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 2aai_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFPKQYPIIN FTTAGATVQS YTNFIRAVRG RLTTGADVRH EIPVLPNRVG DATA SEQUENCE LPINQRFILV ELSNHAELSV TLALDVTNAY VVGYRAGNSA YFFHPDNQED DATA SEQUENCE AEAITHLFTD VQNRYTFAFG GNYDRLEQLA GNLRENIELG NGPLEEAISA DATA SEQUENCE LYYYSTGGTQ LPTLARSFII CIQMISEAAR FQYIEGEMRT RIRYNRRSAP DATA SEQUENCE DPSVITLENS WGRLSTAIQE SNQGAFASPI QLQRRNGSKF SVYDVSILIP DATA SEQUENCE IIALMVYRCA PPPSSQF 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.075 176.117 -0.069 0.000 1.063 1 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 1 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 2 F N 6.030 125.783 119.950 -0.329 0.000 2.571 2 F HA 0.316 4.843 4.527 0.000 0.000 0.390 2 F C -1.914 173.788 175.800 -0.162 0.000 1.043 2 F CA -0.734 57.133 58.000 -0.222 0.000 1.164 2 F CB -0.027 38.828 39.000 -0.242 0.000 1.049 2 F HN 0.056 nan 8.300 nan 0.000 0.552 3 P HA 0.297 nan 4.420 nan 0.000 0.299 3 P C 0.060 176.729 177.300 -1.052 0.000 1.363 3 P CA -0.124 62.547 63.100 -0.714 0.000 0.837 3 P CB 0.018 31.510 31.700 -0.347 0.000 2.115 4 K N -1.995 118.073 120.400 -0.553 0.000 2.004 4 K HA -0.226 4.094 4.320 0.000 0.000 0.116 4 K C -0.513 175.828 176.600 -0.431 0.000 1.340 4 K CA 1.703 57.752 56.287 -0.396 0.000 0.509 4 K CB -0.915 31.421 32.500 -0.275 0.000 0.538 4 K HN 0.455 nan 8.250 nan 0.000 0.955 5 Q N -1.484 118.128 119.800 -0.314 0.000 2.913 5 Q HA 0.130 4.470 4.340 0.000 0.000 0.213 5 Q C -1.716 174.265 176.000 -0.032 0.000 0.981 5 Q CA -0.231 55.496 55.803 -0.128 0.000 1.133 5 Q CB 0.435 29.150 28.738 -0.040 0.000 1.839 5 Q HN 0.407 nan 8.270 nan 0.000 0.540 6 Y N 1.598 122.071 120.300 0.289 0.000 2.357 6 Y HA 0.318 4.869 4.550 0.000 0.000 0.340 6 Y C -1.471 174.521 175.900 0.153 0.000 1.260 6 Y CA -1.255 56.973 58.100 0.213 0.000 1.425 6 Y CB -0.146 38.424 38.460 0.183 0.000 1.326 6 Y HN 0.308 nan 8.280 nan 0.000 0.580 7 P HA 0.206 nan 4.420 nan 0.000 0.271 7 P C -0.957 176.464 177.300 0.201 0.000 1.216 7 P CA 0.252 63.475 63.100 0.205 0.000 0.776 7 P CB 0.461 32.261 31.700 0.167 0.000 0.881 8 I N 3.670 124.344 120.570 0.172 0.000 2.439 8 I HA 0.334 4.504 4.170 0.000 0.000 0.285 8 I C -0.560 175.658 176.117 0.169 0.000 1.021 8 I CA -0.659 60.749 61.300 0.181 0.000 1.091 8 I CB 1.493 39.598 38.000 0.176 0.000 1.242 8 I HN 0.115 nan 8.210 nan 0.000 0.439 9 I N 6.406 127.095 120.570 0.198 0.000 2.378 9 I HA 0.311 4.482 4.170 0.000 0.000 0.291 9 I C -0.467 175.816 176.117 0.276 0.000 0.992 9 I CA -0.273 61.166 61.300 0.232 0.000 1.154 9 I CB 1.394 39.543 38.000 0.250 0.000 1.315 9 I HN 0.541 nan 8.210 nan 0.000 0.448 10 N N 6.044 124.879 118.700 0.224 0.000 2.269 10 N HA 0.657 5.397 4.740 0.000 0.000 0.304 10 N C -1.150 174.430 175.510 0.116 0.000 1.072 10 N CA -0.699 52.444 53.050 0.155 0.000 0.802 10 N CB 1.667 40.209 38.487 0.091 0.000 1.348 10 N HN 0.354 nan 8.380 nan 0.000 0.484 11 F N -0.052 119.731 119.950 -0.280 0.000 2.579 11 F HA 0.759 5.286 4.527 0.000 0.000 0.324 11 F C -0.581 175.058 175.800 -0.268 0.000 1.058 11 F CA -0.669 57.053 58.000 -0.464 0.000 0.944 11 F CB 2.392 40.612 39.000 -1.300 0.000 1.245 11 F HN 0.529 nan 8.300 nan 0.000 0.477 12 T N 1.480 115.362 114.554 -1.120 0.000 2.886 12 T HA 0.316 4.666 4.350 0.000 0.000 0.292 12 T C 0.563 174.578 174.700 -1.141 0.000 1.012 12 T CA 0.139 61.744 62.100 -0.825 0.000 0.982 12 T CB 1.146 69.762 68.868 -0.419 0.000 1.018 12 T HN 0.827 nan 8.240 nan 0.000 0.451 13 T N 1.906 116.069 114.554 -0.651 0.000 3.088 13 T HA 0.232 4.582 4.350 0.000 0.000 0.259 13 T C 1.998 176.531 174.700 -0.277 0.000 1.122 13 T CA 0.669 62.532 62.100 -0.395 0.000 1.095 13 T CB -0.219 68.561 68.868 -0.146 0.000 0.930 13 T HN 0.662 nan 8.240 nan 0.000 0.508 14 A N 2.442 125.079 122.820 -0.305 0.000 1.908 14 A HA 0.290 4.610 4.320 0.000 0.000 0.211 14 A C 2.080 179.491 177.584 -0.289 0.000 1.225 14 A CA 1.280 53.142 52.037 -0.290 0.000 0.689 14 A CB -1.389 17.272 19.000 -0.565 0.000 0.843 14 A HN 0.690 nan 8.150 nan 0.000 0.472 15 G N -0.750 107.848 108.800 -0.335 0.000 4.420 15 G HA2 0.524 4.484 3.960 0.000 0.000 0.299 15 G HA3 0.524 4.484 3.960 0.000 0.000 0.299 15 G C 0.174 174.989 174.900 -0.142 0.000 1.343 15 G CA 0.418 45.397 45.100 -0.202 0.000 1.272 15 G HN 0.886 nan 8.290 nan 0.000 0.610 16 A N 0.672 123.411 122.820 -0.135 0.000 2.540 16 A HA 0.598 4.918 4.320 0.000 0.000 0.239 16 A C 0.557 178.165 177.584 0.041 0.000 1.061 16 A CA 0.536 52.559 52.037 -0.024 0.000 0.758 16 A CB 0.569 19.583 19.000 0.023 0.000 0.991 16 A HN 0.391 nan 8.150 nan 0.000 0.502 17 T N 0.114 114.731 114.554 0.105 0.000 2.812 17 T HA 0.407 4.757 4.350 0.000 0.000 0.294 17 T C 1.285 176.050 174.700 0.109 0.000 1.159 17 T CA 0.139 62.278 62.100 0.065 0.000 1.008 17 T CB 1.274 70.166 68.868 0.041 0.000 1.289 17 T HN 1.309 nan 8.240 nan 0.000 0.514 18 V N 1.035 120.984 119.914 0.058 0.000 2.453 18 V HA -0.035 4.085 4.120 0.000 0.000 0.247 18 V C 2.037 178.208 176.094 0.128 0.000 1.048 18 V CA 1.497 63.844 62.300 0.078 0.000 1.049 18 V CB -1.003 30.822 31.823 0.003 0.000 0.672 18 V HN 0.719 nan 8.190 nan 0.000 0.457 19 Q N 2.163 122.019 119.800 0.094 0.000 2.079 19 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 19 Q C 2.544 178.625 176.000 0.134 0.000 0.974 19 Q CA 2.366 58.225 55.803 0.093 0.000 0.840 19 Q CB -0.547 28.230 28.738 0.066 0.000 0.898 19 Q HN 0.923 nan 8.270 nan 0.000 0.430 20 S N -0.942 114.868 115.700 0.183 0.000 2.428 20 S HA -0.133 4.337 4.470 0.000 0.000 0.230 20 S C 1.745 176.559 174.600 0.357 0.000 1.014 20 S CA 0.576 58.931 58.200 0.259 0.000 0.957 20 S CB -0.528 62.837 63.200 0.275 0.000 0.784 20 S HN 0.421 nan 8.310 nan 0.000 0.499 21 Y N 3.140 123.557 120.300 0.195 0.000 2.114 21 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 21 Y C 2.642 178.549 175.900 0.012 0.000 1.143 21 Y CA 1.935 60.038 58.100 0.005 0.000 1.135 21 Y CB -1.135 37.327 38.460 0.002 0.000 0.980 21 Y HN 0.241 nan 8.280 nan 0.000 0.499 22 T N 0.991 115.564 114.554 0.032 0.000 2.684 22 T HA -0.199 4.151 4.350 0.000 0.000 0.267 22 T C 1.558 176.208 174.700 -0.082 0.000 1.036 22 T CA 1.732 63.800 62.100 -0.054 0.000 1.148 22 T CB -0.353 68.537 68.868 0.037 0.000 0.863 22 T HN 0.369 nan 8.240 nan 0.000 0.436 23 N N 0.636 119.338 118.700 0.004 0.000 2.459 23 N HA 0.014 4.754 4.740 0.000 0.000 0.181 23 N C 1.407 176.930 175.510 0.021 0.000 1.046 23 N CA 0.360 53.420 53.050 0.017 0.000 0.904 23 N CB -0.401 38.126 38.487 0.066 0.000 0.964 23 N HN 0.371 nan 8.380 nan 0.000 0.444 24 F N 1.970 121.821 119.950 -0.166 0.000 2.113 24 F HA -0.024 4.503 4.527 0.000 0.000 0.297 24 F C 1.816 177.467 175.800 -0.248 0.000 1.103 24 F CA 0.893 58.772 58.000 -0.202 0.000 1.248 24 F CB -0.212 38.527 39.000 -0.435 0.000 0.999 24 F HN -0.166 nan 8.300 nan 0.000 0.475 25 I N 0.819 121.016 120.570 -0.621 0.000 2.252 25 I HA -0.195 3.975 4.170 0.000 0.000 0.245 25 I C 2.396 178.310 176.117 -0.338 0.000 1.102 25 I CA 1.158 62.090 61.300 -0.614 0.000 1.385 25 I CB -1.463 36.199 38.000 -0.564 0.000 1.064 25 I HN 0.159 nan 8.210 nan 0.000 0.414 26 R N 1.310 121.686 120.500 -0.207 0.000 2.103 26 R HA -0.140 4.200 4.340 0.000 0.000 0.242 26 R C 2.421 178.656 176.300 -0.108 0.000 1.142 26 R CA 1.707 57.736 56.100 -0.119 0.000 0.960 26 R CB -0.633 29.628 30.300 -0.064 0.000 0.858 26 R HN 0.385 nan 8.270 nan 0.000 0.439 27 A N 0.642 123.399 122.820 -0.104 0.000 1.933 27 A HA -0.102 4.218 4.320 0.000 0.000 0.218 27 A C 2.382 179.911 177.584 -0.090 0.000 1.175 27 A CA 1.355 53.358 52.037 -0.057 0.000 0.628 27 A CB -0.509 18.494 19.000 0.007 0.000 0.814 27 A HN 0.128 nan 8.150 nan 0.000 0.444 28 V N -0.389 119.399 119.914 -0.211 0.000 2.261 28 V HA -0.255 3.865 4.120 0.000 0.000 0.246 28 V C 2.650 178.662 176.094 -0.136 0.000 1.047 28 V CA 2.403 64.572 62.300 -0.218 0.000 1.015 28 V CB -0.719 30.834 31.823 -0.451 0.000 0.642 28 V HN 0.567 nan 8.190 nan 0.000 0.446 29 R N 0.218 120.631 120.500 -0.145 0.000 2.083 29 R HA -0.132 4.208 4.340 0.000 0.000 0.237 29 R C 2.272 178.545 176.300 -0.045 0.000 1.137 29 R CA 1.696 57.744 56.100 -0.088 0.000 0.951 29 R CB -0.914 29.332 30.300 -0.090 0.000 0.851 29 R HN 0.572 nan 8.270 nan 0.000 0.434 30 G N -1.043 107.733 108.800 -0.040 0.000 2.598 30 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 30 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 30 G C 1.456 176.356 174.900 0.000 0.000 1.131 30 G CA 0.217 45.309 45.100 -0.013 0.000 0.785 30 G HN 0.149 nan 8.290 nan 0.000 0.539 31 R N -0.633 119.865 120.500 -0.004 0.000 2.237 31 R HA 0.386 4.726 4.340 0.000 0.000 0.195 31 R C 2.303 178.614 176.300 0.017 0.000 0.956 31 R CA 0.214 56.325 56.100 0.018 0.000 1.029 31 R CB -0.226 30.089 30.300 0.025 0.000 0.972 31 R HN 0.353 nan 8.270 nan 0.000 0.493 32 L N -0.375 120.849 121.223 0.002 0.000 2.068 32 L HA 0.078 4.419 4.340 0.000 0.000 0.204 32 L C 0.735 177.616 176.870 0.018 0.000 1.076 32 L CA 1.092 55.937 54.840 0.008 0.000 0.753 32 L CB -0.344 41.716 42.059 0.000 0.000 0.910 32 L HN 0.145 nan 8.230 nan 0.000 0.439 33 T N -3.974 110.592 114.554 0.019 0.000 2.902 33 T HA 0.286 4.636 4.350 0.000 0.000 0.283 33 T C 0.705 175.419 174.700 0.024 0.000 1.009 33 T CA -0.288 61.829 62.100 0.027 0.000 1.051 33 T CB 1.570 70.456 68.868 0.030 0.000 0.999 33 T HN 0.146 nan 8.240 nan 0.000 0.474 34 T N -1.956 112.614 114.554 0.027 0.000 3.086 34 T HA 0.454 4.804 4.350 0.000 0.000 0.250 34 T C 1.761 176.477 174.700 0.026 0.000 1.074 34 T CA 0.055 62.170 62.100 0.026 0.000 0.988 34 T CB -0.300 68.583 68.868 0.024 0.000 0.988 34 T HN 1.524 nan 8.240 nan 0.000 0.530 35 G N 1.052 109.869 108.800 0.028 0.000 2.225 35 G HA2 -0.274 3.686 3.960 0.000 0.000 0.254 35 G HA3 -0.274 3.686 3.960 0.000 0.000 0.254 35 G C 1.206 176.124 174.900 0.030 0.000 0.988 35 G CA 0.127 45.243 45.100 0.027 0.000 0.625 35 G HN 0.926 nan 8.290 nan 0.000 0.527 36 A N -0.449 122.392 122.820 0.034 0.000 1.929 36 A HA 0.337 4.657 4.320 0.000 0.000 0.216 36 A C 1.155 178.765 177.584 0.042 0.000 1.176 36 A CA 2.043 54.101 52.037 0.035 0.000 0.628 36 A CB 0.021 19.043 19.000 0.037 0.000 0.816 36 A HN 0.570 nan 8.150 nan 0.000 0.444 37 D N -0.387 120.044 120.400 0.052 0.000 2.469 37 D HA 0.476 5.116 4.640 0.000 0.000 0.251 37 D C -1.539 174.794 176.300 0.055 0.000 1.173 37 D CA -0.177 53.859 54.000 0.061 0.000 0.882 37 D CB 1.366 42.215 40.800 0.082 0.000 1.129 37 D HN -0.074 nan 8.370 nan 0.000 0.549 38 V N 4.765 124.712 119.914 0.055 0.000 2.495 38 V HA 0.573 4.693 4.120 0.000 0.000 0.298 38 V C 0.073 176.207 176.094 0.067 0.000 1.031 38 V CA -0.701 61.629 62.300 0.049 0.000 0.871 38 V CB 1.943 33.792 31.823 0.043 0.000 0.988 38 V HN 0.375 nan 8.190 nan 0.000 0.432 39 R N 3.514 124.032 120.500 0.031 0.000 2.473 39 R HA 0.490 4.830 4.340 0.000 0.000 0.303 39 R C -0.563 175.662 176.300 -0.125 0.000 1.002 39 R CA -0.740 55.333 56.100 -0.044 0.000 0.884 39 R CB 0.819 31.055 30.300 -0.106 0.000 1.173 39 R HN 0.921 nan 8.270 nan 0.000 0.464 40 H N 2.572 121.562 119.070 -0.133 0.000 2.819 40 H HA -0.193 4.363 4.556 0.000 0.000 0.315 40 H C 0.074 175.382 175.328 -0.034 0.000 1.242 40 H CA 1.156 57.140 56.048 -0.107 0.000 1.157 40 H CB -0.944 28.690 29.762 -0.213 0.000 1.451 40 H HN 0.973 nan 8.280 nan 0.000 0.430 41 E N -2.690 117.549 120.200 0.065 0.000 4.067 41 E HA -0.266 4.084 4.350 0.000 0.000 0.346 41 E C 0.215 176.843 176.600 0.047 0.000 0.613 41 E CA 1.494 57.928 56.400 0.057 0.000 1.252 41 E CB -0.875 28.863 29.700 0.065 0.000 1.731 41 E HN 0.504 nan 8.360 nan 0.000 0.406 42 I N 1.825 122.419 120.570 0.041 0.000 2.472 42 I HA 0.179 4.349 4.170 0.000 0.000 0.290 42 I C -2.220 173.912 176.117 0.025 0.000 1.016 42 I CA -1.800 59.518 61.300 0.030 0.000 1.348 42 I CB 0.608 38.620 38.000 0.019 0.000 1.417 42 I HN -0.218 nan 8.210 nan 0.000 0.521 43 P HA 0.131 nan 4.420 nan 0.000 0.271 43 P C -0.990 176.332 177.300 0.035 0.000 1.216 43 P CA -0.097 63.022 63.100 0.033 0.000 0.776 43 P CB 0.740 32.460 31.700 0.033 0.000 0.881 44 V N 4.234 124.173 119.914 0.041 0.000 2.581 44 V HA 0.325 4.445 4.120 0.000 0.000 0.303 44 V C 0.554 176.696 176.094 0.080 0.000 1.041 44 V CA -0.635 61.693 62.300 0.047 0.000 0.907 44 V CB 1.336 33.181 31.823 0.037 0.000 0.994 44 V HN 0.370 nan 8.190 nan 0.000 0.442 45 L N 4.293 125.575 121.223 0.098 0.000 2.469 45 L HA 0.462 4.802 4.340 0.000 0.000 0.253 45 L C -2.193 174.729 176.870 0.086 0.000 1.143 45 L CA -1.701 53.195 54.840 0.094 0.000 0.804 45 L CB 0.428 42.561 42.059 0.124 0.000 1.214 45 L HN 0.396 nan 8.230 nan 0.000 0.476 46 P HA 0.038 nan 4.420 nan 0.000 0.272 46 P C -1.118 176.121 177.300 -0.101 0.000 1.240 46 P CA -0.261 62.825 63.100 -0.023 0.000 0.791 46 P CB 0.412 32.086 31.700 -0.043 0.000 0.978 47 N N 1.746 120.282 118.700 -0.274 0.000 2.455 47 N HA 0.045 4.785 4.740 0.000 0.000 0.280 47 N C 1.021 176.358 175.510 -0.288 0.000 1.055 47 N CA -0.405 52.328 53.050 -0.527 0.000 0.961 47 N CB 0.518 38.383 38.487 -1.037 0.000 1.121 47 N HN 0.209 nan 8.380 nan 0.000 0.476 48 R N 3.361 123.732 120.500 -0.216 0.000 2.307 48 R HA 0.021 4.361 4.340 0.000 0.000 0.199 48 R C 0.261 176.477 176.300 -0.139 0.000 1.000 48 R CA 0.675 56.683 56.100 -0.155 0.000 1.023 48 R CB -0.985 29.244 30.300 -0.118 0.000 0.908 48 R HN 0.400 nan 8.270 nan 0.000 0.473 49 V N 1.091 120.908 119.914 -0.162 0.000 2.249 49 V HA 0.035 4.155 4.120 0.000 0.000 0.239 49 V C 1.522 177.550 176.094 -0.109 0.000 1.038 49 V CA 1.801 64.030 62.300 -0.119 0.000 1.005 49 V CB -0.926 30.823 31.823 -0.124 0.000 0.646 49 V HN 0.501 nan 8.190 nan 0.000 0.455 50 G N 1.310 110.027 108.800 -0.138 0.000 2.716 50 G HA2 0.475 4.435 3.960 0.000 0.000 0.296 50 G HA3 0.475 4.435 3.960 0.000 0.000 0.296 50 G C -0.721 174.121 174.900 -0.098 0.000 0.811 50 G CA 0.149 45.188 45.100 -0.101 0.000 1.758 50 G HN 0.266 nan 8.290 nan 0.000 0.512 51 L N 2.905 124.084 121.223 -0.073 0.000 2.710 51 L HA 0.227 4.567 4.340 0.000 0.000 0.262 51 L C -2.422 174.430 176.870 -0.031 0.000 0.940 51 L CA -1.504 53.299 54.840 -0.061 0.000 0.944 51 L CB 3.159 45.161 42.059 -0.095 0.000 1.348 51 L HN 0.305 nan 8.230 nan 0.000 0.425 52 P HA 0.112 nan 4.420 nan 0.000 0.265 52 P C 0.874 178.214 177.300 0.067 0.000 1.193 52 P CA -0.458 62.663 63.100 0.036 0.000 0.765 52 P CB 0.542 32.267 31.700 0.042 0.000 0.823 53 I N 0.824 121.468 120.570 0.123 0.000 2.530 53 I HA -0.256 3.914 4.170 0.000 0.000 0.257 53 I C 1.608 177.938 176.117 0.356 0.000 1.179 53 I CA 1.330 62.759 61.300 0.215 0.000 1.440 53 I CB -1.511 36.727 38.000 0.397 0.000 1.087 53 I HN 0.320 nan 8.210 nan 0.000 0.440 54 N N 0.936 119.834 118.700 0.331 0.000 2.459 54 N HA -0.181 4.559 4.740 0.000 0.000 0.181 54 N C 1.585 177.296 175.510 0.334 0.000 1.046 54 N CA 0.847 54.123 53.050 0.377 0.000 0.904 54 N CB -0.334 38.267 38.487 0.190 0.000 0.964 54 N HN 0.474 nan 8.380 nan 0.000 0.444 55 Q N -0.013 119.908 119.800 0.202 0.000 2.356 55 Q HA 0.202 4.542 4.340 0.000 0.000 0.205 55 Q C 1.676 177.705 176.000 0.050 0.000 0.901 55 Q CA 0.050 55.931 55.803 0.130 0.000 0.938 55 Q CB 0.219 28.989 28.738 0.054 0.000 1.081 55 Q HN 0.111 nan 8.270 nan 0.000 0.517 56 R N -0.655 119.825 120.500 -0.033 0.000 2.115 56 R HA 0.042 4.382 4.340 0.000 0.000 0.230 56 R C -0.621 175.200 176.300 -0.799 0.000 1.111 56 R CA 1.025 56.855 56.100 -0.450 0.000 0.976 56 R CB 0.226 30.117 30.300 -0.681 0.000 0.870 56 R HN 0.038 nan 8.270 nan 0.000 0.445 57 F N -0.925 118.861 119.950 -0.273 0.000 2.599 57 F HA 0.421 4.948 4.527 0.000 0.000 0.311 57 F C -0.255 175.363 175.800 -0.303 0.000 1.076 57 F CA -1.526 56.243 58.000 -0.385 0.000 0.937 57 F CB 1.498 40.088 39.000 -0.684 0.000 1.282 57 F HN -0.219 nan 8.300 nan 0.000 0.460 58 I N 0.282 120.882 120.570 0.050 0.000 2.846 58 I HA 0.748 4.918 4.170 0.000 0.000 0.307 58 I C -1.574 174.615 176.117 0.119 0.000 1.053 58 I CA -1.200 60.163 61.300 0.104 0.000 1.050 58 I CB 1.819 39.878 38.000 0.099 0.000 1.239 58 I HN 0.205 nan 8.210 nan 0.000 0.439 59 L N 4.504 125.831 121.223 0.172 0.000 2.322 59 L HA 0.557 4.897 4.340 0.000 0.000 0.281 59 L C -0.348 176.660 176.870 0.229 0.000 1.014 59 L CA -0.593 54.373 54.840 0.210 0.000 0.815 59 L CB 1.761 43.971 42.059 0.252 0.000 1.247 59 L HN 0.417 nan 8.230 nan 0.000 0.421 60 V N 3.233 123.298 119.914 0.252 0.000 2.357 60 V HA 0.335 4.455 4.120 0.000 0.000 0.284 60 V C 0.087 176.328 176.094 0.245 0.000 1.018 60 V CA -0.725 61.744 62.300 0.281 0.000 0.841 60 V CB 1.500 33.508 31.823 0.308 0.000 0.991 60 V HN 0.738 nan 8.190 nan 0.000 0.437 61 E N 5.567 125.889 120.200 0.204 0.000 2.081 61 E HA 0.374 4.724 4.350 0.000 0.000 0.281 61 E C -1.541 175.113 176.600 0.090 0.000 0.986 61 E CA -0.700 55.788 56.400 0.147 0.000 0.796 61 E CB 1.095 30.872 29.700 0.129 0.000 1.085 61 E HN 0.347 nan 8.360 nan 0.000 0.398 62 L N 3.228 124.491 121.223 0.068 0.000 2.334 62 L HA 0.455 4.796 4.340 0.000 0.000 0.275 62 L C 0.172 177.025 176.870 -0.028 0.000 1.036 62 L CA -0.483 54.363 54.840 0.009 0.000 0.807 62 L CB 1.378 43.459 42.059 0.037 0.000 1.231 62 L HN 0.668 nan 8.230 nan 0.000 0.438 63 S N 1.170 116.819 115.700 -0.085 0.000 2.651 63 S HA 0.702 5.172 4.470 0.000 0.000 0.279 63 S C -0.963 173.569 174.600 -0.112 0.000 1.148 63 S CA -1.062 57.083 58.200 -0.091 0.000 0.837 63 S CB 2.135 65.293 63.200 -0.072 0.000 1.138 63 S HN 0.475 nan 8.310 nan 0.000 0.478 64 N N 0.559 119.208 118.700 -0.085 0.000 2.417 64 N HA 0.366 5.106 4.740 0.000 0.000 0.300 64 N C -1.537 173.995 175.510 0.036 0.000 1.102 64 N CA -0.379 52.635 53.050 -0.059 0.000 0.886 64 N CB 0.894 39.338 38.487 -0.070 0.000 1.203 64 N HN 0.637 nan 8.380 nan 0.000 0.496 65 H N 0.848 119.849 119.070 -0.114 0.000 2.702 65 H HA 0.543 5.099 4.556 0.000 0.000 0.252 65 H C -0.198 175.087 175.328 -0.073 0.000 1.493 65 H CA -0.530 55.463 56.048 -0.091 0.000 1.273 65 H CB 0.059 29.774 29.762 -0.079 0.000 1.537 65 H HN 0.713 nan 8.280 nan 0.000 0.547 66 A N 2.008 124.833 122.820 0.008 0.000 2.360 66 A HA 0.173 4.493 4.320 0.000 0.000 0.220 66 A C 0.933 178.477 177.584 -0.067 0.000 2.743 66 A CA 0.385 52.407 52.037 -0.026 0.000 1.679 66 A CB -0.222 18.771 19.000 -0.012 0.000 0.422 66 A HN 0.507 nan 8.150 nan 0.000 0.653 67 E N -1.334 118.802 120.200 -0.107 0.000 3.968 67 E HA -0.214 4.136 4.350 0.000 0.000 0.170 67 E C 0.222 176.694 176.600 -0.214 0.000 1.077 67 E CA 1.475 57.785 56.400 -0.150 0.000 2.595 67 E CB -1.404 28.222 29.700 -0.124 0.000 1.641 67 E HN 0.642 nan 8.360 nan 0.000 0.542 68 L N 0.772 121.825 121.223 -0.284 0.000 2.464 68 L HA 0.466 4.806 4.340 0.000 0.000 0.224 68 L C 0.771 177.459 176.870 -0.303 0.000 1.219 68 L CA 0.375 54.929 54.840 -0.477 0.000 0.831 68 L CB 0.641 42.319 42.059 -0.635 0.000 1.284 68 L HN 0.286 nan 8.230 nan 0.000 0.522 69 S N -0.677 114.856 115.700 -0.278 0.000 2.542 69 S HA 0.630 5.100 4.470 0.000 0.000 0.276 69 S C -1.595 173.031 174.600 0.043 0.000 1.148 69 S CA -0.605 57.543 58.200 -0.087 0.000 0.886 69 S CB 1.749 64.910 63.200 -0.064 0.000 1.109 69 S HN 0.392 nan 8.310 nan 0.000 0.458 70 V N 2.443 122.402 119.914 0.075 0.000 3.049 70 V HA 0.798 4.918 4.120 0.000 0.000 0.309 70 V C -0.874 175.298 176.094 0.129 0.000 1.148 70 V CA -0.274 62.109 62.300 0.138 0.000 0.990 70 V CB 2.661 34.549 31.823 0.108 0.000 1.039 70 V HN 1.018 nan 8.190 nan 0.000 0.430 71 T N 5.794 120.440 114.554 0.154 0.000 2.815 71 T HA 0.571 4.921 4.350 0.000 0.000 0.289 71 T C -0.700 174.176 174.700 0.294 0.000 1.000 71 T CA -0.191 62.032 62.100 0.206 0.000 0.958 71 T CB 0.592 69.589 68.868 0.215 0.000 0.944 71 T HN 0.429 nan 8.240 nan 0.000 0.442 72 L N 2.657 124.057 121.223 0.296 0.000 2.289 72 L HA 0.706 5.046 4.340 0.000 0.000 0.285 72 L C 0.625 177.696 176.870 0.337 0.000 1.049 72 L CA -1.078 53.963 54.840 0.335 0.000 0.804 72 L CB 0.978 43.190 42.059 0.254 0.000 1.195 72 L HN 0.599 nan 8.230 nan 0.000 0.428 73 A N 4.523 127.560 122.820 0.361 0.000 2.310 73 A HA 0.574 4.894 4.320 0.000 0.000 0.300 73 A C -0.501 177.205 177.584 0.202 0.000 1.269 73 A CA -0.416 51.743 52.037 0.204 0.000 0.909 73 A CB 0.082 19.106 19.000 0.040 0.000 1.144 73 A HN 0.492 nan 8.150 nan 0.000 0.540 74 L N 2.374 123.709 121.223 0.187 0.000 2.312 74 L HA 0.319 4.659 4.340 0.000 0.000 0.281 74 L C 0.227 177.242 176.870 0.242 0.000 1.070 74 L CA -0.006 54.941 54.840 0.178 0.000 0.805 74 L CB 1.308 43.431 42.059 0.107 0.000 1.174 74 L HN 0.680 nan 8.230 nan 0.000 0.434 75 D N 2.025 122.576 120.400 0.251 0.000 2.295 75 D HA 0.092 4.732 4.640 0.000 0.000 0.248 75 D C 1.005 177.316 176.300 0.020 0.000 1.154 75 D CA -0.128 53.958 54.000 0.144 0.000 0.857 75 D CB 1.512 42.422 40.800 0.182 0.000 1.117 75 D HN 0.276 nan 8.370 nan 0.000 0.468 76 V N 3.495 123.357 119.914 -0.086 0.000 2.469 76 V HA -0.263 3.857 4.120 0.000 0.000 0.251 76 V C 2.360 178.445 176.094 -0.014 0.000 1.064 76 V CA 2.572 64.841 62.300 -0.052 0.000 1.066 76 V CB -0.710 31.050 31.823 -0.105 0.000 0.667 76 V HN 0.833 nan 8.190 nan 0.000 0.461 77 T N -1.144 113.389 114.554 -0.036 0.000 3.055 77 T HA -0.043 4.307 4.350 0.000 0.000 0.265 77 T C 1.025 175.797 174.700 0.119 0.000 1.111 77 T CA 1.130 63.236 62.100 0.010 0.000 1.118 77 T CB -0.276 68.559 68.868 -0.056 0.000 0.909 77 T HN 0.678 nan 8.240 nan 0.000 0.501 78 N N 0.076 118.877 118.700 0.168 0.000 2.142 78 N HA 0.430 5.170 4.740 0.000 0.000 0.233 78 N C 0.764 176.371 175.510 0.161 0.000 1.335 78 N CA 0.114 53.367 53.050 0.338 0.000 0.837 78 N CB 0.003 38.657 38.487 0.278 0.000 1.238 78 N HN 0.411 nan 8.380 nan 0.000 0.501 79 A N -0.856 122.021 122.820 0.095 0.000 2.798 79 A HA -0.275 4.045 4.320 0.000 0.000 0.282 79 A C -0.540 177.077 177.584 0.055 0.000 1.464 79 A CA 1.111 53.157 52.037 0.016 0.000 0.844 79 A CB -2.656 16.280 19.000 -0.105 0.000 1.006 79 A HN 0.635 nan 8.150 nan 0.000 0.577 80 Y N -1.510 118.779 120.300 -0.018 0.000 2.446 80 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 80 Y C 0.439 176.383 175.900 0.074 0.000 1.055 80 Y CA -0.547 57.546 58.100 -0.013 0.000 1.101 80 Y CB 1.708 40.144 38.460 -0.041 0.000 1.221 80 Y HN 0.192 nan 8.280 nan 0.000 0.460 81 V N 6.501 126.328 119.914 -0.146 0.000 2.479 81 V HA -0.009 4.111 4.120 0.000 0.000 0.281 81 V C 0.772 177.056 176.094 0.317 0.000 1.031 81 V CA 0.557 62.906 62.300 0.081 0.000 1.038 81 V CB 0.469 32.302 31.823 0.016 0.000 0.981 81 V HN 0.824 nan 8.190 nan 0.000 0.478 82 V N 2.793 122.927 119.914 0.366 0.000 2.992 82 V HA 0.620 4.740 4.120 0.000 0.000 0.250 82 V C 0.904 177.297 176.094 0.499 0.000 1.090 82 V CA 1.174 63.730 62.300 0.427 0.000 1.101 82 V CB -0.513 31.448 31.823 0.231 0.000 0.743 82 V HN 0.970 nan 8.190 nan 0.000 0.468 83 G N -0.439 108.619 108.800 0.431 0.000 2.364 83 G HA2 0.539 4.499 3.960 0.000 0.000 0.286 83 G HA3 0.539 4.499 3.960 0.000 0.000 0.286 83 G C -1.621 173.553 174.900 0.458 0.000 1.241 83 G CA -0.097 45.213 45.100 0.349 0.000 0.887 83 G HN 0.989 nan 8.290 nan 0.000 0.484 84 Y N -1.156 119.158 120.300 0.024 0.000 2.677 84 Y HA 0.852 5.402 4.550 0.000 0.000 0.334 84 Y C -0.985 174.624 175.900 -0.485 0.000 1.196 84 Y CA -1.345 56.718 58.100 -0.062 0.000 1.059 84 Y CB 1.247 39.744 38.460 0.062 0.000 1.315 84 Y HN 0.811 nan 8.280 nan 0.000 0.455 85 R N 2.571 122.690 120.500 -0.636 0.000 2.599 85 R HA 0.952 5.292 4.340 0.000 0.000 0.295 85 R C -1.967 174.198 176.300 -0.225 0.000 0.963 85 R CA -0.710 54.935 56.100 -0.758 0.000 0.883 85 R CB 1.910 31.536 30.300 -1.124 0.000 1.171 85 R HN 1.299 nan 8.270 nan 0.000 0.450 86 A N 3.149 125.866 122.820 -0.171 0.000 2.446 86 A HA 0.623 4.943 4.320 0.000 0.000 0.282 86 A C 0.398 177.938 177.584 -0.073 0.000 1.102 86 A CA -0.028 52.000 52.037 -0.014 0.000 0.737 86 A CB 1.068 20.043 19.000 -0.042 0.000 1.212 86 A HN 1.268 nan 8.150 nan 0.000 0.434 87 G N 2.920 111.761 108.800 0.069 0.000 2.565 87 G HA2 -0.345 3.615 3.960 0.000 0.000 0.295 87 G HA3 -0.345 3.615 3.960 0.000 0.000 0.295 87 G C 0.794 175.689 174.900 -0.008 0.000 1.165 87 G CA 0.751 45.887 45.100 0.061 0.000 0.977 87 G HN 1.798 nan 8.290 nan 0.000 0.546 88 N N 1.060 119.742 118.700 -0.030 0.000 2.270 88 N HA 0.260 5.000 4.740 0.000 0.000 0.198 88 N C 0.385 175.839 175.510 -0.094 0.000 1.117 88 N CA 1.073 54.098 53.050 -0.041 0.000 0.845 88 N CB 0.550 39.026 38.487 -0.020 0.000 0.980 88 N HN 0.508 nan 8.380 nan 0.000 0.486 89 S N -0.092 115.529 115.700 -0.131 0.000 2.566 89 S HA 0.811 5.281 4.470 0.000 0.000 0.298 89 S C -0.937 173.418 174.600 -0.408 0.000 1.083 89 S CA -0.719 57.345 58.200 -0.226 0.000 0.978 89 S CB 2.011 65.157 63.200 -0.090 0.000 1.073 89 S HN 0.455 nan 8.310 nan 0.000 0.491 90 A N 2.027 124.465 122.820 -0.636 0.000 2.375 90 A HA 0.744 5.064 4.320 0.000 0.000 0.295 90 A C -1.955 175.031 177.584 -0.997 0.000 1.066 90 A CA -0.539 51.032 52.037 -0.777 0.000 0.722 90 A CB 0.610 19.276 19.000 -0.556 0.000 1.206 90 A HN 0.696 nan 8.150 nan 0.000 0.435 91 Y N 0.939 120.622 120.300 -1.028 0.000 2.376 91 Y HA 0.730 5.280 4.550 0.000 0.000 0.340 91 Y C -0.733 174.598 175.900 -0.947 0.000 0.965 91 Y CA -0.847 56.676 58.100 -0.962 0.000 1.078 91 Y CB 1.856 39.765 38.460 -0.919 0.000 1.193 91 Y HN 0.570 nan 8.280 nan 0.000 0.452 92 F N 2.112 121.862 119.950 -0.333 0.000 2.551 92 F HA 0.525 5.052 4.527 0.000 0.000 0.316 92 F C -0.601 175.165 175.800 -0.057 0.000 1.089 92 F CA -1.468 56.446 58.000 -0.145 0.000 0.915 92 F CB 0.969 39.923 39.000 -0.077 0.000 1.186 92 F HN 0.243 nan 8.300 nan 0.000 0.456 93 F N 1.323 121.511 119.950 0.397 0.000 2.545 93 F HA 0.040 4.567 4.527 0.000 0.000 0.348 93 F C 1.248 177.171 175.800 0.204 0.000 1.163 93 F CA -0.063 58.104 58.000 0.279 0.000 1.331 93 F CB 0.165 39.249 39.000 0.140 0.000 1.138 93 F HN 0.443 nan 8.300 nan 0.000 0.602 94 H N 5.370 124.623 119.070 0.305 0.000 3.086 94 H HA 0.088 4.644 4.556 0.000 0.000 0.265 94 H C -2.207 173.194 175.328 0.122 0.000 1.092 94 H CA -1.722 54.423 56.048 0.162 0.000 1.487 94 H CB 0.324 30.162 29.762 0.127 0.000 1.514 94 H HN 0.253 nan 8.280 nan 0.000 0.497 95 P HA -0.059 nan 4.420 nan 0.000 0.265 95 P C -0.211 176.902 177.300 -0.313 0.000 1.187 95 P CA 0.002 62.973 63.100 -0.215 0.000 0.766 95 P CB 0.998 32.576 31.700 -0.203 0.000 0.820 96 D N 0.980 121.296 120.400 -0.139 0.000 2.363 96 D HA 0.068 4.708 4.640 0.000 0.000 0.214 96 D C 0.394 176.651 176.300 -0.071 0.000 1.093 96 D CA 0.553 54.500 54.000 -0.088 0.000 0.837 96 D CB -0.067 40.719 40.800 -0.022 0.000 0.948 96 D HN 0.561 nan 8.370 nan 0.000 0.507 97 N N -1.729 116.918 118.700 -0.088 0.000 2.710 97 N HA 0.015 4.755 4.740 0.000 0.000 0.257 97 N C 0.325 175.794 175.510 -0.069 0.000 1.327 97 N CA -0.671 52.343 53.050 -0.060 0.000 0.861 97 N CB 1.279 39.740 38.487 -0.044 0.000 1.532 97 N HN -0.301 nan 8.380 nan 0.000 0.499 98 Q N -0.069 119.700 119.800 -0.051 0.000 2.181 98 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 98 Q C 0.936 176.904 176.000 -0.053 0.000 0.980 98 Q CA 1.812 57.586 55.803 -0.049 0.000 0.862 98 Q CB 0.039 28.758 28.738 -0.031 0.000 0.905 98 Q HN 0.748 nan 8.270 nan 0.000 0.429 99 E N -0.191 119.980 120.200 -0.048 0.000 2.028 99 E HA -0.173 4.177 4.350 0.000 0.000 0.191 99 E C 1.614 178.178 176.600 -0.060 0.000 0.988 99 E CA 1.198 57.570 56.400 -0.046 0.000 0.799 99 E CB 0.059 29.734 29.700 -0.041 0.000 0.755 99 E HN 0.456 nan 8.360 nan 0.000 0.447 100 D N 0.525 120.888 120.400 -0.061 0.000 2.092 100 D HA -0.174 4.466 4.640 0.000 0.000 0.193 100 D C 1.845 178.077 176.300 -0.113 0.000 0.994 100 D CA 1.429 55.392 54.000 -0.062 0.000 0.828 100 D CB -0.437 40.335 40.800 -0.047 0.000 0.963 100 D HN 0.168 nan 8.370 nan 0.000 0.450 101 A N 1.184 123.926 122.820 -0.130 0.000 1.997 101 A HA -0.279 4.042 4.320 0.000 0.000 0.221 101 A C 2.083 179.560 177.584 -0.179 0.000 1.172 101 A CA 2.209 54.146 52.037 -0.165 0.000 0.645 101 A CB -0.717 18.203 19.000 -0.135 0.000 0.813 101 A HN 0.492 nan 8.150 nan 0.000 0.454 102 E N 0.072 120.187 120.200 -0.143 0.000 2.072 102 E HA -0.074 4.276 4.350 0.000 0.000 0.191 102 E C 2.066 178.482 176.600 -0.307 0.000 0.985 102 E CA 1.146 57.456 56.400 -0.150 0.000 0.801 102 E CB -0.429 29.227 29.700 -0.073 0.000 0.750 102 E HN 0.472 nan 8.360 nan 0.000 0.452 103 A N 1.426 124.077 122.820 -0.282 0.000 1.877 103 A HA -0.155 4.165 4.320 0.000 0.000 0.216 103 A C 2.249 179.525 177.584 -0.512 0.000 1.186 103 A CA 1.443 53.271 52.037 -0.349 0.000 0.620 103 A CB -0.765 18.234 19.000 -0.001 0.000 0.822 103 A HN 0.375 nan 8.150 nan 0.000 0.443 104 I N -0.008 120.280 120.570 -0.469 0.000 2.335 104 I HA -0.239 3.931 4.170 0.000 0.000 0.251 104 I C 2.323 178.002 176.117 -0.729 0.000 1.129 104 I CA 1.860 62.710 61.300 -0.750 0.000 1.402 104 I CB -0.243 37.327 38.000 -0.717 0.000 1.069 104 I HN 0.317 nan 8.210 nan 0.000 0.424 105 T N -0.251 113.988 114.554 -0.525 0.000 2.836 105 T HA -0.253 4.098 4.350 0.000 0.000 0.268 105 T C 1.247 175.925 174.700 -0.037 0.000 1.080 105 T CA 1.651 63.593 62.100 -0.262 0.000 1.128 105 T CB -0.477 68.286 68.868 -0.175 0.000 0.839 105 T HN 0.431 nan 8.240 nan 0.000 0.507 106 H N -0.914 118.015 119.070 -0.235 0.000 2.586 106 H HA 0.342 4.899 4.556 0.000 0.000 0.273 106 H C 1.668 176.730 175.328 -0.443 0.000 0.997 106 H CA -0.648 55.209 56.048 -0.317 0.000 1.177 106 H CB -0.118 29.424 29.762 -0.367 0.000 1.471 106 H HN 0.188 nan 8.280 nan 0.000 0.538 107 L N -0.104 120.922 121.223 -0.327 0.000 1.982 107 L HA 0.005 4.345 4.340 0.000 0.000 0.206 107 L C 0.364 177.001 176.870 -0.388 0.000 1.078 107 L CA 1.616 56.168 54.840 -0.479 0.000 0.749 107 L CB -0.760 40.932 42.059 -0.611 0.000 0.894 107 L HN 0.088 nan 8.230 nan 0.000 0.436 108 F N -0.847 119.194 119.950 0.151 0.000 2.449 108 F HA 0.254 4.781 4.527 0.000 0.000 0.344 108 F C 1.487 177.350 175.800 0.104 0.000 1.180 108 F CA -0.289 57.785 58.000 0.124 0.000 1.209 108 F CB 0.267 39.303 39.000 0.059 0.000 1.440 108 F HN -0.173 nan 8.300 nan 0.000 0.526 109 T N -0.133 114.564 114.554 0.239 0.000 2.977 109 T HA -0.148 4.203 4.350 0.000 0.000 0.271 109 T C 1.456 176.247 174.700 0.151 0.000 1.105 109 T CA 1.667 63.880 62.100 0.188 0.000 1.116 109 T CB -0.144 68.861 68.868 0.229 0.000 0.878 109 T HN 0.474 nan 8.240 nan 0.000 0.509 110 D N 1.351 121.846 120.400 0.159 0.000 2.347 110 D HA 0.026 4.666 4.640 0.000 0.000 0.213 110 D C 1.075 177.415 176.300 0.067 0.000 0.985 110 D CA 0.161 54.223 54.000 0.103 0.000 0.879 110 D CB -0.242 40.619 40.800 0.101 0.000 0.919 110 D HN 0.391 nan 8.370 nan 0.000 0.526 111 V N -0.317 119.638 119.914 0.069 0.000 2.843 111 V HA -0.038 4.082 4.120 0.000 0.000 0.305 111 V C 1.453 177.523 176.094 -0.040 0.000 1.065 111 V CA -0.434 61.864 62.300 -0.004 0.000 1.116 111 V CB 1.019 32.806 31.823 -0.060 0.000 0.968 111 V HN -0.231 nan 8.190 nan 0.000 0.487 112 Q N 2.130 121.894 119.800 -0.060 0.000 1.935 112 Q HA -0.069 4.272 4.340 0.000 0.000 0.212 112 Q C 0.833 176.748 176.000 -0.142 0.000 1.008 112 Q CA 2.489 58.245 55.803 -0.079 0.000 0.868 112 Q CB -0.144 28.552 28.738 -0.071 0.000 0.946 112 Q HN 0.956 nan 8.270 nan 0.000 0.418 113 N N -0.979 117.576 118.700 -0.241 0.000 2.516 113 N HA 0.147 4.887 4.740 0.000 0.000 0.268 113 N C -1.639 173.480 175.510 -0.651 0.000 1.096 113 N CA -0.366 52.462 53.050 -0.370 0.000 0.954 113 N CB 1.361 39.613 38.487 -0.391 0.000 1.676 113 N HN 0.098 nan 8.380 nan 0.000 0.490 114 R N 1.618 121.847 120.500 -0.452 0.000 2.543 114 R HA 0.295 4.635 4.340 0.000 0.000 0.277 114 R C -0.834 175.151 176.300 -0.525 0.000 1.074 114 R CA 0.089 55.966 56.100 -0.371 0.000 1.076 114 R CB 0.249 30.539 30.300 -0.018 0.000 0.993 114 R HN 0.411 nan 8.270 nan 0.000 0.459 115 Y N -0.007 120.032 120.300 -0.435 0.000 2.425 115 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 115 Y C -0.006 175.721 175.900 -0.287 0.000 0.969 115 Y CA -0.764 57.119 58.100 -0.362 0.000 1.052 115 Y CB 2.695 40.849 38.460 -0.510 0.000 1.215 115 Y HN 0.503 nan 8.280 nan 0.000 0.451 116 T N 4.450 119.007 114.554 0.005 0.000 2.779 116 T HA 0.432 4.782 4.350 0.000 0.000 0.280 116 T C -0.418 174.289 174.700 0.011 0.000 0.987 116 T CA -0.646 61.465 62.100 0.019 0.000 0.966 116 T CB 0.162 69.100 68.868 0.118 0.000 0.933 116 T HN 0.191 nan 8.240 nan 0.000 0.442 117 F N 1.335 121.280 119.950 -0.008 0.000 2.485 117 F HA 0.376 4.903 4.527 0.000 0.000 0.327 117 F C 1.604 177.293 175.800 -0.185 0.000 1.203 117 F CA -0.744 57.105 58.000 -0.252 0.000 1.295 117 F CB 0.328 38.848 39.000 -0.800 0.000 1.191 117 F HN 0.662 nan 8.300 nan 0.000 0.588 118 A N 1.430 124.261 122.820 0.019 0.000 2.132 118 A HA 0.170 4.490 4.320 0.000 0.000 0.213 118 A C 0.262 177.844 177.584 -0.003 0.000 1.154 118 A CA 0.262 52.295 52.037 -0.006 0.000 0.753 118 A CB -0.893 18.176 19.000 0.115 0.000 0.826 118 A HN 0.532 nan 8.150 nan 0.000 0.469 119 F N -2.422 117.620 119.950 0.154 0.000 2.518 119 F HA 0.806 5.333 4.527 0.000 0.000 0.338 119 F C 0.570 176.520 175.800 0.251 0.000 1.065 119 F CA -1.213 56.861 58.000 0.124 0.000 1.012 119 F CB 0.244 39.278 39.000 0.057 0.000 1.297 119 F HN -0.001 nan 8.300 nan 0.000 0.489 120 G N -1.153 107.876 108.800 0.382 0.000 2.521 120 G HA2 0.452 4.412 3.960 0.000 0.000 0.323 120 G HA3 0.452 4.412 3.960 0.000 0.000 0.323 120 G C 0.185 175.048 174.900 -0.061 0.000 1.211 120 G CA -0.731 44.480 45.100 0.185 0.000 0.979 120 G HN 1.104 nan 8.290 nan 0.000 0.490 121 G N -0.266 108.139 108.800 -0.658 0.000 3.337 121 G HA2 0.084 4.044 3.960 0.000 0.000 0.246 121 G HA3 0.084 4.044 3.960 0.000 0.000 0.246 121 G C 0.525 175.127 174.900 -0.498 0.000 1.131 121 G CA -0.439 43.926 45.100 -1.225 0.000 0.773 121 G HN 0.703 nan 8.290 nan 0.000 0.544 122 N N 0.197 118.716 118.700 -0.301 0.000 2.492 122 N HA -0.009 4.731 4.740 0.000 0.000 0.262 122 N C 0.527 175.959 175.510 -0.130 0.000 1.202 122 N CA -0.326 52.578 53.050 -0.244 0.000 0.926 122 N CB 1.113 39.515 38.487 -0.141 0.000 1.078 122 N HN 0.061 nan 8.380 nan 0.000 0.454 123 Y N 0.985 121.288 120.300 0.004 0.000 2.081 123 Y HA -0.249 4.301 4.550 0.000 0.000 0.280 123 Y C 1.935 177.830 175.900 -0.008 0.000 1.163 123 Y CA 1.702 59.810 58.100 0.013 0.000 1.135 123 Y CB -0.688 37.791 38.460 0.032 0.000 0.970 123 Y HN 0.533 nan 8.280 nan 0.000 0.498 124 D N -0.427 120.072 120.400 0.165 0.000 2.248 124 D HA -0.266 4.374 4.640 0.000 0.000 0.189 124 D C 2.344 178.670 176.300 0.043 0.000 1.011 124 D CA 2.021 56.068 54.000 0.079 0.000 0.868 124 D CB -0.217 40.614 40.800 0.051 0.000 0.931 124 D HN 0.147 nan 8.370 nan 0.000 0.449 125 R N -0.488 120.027 120.500 0.026 0.000 2.062 125 R HA 0.002 4.342 4.340 0.000 0.000 0.229 125 R C 2.133 178.404 176.300 -0.049 0.000 1.128 125 R CA 0.711 56.809 56.100 -0.004 0.000 0.960 125 R CB -0.659 29.659 30.300 0.029 0.000 0.855 125 R HN 0.101 nan 8.270 nan 0.000 0.432 126 L N 1.164 122.375 121.223 -0.019 0.000 2.083 126 L HA -0.088 4.252 4.340 0.000 0.000 0.209 126 L C 1.863 178.727 176.870 -0.011 0.000 1.083 126 L CA 1.854 56.677 54.840 -0.028 0.000 0.752 126 L CB -0.607 41.493 42.059 0.069 0.000 0.899 126 L HN 0.302 nan 8.230 nan 0.000 0.433 127 E N -1.434 118.787 120.200 0.035 0.000 2.158 127 E HA -0.220 4.130 4.350 0.000 0.000 0.191 127 E C 2.025 178.617 176.600 -0.014 0.000 0.982 127 E CA 0.586 56.998 56.400 0.020 0.000 0.823 127 E CB -0.041 29.676 29.700 0.028 0.000 0.766 127 E HN 0.538 nan 8.360 nan 0.000 0.468 128 Q N 0.598 120.383 119.800 -0.024 0.000 2.119 128 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 128 Q C 1.821 177.782 176.000 -0.066 0.000 0.972 128 Q CA 0.928 56.710 55.803 -0.036 0.000 0.847 128 Q CB 0.155 28.873 28.738 -0.033 0.000 0.903 128 Q HN 0.197 nan 8.270 nan 0.000 0.433 129 L N 0.271 121.426 121.223 -0.114 0.000 2.313 129 L HA 0.059 4.399 4.340 0.000 0.000 0.214 129 L C 2.120 178.918 176.870 -0.120 0.000 1.119 129 L CA 1.430 56.168 54.840 -0.169 0.000 0.809 129 L CB -0.573 41.268 42.059 -0.364 0.000 0.933 129 L HN 0.266 nan 8.230 nan 0.000 0.449 130 A N -1.288 121.486 122.820 -0.078 0.000 2.123 130 A HA 0.360 4.681 4.320 0.000 0.000 0.214 130 A C 1.879 179.443 177.584 -0.033 0.000 1.152 130 A CA 0.757 52.766 52.037 -0.046 0.000 0.728 130 A CB -0.531 18.457 19.000 -0.020 0.000 0.814 130 A HN 0.470 nan 8.150 nan 0.000 0.464 131 G N -1.122 107.658 108.800 -0.034 0.000 2.155 131 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 131 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 131 G C -0.080 174.810 174.900 -0.018 0.000 0.983 131 G CA 0.411 45.496 45.100 -0.024 0.000 0.676 131 G HN 0.541 nan 8.290 nan 0.000 0.528 132 N N -0.678 118.012 118.700 -0.016 0.000 2.287 132 N HA 0.531 5.271 4.740 0.000 0.000 0.289 132 N C -0.550 174.952 175.510 -0.014 0.000 1.066 132 N CA -0.650 52.392 53.050 -0.014 0.000 0.841 132 N CB 1.572 40.052 38.487 -0.012 0.000 1.599 132 N HN 0.004 nan 8.380 nan 0.000 0.476 133 L N 2.338 123.550 121.223 -0.019 0.000 2.417 133 L HA 0.335 4.675 4.340 0.000 0.000 0.268 133 L C 2.109 178.953 176.870 -0.042 0.000 1.158 133 L CA 0.324 55.147 54.840 -0.028 0.000 0.819 133 L CB 0.297 42.338 42.059 -0.030 0.000 1.112 133 L HN 0.508 nan 8.230 nan 0.000 0.458 134 R N 0.869 121.324 120.500 -0.074 0.000 2.267 134 R HA -0.245 4.095 4.340 0.000 0.000 0.259 134 R C 1.020 177.275 176.300 -0.075 0.000 1.192 134 R CA 1.711 57.749 56.100 -0.103 0.000 1.013 134 R CB 0.012 30.185 30.300 -0.212 0.000 0.877 134 R HN 0.637 nan 8.270 nan 0.000 0.474 135 E N -0.956 119.209 120.200 -0.059 0.000 2.435 135 E HA -0.033 4.317 4.350 0.000 0.000 0.195 135 E C 0.732 177.314 176.600 -0.029 0.000 1.029 135 E CA 0.641 57.016 56.400 -0.041 0.000 0.865 135 E CB 0.227 29.906 29.700 -0.035 0.000 0.833 135 E HN 0.447 nan 8.360 nan 0.000 0.510 136 N N -0.422 118.261 118.700 -0.027 0.000 2.220 136 N HA 0.190 4.930 4.740 0.000 0.000 0.195 136 N C -0.368 175.132 175.510 -0.017 0.000 1.123 136 N CA -0.094 52.945 53.050 -0.020 0.000 0.874 136 N CB 0.914 39.391 38.487 -0.017 0.000 0.995 136 N HN 0.006 nan 8.380 nan 0.000 0.498 137 I N 1.475 122.033 120.570 -0.020 0.000 2.331 137 I HA 0.130 4.300 4.170 0.000 0.000 0.292 137 I C 0.022 176.131 176.117 -0.015 0.000 0.998 137 I CA -0.441 60.850 61.300 -0.014 0.000 1.267 137 I CB 1.312 39.307 38.000 -0.009 0.000 1.386 137 I HN -0.008 nan 8.210 nan 0.000 0.476 138 E N 6.054 126.247 120.200 -0.011 0.000 2.349 138 E HA 0.570 4.920 4.350 0.000 0.000 0.262 138 E C -0.927 175.666 176.600 -0.011 0.000 1.088 138 E CA -0.496 55.896 56.400 -0.012 0.000 0.899 138 E CB 1.413 31.106 29.700 -0.011 0.000 1.044 138 E HN 0.407 nan 8.360 nan 0.000 0.420 139 L N 0.528 121.742 121.223 -0.015 0.000 2.333 139 L HA 0.811 5.151 4.340 0.000 0.000 0.263 139 L C 0.161 177.014 176.870 -0.029 0.000 1.014 139 L CA -0.684 54.146 54.840 -0.017 0.000 0.820 139 L CB 2.184 44.230 42.059 -0.021 0.000 1.352 139 L HN 0.788 nan 8.230 nan 0.000 0.421 140 G N 0.536 109.312 108.800 -0.040 0.000 2.359 140 G HA2 -0.118 3.842 3.960 0.000 0.000 0.314 140 G HA3 -0.118 3.842 3.960 0.000 0.000 0.314 140 G C -0.417 174.460 174.900 -0.039 0.000 1.364 140 G CA -0.252 44.816 45.100 -0.055 0.000 0.978 140 G HN 0.559 nan 8.290 nan 0.000 0.615 141 N N -0.350 118.326 118.700 -0.039 0.000 2.120 141 N HA -0.038 4.702 4.740 0.000 0.000 0.188 141 N C 2.494 178.004 175.510 0.000 0.000 1.024 141 N CA 3.120 56.167 53.050 -0.004 0.000 0.852 141 N CB -0.552 37.932 38.487 -0.005 0.000 1.003 141 N HN 0.966 nan 8.380 nan 0.000 0.424 142 G N 0.411 109.206 108.800 -0.009 0.000 2.418 142 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 142 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 142 G C -0.662 174.234 174.900 -0.006 0.000 1.158 142 G CA 0.505 45.600 45.100 -0.008 0.000 0.771 142 G HN 0.392 nan 8.290 nan 0.000 0.545 143 P HA -0.080 nan 4.420 nan 0.000 0.215 143 P C 1.955 179.254 177.300 -0.001 0.000 1.153 143 P CA 0.497 63.595 63.100 -0.004 0.000 0.853 143 P CB -0.022 31.675 31.700 -0.004 0.000 0.788 144 L N 0.049 121.279 121.223 0.012 0.000 2.093 144 L HA -0.126 4.214 4.340 0.000 0.000 0.208 144 L C 2.041 178.912 176.870 0.002 0.000 1.085 144 L CA 1.820 56.674 54.840 0.023 0.000 0.755 144 L CB -1.242 40.863 42.059 0.076 0.000 0.904 144 L HN -0.050 nan 8.230 nan 0.000 0.435 145 E N -0.340 119.857 120.200 -0.006 0.000 2.070 145 E HA -0.298 4.052 4.350 0.000 0.000 0.197 145 E C 1.984 178.567 176.600 -0.028 0.000 1.004 145 E CA 1.822 58.207 56.400 -0.024 0.000 0.805 145 E CB -0.258 29.428 29.700 -0.023 0.000 0.744 145 E HN 0.642 nan 8.360 nan 0.000 0.451 146 E N 0.652 120.842 120.200 -0.018 0.000 2.058 146 E HA -0.190 4.160 4.350 0.000 0.000 0.194 146 E C 2.071 178.653 176.600 -0.031 0.000 0.997 146 E CA 1.113 57.505 56.400 -0.014 0.000 0.801 146 E CB -0.139 29.556 29.700 -0.008 0.000 0.746 146 E HN 0.257 nan 8.360 nan 0.000 0.450 147 A N 0.768 123.560 122.820 -0.048 0.000 1.969 147 A HA -0.121 4.199 4.320 0.000 0.000 0.218 147 A C 2.124 179.633 177.584 -0.124 0.000 1.169 147 A CA 0.877 52.859 52.037 -0.091 0.000 0.635 147 A CB -0.449 18.502 19.000 -0.083 0.000 0.810 147 A HN 0.141 nan 8.150 nan 0.000 0.445 148 I N -0.296 120.220 120.570 -0.089 0.000 2.315 148 I HA -0.188 3.982 4.170 0.000 0.000 0.248 148 I C 2.544 178.604 176.117 -0.095 0.000 1.117 148 I CA 1.272 62.514 61.300 -0.096 0.000 1.404 148 I CB -0.214 37.743 38.000 -0.071 0.000 1.071 148 I HN 0.198 nan 8.210 nan 0.000 0.419 149 S N 0.837 116.486 115.700 -0.083 0.000 2.368 149 S HA -0.100 4.370 4.470 0.000 0.000 0.224 149 S C 2.286 176.852 174.600 -0.055 0.000 1.029 149 S CA 1.232 59.374 58.200 -0.097 0.000 0.988 149 S CB -0.304 62.887 63.200 -0.015 0.000 0.838 149 S HN 0.528 nan 8.310 nan 0.000 0.462 150 A N 1.316 124.120 122.820 -0.027 0.000 1.933 150 A HA -0.013 4.307 4.320 0.000 0.000 0.218 150 A C 2.011 179.565 177.584 -0.049 0.000 1.175 150 A CA 1.083 53.119 52.037 -0.002 0.000 0.628 150 A CB -0.571 18.402 19.000 -0.045 0.000 0.814 150 A HN 0.351 nan 8.150 nan 0.000 0.444 151 L N -1.910 119.215 121.223 -0.164 0.000 1.994 151 L HA -0.119 4.221 4.340 0.000 0.000 0.208 151 L C 2.337 179.200 176.870 -0.011 0.000 1.071 151 L CA 1.901 56.598 54.840 -0.238 0.000 0.745 151 L CB -1.492 40.267 42.059 -0.499 0.000 0.892 151 L HN 0.564 nan 8.230 nan 0.000 0.431 152 Y N -0.908 119.306 120.300 -0.143 0.000 2.114 152 Y HA -0.329 4.221 4.550 0.000 0.000 0.282 152 Y C 2.342 178.134 175.900 -0.179 0.000 1.165 152 Y CA 1.819 59.800 58.100 -0.198 0.000 1.148 152 Y CB -0.434 37.750 38.460 -0.460 0.000 0.972 152 Y HN 0.203 nan 8.280 nan 0.000 0.504 153 Y N -1.947 118.386 120.300 0.054 0.000 2.583 153 Y HA -0.108 4.442 4.550 0.000 0.000 0.293 153 Y C 1.997 177.858 175.900 -0.064 0.000 1.157 153 Y CA 0.158 58.245 58.100 -0.022 0.000 1.315 153 Y CB -1.215 37.274 38.460 0.048 0.000 1.021 153 Y HN 0.278 nan 8.280 nan 0.000 0.536 154 Y N 0.938 121.213 120.300 -0.041 0.000 2.274 154 Y HA -0.278 4.272 4.550 0.000 0.000 0.290 154 Y C 2.590 178.382 175.900 -0.179 0.000 1.145 154 Y CA 1.409 59.431 58.100 -0.129 0.000 1.203 154 Y CB -0.293 38.037 38.460 -0.217 0.000 0.984 154 Y HN 0.174 nan 8.280 nan 0.000 0.533 155 S N -1.425 114.175 115.700 -0.167 0.000 2.368 155 S HA -0.214 4.257 4.470 0.000 0.000 0.225 155 S C 1.979 176.510 174.600 -0.116 0.000 1.030 155 S CA 1.549 59.696 58.200 -0.088 0.000 0.999 155 S CB -1.444 61.663 63.200 -0.154 0.000 0.844 155 S HN 0.651 nan 8.310 nan 0.000 0.459 156 T N -0.667 113.825 114.554 -0.102 0.000 2.754 156 T HA 0.458 4.808 4.350 0.000 0.000 0.238 156 T C 1.634 176.275 174.700 -0.099 0.000 1.091 156 T CA 1.015 63.086 62.100 -0.047 0.000 1.358 156 T CB -0.875 68.031 68.868 0.063 0.000 1.006 156 T HN 0.737 nan 8.240 nan 0.000 0.411 157 G N -1.129 107.613 108.800 -0.097 0.000 4.211 157 G HA2 0.371 4.332 3.960 0.000 0.000 0.192 157 G HA3 0.371 4.332 3.960 0.000 0.000 0.192 157 G C 1.208 176.048 174.900 -0.100 0.000 0.951 157 G CA 0.560 45.575 45.100 -0.141 0.000 0.804 157 G HN 0.798 nan 8.290 nan 0.000 0.489 158 G N 0.876 109.646 108.800 -0.050 0.000 2.529 158 G HA2 -0.011 3.949 3.960 0.000 0.000 0.219 158 G HA3 -0.011 3.949 3.960 0.000 0.000 0.219 158 G C 1.405 176.314 174.900 0.016 0.000 1.177 158 G CA 2.328 47.418 45.100 -0.016 0.000 0.773 158 G HN 0.957 nan 8.290 nan 0.000 0.573 159 T N -1.135 113.445 114.554 0.044 0.000 14.016 159 T HA -0.371 3.979 4.350 0.000 0.000 0.419 159 T C 0.535 175.359 174.700 0.207 0.000 1.441 159 T CA 2.560 64.737 62.100 0.128 0.000 2.336 159 T CB -0.947 67.823 68.868 -0.164 0.000 2.765 159 T HN 1.452 nan 8.240 nan 0.000 0.338 160 Q N 0.070 119.971 119.800 0.168 0.000 2.336 160 Q HA -0.094 4.246 4.340 0.000 0.000 0.332 160 Q C 0.235 176.306 176.000 0.119 0.000 1.265 160 Q CA 0.787 56.660 55.803 0.117 0.000 0.828 160 Q CB -0.956 27.823 28.738 0.068 0.000 0.984 160 Q HN 0.567 nan 8.270 nan 0.000 0.317 161 L N 5.999 127.293 121.223 0.118 0.000 1.997 161 L HA -0.098 4.242 4.340 0.000 0.000 0.216 161 L C -0.835 176.010 176.870 -0.041 0.000 1.074 161 L CA 2.864 57.727 54.840 0.039 0.000 0.763 161 L CB -0.878 41.199 42.059 0.030 0.000 0.890 161 L HN 0.645 nan 8.230 nan 0.000 0.434 162 P HA -0.151 nan 4.420 nan 0.000 0.216 162 P C 1.535 178.814 177.300 -0.035 0.000 1.154 162 P CA 2.056 65.130 63.100 -0.044 0.000 0.865 162 P CB -0.137 31.548 31.700 -0.025 0.000 0.789 163 T N -0.898 113.646 114.554 -0.018 0.000 2.985 163 T HA -0.000 4.350 4.350 0.000 0.000 0.266 163 T C 1.652 176.320 174.700 -0.053 0.000 1.076 163 T CA 0.437 62.526 62.100 -0.020 0.000 1.135 163 T CB -0.572 68.299 68.868 0.005 0.000 0.890 163 T HN 0.040 nan 8.240 nan 0.000 0.480 164 L N 1.048 122.229 121.223 -0.071 0.000 2.007 164 L HA -0.019 4.321 4.340 0.000 0.000 0.205 164 L C 2.877 179.688 176.870 -0.097 0.000 1.073 164 L CA 1.692 56.431 54.840 -0.169 0.000 0.744 164 L CB -0.882 41.035 42.059 -0.237 0.000 0.898 164 L HN 0.271 nan 8.230 nan 0.000 0.435 165 A N 0.141 122.953 122.820 -0.013 0.000 1.917 165 A HA -0.310 4.010 4.320 0.000 0.000 0.219 165 A C 2.339 179.977 177.584 0.090 0.000 1.182 165 A CA 2.140 54.222 52.037 0.075 0.000 0.633 165 A CB -0.706 18.246 19.000 -0.081 0.000 0.819 165 A HN 0.516 nan 8.150 nan 0.000 0.448 166 R N -0.386 120.127 120.500 0.021 0.000 2.120 166 R HA -0.080 4.260 4.340 0.000 0.000 0.234 166 R C 2.081 178.390 176.300 0.016 0.000 1.123 166 R CA 1.702 57.816 56.100 0.022 0.000 0.975 166 R CB -0.215 30.083 30.300 -0.003 0.000 0.866 166 R HN 0.491 nan 8.270 nan 0.000 0.446 167 S N -0.113 115.558 115.700 -0.048 0.000 2.395 167 S HA -0.013 4.457 4.470 0.000 0.000 0.225 167 S C 1.348 175.895 174.600 -0.088 0.000 1.027 167 S CA 0.622 58.749 58.200 -0.121 0.000 0.965 167 S CB -0.212 62.836 63.200 -0.254 0.000 0.812 167 S HN 0.198 nan 8.310 nan 0.000 0.482 168 F N 2.128 122.073 119.950 -0.009 0.000 2.069 168 F HA -0.060 4.467 4.527 0.000 0.000 0.298 168 F C 2.074 177.920 175.800 0.076 0.000 1.113 168 F CA 0.520 58.551 58.000 0.052 0.000 1.214 168 F CB -0.887 38.209 39.000 0.161 0.000 0.978 168 F HN 0.120 nan 8.300 nan 0.000 0.474 169 I N -0.217 120.537 120.570 0.306 0.000 2.248 169 I HA -0.357 3.814 4.170 0.000 0.000 0.248 169 I C 2.301 178.532 176.117 0.190 0.000 1.107 169 I CA 1.414 62.883 61.300 0.281 0.000 1.373 169 I CB -0.481 37.639 38.000 0.201 0.000 1.055 169 I HN 0.127 nan 8.210 nan 0.000 0.418 170 I N -0.523 120.118 120.570 0.118 0.000 2.286 170 I HA -0.271 3.899 4.170 0.000 0.000 0.245 170 I C 2.577 178.751 176.117 0.095 0.000 1.104 170 I CA 0.954 62.300 61.300 0.077 0.000 1.397 170 I CB -0.428 37.592 38.000 0.034 0.000 1.072 170 I HN 0.335 nan 8.210 nan 0.000 0.417 171 C N 0.795 120.156 119.300 0.102 0.000 2.446 171 C HA -0.080 4.380 4.460 0.000 0.000 0.277 171 C C 2.761 177.816 174.990 0.109 0.000 1.275 171 C CA 0.483 59.565 59.018 0.107 0.000 1.727 171 C CB -0.684 27.114 27.740 0.097 0.000 2.010 171 C HN 0.418 nan 8.230 nan 0.000 0.486 172 I N 0.373 121.002 120.570 0.099 0.000 2.252 172 I HA -0.253 3.917 4.170 0.000 0.000 0.245 172 I C 2.721 178.887 176.117 0.081 0.000 1.102 172 I CA 1.536 62.830 61.300 -0.011 0.000 1.385 172 I CB -0.495 37.434 38.000 -0.118 0.000 1.064 172 I HN 0.455 nan 8.210 nan 0.000 0.414 173 Q N -0.087 119.806 119.800 0.155 0.000 2.123 173 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 173 Q C 2.160 178.227 176.000 0.112 0.000 0.966 173 Q CA 1.258 57.145 55.803 0.140 0.000 0.845 173 Q CB 0.023 28.825 28.738 0.108 0.000 0.907 173 Q HN 0.530 nan 8.270 nan 0.000 0.439 174 M N -0.747 118.925 119.600 0.119 0.000 2.556 174 M HA 0.056 4.536 4.480 0.000 0.000 0.245 174 M C 1.136 177.557 176.300 0.202 0.000 1.128 174 M CA 0.730 56.128 55.300 0.163 0.000 1.069 174 M CB 0.415 33.109 32.600 0.157 0.000 1.469 174 M HN 0.183 nan 8.290 nan 0.000 0.494 175 I N -1.906 118.740 120.570 0.127 0.000 3.534 175 I HA 0.005 4.175 4.170 0.000 0.000 0.251 175 I C 2.185 178.278 176.117 -0.040 0.000 1.136 175 I CA 0.328 61.661 61.300 0.055 0.000 1.475 175 I CB -0.124 37.956 38.000 0.135 0.000 1.526 175 I HN -0.052 nan 8.210 nan 0.000 0.454 176 S N 0.737 116.411 115.700 -0.043 0.000 2.355 176 S HA -0.114 4.356 4.470 0.000 0.000 0.222 176 S C 1.799 176.358 174.600 -0.069 0.000 1.031 176 S CA 1.259 59.405 58.200 -0.090 0.000 0.993 176 S CB -0.188 62.929 63.200 -0.138 0.000 0.859 176 S HN 0.328 nan 8.310 nan 0.000 0.453 177 E N 1.320 121.533 120.200 0.023 0.000 2.274 177 E HA 0.093 4.444 4.350 0.000 0.000 0.194 177 E C 2.032 178.713 176.600 0.135 0.000 0.996 177 E CA 0.755 57.215 56.400 0.100 0.000 0.840 177 E CB -0.289 29.506 29.700 0.157 0.000 0.772 177 E HN 0.497 nan 8.360 nan 0.000 0.491 178 A N 0.851 123.717 122.820 0.076 0.000 2.021 178 A HA 0.204 4.524 4.320 0.000 0.000 0.216 178 A C 2.285 179.869 177.584 -0.000 0.000 1.163 178 A CA 1.096 53.181 52.037 0.081 0.000 0.676 178 A CB -0.089 18.976 19.000 0.109 0.000 0.818 178 A HN 0.216 nan 8.150 nan 0.000 0.453 179 A N 0.298 123.070 122.820 -0.080 0.000 1.897 179 A HA -0.073 4.247 4.320 0.000 0.000 0.215 179 A C 2.188 179.711 177.584 -0.102 0.000 1.181 179 A CA 1.274 53.234 52.037 -0.128 0.000 0.620 179 A CB -0.371 18.526 19.000 -0.171 0.000 0.821 179 A HN 0.496 nan 8.150 nan 0.000 0.443 180 R N -2.074 118.337 120.500 -0.149 0.000 2.115 180 R HA 0.041 4.381 4.340 0.000 0.000 0.230 180 R C -0.696 175.449 176.300 -0.258 0.000 1.111 180 R CA 0.729 56.644 56.100 -0.308 0.000 0.976 180 R CB -0.090 29.794 30.300 -0.693 0.000 0.870 180 R HN 0.477 nan 8.270 nan 0.000 0.445 181 F N -0.728 119.231 119.950 0.015 0.000 2.557 181 F HA 0.216 4.743 4.527 0.000 0.000 0.316 181 F C 0.518 176.373 175.800 0.091 0.000 1.141 181 F CA -0.972 57.083 58.000 0.092 0.000 0.922 181 F CB 2.144 41.228 39.000 0.141 0.000 1.194 181 F HN -0.327 nan 8.300 nan 0.000 0.443 182 Q N 1.052 121.018 119.800 0.276 0.000 2.369 182 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 182 Q C 1.496 177.622 176.000 0.211 0.000 0.963 182 Q CA 0.980 56.892 55.803 0.182 0.000 0.894 182 Q CB -0.171 28.653 28.738 0.142 0.000 0.965 182 Q HN 0.782 nan 8.270 nan 0.000 0.475 183 Y N 0.390 120.791 120.300 0.168 0.000 2.184 183 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 183 Y C 1.596 177.538 175.900 0.070 0.000 1.129 183 Y CA 1.299 59.458 58.100 0.098 0.000 1.144 183 Y CB 0.089 38.590 38.460 0.070 0.000 0.995 183 Y HN 0.032 nan 8.280 nan 0.000 0.513 184 I N 0.105 120.756 120.570 0.135 0.000 2.353 184 I HA -0.221 3.949 4.170 0.000 0.000 0.248 184 I C 2.460 178.599 176.117 0.037 0.000 1.119 184 I CA 1.466 62.784 61.300 0.030 0.000 1.417 184 I CB -0.473 37.589 38.000 0.104 0.000 1.078 184 I HN 0.337 nan 8.210 nan 0.000 0.421 185 E N 1.527 121.789 120.200 0.103 0.000 2.070 185 E HA -0.242 4.108 4.350 0.000 0.000 0.197 185 E C 2.220 178.902 176.600 0.136 0.000 1.004 185 E CA 1.720 58.215 56.400 0.158 0.000 0.805 185 E CB -0.225 29.535 29.700 0.099 0.000 0.744 185 E HN 0.510 nan 8.360 nan 0.000 0.451 186 G N 0.439 109.252 108.800 0.023 0.000 2.471 186 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 186 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 186 G C 1.441 176.278 174.900 -0.105 0.000 1.125 186 G CA 0.245 45.327 45.100 -0.031 0.000 0.775 186 G HN 0.178 nan 8.290 nan 0.000 0.548 187 E N 0.099 120.199 120.200 -0.166 0.000 2.072 187 E HA -0.032 4.318 4.350 0.000 0.000 0.190 187 E C 2.620 179.142 176.600 -0.131 0.000 0.982 187 E CA 0.607 56.894 56.400 -0.188 0.000 0.803 187 E CB -0.153 29.401 29.700 -0.244 0.000 0.755 187 E HN 0.266 nan 8.360 nan 0.000 0.453 188 M N -0.033 119.494 119.600 -0.122 0.000 2.132 188 M HA -0.085 4.396 4.480 0.000 0.000 0.263 188 M C 2.225 178.312 176.300 -0.356 0.000 1.065 188 M CA 1.178 56.340 55.300 -0.230 0.000 1.122 188 M CB -1.083 31.392 32.600 -0.208 0.000 1.365 188 M HN 0.009 nan 8.290 nan 0.000 0.411 189 R N -0.551 119.799 120.500 -0.248 0.000 2.193 189 R HA -0.107 4.233 4.340 0.000 0.000 0.229 189 R C 1.976 178.162 176.300 -0.189 0.000 1.110 189 R CA 1.506 57.494 56.100 -0.187 0.000 0.988 189 R CB -0.084 30.209 30.300 -0.011 0.000 0.871 189 R HN 0.272 nan 8.270 nan 0.000 0.458 190 T N 0.088 114.548 114.554 -0.157 0.000 2.857 190 T HA -0.018 4.332 4.350 0.000 0.000 0.266 190 T C 1.619 176.249 174.700 -0.116 0.000 1.048 190 T CA 1.034 63.045 62.100 -0.149 0.000 1.139 190 T CB 0.035 68.877 68.868 -0.045 0.000 0.874 190 T HN 0.331 nan 8.240 nan 0.000 0.455 191 R N 0.217 120.662 120.500 -0.092 0.000 2.070 191 R HA -0.043 4.297 4.340 0.000 0.000 0.233 191 R C 2.229 178.472 176.300 -0.095 0.000 1.137 191 R CA 1.357 57.421 56.100 -0.061 0.000 0.945 191 R CB -0.460 29.788 30.300 -0.087 0.000 0.845 191 R HN 0.261 nan 8.270 nan 0.000 0.430 192 I N 0.825 121.295 120.570 -0.166 0.000 2.099 192 I HA -0.312 3.858 4.170 0.000 0.000 0.239 192 I C 2.483 178.513 176.117 -0.146 0.000 1.066 192 I CA 1.500 62.714 61.300 -0.144 0.000 1.324 192 I CB -0.796 37.102 38.000 -0.170 0.000 1.037 192 I HN 0.143 nan 8.210 nan 0.000 0.401 193 R N -0.461 119.889 120.500 -0.249 0.000 2.154 193 R HA -0.235 4.105 4.340 0.000 0.000 0.248 193 R C 1.220 177.335 176.300 -0.309 0.000 1.155 193 R CA 1.879 57.760 56.100 -0.366 0.000 0.979 193 R CB -0.175 29.738 30.300 -0.644 0.000 0.869 193 R HN 0.386 nan 8.270 nan 0.000 0.452 194 Y N -0.665 119.618 120.300 -0.030 0.000 2.557 194 Y HA 0.246 4.796 4.550 0.000 0.000 0.247 194 Y C -0.067 175.818 175.900 -0.025 0.000 1.164 194 Y CA -0.786 57.299 58.100 -0.024 0.000 1.218 194 Y CB 0.044 38.489 38.460 -0.025 0.000 1.210 194 Y HN 0.114 nan 8.280 nan 0.000 0.529 195 N N 1.811 120.560 118.700 0.081 0.000 2.696 195 N HA -0.238 4.502 4.740 0.000 0.000 0.256 195 N C -0.771 174.766 175.510 0.045 0.000 1.031 195 N CA 0.352 53.426 53.050 0.039 0.000 0.730 195 N CB -0.567 37.940 38.487 0.034 0.000 0.894 195 N HN 0.357 nan 8.380 nan 0.000 0.544 196 R N 1.012 121.539 120.500 0.045 0.000 2.604 196 R HA 0.521 4.861 4.340 0.000 0.000 0.287 196 R C -0.020 176.283 176.300 0.005 0.000 0.970 196 R CA -0.698 55.422 56.100 0.032 0.000 0.946 196 R CB 1.323 31.651 30.300 0.046 0.000 1.127 196 R HN 0.205 nan 8.270 nan 0.000 0.473 197 R N 0.768 121.269 120.500 0.001 0.000 2.480 197 R HA 0.408 4.749 4.340 0.000 0.000 0.306 197 R C -1.061 175.234 176.300 -0.007 0.000 0.958 197 R CA -0.362 55.734 56.100 -0.007 0.000 0.861 197 R CB 2.223 32.520 30.300 -0.006 0.000 1.171 197 R HN 0.437 nan 8.270 nan 0.000 0.445 198 S N 0.934 116.627 115.700 -0.012 0.000 2.543 198 S HA 0.522 4.992 4.470 0.000 0.000 0.273 198 S C -1.174 173.417 174.600 -0.016 0.000 1.152 198 S CA -0.583 57.610 58.200 -0.012 0.000 0.910 198 S CB 1.679 64.873 63.200 -0.010 0.000 1.105 198 S HN 0.702 nan 8.310 nan 0.000 0.465 199 A N 4.754 127.564 122.820 -0.015 0.000 2.351 199 A HA 0.720 5.040 4.320 0.000 0.000 0.257 199 A C -2.400 175.171 177.584 -0.021 0.000 1.087 199 A CA -1.189 50.837 52.037 -0.020 0.000 0.798 199 A CB -0.262 18.727 19.000 -0.019 0.000 1.033 199 A HN 0.550 nan 8.150 nan 0.000 0.488 200 P HA 0.220 nan 4.420 nan 0.000 0.275 200 P C -0.948 176.344 177.300 -0.014 0.000 1.228 200 P CA -0.183 62.903 63.100 -0.023 0.000 0.786 200 P CB 0.519 32.198 31.700 -0.035 0.000 0.927 201 D N 3.159 123.561 120.400 0.005 0.000 2.360 201 D HA 0.088 4.728 4.640 0.000 0.000 0.242 201 D C -1.381 174.928 176.300 0.016 0.000 1.184 201 D CA -1.113 52.898 54.000 0.019 0.000 0.930 201 D CB -0.695 40.134 40.800 0.048 0.000 1.161 201 D HN 0.233 nan 8.370 nan 0.000 0.447 202 P HA -0.213 nan 4.420 nan 0.000 0.216 202 P C 1.090 178.399 177.300 0.015 0.000 1.150 202 P CA 1.398 64.502 63.100 0.008 0.000 0.843 202 P CB -0.031 31.677 31.700 0.013 0.000 0.787 203 S N -0.844 114.887 115.700 0.051 0.000 2.365 203 S HA -0.166 4.304 4.470 0.000 0.000 0.225 203 S C 2.046 176.655 174.600 0.014 0.000 1.039 203 S CA 1.692 59.919 58.200 0.045 0.000 1.033 203 S CB -1.816 61.465 63.200 0.135 0.000 0.887 203 S HN -0.010 nan 8.310 nan 0.000 0.447 204 V N 2.237 122.200 119.914 0.081 0.000 2.358 204 V HA -0.102 4.018 4.120 0.000 0.000 0.246 204 V C 2.467 178.525 176.094 -0.060 0.000 1.047 204 V CA 1.284 63.608 62.300 0.040 0.000 1.035 204 V CB -0.701 31.150 31.823 0.046 0.000 0.658 204 V HN 0.436 nan 8.190 nan 0.000 0.452 205 I N 0.292 120.828 120.570 -0.056 0.000 2.179 205 I HA -0.224 3.947 4.170 0.000 0.000 0.242 205 I C 2.550 178.626 176.117 -0.070 0.000 1.088 205 I CA 2.065 63.317 61.300 -0.080 0.000 1.357 205 I CB -1.777 36.182 38.000 -0.069 0.000 1.051 205 I HN 0.333 nan 8.210 nan 0.000 0.409 206 T N 1.956 116.471 114.554 -0.066 0.000 2.684 206 T HA -0.135 4.215 4.350 0.000 0.000 0.267 206 T C 2.168 176.818 174.700 -0.084 0.000 1.036 206 T CA 1.167 63.226 62.100 -0.067 0.000 1.148 206 T CB -0.453 68.369 68.868 -0.076 0.000 0.863 206 T HN 0.235 nan 8.240 nan 0.000 0.436 207 L N 0.644 121.760 121.223 -0.178 0.000 2.079 207 L HA -0.155 4.185 4.340 0.000 0.000 0.210 207 L C 2.689 179.482 176.870 -0.128 0.000 1.081 207 L CA 1.514 56.167 54.840 -0.312 0.000 0.752 207 L CB -0.597 40.964 42.059 -0.830 0.000 0.896 207 L HN 0.397 nan 8.230 nan 0.000 0.433 208 E N 0.025 120.180 120.200 -0.075 0.000 2.072 208 E HA -0.158 4.192 4.350 0.000 0.000 0.190 208 E C 1.701 178.446 176.600 0.241 0.000 0.982 208 E CA 1.219 57.710 56.400 0.152 0.000 0.803 208 E CB -0.122 29.637 29.700 0.099 0.000 0.755 208 E HN 0.596 nan 8.360 nan 0.000 0.453 209 N N -0.057 118.723 118.700 0.133 0.000 2.457 209 N HA -0.006 4.734 4.740 0.000 0.000 0.180 209 N C 1.121 176.709 175.510 0.129 0.000 1.050 209 N CA 0.355 53.482 53.050 0.129 0.000 0.906 209 N CB 0.331 38.853 38.487 0.059 0.000 0.968 209 N HN -0.098 nan 8.380 nan 0.000 0.445 210 S N -0.568 115.222 115.700 0.150 0.000 2.556 210 S HA 0.015 4.485 4.470 0.000 0.000 0.216 210 S C 0.917 175.659 174.600 0.236 0.000 0.970 210 S CA -0.550 57.727 58.200 0.129 0.000 0.912 210 S CB 0.010 63.247 63.200 0.061 0.000 0.790 210 S HN 0.447 nan 8.310 nan 0.000 0.504 211 W N 3.161 124.584 121.300 0.206 0.000 2.298 211 W HA -0.190 4.470 4.660 0.000 0.000 0.328 211 W C 2.230 178.755 176.519 0.011 0.000 1.259 211 W CA 1.879 59.319 57.345 0.158 0.000 1.251 211 W CB -1.108 28.448 29.460 0.160 0.000 1.161 211 W HN 0.283 nan 8.180 nan 0.000 0.466 212 G N 0.191 108.968 108.800 -0.038 0.000 2.469 212 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 212 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 212 G C 1.635 176.389 174.900 -0.244 0.000 1.150 212 G CA 1.250 46.186 45.100 -0.273 0.000 0.763 212 G HN 0.328 nan 8.290 nan 0.000 0.561 213 R N -0.164 120.254 120.500 -0.137 0.000 2.096 213 R HA 0.063 4.403 4.340 0.000 0.000 0.235 213 R C 2.595 178.757 176.300 -0.231 0.000 1.127 213 R CA 0.914 56.919 56.100 -0.159 0.000 0.968 213 R CB -0.506 29.733 30.300 -0.102 0.000 0.861 213 R HN 0.365 nan 8.270 nan 0.000 0.440 214 L N 0.220 121.322 121.223 -0.202 0.000 2.109 214 L HA -0.072 4.269 4.340 0.000 0.000 0.207 214 L C 2.408 179.082 176.870 -0.326 0.000 1.086 214 L CA 0.911 55.608 54.840 -0.238 0.000 0.760 214 L CB -0.300 41.714 42.059 -0.075 0.000 0.910 214 L HN 0.069 nan 8.230 nan 0.000 0.437 215 S N -0.595 114.868 115.700 -0.396 0.000 2.368 215 S HA -0.172 4.298 4.470 0.000 0.000 0.225 215 S C 2.026 176.418 174.600 -0.347 0.000 1.030 215 S CA 1.861 59.806 58.200 -0.425 0.000 0.999 215 S CB -0.337 62.482 63.200 -0.636 0.000 0.844 215 S HN 0.451 nan 8.310 nan 0.000 0.459 216 T N 2.613 116.972 114.554 -0.324 0.000 2.643 216 T HA -0.045 4.305 4.350 0.000 0.000 0.264 216 T C 2.227 176.725 174.700 -0.337 0.000 1.045 216 T CA 1.255 63.189 62.100 -0.276 0.000 1.155 216 T CB -0.746 67.983 68.868 -0.232 0.000 0.863 216 T HN 0.453 nan 8.240 nan 0.000 0.420 217 A N 1.152 123.690 122.820 -0.470 0.000 1.940 217 A HA -0.149 4.171 4.320 0.000 0.000 0.221 217 A C 2.308 179.397 177.584 -0.826 0.000 1.190 217 A CA 1.724 53.283 52.037 -0.798 0.000 0.647 217 A CB -0.951 17.357 19.000 -1.154 0.000 0.821 217 A HN 0.571 nan 8.150 nan 0.000 0.457 218 I N -1.536 118.698 120.570 -0.560 0.000 2.406 218 I HA -0.207 3.963 4.170 0.000 0.000 0.249 218 I C 2.762 178.736 176.117 -0.238 0.000 1.122 218 I CA 1.121 62.241 61.300 -0.301 0.000 1.431 218 I CB -0.331 37.546 38.000 -0.205 0.000 1.087 218 I HN 0.425 nan 8.210 nan 0.000 0.424 219 Q N 0.916 120.583 119.800 -0.222 0.000 2.083 219 Q HA -0.144 4.196 4.340 0.000 0.000 0.198 219 Q C 0.640 176.598 176.000 -0.069 0.000 0.969 219 Q CA 0.959 56.672 55.803 -0.150 0.000 0.838 219 Q CB 0.121 28.751 28.738 -0.180 0.000 0.900 219 Q HN 0.545 nan 8.270 nan 0.000 0.436 220 E N 0.379 120.522 120.200 -0.095 0.000 2.360 220 E HA 0.128 4.478 4.350 0.000 0.000 0.253 220 E C 0.181 176.781 176.600 0.000 0.000 1.189 220 E CA 0.002 56.386 56.400 -0.028 0.000 1.252 220 E CB 0.753 30.420 29.700 -0.055 0.000 1.408 220 E HN 0.104 nan 8.360 nan 0.000 0.464 221 S N 1.678 117.415 115.700 0.061 0.000 2.566 221 S HA 0.141 4.611 4.470 0.000 0.000 0.234 221 S C 0.734 175.425 174.600 0.152 0.000 1.075 221 S CA 0.604 58.882 58.200 0.131 0.000 0.926 221 S CB -0.177 63.099 63.200 0.126 0.000 0.811 221 S HN 0.606 nan 8.310 nan 0.000 0.518 222 N N -0.402 118.409 118.700 0.184 0.000 1.924 222 N HA -0.135 4.605 4.740 0.000 0.000 0.255 222 N C -1.946 173.741 175.510 0.295 0.000 1.000 222 N CA 0.225 53.385 53.050 0.183 0.000 1.315 222 N CB -0.779 37.779 38.487 0.117 0.000 1.887 222 N HN 0.562 nan 8.380 nan 0.000 0.330 223 Q N 0.419 120.365 119.800 0.244 0.000 2.378 223 Q HA 0.599 4.939 4.340 0.000 0.000 0.276 223 Q C 0.773 176.871 176.000 0.162 0.000 1.083 223 Q CA -0.445 55.544 55.803 0.309 0.000 0.856 223 Q CB 2.341 31.208 28.738 0.215 0.000 1.383 223 Q HN 0.942 nan 8.270 nan 0.000 0.458 224 G N 0.813 109.688 108.800 0.126 0.000 2.622 224 G HA2 -0.027 3.933 3.960 0.000 0.000 0.307 224 G HA3 -0.027 3.933 3.960 0.000 0.000 0.307 224 G C -0.201 174.653 174.900 -0.078 0.000 1.226 224 G CA 0.788 45.893 45.100 0.009 0.000 0.997 224 G HN 1.787 nan 8.290 nan 0.000 0.551 225 A N -2.303 120.454 122.820 -0.105 0.000 2.585 225 A HA 0.713 5.033 4.320 0.000 0.000 0.299 225 A C -0.235 177.284 177.584 -0.108 0.000 1.047 225 A CA 0.367 52.315 52.037 -0.148 0.000 0.723 225 A CB 0.289 18.986 19.000 -0.505 0.000 1.275 225 A HN 2.380 nan 8.150 nan 0.000 0.408 226 F N -1.472 118.455 119.950 -0.037 0.000 2.018 226 F HA -0.122 4.405 4.527 0.000 0.000 0.390 226 F C 1.270 177.078 175.800 0.014 0.000 1.152 226 F CA 0.059 58.045 58.000 -0.024 0.000 1.260 226 F CB -1.361 37.607 39.000 -0.052 0.000 2.012 226 F HN 1.662 nan 8.300 nan 0.000 0.728 227 A N 0.638 123.592 122.820 0.223 0.000 2.119 227 A HA 0.394 4.714 4.320 0.000 0.000 0.216 227 A C 0.751 178.407 177.584 0.119 0.000 1.152 227 A CA 1.490 53.603 52.037 0.128 0.000 0.708 227 A CB 0.012 19.051 19.000 0.065 0.000 0.805 227 A HN 0.777 nan 8.150 nan 0.000 0.460 228 S N -0.375 115.406 115.700 0.136 0.000 2.537 228 S HA 0.513 4.983 4.470 0.000 0.000 0.270 228 S C -3.136 171.489 174.600 0.042 0.000 1.142 228 S CA -0.985 57.258 58.200 0.072 0.000 0.870 228 S CB 2.227 65.428 63.200 0.002 0.000 1.112 228 S HN 0.171 nan 8.310 nan 0.000 0.466 229 P HA 0.420 nan 4.420 nan 0.000 0.275 229 P C -1.089 176.079 177.300 -0.220 0.000 1.227 229 P CA -0.349 62.493 63.100 -0.429 0.000 0.781 229 P CB 0.469 31.683 31.700 -0.811 0.000 0.906 230 I N 1.995 122.453 120.570 -0.186 0.000 2.377 230 I HA 0.247 4.417 4.170 0.000 0.000 0.293 230 I C 0.662 176.637 176.117 -0.238 0.000 0.987 230 I CA -0.392 60.808 61.300 -0.165 0.000 1.185 230 I CB 1.379 39.304 38.000 -0.125 0.000 1.341 230 I HN 0.324 nan 8.210 nan 0.000 0.455 231 Q N 5.358 125.027 119.800 -0.219 0.000 2.230 231 Q HA 0.632 4.973 4.340 0.000 0.000 0.253 231 Q C -1.580 174.226 176.000 -0.322 0.000 0.919 231 Q CA -0.577 55.069 55.803 -0.262 0.000 0.908 231 Q CB 1.254 29.894 28.738 -0.164 0.000 1.245 231 Q HN 0.423 nan 8.270 nan 0.000 0.437 232 L N 1.494 122.411 121.223 -0.511 0.000 2.397 232 L HA 0.477 4.817 4.340 0.000 0.000 0.251 232 L C -0.972 175.702 176.870 -0.326 0.000 1.064 232 L CA -0.554 53.986 54.840 -0.500 0.000 0.859 232 L CB 2.131 43.728 42.059 -0.771 0.000 1.468 232 L HN 0.732 nan 8.230 nan 0.000 0.411 233 Q N 0.058 119.825 119.800 -0.054 0.000 2.345 233 Q HA 0.561 4.901 4.340 0.000 0.000 0.268 233 Q C -0.766 175.419 176.000 0.308 0.000 1.054 233 Q CA -0.789 55.107 55.803 0.154 0.000 0.835 233 Q CB 2.882 31.651 28.738 0.051 0.000 1.339 233 Q HN 0.383 nan 8.270 nan 0.000 0.447 234 R N 0.615 121.267 120.500 0.255 0.000 2.577 234 R HA 0.212 4.552 4.340 0.000 0.000 0.269 234 R C 1.058 177.404 176.300 0.077 0.000 1.084 234 R CA -0.285 55.878 56.100 0.106 0.000 1.163 234 R CB 0.577 30.884 30.300 0.012 0.000 1.100 234 R HN 0.570 nan 8.270 nan 0.000 0.547 235 R N 1.215 121.758 120.500 0.071 0.000 2.119 235 R HA -0.211 4.129 4.340 0.000 0.000 0.246 235 R C 0.387 176.714 176.300 0.045 0.000 1.146 235 R CA 2.174 58.321 56.100 0.077 0.000 0.962 235 R CB -0.359 29.990 30.300 0.081 0.000 0.863 235 R HN 0.704 nan 8.270 nan 0.000 0.442 236 N N -1.664 117.055 118.700 0.031 0.000 2.530 236 N HA 0.090 4.830 4.740 0.000 0.000 0.277 236 N C 0.745 176.272 175.510 0.029 0.000 1.168 236 N CA 0.154 53.217 53.050 0.022 0.000 0.979 236 N CB 1.493 39.987 38.487 0.011 0.000 1.141 236 N HN 0.096 nan 8.380 nan 0.000 0.459 237 G N 1.148 109.963 108.800 0.026 0.000 2.657 237 G HA2 -0.194 3.766 3.960 0.000 0.000 0.210 237 G HA3 -0.194 3.766 3.960 0.000 0.000 0.210 237 G C 0.468 175.397 174.900 0.047 0.000 1.145 237 G CA -0.054 45.065 45.100 0.031 0.000 0.776 237 G HN 0.596 nan 8.290 nan 0.000 0.540 238 S N -0.436 115.298 115.700 0.057 0.000 2.563 238 S HA 0.150 4.620 4.470 0.000 0.000 0.269 238 S C 1.638 176.327 174.600 0.149 0.000 1.364 238 S CA -0.029 58.219 58.200 0.079 0.000 1.010 238 S CB 0.585 63.820 63.200 0.058 0.000 0.877 238 S HN 0.505 nan 8.310 nan 0.000 0.549 239 K N 0.780 121.262 120.400 0.137 0.000 2.552 239 K HA -0.277 4.043 4.320 0.000 0.000 0.190 239 K C 0.665 177.417 176.600 0.254 0.000 0.671 239 K CA 2.297 58.685 56.287 0.168 0.000 0.868 239 K CB -1.425 31.162 32.500 0.144 0.000 0.308 239 K HN 0.629 nan 8.250 nan 0.000 1.037 240 F N 0.334 120.281 119.950 -0.004 0.000 2.408 240 F HA -0.079 4.448 4.527 0.000 0.000 0.310 240 F C -0.083 175.707 175.800 -0.017 0.000 0.925 240 F CA -0.307 57.693 58.000 0.000 0.000 1.166 240 F CB -0.177 38.824 39.000 0.000 0.000 0.895 240 F HN 0.066 nan 8.300 nan 0.000 0.626 241 S N 1.839 117.539 115.700 -0.001 0.000 2.503 241 S HA 0.711 5.182 4.470 0.000 0.000 0.301 241 S C -0.811 173.674 174.600 -0.193 0.000 1.087 241 S CA -0.787 57.291 58.200 -0.204 0.000 1.042 241 S CB 1.890 64.992 63.200 -0.163 0.000 1.043 241 S HN 0.668 nan 8.310 nan 0.000 0.489 242 V N 3.683 123.402 119.914 -0.324 0.000 2.398 242 V HA 0.336 4.456 4.120 0.000 0.000 0.286 242 V C -0.801 175.083 176.094 -0.351 0.000 1.026 242 V CA -0.282 61.910 62.300 -0.180 0.000 0.868 242 V CB 1.037 32.818 31.823 -0.071 0.000 0.982 242 V HN 1.011 nan 8.190 nan 0.000 0.443 243 Y N 1.487 121.691 120.300 -0.160 0.000 2.430 243 Y HA 0.368 4.919 4.550 0.000 0.000 0.248 243 Y C 0.692 176.121 175.900 -0.784 0.000 1.108 243 Y CA -0.534 57.392 58.100 -0.291 0.000 1.264 243 Y CB 0.784 39.145 38.460 -0.164 0.000 1.172 243 Y HN 0.628 nan 8.280 nan 0.000 0.520 244 D N -1.370 118.665 120.400 -0.609 0.000 2.523 244 D HA 0.286 4.927 4.640 0.000 0.000 0.236 244 D C 0.927 176.872 176.300 -0.593 0.000 1.094 244 D CA -0.344 53.224 54.000 -0.720 0.000 0.942 244 D CB 2.213 42.842 40.800 -0.285 0.000 1.447 244 D HN -0.129 nan 8.370 nan 0.000 0.479 245 V N 0.039 119.704 119.914 -0.416 0.000 2.759 245 V HA -0.098 4.022 4.120 0.000 0.000 0.256 245 V C 1.625 177.686 176.094 -0.055 0.000 1.080 245 V CA 1.932 64.160 62.300 -0.121 0.000 1.101 245 V CB -0.985 30.735 31.823 -0.173 0.000 0.698 245 V HN 0.535 nan 8.190 nan 0.000 0.477 246 S N 0.487 116.156 115.700 -0.052 0.000 2.453 246 S HA -0.014 4.456 4.470 0.000 0.000 0.231 246 S C 1.985 176.602 174.600 0.028 0.000 1.005 246 S CA 1.418 59.618 58.200 -0.000 0.000 0.949 246 S CB -0.596 62.602 63.200 -0.003 0.000 0.774 246 S HN 0.703 nan 8.310 nan 0.000 0.510 247 I N 0.362 120.952 120.570 0.033 0.000 2.876 247 I HA 0.134 4.304 4.170 0.000 0.000 0.264 247 I C 1.581 177.750 176.117 0.087 0.000 1.204 247 I CA 0.682 62.020 61.300 0.065 0.000 1.485 247 I CB 0.010 38.061 38.000 0.084 0.000 1.103 247 I HN 0.290 nan 8.210 nan 0.000 0.446 248 L N 0.392 121.666 121.223 0.085 0.000 2.375 248 L HA -0.015 4.325 4.340 0.000 0.000 0.215 248 L C 2.383 179.315 176.870 0.104 0.000 1.108 248 L CA 0.482 55.389 54.840 0.111 0.000 0.830 248 L CB -0.225 41.908 42.059 0.123 0.000 0.959 248 L HN 0.193 nan 8.230 nan 0.000 0.457 249 I N 1.273 121.891 120.570 0.080 0.000 2.208 249 I HA -0.197 3.973 4.170 0.000 0.000 0.245 249 I C -0.335 175.834 176.117 0.087 0.000 1.097 249 I CA 1.366 62.711 61.300 0.076 0.000 1.363 249 I CB -1.238 36.800 38.000 0.064 0.000 1.051 249 I HN 0.265 nan 8.210 nan 0.000 0.413 250 P HA 0.047 nan 4.420 nan 0.000 0.255 250 P C 0.861 178.252 177.300 0.151 0.000 1.301 250 P CA 0.885 64.050 63.100 0.108 0.000 0.817 250 P CB 0.449 32.207 31.700 0.096 0.000 1.259 251 I N -1.129 119.550 120.570 0.182 0.000 4.770 251 I HA 0.220 4.390 4.170 0.000 0.000 0.327 251 I C 0.828 177.156 176.117 0.352 0.000 1.271 251 I CA -0.201 61.262 61.300 0.273 0.000 1.320 251 I CB 0.668 38.799 38.000 0.219 0.000 1.319 251 I HN -0.216 nan 8.210 nan 0.000 0.462 252 I N 0.148 120.849 120.570 0.218 0.000 2.377 252 I HA 0.443 4.613 4.170 0.000 0.000 0.293 252 I C 0.834 176.976 176.117 0.042 0.000 0.987 252 I CA -0.321 61.023 61.300 0.074 0.000 1.185 252 I CB 1.901 39.908 38.000 0.012 0.000 1.341 252 I HN -0.038 nan 8.210 nan 0.000 0.455 253 A N 6.716 129.533 122.820 -0.006 0.000 2.108 253 A HA 0.524 4.845 4.320 0.000 0.000 0.206 253 A C 0.447 178.038 177.584 0.012 0.000 1.212 253 A CA 0.517 52.562 52.037 0.014 0.000 0.843 253 A CB 0.470 19.475 19.000 0.009 0.000 0.902 253 A HN 0.588 nan 8.150 nan 0.000 0.477 254 L N -0.458 120.777 121.223 0.021 0.000 2.434 254 L HA 0.622 4.962 4.340 0.000 0.000 0.260 254 L C -0.945 176.061 176.870 0.228 0.000 0.983 254 L CA -0.344 54.558 54.840 0.103 0.000 0.820 254 L CB 2.268 44.393 42.059 0.110 0.000 1.361 254 L HN 0.188 nan 8.230 nan 0.000 0.410 255 M N 1.957 121.636 119.600 0.132 0.000 2.464 255 M HA 0.444 4.925 4.480 0.000 0.000 0.308 255 M C -0.713 175.510 176.300 -0.128 0.000 1.127 255 M CA -0.849 54.395 55.300 -0.093 0.000 0.913 255 M CB 2.843 35.331 32.600 -0.187 0.000 1.689 255 M HN 0.315 nan 8.290 nan 0.000 0.445 256 V N 2.714 122.297 119.914 -0.552 0.000 2.775 256 V HA 0.121 4.241 4.120 0.000 0.000 0.299 256 V C -1.061 174.956 176.094 -0.129 0.000 1.062 256 V CA -0.047 62.075 62.300 -0.295 0.000 1.063 256 V CB 0.871 32.363 31.823 -0.550 0.000 0.994 256 V HN 0.696 nan 8.190 nan 0.000 0.483 257 Y N 6.785 127.007 120.300 -0.131 0.000 2.465 257 Y HA 0.318 4.868 4.550 0.000 0.000 0.331 257 Y C 1.177 177.006 175.900 -0.118 0.000 1.102 257 Y CA 0.039 58.078 58.100 -0.102 0.000 1.358 257 Y CB 0.620 39.045 38.460 -0.058 0.000 1.213 257 Y HN 0.656 nan 8.280 nan 0.000 0.525 258 R N 3.887 124.328 120.500 -0.099 0.000 2.164 258 R HA 0.214 4.554 4.340 0.000 0.000 0.198 258 R C -0.308 175.925 176.300 -0.113 0.000 1.028 258 R CA 1.021 57.071 56.100 -0.085 0.000 1.083 258 R CB -0.446 29.755 30.300 -0.165 0.000 1.026 258 R HN 0.704 nan 8.270 nan 0.000 0.514 259 C N -1.446 117.613 119.300 -0.403 0.000 3.170 259 C HA 0.859 5.319 4.460 0.000 0.000 0.319 259 C C 0.095 174.776 174.990 -0.515 0.000 1.260 259 C CA -1.831 57.016 59.018 -0.285 0.000 1.374 259 C CB 1.196 28.848 27.740 -0.147 0.000 1.739 259 C HN 0.385 nan 8.230 nan 0.000 0.479 260 A N 1.885 124.578 122.820 -0.211 0.000 2.332 260 A HA 0.765 5.085 4.320 0.000 0.000 0.258 260 A C -2.140 175.384 177.584 -0.101 0.000 1.087 260 A CA -0.648 51.309 52.037 -0.133 0.000 0.802 260 A CB -0.774 18.258 19.000 0.054 0.000 1.042 260 A HN 0.840 nan 8.150 nan 0.000 0.489 261 P HA 0.171 nan 4.420 nan 0.000 0.271 261 P C -2.514 174.750 177.300 -0.059 0.000 1.238 261 P CA -0.612 62.464 63.100 -0.039 0.000 0.794 261 P CB -0.182 31.489 31.700 -0.049 0.000 0.959 262 P HA 0.240 nan 4.420 nan 0.000 0.282 262 P C -2.235 175.013 177.300 -0.086 0.000 1.274 262 P CA -1.023 62.028 63.100 -0.083 0.000 0.770 262 P CB -0.403 31.237 31.700 -0.100 0.000 0.867 263 P HA -0.210 nan 4.420 nan 0.000 0.297 263 P C -0.084 177.192 177.300 -0.039 0.000 1.920 263 P CA 0.867 63.944 63.100 -0.038 0.000 1.687 263 P CB -0.329 31.349 31.700 -0.036 0.000 0.351 264 S N -0.137 115.551 115.700 -0.018 0.000 2.858 264 S HA 0.204 4.674 4.470 0.000 0.000 0.328 264 S C 0.883 175.465 174.600 -0.030 0.000 1.149 264 S CA 0.703 58.898 58.200 -0.009 0.000 1.421 264 S CB -0.419 62.784 63.200 0.005 0.000 1.461 264 S HN 0.558 nan 8.310 nan 0.000 0.587 265 S N 1.513 117.179 115.700 -0.056 0.000 3.798 265 S HA 0.086 4.556 4.470 0.000 0.000 0.227 265 S C 0.311 174.849 174.600 -0.102 0.000 1.126 265 S CA -0.302 57.856 58.200 -0.070 0.000 1.030 265 S CB -0.286 62.865 63.200 -0.080 0.000 1.189 265 S HN 0.548 nan 8.310 nan 0.000 0.464 266 Q N 0.776 120.459 119.800 -0.196 0.000 2.469 266 Q HA 0.429 4.769 4.340 0.000 0.000 0.279 266 Q C -0.476 175.401 176.000 -0.205 0.000 1.097 266 Q CA 0.931 56.512 55.803 -0.371 0.000 0.951 266 Q CB -0.171 28.099 28.738 -0.780 0.000 1.297 266 Q HN 0.324 nan 8.270 nan 0.000 0.465 267 F N 0.000 119.870 119.950 -0.133 0.000 2.286 267 F HA 0.000 4.527 4.527 0.000 0.000 0.279 267 F CA 0.000 57.871 58.000 -0.216 0.000 1.383 267 F CB 0.000 38.797 39.000 -0.339 0.000 1.145 267 F HN 0.000 nan 8.300 nan 0.000 0.574