300 0.039 0.000 0.962 119 R CA -0.463 55.611 56.100 -0.044 0.000 0.882 119 R CB 1.125 31.377 30.300 -0.080 0.000 1.143 119 R HN 0.512 nan 8.270 nan 0.000 0.452 120 F N 3.298 123.187 119.950 -0.101 0.000 2.557 120 F HA 0.480 5.008 4.527 0.001 0.000 0.316 120 F C -1.428 174.356 175.800 -0.027 0.000 1.141 120 F CA -0.529 57.450 58.000 -0.035 0.000 0.922 120 F CB 1.981 40.994 39.000 0.022 0.000 1.194 120 F HN 0.516 nan 8.300 nan 0.000 0.443 121 D N 4.530 124.733 120.400 -0.329 0.000 2.686 121 D HA 0.364 5.004 4.640 0.001 0.000 0.249 121 D C -0.690 175.496 176.300 -0.191 0.000 1.260 121 D CA -0.380 53.548 54.000 -0.121 0.000 0.910 121 D CB 2.142 42.888 40.800 -0.091 0.000 1.323 121 D HN 0.767 nan 8.370 nan 0.000 0.561 122 G N 0.524 109.352 108.800 0.046 0.000 2.461 122 G HA2 0.632 4.592 3.960 0.001 0.000 0.323 122 G HA3 0.632 4.592 3.960 0.001 0.000 0.323 122 G C -0.175 174.838 174.900 0.188 0.000 1.229 122 G CA -0.587 44.626 45.100 0.188 0.000 0.941 122 G HN 0.323 nan 8.290 nan 0.000 0.477 123 V N -0.330 119.624 119.914 0.068 0.000 3.130 123 V HA 0.694 4.815 4.120 0.001 0.000 0.310 123 V C 0.273 176.272 176.094 -0.158 0.000 1.158 123 V CA -1.181 61.124 62.300 0.008 0.000 1.029 123 V CB 1.874 33.681 31.823 -0.027 0.000 1.057 123 V HN 0.742 nan 8.190 nan 0.000 0.436 124 N N -0.533 118.120 118.700 -0.078 0.000 2.741 124 N HA -0.186 4.555 4.740 0.001 0.000 0.250 124 N C -0.664 174.724 175.510 -0.203 0.000 1.115 124 N CA 1.124 54.099 53.050 -0.125 0.000 0.724 124 N CB -1.498 36.900 38.487 -0.149 0.000 1.090 124 N HN 0.761 nan 8.380 nan 0.000 0.558 125 F N 1.531 121.476 119.950 -0.008 0.000 2.472 125 F HA 0.251 4.778 4.527 0.001 0.000 0.364 125 F C -1.336 174.454 175.800 -0.016 0.000 1.090 125 F CA -1.579 56.409 58.000 -0.020 0.000 1.188 125 F CB 0.306 39.269 39.000 -0.062 0.000 1.105 125 F HN -0.118 nan 8.300 nan 0.000 0.536 126 P HA 0.057 nan 4.420 nan 0.000 0.268 126 P C 0.151 177.490 177.300 0.065 0.000 1.205 126 P CA 0.002 63.147 63.100 0.074 0.000 0.771 126 P CB 0.911 32.642 31.700 0.051 0.000 0.858 127 A N 3.457 126.301 122.820 0.040 0.000 2.019 127 A HA -0.216 4.105 4.320 0.001 0.000 0.219 127 A C 1.396 178.979 177.584 -0.001 0.000 1.164 127 A CA 2.008 54.058 52.037 0.022 0.000 0.644 127 A CB -1.235 17.775 19.000 0.017 0.000 0.805 127 A HN 0.754 nan 8.150 nan 0.000 0.449 128 N N -0.979 117.718 118.700 -0.005 0.000 2.236 128 N HA 0.285 5.025 4.740 0.001 0.000 0.196 128 N C 0.800 176.282 175.510 -0.047 0.000 1.114 128 N CA 0.493 53.529 53.050 -0.024 0.000 0.859 128 N CB -0.103 38.375 38.487 -0.014 0.000 0.982 128 N HN 0.290 nan 8.380 nan 0.000 0.493 129 G N 0.898 109.672 108.800 -0.044 0.000 2.599 129 G HA2 0.256 4.216 3.960 0.001 0.000 0.264 129 G HA3 0.256 4.216 3.960 0.001 0.000 0.264 129 G C -1.430 173.353 174.900 -0.195 0.000 1.200 129 G CA -1.271 43.769 45.100 -0.101 0.000 0.896 129 G HN -0.030 nan 8.290 nan 0.000 0.536 130 P HA -0.065 nan 4.420 nan 0.000 0.223 130 P C 1.821 178.923 177.300 -0.330 0.000 1.151 130 P CA 0.373 63.240 63.100 -0.389 0.000 0.787 130 P CB 0.205 31.543 31.700 -0.603 0.000 0.788 131 V N 0.029 119.746 119.914 -0.329 0.000 2.255 131 V HA -0.175 3.945 4.120 0.001 0.000 0.243 131 V C 2.584 178.540 176.094 -0.229 0.000 1.038 131 V CA 1.685 63.794 62.300 -0.318 0.000 1.008 131 V CB -1.073 30.413 31.823 -0.562 0.000 0.645 131 V HN 0.015 nan 8.190 nan 0.000 0.449 132 M N -0.487 119.016 119.600 -0.161 0.000 2.374 132 M HA -0.061 4.419 4.480 0.001 0.000 0.264 132 M C 1.870 178.110 176.300 -0.101 0.000 1.067 132 M CA 1.257 56.500 55.300 -0.094 0.000 1.103 132 M CB -1.038 31.543 32.600 -0.032 0.000 1.402 132 M HN 0.333 nan 8.290 nan 0.000 0.444 133 Q N 0.539 120.268 119.800 -0.119 0.000 2.360 133 Q HA 0.095 4.436 4.340 0.001 0.000 0.202 133 Q C -0.017 175.908 176.000 -0.125 0.000 0.915 133 Q CA 0.035 55.772 55.803 -0.109 0.000 0.943 133 Q CB 0.115 28.792 28.738 -0.101 0.000 1.064 133 Q HN 0.464 nan 8.270 nan 0.000 0.511 134 K N 0.496 120.801 120.400 -0.158 0.000 3.156 134 K HA -0.219 4.102 4.320 0.001 0.000 0.266 134 K C 0.428 176.939 176.600 -0.149 0.000 0.966 134 K CA 0.339 56.520 56.287 -0.176 0.000 0.719 134 K CB -0.839 31.557 32.500 -0.172 0.000 1.333 134 K HN 0.165 nan 8.250 nan 0.000 0.468 135 R N 0.407 120.810 120.500 -0.162 0.000 2.393 135 R HA 0.002 4.342 4.340 0.001 0.000 0.244 135 R C 0.579 176.792 176.300 -0.146 0.000 0.920 135 R CA 0.572 56.588 56.100 -0.141 0.000 1.076 135 R CB 0.496 30.709 30.300 -0.145 0.000 1.119 135 R HN 0.410 nan 8.270 nan 0.000 0.524 136 T N -3.064 111.391 114.554 -0.164 0.000 2.909 136 T HA 0.262 4.612 4.350 0.001 0.000 0.289 136 T C 1.149 175.774 174.700 -0.126 0.000 1.005 136 T CA -0.744 61.260 62.100 -0.160 0.000 1.084 136 T CB 2.079 70.832 68.868 -0.192 0.000 0.975 136 T HN -0.234 nan 8.240 nan 0.000 0.509 137 V N 1.897 121.742 119.914 -0.114 0.000 2.743 137 V HA 0.340 4.461 4.120 0.001 0.000 0.237 137 V C 0.573 176.643 176.094 -0.040 0.000 1.113 137 V CA 0.936 63.200 62.300 -0.060 0.000 1.141 137 V CB -0.441 31.354 31.823 -0.046 0.000 0.873 137 V HN 1.137 nan 8.190 nan 0.000 0.486 138 K N -1.839 118.521 120.400 -0.067 0.000 2.642 138 K HA 0.276 4.597 4.320 0.001 0.000 0.290 138 K C -2.128 174.450 176.600 -0.038 0.000 1.006 138 K CA -0.850 55.433 56.287 -0.007 0.000 0.869 138 K CB 0.738 33.288 32.500 0.084 0.000 1.499 138 K HN 0.011 nan 8.250 nan 0.000 0.403 139 W N 2.115 123.466 121.300 0.085 0.000 2.272 139 W HA 0.224 4.884 4.660 0.001 0.000 0.318 139 W C 0.506 177.074 176.519 0.081 0.000 1.255 139 W CA -0.131 57.260 57.345 0.075 0.000 1.200 139 W CB 0.780 30.239 29.460 -0.003 0.000 1.170 139 W HN 0.357 nan 8.180 nan 0.000 0.549 140 E N 2.086 122.500 120.200 0.356 0.000 2.410 140 E HA 0.018 4.368 4.350 0.001 0.000 0.255 140 E C 0.141 176.850 176.600 0.181 0.000 1.194 140 E CA -0.551 55.998 56.400 0.248 0.000 0.955 140 E CB 0.451 30.271 29.700 0.201 0.000 0.988 140 E HN 0.257 nan 8.360 nan 0.000 0.461 141 L N 1.736 123.034 121.223 0.125 0.000 2.601 141 L HA -0.048 4.293 4.340 0.001 0.000 0.277 141 L C -0.434 176.429 176.870 -0.012 0.000 1.219 141 L CA 0.941 55.816 54.840 0.058 0.000 0.915 141 L CB -0.238 41.841 42.059 0.032 0.000 1.160 141 L HN 0.275 nan 8.230 nan 0.000 0.494 142 S N 3.520 119.134 115.700 -0.144 0.000 2.449 142 S HA 0.417 4.888 4.470 0.001 0.000 0.310 142 S C -0.042 174.488 174.600 -0.117 0.000 1.096 142 S CA -0.483 57.484 58.200 -0.387 0.000 1.095 142 S CB 1.369 63.812 63.200 -1.262 0.000 1.007 142 S HN 0.665 nan 8.310 nan 0.000 0.474 143 T N 2.978 117.598 114.554 0.110 0.000 2.801 143 T HA 0.263 4.614 4.350 0.001 0.000 0.306 143 T C -0.152 174.703 174.700 0.258 0.000 1.020 143 T CA -0.475 61.731 62.100 0.176 0.000 0.948 143 T CB 0.552 69.518 68.868 0.163 0.000 0.962 143 T HN 0.628 nan 8.240 nan 0.000 0.465 144 E N 3.282 123.614 120.200 0.220 0.000 2.227 144 E HA 0.222 4.572 4.350 0.001 0.000 0.282 144 E C -0.524 176.078 176.600 0.004 0.000 1.015 144 E CA -0.827 55.685 56.400 0.188 0.000 0.823 144 E CB 0.481 30.331 29.700 0.250 0.000 1.081 144 E HN 0.228 nan 8.360 nan 0.000 0.396 145 K N 4.684 125.063 120.400 -0.036 0.000 2.307 145 K HA 0.352 4.673 4.320 0.001 0.000 0.263 145 K C -0.883 175.579 176.600 -0.231 0.000 0.973 145 K CA -0.785 55.381 56.287 -0.202 0.000 0.846 145 K CB 1.188 33.642 32.500 -0.078 0.000 1.100 145 K HN 0.420 nan 8.250 nan 0.000 0.438 146 L N 4.137 125.055 121.223 -0.509 0.000 2.317 146 L HA 0.520 4.861 4.340 0.001 0.000 0.281 146 L C -0.503 176.153 176.870 -0.356 0.000 1.024 146 L CA -0.853 53.746 54.840 -0.402 0.000 0.810 146 L CB 0.663 42.398 42.059 -0.540 0.000 1.240 146 L HN 0.527 nan 8.230 nan 0.000 0.427 147 Y N 0.468 120.643 120.300 -0.208 0.000 2.581 147 Y HA 0.798 5.348 4.550 0.001 0.000 0.337 147 Y C -1.237 174.656 175.900 -0.011 0.000 1.108 147 Y CA -1.578 56.500 58.100 -0.036 0.000 1.033 147 Y CB 0.941 39.485 38.460 0.141 0.000 1.318 147 Y HN 0.169 nan 8.280 nan 0.000 0.459 148 V N 3.714 123.669 119.914 0.068 0.000 2.509 148 V HA 0.616 4.736 4.120 0.001 0.000 0.284 148 V C -0.246 175.880 176.094 0.053 0.000 1.047 148 V CA -0.510 61.770 62.300 -0.035 0.000 0.952 148 V CB 1.262 33.098 31.823 0.022 0.000 0.988 148 V HN 0.840 nan 8.190 nan 0.000 0.469 149 R N 2.818 123.293 120.500 -0.041 0.000 2.584 149 R HA 0.350 4.691 4.340 0.001 0.000 0.276 149 R C -1.047 175.258 176.300 0.008 0.000 1.046 149 R CA -0.502 55.623 56.100 0.041 0.000 0.906 149 R CB 1.307 31.666 30.300 0.098 0.000 1.215 149 R HN 0.775 nan 8.270 nan 0.000 0.449 150 D N 3.085 123.503 120.400 0.030 0.000 2.708 150 D HA -0.177 4.463 4.640 0.001 0.000 0.236 150 D C 0.674 176.986 176.300 0.020 0.000 1.146 150 D CA 1.983 55.997 54.000 0.023 0.000 0.662 150 D CB -1.070 39.741 40.800 0.018 0.000 1.059 150 D HN 1.067 nan 8.370 nan 0.000 0.428 151 G N -2.091 106.722 108.800 0.023 0.000 2.168 151 G HA2 -0.215 3.745 3.960 0.001 0.000 0.263 151 G HA3 -0.215 3.745 3.960 0.001 0.000 0.263 151 G C 0.493 175.416 174.900 0.038 0.000 0.977 151 G CA 1.344 46.464 45.100 0.034 0.000 0.659 151 G HN 1.336 nan 8.290 nan 0.000 0.533 152 V N -3.304 116.605 119.914 -0.008 0.000 3.158 152 V HA 0.927 5.047 4.120 0.001 0.000 0.311 152 V C -0.161 175.816 176.094 -0.195 0.000 1.181 152 V CA -1.499 60.775 62.300 -0.043 0.000 1.054 152 V CB 2.079 33.911 31.823 0.016 0.000 1.085 152 V HN 0.796 nan 8.190 nan 0.000 0.446 153 L N 2.222 123.247 121.223 -0.331 0.000 2.296 153 L HA 0.741 5.081 4.340 0.001 0.000 0.286 153 L C -0.272 176.474 176.870 -0.207 0.000 1.023 153 L CA -0.131 54.467 54.840 -0.404 0.000 0.812 153 L CB 1.040 42.613 42.059 -0.809 0.000 1.223 153 L HN 0.782 nan 8.230 nan 0.000 0.421 154 K N 2.723 122.886 120.400 -0.394 0.000 2.221 154 K HA 0.810 5.130 4.320 0.001 0.000 0.243 154 K C -0.701 175.692 176.600 -0.344 0.000 0.968 154 K CA -0.568 55.454 56.287 -0.443 0.000 0.846 154 K CB 1.906 33.892 32.500 -0.856 0.000 1.141 154 K HN 0.740 nan 8.250 nan 0.000 0.434 155 S N -0.601 115.016 115.700 -0.137 0.000 2.625 155 S HA 0.757 5.227 4.470 0.001 0.000 0.271 155 S C -1.636 172.994 174.600 0.049 0.000 1.161 155 S CA -0.820 57.388 58.200 0.013 0.000 0.820 155 S CB 2.034 65.316 63.200 0.136 0.000 1.137 155 S HN 0.598 nan 8.310 nan 0.000 0.470 156 D N -1.316 119.124 120.400 0.068 0.000 2.639 156 D HA 0.721 5.361 4.640 0.001 0.000 0.271 156 D C -0.518 175.734 176.300 -0.080 0.000 1.254 156 D CA -0.580 53.419 54.000 -0.001 0.000 0.810 156 D CB 0.879 41.689 40.800 0.017 0.000 1.351 156 D HN 1.018 nan 8.370 nan 0.000 0.427 157 G N -0.698 107.921 108.800 -0.303 0.000 2.759 157 G HA2 0.525 4.486 3.960 0.001 0.000 0.297 157 G HA3 0.525 4.486 3.960 0.001 0.000 0.297 157 G C -1.596 172.782 174.900 -0.870 0.000 1.434 157 G CA -1.117 43.577 45.100 -0.677 0.000 0.980 157 G HN 0.484 nan 8.290 nan 0.000 0.531 158 N N 1.247 119.639 118.700 -0.514 0.000 2.609 158 N HA 0.452 5.192 4.740 0.001 0.000 0.234 158 N C -1.112 174.333 175.510 -0.108 0.000 1.001 158 N CA -0.507 52.365 53.050 -0.295 0.000 0.926 158 N CB 1.112 39.539 38.487 -0.100 0.000 1.130 158 N HN 0.374 nan 8.380 nan 0.000 0.510 159 Y N 0.995 121.278 120.300 -0.028 0.000 2.519 159 Y HA 0.786 5.337 4.550 0.001 0.000 0.324 159 Y C 0.236 176.268 175.900 0.221 0.000 1.214 159 Y CA -2.028 56.098 58.100 0.043 0.000 1.260 159 Y CB 1.136 39.489 38.460 -0.180 0.000 1.311 159 Y HN 0.320 nan 8.280 nan 0.000 0.505 160 A N 1.274 124.419 122.820 0.541 0.000 2.459 160 A HA 0.688 5.008 4.320 0.001 0.000 0.296 160 A C -1.728 176.045 177.584 0.316 0.000 1.039 160 A CA -0.692 51.569 52.037 0.373 0.000 0.698 160 A CB 0.809 19.953 19.000 0.240 0.000 1.261 160 A HN 0.696 nan 8.150 nan 0.000 0.405 161 L N 2.509 123.756 121.223 0.039 0.000 2.276 161 L HA 0.434 4.774 4.340 0.001 0.000 0.286 161 L C 0.949 177.835 176.870 0.026 0.000 1.061 161 L CA -0.397 54.336 54.840 -0.178 0.000 0.807 161 L CB 1.750 43.588 42.059 -0.368 0.000 1.177 161 L HN 0.853 nan 8.230 nan 0.000 0.429 162 S N 3.972 119.645 115.700 -0.045 0.000 2.580 162 S HA 0.584 5.054 4.470 0.001 0.000 0.274 162 S C -0.368 174.114 174.600 -0.197 0.000 1.329 162 S CA -0.815 57.211 58.200 -0.289 0.000 1.036 162 S CB 0.895 63.950 63.200 -0.241 0.000 0.919 162 S HN 0.426 nan 8.310 nan 0.000 0.515 163 L N 1.623 122.715 121.223 -0.219 0.000 2.331 163 L HA 0.478 4.818 4.340 0.001 0.000 0.275 163 L C 0.713 177.513 176.870 -0.116 0.000 1.022 163 L CA -0.817 53.938 54.840 -0.141 0.000 0.812 163 L CB 1.269 43.258 42.059 -0.117 0.000 1.257 163 L HN 0.715 nan 8.230 nan 0.000 0.435 164 E N 1.864 122.009 120.200 -0.092 0.000 2.417 164 E HA 0.082 4.432 4.350 0.001 0.000 0.261 164 E C 0.711 177.276 176.600 -0.058 0.000 1.000 164 E CA 0.887 57.248 56.400 -0.065 0.000 0.919 164 E CB 0.798 30.465 29.700 -0.054 0.000 0.955 164 E HN 0.801 nan 8.360 nan 0.000 0.455 165 G N 3.291 112.063 108.800 -0.046 0.000 2.182 165 G HA2 -0.140 3.820 3.960 0.001 0.000 0.248 165 G HA3 -0.140 3.820 3.960 0.001 0.000 0.248 165 G C 0.541 175.416 174.900 -0.043 0.000 1.042 165 G CA 0.377 45.454 45.100 -0.038 0.000 0.775 165 G HN 1.219 nan 8.290 nan 0.000 0.501 166 G N -1.926 106.838 108.800 -0.061 0.000 2.755 166 G HA2 0.511 4.472 3.960 0.001 0.000 0.686 166 G HA3 0.511 4.472 3.960 0.001 0.000 0.686 166 G C 1.270 176.120 174.900 -0.083 0.000 1.427 166 G CA 0.882 45.941 45.100 -0.068 0.000 0.873 166 G HN 2.750 nan 8.290 nan 0.000 0.580 167 G N -0.188 108.557 108.800 -0.092 0.000 2.712 167 G HA2 0.409 4.369 3.960 0.001 0.000 0.683 167 G HA3 0.409 4.369 3.960 0.001 0.000 0.683 167 G C -0.595 174.176 174.900 -0.214 0.000 1.320 167 G CA 0.616 45.697 45.100 -0.033 0.000 0.847 167 G HN 2.074 nan 8.290 nan 0.000 0.553 168 H N -1.606 117.513 119.070 0.081 0.000 2.865 168 H HA 0.676 5.232 4.556 0.001 0.000 0.372 168 H C -1.098 174.343 175.328 0.189 0.000 1.173 168 H CA -0.422 55.693 56.048 0.111 0.000 1.147 168 H CB 1.963 31.784 29.762 0.098 0.000 1.805 168 H HN 0.767 nan 8.280 nan 0.000 0.553 169 Y N 1.768 122.162 120.300 0.156 0.000 2.326 169 Y HA 0.425 4.975 4.550 0.000 0.000 0.329 169 Y C -1.010 175.012 175.900 0.204 0.000 0.973 169 Y CA -1.000 57.186 58.100 0.143 0.000 1.162 169 Y CB 0.762 39.272 38.460 0.083 0.000 1.147 169 Y HN 0.480 nan 8.280 nan 0.000 0.456 170 R N 4.439 124.917 120.500 -0.036 0.000 2.404 170 R HA 0.538 4.878 4.340 0.001 0.000 0.291 170 R C -1.175 175.012 176.300 -0.188 0.000 1.025 170 R CA -0.356 55.718 56.100 -0.044 0.000 0.991 170 R CB 1.264 31.573 30.300 0.016 0.000 1.053 170 R HN 0.794 nan 8.270 nan 0.000 0.479 171 C N 2.393 121.644 119.300 -0.082 0.000 2.686 171 C HA 0.388 4.849 4.460 0.001 0.000 0.318 171 C C -1.365 173.568 174.990 -0.095 0.000 1.160 171 C CA -0.669 58.208 59.018 -0.236 0.000 1.396 171 C CB 1.457 29.011 27.740 -0.309 0.000 1.924 171 C HN 0.693 nan 8.230 nan 0.000 0.471 172 D N 3.695 124.007 120.400 -0.148 0.000 2.303 172 D HA 0.431 5.071 4.640 0.001 0.000 0.236 172 D C -0.671 175.591 176.300 -0.065 0.000 1.068 172 D CA 0.277 54.193 54.000 -0.140 0.000 0.830 172 D CB 0.954 41.675 40.800 -0.132 0.000 1.109 172 D HN 0.472 nan 8.370 nan 0.000 0.496 173 F N 1.586 121.268 119.950 -0.447 0.000 2.399 173 F HA 0.381 4.909 4.527 0.000 0.000 0.334 173 F C 0.908 176.550 175.800 -0.264 0.000 1.097 173 F CA -0.629 57.165 58.000 -0.343 0.000 1.076 173 F CB 1.434 40.214 39.000 -0.367 0.000 1.162 173 F HN -0.165 nan 8.300 nan 0.000 0.495 174 K N 2.370 122.708 120.400 -0.104 0.000 2.541 174 K HA 0.487 4.808 4.320 0.001 0.000 0.250 174 K C -1.277 175.235 176.600 -0.147 0.000 0.950 174 K CA -0.779 55.453 56.287 -0.092 0.000 0.805 174 K CB 2.370 34.819 32.500 -0.085 0.000 1.166 174 K HN 0.478 nan 8.250 nan 0.000 0.430 175 T N 1.158 115.608 114.554 -0.172 0.000 2.893 175 T HA 0.412 4.763 4.350 0.001 0.000 0.291 175 T C -0.633 173.869 174.700 -0.330 0.000 1.028 175 T CA -0.597 61.312 62.100 -0.319 0.000 0.995 175 T CB 1.846 70.386 68.868 -0.548 0.000 1.051 175 T HN 0.363 nan 8.240 nan 0.000 0.470 176 T N 2.704 117.080 114.554 -0.297 0.000 2.807 176 T HA 0.556 4.906 4.350 0.001 0.000 0.279 176 T C -1.240 173.351 174.700 -0.182 0.000 0.993 176 T CA -0.482 61.496 62.100 -0.205 0.000 0.970 176 T CB 0.416 69.239 68.868 -0.075 0.000 0.950 176 T HN 0.398 nan 8.240 nan 0.000 0.441 177 Y N 1.842 122.228 120.300 0.143 0.000 2.360 177 Y HA 0.546 5.097 4.550 0.001 0.000 0.337 177 Y C 0.595 176.662 175.900 0.278 0.000 1.039 177 Y CA -0.991 57.311 58.100 0.337 0.000 1.109 177 Y CB 1.441 40.120 38.460 0.365 0.000 1.201 177 Y HN 0.349 nan 8.280 nan 0.000 0.458 178 K N 2.346 123.070 120.400 0.541 0.000 2.579 178 K HA 0.682 5.003 4.320 0.001 0.000 0.250 178 K C -0.827 175.984 176.600 0.352 0.000 0.952 178 K CA -0.753 55.760 56.287 0.377 0.000 0.857 178 K CB 1.876 34.503 32.500 0.211 0.000 1.123 178 K HN 0.753 nan 8.250 nan 0.000 0.433 179 A N 2.493 125.460 122.820 0.246 0.000 2.462 179 A HA 0.081 4.401 4.320 0.001 0.000 0.243 179 A C 0.528 178.102 177.584 -0.017 0.000 1.076 179 A CA 0.037 52.042 52.037 -0.053 0.000 0.773 179 A CB 0.253 18.981 19.000 -0.453 0.000 1.010 179 A HN 0.807 nan 8.150 nan 0.000 0.493 180 K N 0.376 120.743 120.400 -0.056 0.000 2.487 180 K HA 0.015 4.335 4.320 0.001 0.000 0.192 180 K C 0.483 177.048 176.600 -0.058 0.000 1.027 180 K CA 0.863 57.123 56.287 -0.044 0.000 1.054 180 K CB -0.057 32.412 32.500 -0.052 0.000 0.824 180 K HN 0.789 nan 8.250 nan 0.000 0.510 181 K N -1.488 118.857 120.400 -0.091 0.000 2.439 181 K HA 0.333 4.654 4.320 0.001 0.000 0.260 181 K C -0.789 175.760 176.600 -0.084 0.000 1.032 181 K CA -0.943 55.298 56.287 -0.076 0.000 0.882 181 K CB 1.496 33.949 32.500 -0.078 0.000 1.420 181 K HN -0.317 nan 8.250 nan 0.000 0.455 182 V N 2.307 122.188 119.914 -0.054 0.000 2.427 182 V HA 0.251 4.371 4.120 0.001 0.000 0.268 182 V C 0.081 176.139 176.094 -0.060 0.000 1.046 182 V CA -0.319 61.958 62.300 -0.040 0.000 0.970 182 V CB 0.372 32.186 31.823 -0.015 0.000 1.001 182 V HN 0.578 nan 8.190 nan 0.000 0.476 183 V N 2.592 122.457 119.914 -0.081 0.000 3.126 183 V HA 0.615 4.735 4.120 0.001 0.000 0.314 183 V C -0.408 175.686 176.094 0.000 0.000 1.138 183 V CA -1.106 61.137 62.300 -0.093 0.000 1.034 183 V CB 1.878 33.524 31.823 -0.295 0.000 1.075 183 V HN 0.754 nan 8.190 nan 0.000 0.442 184 Q N 1.124 120.952 119.800 0.046 0.000 2.304 184 Q HA 0.504 4.844 4.340 0.001 0.000 0.260 184 Q C -0.940 175.151 176.000 0.152 0.000 0.965 184 Q CA -0.376 55.488 55.803 0.102 0.000 0.898 184 Q CB 0.993 29.809 28.738 0.130 0.000 1.196 184 Q HN 0.755 nan 8.270 nan 0.000 0.402 185 L N 6.828 128.140 121.223 0.147 0.000 2.371 185 L HA 0.464 4.804 4.340 0.001 0.000 0.272 185 L C -1.867 175.073 176.870 0.117 0.000 1.124 185 L CA -1.954 52.974 54.840 0.148 0.000 0.816 185 L CB 0.585 42.699 42.059 0.092 0.000 1.129 185 L HN 0.624 nan 8.230 nan 0.000 0.448 186 P HA 0.175 nan 4.420 nan 0.000 0.278 186 P C -1.076 176.312 177.300 0.146 0.000 1.258 186 P CA -0.547 62.623 63.100 0.118 0.000 0.811 186 P CB 1.228 33.012 31.700 0.140 0.000 1.063 187 D N -0.559 119.937 120.400 0.161 0.000 2.383 187 D HA 0.082 4.723 4.640 0.001 0.000 0.248 187 D C -0.553 175.942 176.300 0.325 0.000 1.170 187 D CA -0.436 53.686 54.000 0.203 0.000 0.977 187 D CB 0.045 40.938 40.800 0.156 0.000 1.120 187 D HN 0.231 nan 8.370 nan 0.000 0.481 188 Y N 2.190 122.596 120.300 0.178 0.000 2.811 188 Y HA 0.107 4.657 4.550 0.001 0.000 0.334 188 Y C 0.504 176.528 175.900 0.208 0.000 1.247 188 Y CA 0.952 59.148 58.100 0.160 0.000 1.526 188 Y CB 0.056 38.573 38.460 0.094 0.000 1.284 188 Y HN 0.389 nan 8.280 nan 0.000 0.586 189 H N 1.098 119.979 119.070 -0.315 0.000 2.902 189 H HA 0.561 5.118 4.556 0.001 0.000 0.297 189 H C -1.628 173.478 175.328 -0.370 0.000 1.406 189 H CA -0.638 55.294 56.048 -0.194 0.000 1.134 189 H CB 0.700 30.423 29.762 -0.065 0.000 1.833 189 H HN 0.541 nan 8.280 nan 0.000 0.527 190 S N 0.088 115.572 115.700 -0.360 0.000 2.634 190 S HA 0.725 5.195 4.470 0.001 0.000 0.296 190 S C -0.992 173.358 174.600 -0.415 0.000 1.104 190 S CA -0.689 57.224 58.200 -0.479 0.000 0.920 190 S CB 2.103 64.996 63.200 -0.512 0.000 1.111 190 S HN 0.519 nan 8.310 nan 0.000 0.493 191 V N 1.742 121.509 119.914 -0.245 0.000 2.577 191 V HA 0.444 4.564 4.120 0.001 0.000 0.303 191 V C -1.265 174.738 176.094 -0.152 0.000 1.042 191 V CA -0.731 61.441 62.300 -0.213 0.000 0.872 191 V CB 1.776 33.440 31.823 -0.265 0.000 0.998 191 V HN 0.923 nan 8.190 nan 0.000 0.423 192 D N 3.119 123.492 120.400 -0.045 0.000 2.264 192 D HA 0.414 5.055 4.640 0.001 0.000 0.250 192 D C -0.328 175.806 176.300 -0.276 0.000 1.113 192 D CA 0.016 53.988 54.000 -0.046 0.000 0.871 192 D CB 0.687 41.498 40.800 0.018 0.000 1.167 192 D HN 0.513 nan 8.370 nan 0.000 0.447 193 H N 1.435 120.431 119.070 -0.123 0.000 2.529 193 H HA 0.219 4.776 4.556 0.001 0.000 0.348 193 H C -0.754 174.463 175.328 -0.184 0.000 1.079 193 H CA -0.531 55.404 56.048 -0.188 0.000 1.198 193 H CB 1.623 31.215 29.762 -0.284 0.000 1.521 193 H HN 0.399 nan 8.280 nan 0.000 0.514 194 H N 3.224 122.117 119.070 -0.295 0.000 2.587 194 H HA 0.402 4.958 4.556 0.001 0.000 0.325 194 H C -1.219 174.009 175.328 -0.168 0.000 1.012 194 H CA -0.568 55.298 56.048 -0.304 0.000 1.213 194 H CB 0.483 29.870 29.762 -0.624 0.000 1.431 194 H HN 0.567 nan 8.280 nan 0.000 0.492 195 I N 4.102 124.492 120.570 -0.302 0.000 2.509 195 I HA 0.399 4.570 4.170 0.001 0.000 0.293 195 I C -1.141 174.859 176.117 -0.195 0.000 1.020 195 I CA -0.484 60.697 61.300 -0.197 0.000 1.088 195 I CB 1.187 39.132 38.000 -0.091 0.000 1.267 195 I HN 0.716 nan 8.210 nan 0.000 0.430 196 E N 7.290 127.418 120.200 -0.119 0.000 2.291 196 E HA 0.379 4.730 4.350 0.001 0.000 0.276 196 E C -1.386 175.230 176.600 0.027 0.000 0.896 196 E CA -0.693 55.666 56.400 -0.067 0.000 0.774 196 E CB 1.822 31.418 29.700 -0.173 0.000 1.227 196 E HN 0.569 nan 8.360 nan 0.000 0.413 197 I N 6.443 127.057 120.570 0.074 0.000 2.406 197 I HA -0.005 4.166 4.170 0.001 0.000 0.293 197 I C 1.203 177.326 176.117 0.010 0.000 1.101 197 I CA -0.257 61.084 61.300 0.068 0.000 1.334 197 I CB 0.390 38.459 38.000 0.115 0.000 1.421 197 I HN 0.658 nan 8.210 nan 0.000 0.513 198 I N 3.920 124.440 120.570 -0.083 0.000 2.333 198 I HA -0.063 4.107 4.170 0.001 0.000 0.246 198 I C 1.123 177.175 176.117 -0.108 0.000 1.106 198 I CA 1.160 62.362 61.300 -0.164 0.000 1.411 198 I CB -0.838 36.922 38.000 -0.400 0.000 1.082 198 I HN 0.651 nan 8.210 nan 0.000 0.420 199 S N 0.122 115.767 115.700 -0.093 0.000 2.570 199 S HA 0.673 5.143 4.470 0.001 0.000 0.270 199 S C -0.863 173.658 174.600 -0.132 0.000 1.149 199 S CA -0.759 57.353 58.200 -0.146 0.000 0.837 199 S CB 2.347 65.447 63.200 -0.166 0.000 1.124 199 S HN 0.488 nan 8.310 nan 0.000 0.465 200 H N -1.615 117.278 119.070 -0.295 0.000 3.037 200 H HA 0.690 5.246 4.556 0.001 0.000 0.336 200 H C -1.580 173.506 175.328 -0.404 0.000 1.323 200 H CA -0.885 54.901 56.048 -0.436 0.000 1.159 200 H CB 0.278 29.560 29.762 -0.800 0.000 1.882 200 H HN 0.627 nan 8.280 nan 0.000 0.535 201 D N 0.488 120.719 120.400 -0.282 0.000 2.423 201 D HA 0.100 4.741 4.640 0.001 0.000 0.255 201 D C 1.223 177.410 176.300 -0.189 0.000 1.174 201 D CA -0.848 53.012 54.000 -0.234 0.000 1.008 201 D CB 1.121 41.836 40.800 -0.142 0.000 1.101 201 D HN 0.736 nan 8.370 nan 0.000 0.516 202 K N -0.511 119.816 120.400 -0.122 0.000 2.059 202 K HA -0.243 4.078 4.320 0.001 0.000 0.212 202 K C 0.653 177.265 176.600 0.020 0.000 1.050 202 K CA 2.154 58.411 56.287 -0.050 0.000 0.927 202 K CB -0.203 32.276 32.500 -0.035 0.000 0.714 202 K HN 0.615 nan 8.250 nan 0.000 0.447 203 D N -1.880 118.535 120.400 0.025 0.000 2.388 203 D HA -0.052 4.588 4.640 0.001 0.000 0.221 203 D C -0.498 175.923 176.300 0.202 0.000 1.133 203 D CA -0.380 53.687 54.000 0.110 0.000 0.831 203 D CB -0.303 40.522 40.800 0.042 0.000 0.962 203 D HN 0.358 nan 8.370 nan 0.000 0.502 204 Y N -0.398 119.862 120.300 -0.068 0.000 4.604 204 Y HA -0.323 4.227 4.550 0.001 0.000 0.230 204 Y C 1.815 177.656 175.900 -0.099 0.000 1.066 204 Y CA 0.538 58.536 58.100 -0.171 0.000 1.990 204 Y CB -2.641 35.660 38.460 -0.266 0.000 1.619 204 Y HN 0.042 nan 8.280 nan 0.000 0.649 205 S N -0.599 115.128 115.700 0.046 0.000 2.400 205 S HA -0.127 4.343 4.470 0.001 0.000 0.232 205 S C 0.581 175.191 174.600 0.016 0.000 1.025 205 S CA 1.561 59.789 58.200 0.047 0.000 0.993 205 S CB -0.152 63.062 63.200 0.023 0.000 0.808 205 S HN 0.591 nan 8.310 nan 0.000 0.478 206 N N -0.167 118.504 118.700 -0.049 0.000 2.352 206 N HA 0.570 5.310 4.740 0.001 0.000 0.291 206 N C -1.639 173.787 175.510 -0.139 0.000 1.040 206 N CA -0.309 52.697 53.050 -0.073 0.000 0.864 206 N CB 2.372 40.818 38.487 -0.069 0.000 1.440 206 N HN -0.141 nan 8.380 nan 0.000 0.483 207 V N 1.704 121.531 119.914 -0.145 0.000 2.760 207 V HA 0.429 4.549 4.120 0.001 0.000 0.309 207 V C -0.733 175.298 176.094 -0.105 0.000 1.077 207 V CA -0.961 61.226 62.300 -0.189 0.000 0.910 207 V CB 2.053 33.635 31.823 -0.402 0.000 1.008 207 V HN 0.715 nan 8.190 nan 0.000 0.424 208 N N 3.722 122.378 118.700 -0.075 0.000 2.424 208 N HA 0.552 5.292 4.740 0.001 0.000 0.271 208 N C -1.627 173.892 175.510 0.015 0.000 0.985 208 N CA -0.484 52.552 53.050 -0.022 0.000 0.921 208 N CB 1.732 40.202 38.487 -0.029 0.000 1.149 208 N HN 0.525 nan 8.380 nan 0.000 0.492 209 L N 4.013 125.291 121.223 0.091 0.000 2.346 209 L HA 0.474 4.814 4.340 0.001 0.000 0.276 209 L C -1.145 175.893 176.870 0.279 0.000 1.006 209 L CA -0.548 54.378 54.840 0.144 0.000 0.817 209 L CB 1.483 43.630 42.059 0.147 0.000 1.272 209 L HN 0.620 nan 8.230 nan 0.000 0.421 210 H N 3.259 122.334 119.070 0.008 0.000 2.622 210 H HA 0.518 5.075 4.556 0.001 0.000 0.363 210 H C -1.259 174.059 175.328 -0.017 0.000 1.151 210 H CA -0.873 55.173 56.048 -0.003 0.000 1.184 210 H CB 2.528 32.299 29.762 0.015 0.000 1.643 210 H HN 0.555 nan 8.280 nan 0.000 0.531 211 E N 2.321 122.566 120.200 0.075 0.000 2.308 211 E HA 0.133 4.483 4.350 0.001 0.000 0.275 211 E C -1.563 175.104 176.600 0.113 0.000 0.890 211 E CA -0.749 55.676 56.400 0.043 0.000 0.754 211 E CB 2.217 31.939 29.700 0.037 0.000 1.207 211 E HN 0.788 nan 8.360 nan 0.000 0.426 212 H N 0.903 120.027 119.070 0.090 0.000 2.759 212 H HA 0.810 5.366 4.556 0.001 0.000 0.354 212 H C -1.949 173.420 175.328 0.068 0.000 1.074 212 H CA -0.834 55.267 56.048 0.089 0.000 1.226 212 H CB 1.712 31.538 29.762 0.107 0.000 1.648 212 H HN 0.449 nan 8.280 nan 0.000 0.529 213 A N 3.642 126.537 122.820 0.126 0.000 2.422 213 A HA 0.544 4.864 4.320 0.001 0.000 0.302 213 A C -1.108 176.457 177.584 -0.032 0.000 1.041 213 A CA -0.815 51.178 52.037 -0.074 0.000 0.708 213 A CB 1.889 20.776 19.000 -0.189 0.000 1.257 213 A HN 0.825 nan 8.150 nan 0.000 0.414 214 E N 0.866 121.012 120.200 -0.090 0.000 2.290 214 E HA 0.562 4.913 4.350 0.001 0.000 0.274 214 E C -0.579 175.972 176.600 -0.082 0.000 0.889 214 E CA -0.881 55.488 56.400 -0.051 0.000 0.760 214 E CB 2.335 32.051 29.700 0.026 0.000 1.206 214 E HN 0.882 nan 8.360 nan 0.000 0.419 215 A N 3.312 125.997 122.820 -0.225 0.000 2.354 215 A HA 0.495 4.815 4.320 0.001 0.000 0.269 215 A C -0.501 177.072 177.584 -0.018 0.000 1.109 215 A CA -0.357 51.502 52.037 -0.298 0.000 0.800 215 A CB 0.274 18.695 19.000 -0.965 0.000 1.045 215 A HN 0.721 nan 8.150 nan 0.000 0.489 216 H N -0.413 118.614 119.070 -0.071 0.000 2.961 216 H HA 0.795 5.351 4.556 0.001 0.000 0.371 216 H C -0.940 174.426 175.328 0.063 0.000 1.190 216 H CA -0.323 55.721 56.048 -0.006 0.000 1.138 216 H CB 1.247 31.007 29.762 -0.003 0.000 1.816 216 H HN 0.813 nan 8.280 nan 0.000 0.551 217 S N 0.496 116.275 115.700 0.132 0.000 2.651 217 S HA 0.355 4.825 4.470 0.001 0.000 0.279 217 S C -0.188 174.492 174.600 0.132 0.000 1.148 217 S CA -0.944 57.329 58.200 0.121 0.000 0.837 217 S CB 2.850 66.123 63.200 0.122 0.000 1.138 217 S HN 0.698 nan 8.310 nan 0.000 0.478 218 E N 0.000 120.276 120.200 0.126 0.000 2.725 218 E HA 0.000 4.350 4.350 0.001 0.000 0.291 218 E CA 0.000 56.458 56.400 0.097 0.000 0.976 218 E CB 0.000 29.747 29.700 0.079 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440