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 2zr8_1_A DATA FIRST_RESID 5 DATA SEQUENCE LVLPTYDDVA SASERIKKFA NKTPVLTSST VNKEFVAEVF FKCENFQKMG DATA SEQUENCE AFKFRGALNA LSQLNEAQRK AGVLTFSSGN HAQAIALSAK ILGIPAKIIM DATA SEQUENCE PLDAPEAKVA ATKGYGGQVI MYDRYKDDRE KMAKEISERE GLTIIPPYDH DATA SEQUENCE PHVLAGQGTA AKELFEEVGP LDALFVCLGG GGLLSGSALA ARHFAPNCEV DATA SEQUENCE YGVEPEAGND GQQSFRKGSI VHIDTPKTIA DGAQTQHLGN YTFSIIKEKV DATA SEQUENCE DDILTVSDEE LIDCLKFYAA RMKIVVEPTG CLSFAAARAM KEKLKNKRIG DATA SEQUENCE IIISGGNVDI ERYAHFLSQ 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.828 176.870 -0.070 0.000 1.165 5 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 5 L CB 0.000 41.870 42.059 -0.315 0.000 0.961 6 V N 5.839 125.764 119.914 0.018 0.000 2.387 6 V HA 0.294 4.452 4.120 0.063 0.000 0.260 6 V C 0.566 176.752 176.094 0.154 0.000 1.054 6 V CA -0.223 62.117 62.300 0.067 0.000 0.967 6 V CB 0.547 32.408 31.823 0.063 0.000 1.036 6 V HN 0.533 nan 8.190 nan 0.000 0.481 7 L N 8.145 129.434 121.223 0.109 0.000 2.371 7 L HA 0.423 4.800 4.340 0.063 0.000 0.272 7 L C -1.599 175.330 176.870 0.099 0.000 1.124 7 L CA -1.541 53.389 54.840 0.151 0.000 0.816 7 L CB 1.000 43.116 42.059 0.095 0.000 1.129 7 L HN 0.439 nan 8.230 nan 0.000 0.448 8 P HA 0.192 nan 4.420 nan 0.000 0.274 8 P C -0.568 176.759 177.300 0.045 0.000 1.231 8 P CA -0.288 62.837 63.100 0.042 0.000 0.790 8 P CB 1.256 32.967 31.700 0.018 0.000 0.951 9 T N -1.831 112.738 114.554 0.026 0.000 2.762 9 T HA 0.186 4.574 4.350 0.063 0.000 0.272 9 T C 0.889 175.604 174.700 0.026 0.000 0.982 9 T CA -0.430 61.694 62.100 0.040 0.000 1.013 9 T CB 0.171 69.060 68.868 0.034 0.000 1.309 9 T HN 0.310 nan 8.240 nan 0.000 0.572 10 Y N 0.943 121.210 120.300 -0.055 0.000 2.333 10 Y HA -0.079 4.509 4.550 0.063 0.000 0.290 10 Y C 1.935 177.756 175.900 -0.131 0.000 1.144 10 Y CA 1.900 59.933 58.100 -0.112 0.000 1.228 10 Y CB -0.794 37.523 38.460 -0.237 0.000 0.985 10 Y HN 0.628 nan 8.280 nan 0.000 0.542 11 D N 0.314 120.567 120.400 -0.245 0.000 2.133 11 D HA -0.225 4.452 4.640 0.063 0.000 0.195 11 D C 1.579 177.712 176.300 -0.278 0.000 0.997 11 D CA 1.786 55.627 54.000 -0.266 0.000 0.840 11 D CB -0.279 40.457 40.800 -0.105 0.000 0.947 11 D HN 0.550 nan 8.370 nan 0.000 0.452 12 D N 0.337 120.622 120.400 -0.191 0.000 2.178 12 D HA -0.078 4.599 4.640 0.063 0.000 0.202 12 D C 2.287 178.486 176.300 -0.169 0.000 0.974 12 D CA 0.386 54.308 54.000 -0.130 0.000 0.841 12 D CB 0.221 40.995 40.800 -0.043 0.000 0.953 12 D HN 0.122 nan 8.370 nan 0.000 0.478 13 V N 1.769 121.526 119.914 -0.263 0.000 2.379 13 V HA -0.184 3.973 4.120 0.063 0.000 0.245 13 V C 2.641 178.562 176.094 -0.287 0.000 1.044 13 V CA 1.661 63.826 62.300 -0.226 0.000 1.036 13 V CB -0.662 31.045 31.823 -0.192 0.000 0.664 13 V HN 0.149 nan 8.190 nan 0.000 0.453 14 A N 0.832 123.321 122.820 -0.553 0.000 1.933 14 A HA -0.202 4.155 4.320 0.063 0.000 0.218 14 A C 2.547 180.027 177.584 -0.174 0.000 1.175 14 A CA 2.225 54.046 52.037 -0.360 0.000 0.628 14 A CB -0.731 17.996 19.000 -0.454 0.000 0.814 14 A HN 0.676 nan 8.150 nan 0.000 0.444 15 S N -0.046 115.548 115.700 -0.176 0.000 2.423 15 S HA 0.122 4.630 4.470 0.063 0.000 0.231 15 S C 2.012 176.558 174.600 -0.089 0.000 1.014 15 S CA 1.162 59.295 58.200 -0.111 0.000 0.965 15 S CB -0.503 62.632 63.200 -0.109 0.000 0.785 15 S HN 0.844 nan 8.310 nan 0.000 0.495 16 A N 1.626 124.391 122.820 -0.092 0.000 1.969 16 A HA 0.074 4.432 4.320 0.063 0.000 0.218 16 A C 2.418 179.984 177.584 -0.029 0.000 1.169 16 A CA 1.557 53.557 52.037 -0.062 0.000 0.635 16 A CB -1.144 17.832 19.000 -0.041 0.000 0.810 16 A HN 0.542 nan 8.150 nan 0.000 0.445 17 S N -0.127 115.562 115.700 -0.018 0.000 2.383 17 S HA -0.140 4.367 4.470 0.063 0.000 0.229 17 S C 1.903 176.512 174.600 0.015 0.000 1.030 17 S CA 1.437 59.648 58.200 0.019 0.000 1.002 17 S CB -0.230 62.993 63.200 0.038 0.000 0.829 17 S HN 0.594 nan 8.310 nan 0.000 0.467 18 E N 1.263 121.460 120.200 -0.005 0.000 2.072 18 E HA -0.008 4.379 4.350 0.063 0.000 0.190 18 E C 2.190 178.791 176.600 0.001 0.000 0.982 18 E CA 0.710 57.109 56.400 -0.003 0.000 0.803 18 E CB -0.251 29.440 29.700 -0.015 0.000 0.755 18 E HN 0.484 nan 8.360 nan 0.000 0.453 19 R N 0.694 121.185 120.500 -0.015 0.000 2.115 19 R HA -0.021 4.357 4.340 0.063 0.000 0.230 19 R C 2.494 178.809 176.300 0.025 0.000 1.111 19 R CA 1.324 57.416 56.100 -0.012 0.000 0.976 19 R CB -0.400 29.866 30.300 -0.056 0.000 0.870 19 R HN 0.310 nan 8.270 nan 0.000 0.445 20 I N -0.838 119.747 120.570 0.025 0.000 3.783 20 I HA 0.015 4.222 4.170 0.063 0.000 0.310 20 I C 1.857 178.048 176.117 0.122 0.000 1.274 20 I CA 0.178 61.519 61.300 0.067 0.000 1.294 20 I CB -0.079 37.932 38.000 0.019 0.000 1.051 20 I HN -0.073 nan 8.210 nan 0.000 0.435 21 K N 2.261 122.703 120.400 0.070 0.000 2.228 21 K HA -0.244 4.114 4.320 0.063 0.000 0.205 21 K C 1.916 178.518 176.600 0.004 0.000 1.045 21 K CA 1.801 58.114 56.287 0.045 0.000 0.931 21 K CB -0.404 32.108 32.500 0.020 0.000 0.727 21 K HN 0.420 nan 8.250 nan 0.000 0.458 22 K N -0.272 120.114 120.400 -0.023 0.000 2.167 22 K HA -0.019 4.338 4.320 0.063 0.000 0.203 22 K C 0.844 177.148 176.600 -0.493 0.000 1.052 22 K CA 1.084 57.200 56.287 -0.286 0.000 0.956 22 K CB 0.120 32.394 32.500 -0.377 0.000 0.735 22 K HN 0.227 nan 8.250 nan 0.000 0.451 23 F N -0.549 119.467 119.950 0.110 0.000 2.789 23 F HA 0.375 4.940 4.527 0.064 0.000 0.320 23 F C 0.565 176.541 175.800 0.292 0.000 1.079 23 F CA -0.635 57.481 58.000 0.192 0.000 1.205 23 F CB 0.268 39.441 39.000 0.288 0.000 1.046 23 F HN -0.147 nan 8.300 nan 0.000 0.586 24 A N 0.789 123.897 122.820 0.481 0.000 2.322 24 A HA 0.378 4.735 4.320 0.063 0.000 0.269 24 A C -0.103 177.599 177.584 0.196 0.000 1.094 24 A CA -0.374 51.919 52.037 0.427 0.000 0.807 24 A CB -0.056 19.174 19.000 0.384 0.000 1.047 24 A HN 0.378 nan 8.150 nan 0.000 0.487 25 N N 0.826 119.614 118.700 0.147 0.000 2.518 25 N HA 0.217 4.995 4.740 0.063 0.000 0.283 25 N C -0.627 174.944 175.510 0.102 0.000 1.119 25 N CA -0.523 52.581 53.050 0.090 0.000 0.983 25 N CB 0.754 39.281 38.487 0.067 0.000 1.139 25 N HN 0.363 nan 8.380 nan 0.000 0.465 26 K N 2.440 122.885 120.400 0.075 0.000 2.222 26 K HA 0.072 4.430 4.320 0.063 0.000 0.243 26 K C -0.031 176.615 176.600 0.076 0.000 1.160 26 K CA -0.224 56.105 56.287 0.070 0.000 1.090 26 K CB -0.457 32.072 32.500 0.048 0.000 1.694 26 K HN 0.657 nan 8.250 nan 0.000 0.361 27 T N 1.105 115.720 114.554 0.102 0.000 2.923 27 T HA 0.023 4.410 4.350 0.063 0.000 0.309 27 T C -1.698 173.075 174.700 0.121 0.000 1.059 27 T CA -0.964 61.218 62.100 0.137 0.000 1.133 27 T CB -0.053 68.901 68.868 0.145 0.000 1.053 27 T HN 0.251 nan 8.240 nan 0.000 0.530 28 P HA 0.302 nan 4.420 nan 0.000 0.272 28 P C -0.801 176.576 177.300 0.129 0.000 1.240 28 P CA -0.622 62.558 63.100 0.133 0.000 0.791 28 P CB 0.645 32.436 31.700 0.150 0.000 0.978 29 V N 2.480 122.462 119.914 0.114 0.000 2.357 29 V HA 0.287 4.444 4.120 0.063 0.000 0.284 29 V C 0.523 176.716 176.094 0.165 0.000 1.018 29 V CA -0.525 61.858 62.300 0.138 0.000 0.841 29 V CB 0.982 32.882 31.823 0.129 0.000 0.991 29 V HN 0.367 nan 8.190 nan 0.000 0.437 30 L N 4.658 125.987 121.223 0.178 0.000 2.344 30 L HA 0.811 5.188 4.340 0.063 0.000 0.272 30 L C 0.400 177.388 176.870 0.196 0.000 1.035 30 L CA -0.322 54.600 54.840 0.136 0.000 0.807 30 L CB 2.241 44.322 42.059 0.038 0.000 1.237 30 L HN 0.767 nan 8.230 nan 0.000 0.442 31 T N -1.887 112.722 114.554 0.092 0.000 2.906 31 T HA 0.576 4.963 4.350 0.063 0.000 0.295 31 T C -0.688 174.009 174.700 -0.005 0.000 1.075 31 T CA -0.804 61.321 62.100 0.041 0.000 1.005 31 T CB 1.959 70.789 68.868 -0.063 0.000 1.136 31 T HN 0.491 nan 8.240 nan 0.000 0.498 32 S N 0.145 115.844 115.700 -0.002 0.000 2.571 32 S HA 0.483 4.990 4.470 0.063 0.000 0.284 32 S C 0.883 175.485 174.600 0.004 0.000 1.128 32 S CA -0.624 57.566 58.200 -0.016 0.000 0.970 32 S CB 1.626 64.810 63.200 -0.026 0.000 1.039 32 S HN 0.687 nan 8.310 nan 0.000 0.485 33 S N 3.032 118.735 115.700 0.005 0.000 2.402 33 S HA -0.068 4.440 4.470 0.063 0.000 0.229 33 S C 1.757 176.388 174.600 0.051 0.000 1.021 33 S CA 1.782 59.993 58.200 0.018 0.000 0.974 33 S CB -0.361 62.847 63.200 0.013 0.000 0.800 33 S HN 0.857 nan 8.310 nan 0.000 0.484 34 T N 2.053 116.652 114.554 0.076 0.000 2.737 34 T HA -0.046 4.342 4.350 0.063 0.000 0.265 34 T C 1.968 176.778 174.700 0.184 0.000 1.038 34 T CA 1.207 63.387 62.100 0.134 0.000 1.144 34 T CB -0.394 68.579 68.868 0.176 0.000 0.866 34 T HN 0.180 nan 8.240 nan 0.000 0.434 35 V N 2.322 122.353 119.914 0.195 0.000 2.295 35 V HA -0.215 3.943 4.120 0.063 0.000 0.246 35 V C 2.231 178.363 176.094 0.064 0.000 1.049 35 V CA 1.735 64.118 62.300 0.137 0.000 1.024 35 V CB -0.756 31.117 31.823 0.083 0.000 0.648 35 V HN 0.556 nan 8.190 nan 0.000 0.447 36 N N -0.014 118.700 118.700 0.022 0.000 2.166 36 N HA -0.239 4.538 4.740 0.063 0.000 0.186 36 N C 1.891 177.455 175.510 0.090 0.000 1.019 36 N CA 1.294 54.355 53.050 0.018 0.000 0.856 36 N CB -0.126 38.343 38.487 -0.030 0.000 0.993 36 N HN 0.326 nan 8.380 nan 0.000 0.426 37 K N 1.935 122.391 120.400 0.093 0.000 2.103 37 K HA -0.093 4.265 4.320 0.063 0.000 0.204 37 K C 1.836 178.508 176.600 0.120 0.000 1.052 37 K CA 1.140 57.481 56.287 0.090 0.000 0.945 37 K CB -0.073 32.470 32.500 0.072 0.000 0.722 37 K HN 0.138 nan 8.250 nan 0.000 0.443 38 E N -1.088 119.220 120.200 0.180 0.000 2.072 38 E HA -0.150 4.238 4.350 0.063 0.000 0.191 38 E C 1.172 177.897 176.600 0.209 0.000 0.985 38 E CA 1.082 57.599 56.400 0.195 0.000 0.801 38 E CB -0.073 29.791 29.700 0.273 0.000 0.750 38 E HN 0.334 nan 8.360 nan 0.000 0.452 39 F N 0.041 119.985 119.950 -0.010 0.000 2.743 39 F HA 0.083 4.648 4.527 0.062 0.000 0.297 39 F C 0.902 176.696 175.800 -0.009 0.000 1.131 39 F CA 0.272 58.259 58.000 -0.023 0.000 1.426 39 F CB 0.518 39.508 39.000 -0.017 0.000 1.116 39 F HN -0.197 nan 8.300 nan 0.000 0.583 40 V N 0.037 120.058 119.914 0.179 0.000 5.767 40 V HA -0.207 3.951 4.120 0.063 0.000 0.311 40 V C 0.130 176.293 176.094 0.114 0.000 0.532 40 V CA 0.406 62.769 62.300 0.104 0.000 0.659 40 V CB -2.829 29.031 31.823 0.062 0.000 0.353 40 V HN 0.465 nan 8.190 nan 0.000 1.082 41 A N -0.467 122.429 122.820 0.126 0.000 2.557 41 A HA 0.818 5.176 4.320 0.063 0.000 0.292 41 A C -0.651 176.939 177.584 0.011 0.000 1.139 41 A CA -0.735 51.359 52.037 0.096 0.000 0.665 41 A CB 1.299 20.391 19.000 0.155 0.000 1.285 41 A HN 0.341 nan 8.150 nan 0.000 0.433 42 E N 0.521 120.711 120.200 -0.016 0.000 2.092 42 E HA 0.495 4.883 4.350 0.063 0.000 0.271 42 E C -1.328 175.059 176.600 -0.354 0.000 0.919 42 E CA -0.435 55.852 56.400 -0.188 0.000 0.760 42 E CB 1.718 31.395 29.700 -0.039 0.000 1.106 42 E HN 0.354 nan 8.360 nan 0.000 0.408 43 V N 4.584 124.171 119.914 -0.545 0.000 2.417 43 V HA 0.382 4.540 4.120 0.063 0.000 0.291 43 V C -0.665 174.969 176.094 -0.767 0.000 1.024 43 V CA -0.718 61.245 62.300 -0.562 0.000 0.861 43 V CB 0.497 31.992 31.823 -0.546 0.000 0.985 43 V HN 0.500 nan 8.190 nan 0.000 0.436 44 F N 4.399 124.180 119.950 -0.281 0.000 2.426 44 F HA 0.640 5.204 4.527 0.062 0.000 0.348 44 F C -0.353 175.274 175.800 -0.288 0.000 1.124 44 F CA -0.660 57.241 58.000 -0.165 0.000 1.008 44 F CB 1.282 40.218 39.000 -0.107 0.000 1.139 44 F HN 0.293 nan 8.300 nan 0.000 0.452 45 F N 2.474 122.445 119.950 0.036 0.000 2.385 45 F HA 0.404 4.969 4.527 0.062 0.000 0.360 45 F C 0.272 176.058 175.800 -0.023 0.000 1.122 45 F CA -1.083 56.903 58.000 -0.023 0.000 1.090 45 F CB 1.239 40.188 39.000 -0.086 0.000 1.150 45 F HN 0.199 nan 8.300 nan 0.000 0.472 46 K N 3.445 123.901 120.400 0.093 0.000 2.284 46 K HA 0.318 4.676 4.320 0.063 0.000 0.287 46 K C -1.081 175.522 176.600 0.005 0.000 1.081 46 K CA -0.261 56.046 56.287 0.033 0.000 0.910 46 K CB 0.089 32.573 32.500 -0.026 0.000 1.088 46 K HN 0.695 nan 8.250 nan 0.000 0.478 47 C N 5.889 125.174 119.300 -0.025 0.000 2.400 47 C HA 0.193 4.691 4.460 0.063 0.000 0.457 47 C C 0.953 175.861 174.990 -0.136 0.000 1.020 47 C CA -0.747 58.157 59.018 -0.190 0.000 1.258 47 C CB -1.096 26.424 27.740 -0.367 0.000 1.532 47 C HN 0.765 nan 8.230 nan 0.000 0.537 48 E N 2.206 122.370 120.200 -0.060 0.000 2.511 48 E HA -0.088 4.300 4.350 0.063 0.000 0.196 48 E C 1.731 178.332 176.600 0.002 0.000 1.066 48 E CA 0.405 56.834 56.400 0.048 0.000 0.871 48 E CB -0.109 29.693 29.700 0.169 0.000 0.863 48 E HN 0.831 nan 8.360 nan 0.000 0.520 49 N N -0.124 118.467 118.700 -0.181 0.000 2.550 49 N HA -0.125 4.652 4.740 0.063 0.000 0.186 49 N C 0.750 176.219 175.510 -0.068 0.000 1.110 49 N CA 0.463 53.396 53.050 -0.196 0.000 0.912 49 N CB -0.268 37.997 38.487 -0.370 0.000 0.968 49 N HN 0.045 nan 8.380 nan 0.000 0.448 50 F N 0.203 120.144 119.950 -0.015 0.000 2.653 50 F HA 0.350 4.914 4.527 0.063 0.000 0.304 50 F C 1.217 177.008 175.800 -0.014 0.000 1.092 50 F CA -1.075 56.912 58.000 -0.023 0.000 1.279 50 F CB -0.620 38.366 39.000 -0.023 0.000 1.044 50 F HN -0.018 nan 8.300 nan 0.000 0.564 51 Q N 1.319 121.215 119.800 0.161 0.000 2.471 51 Q HA 0.139 4.517 4.340 0.063 0.000 0.223 51 Q C 0.213 176.211 176.000 -0.002 0.000 1.045 51 Q CA -0.103 55.761 55.803 0.100 0.000 0.956 51 Q CB 0.596 29.416 28.738 0.137 0.000 1.249 51 Q HN -0.136 nan 8.270 nan 0.000 0.549 52 K N 2.584 122.890 120.400 -0.157 0.000 2.485 52 K HA 0.031 4.389 4.320 0.063 0.000 0.277 52 K C 0.416 176.858 176.600 -0.262 0.000 0.990 52 K CA 0.731 56.783 56.287 -0.391 0.000 0.994 52 K CB -0.069 31.775 32.500 -1.095 0.000 0.906 52 K HN 0.886 nan 8.250 nan 0.000 0.488 53 M N -1.051 118.471 119.600 -0.130 0.000 2.856 53 M HA -0.216 4.302 4.480 0.063 0.000 0.189 53 M C 0.504 176.830 176.300 0.043 0.000 0.612 53 M CA 1.907 57.233 55.300 0.043 0.000 0.673 53 M CB -2.751 29.912 32.600 0.105 0.000 2.440 53 M HN 0.928 nan 8.290 nan 0.000 0.437 54 G N -1.303 107.511 108.800 0.025 0.000 2.155 54 G HA2 0.293 4.291 3.960 0.063 0.000 0.257 54 G HA3 0.293 4.291 3.960 0.063 0.000 0.257 54 G C 0.386 175.304 174.900 0.031 0.000 0.983 54 G CA 0.859 45.978 45.100 0.032 0.000 0.676 54 G HN 2.519 nan 8.290 nan 0.000 0.528 55 A N -1.415 121.429 122.820 0.040 0.000 2.599 55 A HA 0.772 5.130 4.320 0.063 0.000 0.290 55 A C 0.461 178.094 177.584 0.081 0.000 1.101 55 A CA 0.151 52.218 52.037 0.050 0.000 0.674 55 A CB -0.140 18.839 19.000 -0.035 0.000 1.277 55 A HN 1.304 nan 8.150 nan 0.000 0.419 56 F N 0.002 120.007 119.950 0.092 0.000 2.365 56 F HA 0.040 4.602 4.527 0.060 0.000 0.300 56 F C 1.615 177.505 175.800 0.149 0.000 1.090 56 F CA 1.329 59.396 58.000 0.112 0.000 1.408 56 F CB -0.224 38.827 39.000 0.085 0.000 1.060 56 F HN 0.391 nan 8.300 nan 0.000 0.534 57 K N 0.827 120.836 120.400 -0.652 0.000 2.218 57 K HA -0.233 4.125 4.320 0.063 0.000 0.205 57 K C 1.862 178.461 176.600 -0.002 0.000 1.046 57 K CA 1.307 57.363 56.287 -0.386 0.000 0.933 57 K CB -1.131 31.175 32.500 -0.325 0.000 0.728 57 K HN 0.453 nan 8.250 nan 0.000 0.454 58 F N 2.265 122.170 119.950 -0.074 0.000 2.161 58 F HA -0.214 4.352 4.527 0.064 0.000 0.300 58 F C 2.130 177.933 175.800 0.004 0.000 1.089 58 F CA 1.409 59.385 58.000 -0.040 0.000 1.282 58 F CB -0.033 38.955 39.000 -0.020 0.000 1.010 58 F HN -0.043 nan 8.300 nan 0.000 0.485 59 R N -0.286 120.259 120.500 0.074 0.000 2.080 59 R HA -0.118 4.260 4.340 0.063 0.000 0.236 59 R C 2.625 178.903 176.300 -0.037 0.000 1.137 59 R CA 1.443 57.552 56.100 0.015 0.000 0.943 59 R CB -1.411 28.983 30.300 0.157 0.000 0.846 59 R HN 0.437 nan 8.270 nan 0.000 0.431 60 G N 0.551 109.378 108.800 0.045 0.000 2.408 60 G HA2 -0.205 3.792 3.960 0.063 0.000 0.217 60 G HA3 -0.205 3.792 3.960 0.063 0.000 0.217 60 G C 1.560 176.460 174.900 -0.001 0.000 1.150 60 G CA 0.685 45.819 45.100 0.057 0.000 0.776 60 G HN 0.407 nan 8.290 nan 0.000 0.542 61 A N 0.611 123.402 122.820 -0.049 0.000 1.858 61 A HA 0.037 4.394 4.320 0.063 0.000 0.216 61 A C 2.351 179.789 177.584 -0.243 0.000 1.190 61 A CA 1.721 53.676 52.037 -0.137 0.000 0.617 61 A CB -0.580 18.288 19.000 -0.220 0.000 0.827 61 A HN 0.425 nan 8.150 nan 0.000 0.443 62 L N 0.944 121.920 121.223 -0.411 0.000 2.046 62 L HA -0.176 4.202 4.340 0.063 0.000 0.208 62 L C 2.075 178.794 176.870 -0.251 0.000 1.077 62 L CA 2.440 57.015 54.840 -0.442 0.000 0.747 62 L CB -0.965 40.659 42.059 -0.724 0.000 0.896 62 L HN 0.603 nan 8.230 nan 0.000 0.432 63 N N -0.809 117.781 118.700 -0.184 0.000 2.166 63 N HA -0.207 4.571 4.740 0.063 0.000 0.186 63 N C 1.729 177.172 175.510 -0.113 0.000 1.019 63 N CA 1.276 54.252 53.050 -0.124 0.000 0.856 63 N CB 0.092 38.537 38.487 -0.069 0.000 0.993 63 N HN 0.503 nan 8.380 nan 0.000 0.426 64 A N 1.611 124.401 122.820 -0.051 0.000 1.854 64 A HA -0.016 4.341 4.320 0.063 0.000 0.214 64 A C 2.302 179.862 177.584 -0.039 0.000 1.192 64 A CA 0.696 52.746 52.037 0.022 0.000 0.611 64 A CB -0.728 18.262 19.000 -0.015 0.000 0.832 64 A HN 0.288 nan 8.150 nan 0.000 0.442 65 L N -0.223 120.938 121.223 -0.104 0.000 2.191 65 L HA -0.122 4.256 4.340 0.063 0.000 0.212 65 L C 2.574 179.381 176.870 -0.104 0.000 1.103 65 L CA 1.276 56.049 54.840 -0.112 0.000 0.769 65 L CB -0.466 41.501 42.059 -0.154 0.000 0.908 65 L HN 0.302 nan 8.230 nan 0.000 0.438 66 S N -0.630 114.997 115.700 -0.122 0.000 2.474 66 S HA -0.134 4.374 4.470 0.063 0.000 0.235 66 S C 1.571 176.119 174.600 -0.087 0.000 0.997 66 S CA 0.913 59.050 58.200 -0.105 0.000 0.949 66 S CB -0.082 63.054 63.200 -0.107 0.000 0.766 66 S HN 0.500 nan 8.310 nan 0.000 0.517 67 Q N 0.386 120.129 119.800 -0.094 0.000 2.222 67 Q HA 0.270 4.648 4.340 0.063 0.000 0.206 67 Q C -0.501 175.493 176.000 -0.010 0.000 0.877 67 Q CA -0.017 55.736 55.803 -0.082 0.000 0.958 67 Q CB 0.185 28.801 28.738 -0.204 0.000 1.075 67 Q HN 0.439 nan 8.270 nan 0.000 0.483 68 L N 2.525 123.738 121.223 -0.016 0.000 2.312 68 L HA 0.222 4.600 4.340 0.063 0.000 0.281 68 L C 0.694 177.558 176.870 -0.009 0.000 1.070 68 L CA -0.583 54.255 54.840 -0.003 0.000 0.805 68 L CB 0.571 42.618 42.059 -0.021 0.000 1.174 68 L HN 0.303 nan 8.230 nan 0.000 0.434 69 N N 1.766 120.466 118.700 0.001 0.000 2.347 69 N HA -0.005 4.773 4.740 0.063 0.000 0.253 69 N C 0.536 176.042 175.510 -0.007 0.000 1.274 69 N CA -0.678 52.370 53.050 -0.002 0.000 0.941 69 N CB 1.218 39.708 38.487 0.004 0.000 1.200 69 N HN 0.693 nan 8.380 nan 0.000 0.514 70 E N 0.215 120.411 120.200 -0.006 0.000 2.070 70 E HA -0.279 4.108 4.350 0.063 0.000 0.197 70 E C 1.900 178.496 176.600 -0.007 0.000 1.004 70 E CA 1.758 58.153 56.400 -0.008 0.000 0.805 70 E CB -0.292 29.405 29.700 -0.005 0.000 0.744 70 E HN 0.725 nan 8.360 nan 0.000 0.451 71 A N 0.651 123.469 122.820 -0.003 0.000 1.902 71 A HA -0.241 4.117 4.320 0.063 0.000 0.217 71 A C 2.080 179.662 177.584 -0.003 0.000 1.181 71 A CA 1.673 53.709 52.037 -0.002 0.000 0.623 71 A CB -0.542 18.459 19.000 0.002 0.000 0.818 71 A HN 0.348 nan 8.150 nan 0.000 0.443 72 Q N -0.650 119.148 119.800 -0.003 0.000 2.084 72 Q HA -0.173 4.205 4.340 0.063 0.000 0.202 72 Q C 2.394 178.386 176.000 -0.014 0.000 0.978 72 Q CA 1.557 57.357 55.803 -0.005 0.000 0.844 72 Q CB -0.206 28.531 28.738 -0.000 0.000 0.898 72 Q HN 0.613 nan 8.270 nan 0.000 0.426 73 R N 0.798 121.287 120.500 -0.018 0.000 2.073 73 R HA -0.118 4.259 4.340 0.063 0.000 0.234 73 R C 2.180 178.466 176.300 -0.023 0.000 1.134 73 R CA 1.293 57.377 56.100 -0.028 0.000 0.952 73 R CB -0.175 30.107 30.300 -0.031 0.000 0.850 73 R HN 0.164 nan 8.270 nan 0.000 0.433 74 K N 0.308 120.698 120.400 -0.016 0.000 2.148 74 K HA -0.025 4.333 4.320 0.063 0.000 0.204 74 K C 2.065 178.658 176.600 -0.010 0.000 1.050 74 K CA 1.099 57.378 56.287 -0.013 0.000 0.942 74 K CB -0.036 32.459 32.500 -0.009 0.000 0.724 74 K HN 0.145 nan 8.250 nan 0.000 0.446 75 A N 1.346 124.160 122.820 -0.009 0.000 2.067 75 A HA 0.106 4.464 4.320 0.063 0.000 0.219 75 A C 0.951 178.530 177.584 -0.008 0.000 1.158 75 A CA 1.143 53.177 52.037 -0.006 0.000 0.661 75 A CB -0.511 18.488 19.000 -0.003 0.000 0.801 75 A HN 0.407 nan 8.150 nan 0.000 0.452 76 G N -1.986 106.806 108.800 -0.014 0.000 2.690 76 G HA2 0.247 4.245 3.960 0.063 0.000 0.686 76 G HA3 0.247 4.245 3.960 0.063 0.000 0.686 76 G C -0.355 174.533 174.900 -0.020 0.000 1.277 76 G CA -0.170 44.920 45.100 -0.018 0.000 0.799 76 G HN 1.742 nan 8.290 nan 0.000 0.613 77 V N -0.904 118.992 119.914 -0.029 0.000 3.046 77 V HA 0.969 5.127 4.120 0.063 0.000 0.316 77 V C -0.092 175.988 176.094 -0.023 0.000 1.104 77 V CA -0.836 61.444 62.300 -0.034 0.000 1.006 77 V CB 1.898 33.684 31.823 -0.061 0.000 1.058 77 V HN 2.181 nan 8.190 nan 0.000 0.440 78 L N 1.524 122.739 121.223 -0.014 0.000 2.388 78 L HA 0.975 5.352 4.340 0.063 0.000 0.264 78 L C -0.415 176.464 176.870 0.015 0.000 0.998 78 L CA 0.399 55.247 54.840 0.014 0.000 0.817 78 L CB 2.111 44.196 42.059 0.043 0.000 1.338 78 L HN 1.230 nan 8.230 nan 0.000 0.414 79 T N 2.612 117.188 114.554 0.037 0.000 2.802 79 T HA 0.719 5.106 4.350 0.063 0.000 0.311 79 T C -1.793 172.984 174.700 0.128 0.000 1.405 79 T CA -0.365 61.735 62.100 -0.000 0.000 1.016 79 T CB 0.741 69.548 68.868 -0.102 0.000 1.352 79 T HN 0.515 nan 8.240 nan 0.000 0.498 80 F N 0.827 120.803 119.950 0.045 0.000 2.540 80 F HA 0.894 5.447 4.527 0.043 0.000 0.317 80 F C -0.164 175.704 175.800 0.114 0.000 1.104 80 F CA -0.909 57.122 58.000 0.051 0.000 0.913 80 F CB 1.847 40.807 39.000 -0.067 0.000 1.170 80 F HN 0.550 nan 8.300 nan 0.000 0.450 81 S N 0.695 116.567 115.700 0.288 0.000 2.552 81 S HA 0.362 4.870 4.470 0.063 0.000 0.272 81 S C 0.264 175.015 174.600 0.250 0.000 1.150 81 S CA -0.103 58.228 58.200 0.219 0.000 0.849 81 S CB 1.327 64.627 63.200 0.167 0.000 1.113 81 S HN 1.112 nan 8.310 nan 0.000 0.458 82 S N 1.868 117.692 115.700 0.206 0.000 2.555 82 S HA 0.391 4.899 4.470 0.063 0.000 0.230 82 S C 1.401 176.061 174.600 0.100 0.000 0.978 82 S CA 1.033 59.324 58.200 0.152 0.000 0.934 82 S CB -0.053 63.230 63.200 0.138 0.000 0.766 82 S HN 1.966 nan 8.310 nan 0.000 0.533 83 G N 1.512 110.372 108.800 0.100 0.000 3.514 83 G HA2 -0.191 3.807 3.960 0.063 0.000 0.197 83 G HA3 -0.191 3.807 3.960 0.063 0.000 0.197 83 G C 0.859 175.792 174.900 0.056 0.000 1.098 83 G CA 0.109 45.248 45.100 0.067 0.000 0.884 83 G HN 0.322 nan 8.290 nan 0.000 0.433 84 N N 0.418 119.149 118.700 0.051 0.000 2.207 84 N HA 0.018 4.795 4.740 0.063 0.000 0.182 84 N C 1.666 177.190 175.510 0.023 0.000 1.020 84 N CA 1.605 54.664 53.050 0.016 0.000 0.858 84 N CB -0.456 38.005 38.487 -0.042 0.000 0.991 84 N HN 0.546 nan 8.380 nan 0.000 0.427 85 H N 0.993 120.019 119.070 -0.074 0.000 2.389 85 H HA 0.143 4.737 4.556 0.063 0.000 0.299 85 H C 1.782 177.081 175.328 -0.048 0.000 1.081 85 H CA 1.584 57.577 56.048 -0.092 0.000 1.345 85 H CB -0.189 29.505 29.762 -0.114 0.000 1.393 85 H HN 0.194 nan 8.280 nan 0.000 0.520 86 A N 0.345 123.160 122.820 -0.008 0.000 1.883 86 A HA -0.247 4.111 4.320 0.063 0.000 0.217 86 A C 2.332 179.911 177.584 -0.009 0.000 1.186 86 A CA 1.911 53.929 52.037 -0.033 0.000 0.624 86 A CB -0.644 18.379 19.000 0.040 0.000 0.822 86 A HN 0.619 nan 8.150 nan 0.000 0.444 87 Q N -0.967 118.866 119.800 0.055 0.000 2.046 87 Q HA -0.076 4.302 4.340 0.063 0.000 0.200 87 Q C 2.481 178.572 176.000 0.152 0.000 0.975 87 Q CA 1.339 57.256 55.803 0.190 0.000 0.836 87 Q CB -0.364 28.492 28.738 0.196 0.000 0.896 87 Q HN 0.684 nan 8.270 nan 0.000 0.428 88 A N 0.911 123.758 122.820 0.045 0.000 1.908 88 A HA -0.193 4.165 4.320 0.063 0.000 0.218 88 A C 1.977 179.508 177.584 -0.089 0.000 1.181 88 A CA 1.171 53.236 52.037 0.046 0.000 0.627 88 A CB -0.554 18.463 19.000 0.029 0.000 0.818 88 A HN 0.283 nan 8.150 nan 0.000 0.445 89 I N -0.142 120.281 120.570 -0.245 0.000 2.179 89 I HA -0.232 3.976 4.170 0.063 0.000 0.242 89 I C 2.967 178.988 176.117 -0.160 0.000 1.088 89 I CA 1.447 62.575 61.300 -0.287 0.000 1.357 89 I CB -1.526 36.223 38.000 -0.418 0.000 1.051 89 I HN 0.378 nan 8.210 nan 0.000 0.409 90 A N 0.652 123.426 122.820 -0.076 0.000 1.883 90 A HA -0.231 4.127 4.320 0.063 0.000 0.217 90 A C 2.316 179.835 177.584 -0.108 0.000 1.186 90 A CA 1.636 53.669 52.037 -0.007 0.000 0.624 90 A CB -0.968 18.131 19.000 0.165 0.000 0.822 90 A HN 0.376 nan 8.150 nan 0.000 0.444 91 L N 0.104 121.151 121.223 -0.294 0.000 1.994 91 L HA -0.115 4.263 4.340 0.063 0.000 0.208 91 L C 2.551 179.283 176.870 -0.229 0.000 1.071 91 L CA 2.708 57.214 54.840 -0.557 0.000 0.745 91 L CB -0.792 40.814 42.059 -0.754 0.000 0.892 91 L HN 0.305 nan 8.230 nan 0.000 0.431 92 S N -0.041 115.580 115.700 -0.131 0.000 2.370 92 S HA -0.181 4.327 4.470 0.063 0.000 0.226 92 S C 2.089 176.563 174.600 -0.210 0.000 1.033 92 S CA 1.156 59.236 58.200 -0.200 0.000 1.011 92 S CB -0.723 62.306 63.200 -0.286 0.000 0.852 92 S HN 0.677 nan 8.310 nan 0.000 0.457 93 A N 1.712 124.432 122.820 -0.166 0.000 1.902 93 A HA -0.141 4.217 4.320 0.063 0.000 0.217 93 A C 2.034 179.550 177.584 -0.113 0.000 1.181 93 A CA 1.915 53.874 52.037 -0.130 0.000 0.623 93 A CB -0.544 18.397 19.000 -0.099 0.000 0.818 93 A HN 0.493 nan 8.150 nan 0.000 0.443 94 K N -0.191 120.143 120.400 -0.110 0.000 2.057 94 K HA -0.090 4.268 4.320 0.063 0.000 0.207 94 K C 1.781 178.320 176.600 -0.103 0.000 1.049 94 K CA 1.667 57.904 56.287 -0.083 0.000 0.931 94 K CB -0.353 32.105 32.500 -0.069 0.000 0.714 94 K HN 0.479 nan 8.250 nan 0.000 0.440 95 I N 0.963 121.436 120.570 -0.162 0.000 2.208 95 I HA -0.270 3.938 4.170 0.063 0.000 0.245 95 I C 1.701 177.706 176.117 -0.186 0.000 1.097 95 I CA 1.202 62.375 61.300 -0.211 0.000 1.363 95 I CB -0.070 37.672 38.000 -0.430 0.000 1.051 95 I HN 0.202 nan 8.210 nan 0.000 0.413 96 L N 0.343 121.456 121.223 -0.184 0.000 2.592 96 L HA 0.243 4.620 4.340 0.063 0.000 0.227 96 L C 1.299 178.120 176.870 -0.081 0.000 1.127 96 L CA 0.233 54.994 54.840 -0.133 0.000 0.884 96 L CB -0.307 41.664 42.059 -0.148 0.000 1.065 96 L HN 0.443 nan 8.230 nan 0.000 0.457 97 G N 1.530 110.288 108.800 -0.071 0.000 2.221 97 G HA2 -0.286 3.711 3.960 0.063 0.000 0.265 97 G HA3 -0.286 3.711 3.960 0.063 0.000 0.265 97 G C 0.054 174.928 174.900 -0.044 0.000 1.041 97 G CA 0.014 45.086 45.100 -0.046 0.000 0.807 97 G HN 0.355 nan 8.290 nan 0.000 0.502 98 I N 0.541 121.077 120.570 -0.056 0.000 2.336 98 I HA 0.299 4.507 4.170 0.063 0.000 0.292 98 I C -2.022 174.070 176.117 -0.042 0.000 0.991 98 I CA -2.537 58.732 61.300 -0.051 0.000 1.227 98 I CB 1.818 39.778 38.000 -0.067 0.000 1.366 98 I HN -0.144 nan 8.210 nan 0.000 0.466 99 P HA 0.201 nan 4.420 nan 0.000 0.271 99 P C -1.015 176.270 177.300 -0.024 0.000 1.216 99 P CA -0.118 62.970 63.100 -0.020 0.000 0.771 99 P CB 0.863 32.555 31.700 -0.013 0.000 0.864 100 A N 2.724 125.532 122.820 -0.020 0.000 2.374 100 A HA 0.638 4.996 4.320 0.063 0.000 0.305 100 A C -0.754 176.827 177.584 -0.006 0.000 1.053 100 A CA -0.638 51.385 52.037 -0.023 0.000 0.726 100 A CB 1.077 20.052 19.000 -0.041 0.000 1.229 100 A HN 0.351 nan 8.150 nan 0.000 0.431 101 K N 1.931 122.331 120.400 -0.000 0.000 2.244 101 K HA 0.724 5.082 4.320 0.063 0.000 0.260 101 K C -1.578 175.039 176.600 0.028 0.000 0.951 101 K CA -0.235 56.063 56.287 0.018 0.000 0.826 101 K CB 0.719 33.234 32.500 0.025 0.000 1.108 101 K HN 0.474 nan 8.250 nan 0.000 0.433 102 I N 5.295 125.891 120.570 0.043 0.000 2.498 102 I HA 0.392 4.600 4.170 0.063 0.000 0.290 102 I C -0.673 175.511 176.117 0.111 0.000 1.032 102 I CA -0.459 60.880 61.300 0.065 0.000 1.073 102 I CB 1.843 39.868 38.000 0.042 0.000 1.251 102 I HN 0.547 nan 8.210 nan 0.000 0.426 103 I N 6.580 127.254 120.570 0.174 0.000 2.312 103 I HA 0.442 4.649 4.170 0.063 0.000 0.290 103 I C -0.386 175.952 176.117 0.368 0.000 1.008 103 I CA -0.132 61.319 61.300 0.253 0.000 1.226 103 I CB 0.504 38.650 38.000 0.243 0.000 1.371 103 I HN 0.401 nan 8.210 nan 0.000 0.468 104 M N 8.333 128.103 119.600 0.284 0.000 2.535 104 M HA 0.479 4.997 4.480 0.063 0.000 0.314 104 M C -2.605 173.538 176.300 -0.260 0.000 1.153 104 M CA -1.926 53.465 55.300 0.152 0.000 0.924 104 M CB 2.462 35.097 32.600 0.058 0.000 1.710 104 M HN 0.181 nan 8.290 nan 0.000 0.451 105 P HA 0.049 nan 4.420 nan 0.000 0.271 105 P C 0.411 177.480 177.300 -0.385 0.000 1.216 105 P CA -0.288 62.229 63.100 -0.972 0.000 0.771 105 P CB 0.508 31.831 31.700 -0.628 0.000 0.864 106 L N 1.902 122.947 121.223 -0.296 0.000 2.127 106 L HA -0.088 4.290 4.340 0.063 0.000 0.211 106 L C 1.196 178.034 176.870 -0.053 0.000 1.089 106 L CA 1.930 56.702 54.840 -0.114 0.000 0.757 106 L CB -1.580 40.445 42.059 -0.056 0.000 0.899 106 L HN 0.263 nan 8.230 nan 0.000 0.434 107 D N 0.239 120.621 120.400 -0.030 0.000 2.460 107 D HA 0.270 4.948 4.640 0.063 0.000 0.229 107 D C 0.598 176.913 176.300 0.026 0.000 1.170 107 D CA 0.172 54.192 54.000 0.034 0.000 0.827 107 D CB -0.158 40.720 40.800 0.130 0.000 0.973 107 D HN 0.481 nan 8.370 nan 0.000 0.496 108 A N 1.125 123.936 122.820 -0.015 0.000 2.351 108 A HA 0.475 4.833 4.320 0.063 0.000 0.257 108 A C -2.293 175.303 177.584 0.020 0.000 1.087 108 A CA -1.206 50.833 52.037 0.004 0.000 0.798 108 A CB -0.084 18.906 19.000 -0.015 0.000 1.033 108 A HN 0.052 nan 8.150 nan 0.000 0.488 109 P HA 0.018 nan 4.420 nan 0.000 0.262 109 P C 0.355 177.662 177.300 0.012 0.000 1.182 109 P CA 0.362 63.484 63.100 0.037 0.000 0.761 109 P CB 0.380 32.112 31.700 0.053 0.000 0.795 110 E N 2.818 123.021 120.200 0.004 0.000 2.160 110 E HA -0.244 4.143 4.350 0.063 0.000 0.195 110 E C 1.835 178.422 176.600 -0.021 0.000 0.991 110 E CA 1.454 57.847 56.400 -0.010 0.000 0.810 110 E CB -0.278 29.414 29.700 -0.013 0.000 0.742 110 E HN 0.525 nan 8.360 nan 0.000 0.466 111 A N 1.655 124.465 122.820 -0.017 0.000 1.972 111 A HA -0.200 4.158 4.320 0.063 0.000 0.219 111 A C 1.938 179.495 177.584 -0.045 0.000 1.169 111 A CA 1.277 53.294 52.037 -0.033 0.000 0.635 111 A CB -0.169 18.816 19.000 -0.024 0.000 0.810 111 A HN 0.059 nan 8.150 nan 0.000 0.446 112 K N -0.517 119.870 120.400 -0.022 0.000 2.062 112 K HA 0.001 4.358 4.320 0.063 0.000 0.205 112 K C 1.860 178.442 176.600 -0.030 0.000 1.051 112 K CA 1.211 57.487 56.287 -0.019 0.000 0.941 112 K CB -0.285 32.221 32.500 0.010 0.000 0.719 112 K HN 0.294 nan 8.250 nan 0.000 0.440 113 V N 1.676 121.575 119.914 -0.025 0.000 2.307 113 V HA -0.246 3.912 4.120 0.063 0.000 0.245 113 V C 2.405 178.469 176.094 -0.050 0.000 1.045 113 V CA 2.052 64.336 62.300 -0.026 0.000 1.024 113 V CB -0.695 31.117 31.823 -0.019 0.000 0.651 113 V HN 0.336 nan 8.190 nan 0.000 0.449 114 A N 0.152 122.934 122.820 -0.064 0.000 1.883 114 A HA -0.166 4.192 4.320 0.063 0.000 0.217 114 A C 2.428 179.919 177.584 -0.155 0.000 1.186 114 A CA 2.292 54.276 52.037 -0.088 0.000 0.624 114 A CB -0.883 18.070 19.000 -0.079 0.000 0.822 114 A HN 0.583 nan 8.150 nan 0.000 0.444 115 A N -1.174 121.520 122.820 -0.210 0.000 1.933 115 A HA -0.070 4.288 4.320 0.063 0.000 0.218 115 A C 2.289 179.593 177.584 -0.466 0.000 1.175 115 A CA 2.267 54.042 52.037 -0.437 0.000 0.628 115 A CB -1.229 17.519 19.000 -0.420 0.000 0.814 115 A HN 0.447 nan 8.150 nan 0.000 0.444 116 T N 0.101 114.551 114.554 -0.174 0.000 2.708 116 T HA -0.137 4.251 4.350 0.063 0.000 0.266 116 T C 1.915 176.606 174.700 -0.014 0.000 1.037 116 T CA 1.799 63.886 62.100 -0.023 0.000 1.146 116 T CB -0.194 68.680 68.868 0.010 0.000 0.865 116 T HN 0.566 nan 8.240 nan 0.000 0.435 117 K N 0.505 120.876 120.400 -0.049 0.000 2.097 117 K HA 0.023 4.380 4.320 0.063 0.000 0.205 117 K C 2.624 179.203 176.600 -0.034 0.000 1.050 117 K CA 1.028 57.299 56.287 -0.027 0.000 0.938 117 K CB -0.361 32.120 32.500 -0.031 0.000 0.718 117 K HN 0.363 nan 8.250 nan 0.000 0.442 118 G N 0.141 108.879 108.800 -0.104 0.000 2.408 118 G HA2 -0.221 3.777 3.960 0.063 0.000 0.217 118 G HA3 -0.221 3.777 3.960 0.063 0.000 0.217 118 G C 1.166 176.067 174.900 0.001 0.000 1.150 118 G CA 0.500 45.539 45.100 -0.102 0.000 0.776 118 G HN 0.334 nan 8.290 nan 0.000 0.542 119 Y N 0.290 120.579 120.300 -0.019 0.000 2.616 119 Y HA 0.191 4.777 4.550 0.062 0.000 0.296 119 Y C 2.191 178.078 175.900 -0.022 0.000 1.154 119 Y CA -0.063 58.024 58.100 -0.022 0.000 1.325 119 Y CB 0.422 38.867 38.460 -0.025 0.000 1.007 119 Y HN 0.354 nan 8.280 nan 0.000 0.542 120 G N 0.081 108.955 108.800 0.124 0.000 2.148 120 G HA2 -0.203 3.795 3.960 0.063 0.000 0.203 120 G HA3 -0.203 3.795 3.960 0.063 0.000 0.203 120 G C 0.311 175.239 174.900 0.047 0.000 0.993 120 G CA -0.266 44.872 45.100 0.065 0.000 0.661 120 G HN 0.586 nan 8.290 nan 0.000 0.518 121 G N -0.189 108.645 108.800 0.056 0.000 2.372 121 G HA2 0.538 4.536 3.960 0.063 0.000 0.283 121 G HA3 0.538 4.536 3.960 0.063 0.000 0.283 121 G C 0.095 175.010 174.900 0.025 0.000 1.177 121 G CA -0.352 44.769 45.100 0.035 0.000 0.842 121 G HN 0.408 nan 8.290 nan 0.000 0.503 122 Q N 0.990 120.802 119.800 0.020 0.000 2.323 122 Q HA 0.276 4.653 4.340 0.063 0.000 0.257 122 Q C -0.319 175.698 176.000 0.029 0.000 1.022 122 Q CA -0.326 55.490 55.803 0.021 0.000 0.919 122 Q CB 1.877 30.627 28.738 0.019 0.000 1.220 122 Q HN 0.278 nan 8.270 nan 0.000 0.427 123 V N 5.050 124.981 119.914 0.029 0.000 2.509 123 V HA 0.433 4.590 4.120 0.063 0.000 0.284 123 V C 0.130 176.251 176.094 0.045 0.000 1.047 123 V CA -0.349 61.974 62.300 0.039 0.000 0.952 123 V CB 1.166 33.007 31.823 0.029 0.000 0.988 123 V HN 0.654 nan 8.190 nan 0.000 0.469 124 I N 4.839 125.450 120.570 0.068 0.000 2.582 124 I HA 0.486 4.694 4.170 0.063 0.000 0.292 124 I C -0.328 175.852 176.117 0.106 0.000 1.066 124 I CA -0.444 60.901 61.300 0.076 0.000 1.053 124 I CB 2.193 40.241 38.000 0.080 0.000 1.241 124 I HN 0.464 nan 8.210 nan 0.000 0.421 125 M N 5.306 124.959 119.600 0.088 0.000 2.654 125 M HA 0.512 5.029 4.480 0.063 0.000 0.310 125 M C -1.213 175.178 176.300 0.150 0.000 1.211 125 M CA -0.742 54.604 55.300 0.077 0.000 0.947 125 M CB 2.032 34.630 32.600 -0.002 0.000 1.647 125 M HN 0.479 nan 8.290 nan 0.000 0.481 126 Y N -1.961 118.362 120.300 0.038 0.000 2.615 126 Y HA 0.548 5.142 4.550 0.074 0.000 0.341 126 Y C -1.212 174.712 175.900 0.041 0.000 1.089 126 Y CA -1.502 56.617 58.100 0.032 0.000 1.049 126 Y CB 0.896 39.368 38.460 0.020 0.000 1.296 126 Y HN 0.551 nan 8.280 nan 0.000 0.470 127 D N 2.275 122.796 120.400 0.201 0.000 2.380 127 D HA 0.148 4.826 4.640 0.063 0.000 0.230 127 D C 0.920 177.349 176.300 0.215 0.000 1.154 127 D CA -0.080 54.001 54.000 0.135 0.000 0.859 127 D CB 1.024 41.920 40.800 0.160 0.000 1.045 127 D HN 0.846 nan 8.370 nan 0.000 0.495 128 R N 3.116 123.607 120.500 -0.015 0.000 2.117 128 R HA -0.217 4.161 4.340 0.063 0.000 0.243 128 R C 0.708 176.884 176.300 -0.205 0.000 1.143 128 R CA 1.562 57.606 56.100 -0.094 0.000 0.968 128 R CB 0.025 30.030 30.300 -0.491 0.000 0.863 128 R HN 0.544 nan 8.270 nan 0.000 0.444 129 Y N -1.184 119.188 120.300 0.121 0.000 2.466 129 Y HA 0.166 4.756 4.550 0.066 0.000 0.272 129 Y C 1.540 177.494 175.900 0.091 0.000 1.169 129 Y CA 0.330 58.489 58.100 0.098 0.000 1.285 129 Y CB 0.511 39.013 38.460 0.069 0.000 1.078 129 Y HN -0.029 nan 8.280 nan 0.000 0.523 130 K N -1.354 119.169 120.400 0.205 0.000 2.585 130 K HA 0.099 4.457 4.320 0.063 0.000 0.210 130 K C -0.535 176.131 176.600 0.109 0.000 1.504 130 K CA -0.054 56.320 56.287 0.145 0.000 1.029 130 K CB 0.735 33.316 32.500 0.134 0.000 1.332 130 K HN -0.035 nan 8.250 nan 0.000 0.569 131 D N 1.753 122.234 120.400 0.135 0.000 2.313 131 D HA 0.025 4.702 4.640 0.063 0.000 0.247 131 D C -0.660 175.641 176.300 0.001 0.000 1.094 131 D CA 0.125 54.178 54.000 0.089 0.000 0.925 131 D CB 1.040 41.936 40.800 0.159 0.000 1.188 131 D HN -0.027 nan 8.370 nan 0.000 0.430 132 D N 0.955 121.319 120.400 -0.060 0.000 2.499 132 D HA 0.031 4.708 4.640 0.063 0.000 0.225 132 D C 1.304 177.448 176.300 -0.260 0.000 1.124 132 D CA -0.408 53.516 54.000 -0.127 0.000 0.938 132 D CB 0.356 41.105 40.800 -0.084 0.000 1.014 132 D HN 0.407 nan 8.370 nan 0.000 0.517 133 R N 2.530 122.757 120.500 -0.455 0.000 2.127 133 R HA -0.111 4.267 4.340 0.063 0.000 0.238 133 R C 0.994 176.871 176.300 -0.706 0.000 1.134 133 R CA 1.023 56.707 56.100 -0.694 0.000 0.975 133 R CB -0.167 29.456 30.300 -1.127 0.000 0.865 133 R HN 0.307 nan 8.270 nan 0.000 0.447 134 E N 1.286 121.070 120.200 -0.693 0.000 2.107 134 E HA -0.154 4.234 4.350 0.063 0.000 0.191 134 E C 1.870 178.247 176.600 -0.371 0.000 0.982 134 E CA 0.898 56.860 56.400 -0.729 0.000 0.809 134 E CB -0.103 29.307 29.700 -0.484 0.000 0.756 134 E HN 0.411 nan 8.360 nan 0.000 0.459 135 K N 1.038 121.289 120.400 -0.248 0.000 2.057 135 K HA -0.134 4.224 4.320 0.063 0.000 0.207 135 K C 2.179 178.699 176.600 -0.133 0.000 1.049 135 K CA 1.132 57.332 56.287 -0.145 0.000 0.931 135 K CB -0.011 32.428 32.500 -0.102 0.000 0.714 135 K HN 0.066 nan 8.250 nan 0.000 0.440 136 M N 0.251 119.751 119.600 -0.166 0.000 2.117 136 M HA -0.153 4.364 4.480 0.063 0.000 0.262 136 M C 2.379 178.623 176.300 -0.093 0.000 1.065 136 M CA 1.661 56.894 55.300 -0.112 0.000 1.114 136 M CB -0.304 32.228 32.600 -0.114 0.000 1.361 136 M HN 0.277 nan 8.290 nan 0.000 0.408 137 A N 0.417 123.144 122.820 -0.156 0.000 1.865 137 A HA -0.203 4.155 4.320 0.063 0.000 0.217 137 A C 2.083 179.656 177.584 -0.019 0.000 1.191 137 A CA 1.919 53.923 52.037 -0.055 0.000 0.623 137 A CB -0.556 18.401 19.000 -0.071 0.000 0.826 137 A HN 0.242 nan 8.150 nan 0.000 0.444 138 K N 0.225 120.593 120.400 -0.053 0.000 2.020 138 K HA -0.163 4.195 4.320 0.063 0.000 0.212 138 K C 1.963 178.557 176.600 -0.011 0.000 1.050 138 K CA 2.066 58.342 56.287 -0.019 0.000 0.929 138 K CB -0.392 32.089 32.500 -0.032 0.000 0.714 138 K HN 0.708 nan 8.250 nan 0.000 0.443 139 E N -0.066 120.120 120.200 -0.023 0.000 2.038 139 E HA -0.190 4.198 4.350 0.063 0.000 0.195 139 E C 2.163 178.761 176.600 -0.002 0.000 1.000 139 E CA 1.442 57.835 56.400 -0.013 0.000 0.803 139 E CB -0.283 29.406 29.700 -0.018 0.000 0.750 139 E HN 0.254 nan 8.360 nan 0.000 0.448 140 I N 1.731 122.300 120.570 -0.001 0.000 2.127 140 I HA -0.308 3.900 4.170 0.063 0.000 0.241 140 I C 2.851 178.978 176.117 0.015 0.000 1.075 140 I CA 1.582 62.888 61.300 0.010 0.000 1.334 140 I CB -0.525 37.486 38.000 0.018 0.000 1.040 140 I HN 0.140 nan 8.210 nan 0.000 0.405 141 S N 0.352 116.064 115.700 0.020 0.000 2.382 141 S HA -0.202 4.306 4.470 0.063 0.000 0.228 141 S C 1.779 176.389 174.600 0.017 0.000 1.027 141 S CA 1.194 59.408 58.200 0.023 0.000 0.991 141 S CB -0.556 62.664 63.200 0.033 0.000 0.823 141 S HN 0.498 nan 8.310 nan 0.000 0.469 142 E N 1.056 121.264 120.200 0.013 0.000 2.106 142 E HA -0.106 4.282 4.350 0.063 0.000 0.192 142 E C 2.412 179.017 176.600 0.009 0.000 0.984 142 E CA 0.868 57.274 56.400 0.011 0.000 0.806 142 E CB -0.187 29.518 29.700 0.007 0.000 0.750 142 E HN 0.497 nan 8.360 nan 0.000 0.458 143 R N 1.255 121.759 120.500 0.008 0.000 2.115 143 R HA -0.106 4.271 4.340 0.063 0.000 0.226 143 R C 0.989 177.294 176.300 0.008 0.000 1.100 143 R CA 1.221 57.326 56.100 0.007 0.000 0.980 143 R CB 0.179 30.483 30.300 0.006 0.000 0.875 143 R HN 0.169 nan 8.270 nan 0.000 0.445 144 E N -0.943 119.263 120.200 0.010 0.000 2.498 144 E HA 0.137 4.525 4.350 0.063 0.000 0.203 144 E C -0.004 176.601 176.600 0.009 0.000 1.013 144 E CA 0.279 56.685 56.400 0.010 0.000 0.927 144 E CB 0.870 30.576 29.700 0.011 0.000 1.012 144 E HN 0.510 nan 8.360 nan 0.000 0.482 145 G N 2.297 111.103 108.800 0.010 0.000 2.374 145 G HA2 -0.266 3.731 3.960 0.063 0.000 0.289 145 G HA3 -0.266 3.731 3.960 0.063 0.000 0.289 145 G C -0.327 174.578 174.900 0.009 0.000 1.004 145 G CA 0.225 45.331 45.100 0.009 0.000 1.292 145 G HN 0.126 nan 8.290 nan 0.000 0.502 146 L N 0.038 121.267 121.223 0.011 0.000 2.370 146 L HA 0.607 4.985 4.340 0.063 0.000 0.266 146 L C 0.545 177.421 176.870 0.010 0.000 1.002 146 L CA -1.048 53.797 54.840 0.009 0.000 0.818 146 L CB 2.348 44.414 42.059 0.011 0.000 1.325 146 L HN 0.176 nan 8.230 nan 0.000 0.418 147 T N 3.047 117.602 114.554 0.002 0.000 2.780 147 T HA 0.456 4.844 4.350 0.063 0.000 0.294 147 T C 0.134 174.830 174.700 -0.008 0.000 0.949 147 T CA -0.176 61.924 62.100 -0.000 0.000 1.074 147 T CB 0.339 69.202 68.868 -0.008 0.000 0.910 147 T HN 0.234 nan 8.240 nan 0.000 0.501 148 I N 4.542 125.116 120.570 0.007 0.000 2.396 148 I HA 0.219 4.427 4.170 0.063 0.000 0.289 148 I C 0.007 176.082 176.117 -0.070 0.000 1.056 148 I CA -0.357 60.949 61.300 0.010 0.000 1.365 148 I CB 0.603 38.652 38.000 0.081 0.000 1.407 148 I HN 0.373 nan 8.210 nan 0.000 0.509 149 I N 8.857 129.356 120.570 -0.119 0.000 2.412 149 I HA 0.318 4.525 4.170 0.063 0.000 0.279 149 I C -2.241 173.745 176.117 -0.218 0.000 1.063 149 I CA -2.344 58.823 61.300 -0.223 0.000 1.193 149 I CB 0.416 38.312 38.000 -0.174 0.000 1.370 149 I HN 0.152 nan 8.210 nan 0.000 0.479 150 P HA 0.039 nan 4.420 nan 0.000 0.266 150 P C -1.654 175.201 177.300 -0.742 0.000 1.193 150 P CA -0.647 62.110 63.100 -0.571 0.000 0.770 150 P CB 0.097 31.610 31.700 -0.312 0.000 0.836 151 P HA -0.118 nan 4.420 nan 0.000 0.230 151 P C 0.122 177.039 177.300 -0.638 0.000 1.158 151 P CA 1.696 64.052 63.100 -1.241 0.000 0.769 151 P CB -0.128 31.163 31.700 -0.682 0.000 0.807 152 Y N -3.691 116.425 120.300 -0.307 0.000 2.508 152 Y HA 0.359 4.951 4.550 0.070 0.000 0.292 152 Y C 0.434 176.339 175.900 0.010 0.000 1.038 152 Y CA -0.613 57.429 58.100 -0.096 0.000 0.969 152 Y CB -1.028 37.423 38.460 -0.016 0.000 1.388 152 Y HN -0.299 nan 8.280 nan 0.000 0.570 153 D N 1.864 122.286 120.400 0.035 0.000 2.688 153 D HA 0.190 4.868 4.640 0.063 0.000 0.228 153 D C -1.055 175.307 176.300 0.103 0.000 1.116 153 D CA 0.775 54.912 54.000 0.229 0.000 1.023 153 D CB -0.726 40.249 40.800 0.292 0.000 1.100 153 D HN 0.596 nan 8.370 nan 0.000 0.487 154 H N 0.008 118.965 119.070 -0.188 0.000 3.087 154 H HA 0.236 4.822 4.556 0.049 0.000 0.348 154 H C -2.102 172.955 175.328 -0.452 0.000 1.092 154 H CA -1.252 54.543 56.048 -0.421 0.000 1.285 154 H CB 1.876 31.483 29.762 -0.259 0.000 1.875 154 H HN -0.125 nan 8.280 nan 0.000 0.512 155 P HA -0.266 nan 4.420 nan 0.000 0.215 155 P C 0.924 178.133 177.300 -0.151 0.000 1.157 155 P CA 1.674 64.434 63.100 -0.566 0.000 0.874 155 P CB 0.360 31.666 31.700 -0.657 0.000 0.790 156 H N -0.546 118.473 119.070 -0.085 0.000 2.357 156 H HA -0.034 4.566 4.556 0.073 0.000 0.301 156 H C 2.240 177.634 175.328 0.110 0.000 1.082 156 H CA 0.704 56.805 56.048 0.088 0.000 1.342 156 H CB -1.398 28.475 29.762 0.185 0.000 1.389 156 H HN -0.034 nan 8.280 nan 0.000 0.511 157 V N 1.749 121.849 119.914 0.310 0.000 2.261 157 V HA -0.251 3.907 4.120 0.063 0.000 0.246 157 V C 2.707 178.881 176.094 0.132 0.000 1.047 157 V CA 1.910 64.298 62.300 0.148 0.000 1.015 157 V CB -0.862 30.993 31.823 0.053 0.000 0.642 157 V HN 0.349 nan 8.190 nan 0.000 0.446 158 L N 0.824 122.117 121.223 0.116 0.000 2.093 158 L HA 0.081 4.458 4.340 0.063 0.000 0.208 158 L C 2.374 179.310 176.870 0.111 0.000 1.085 158 L CA 2.300 57.215 54.840 0.125 0.000 0.755 158 L CB -1.419 40.708 42.059 0.113 0.000 0.904 158 L HN 0.107 nan 8.230 nan 0.000 0.435 159 A N 0.786 123.659 122.820 0.087 0.000 1.933 159 A HA 0.030 4.388 4.320 0.063 0.000 0.218 159 A C 2.381 180.008 177.584 0.071 0.000 1.175 159 A CA 1.551 53.628 52.037 0.066 0.000 0.628 159 A CB -1.617 17.411 19.000 0.046 0.000 0.814 159 A HN 0.550 nan 8.150 nan 0.000 0.444 160 G N -0.673 108.177 108.800 0.084 0.000 2.421 160 G HA2 -0.227 3.771 3.960 0.063 0.000 0.216 160 G HA3 -0.227 3.771 3.960 0.063 0.000 0.216 160 G C 1.462 176.440 174.900 0.130 0.000 1.171 160 G CA 0.981 46.129 45.100 0.079 0.000 0.775 160 G HN 0.512 nan 8.290 nan 0.000 0.543 161 Q N 0.613 120.523 119.800 0.183 0.000 2.181 161 Q HA -0.092 4.285 4.340 0.063 0.000 0.205 161 Q C 2.634 178.726 176.000 0.153 0.000 0.980 161 Q CA 1.394 57.350 55.803 0.256 0.000 0.862 161 Q CB -1.104 27.822 28.738 0.314 0.000 0.905 161 Q HN 0.464 nan 8.270 nan 0.000 0.429 162 G N 1.372 110.250 108.800 0.130 0.000 2.559 162 G HA2 -0.206 3.792 3.960 0.063 0.000 0.216 162 G HA3 -0.206 3.792 3.960 0.063 0.000 0.216 162 G C 1.471 176.468 174.900 0.161 0.000 1.126 162 G CA 1.327 46.510 45.100 0.138 0.000 0.778 162 G HN 0.534 nan 8.290 nan 0.000 0.543 163 T N -1.539 113.097 114.554 0.137 0.000 2.962 163 T HA 0.248 4.635 4.350 0.063 0.000 0.270 163 T C 2.469 177.240 174.700 0.119 0.000 1.088 163 T CA 1.299 63.479 62.100 0.134 0.000 1.127 163 T CB -0.064 68.867 68.868 0.106 0.000 0.883 163 T HN 0.253 nan 8.240 nan 0.000 0.493 164 A N 1.925 124.809 122.820 0.106 0.000 1.873 164 A HA 0.415 4.773 4.320 0.063 0.000 0.215 164 A C 2.826 180.415 177.584 0.008 0.000 1.186 164 A CA 1.555 53.630 52.037 0.064 0.000 0.616 164 A CB -1.397 17.638 19.000 0.059 0.000 0.823 164 A HN 0.692 nan 8.150 nan 0.000 0.442 165 A N -0.096 122.738 122.820 0.022 0.000 1.933 165 A HA -0.161 4.196 4.320 0.063 0.000 0.218 165 A C 2.114 179.725 177.584 0.046 0.000 1.175 165 A CA 2.022 54.040 52.037 -0.032 0.000 0.628 165 A CB -0.466 18.603 19.000 0.115 0.000 0.814 165 A HN 0.590 nan 8.150 nan 0.000 0.444 166 K N -0.024 120.493 120.400 0.195 0.000 2.032 166 K HA -0.212 4.145 4.320 0.063 0.000 0.209 166 K C 1.841 178.392 176.600 -0.082 0.000 1.048 166 K CA 1.844 58.253 56.287 0.204 0.000 0.927 166 K CB -0.219 32.505 32.500 0.373 0.000 0.712 166 K HN 0.602 nan 8.250 nan 0.000 0.441 167 E N 0.411 120.594 120.200 -0.028 0.000 2.106 167 E HA -0.190 4.198 4.350 0.063 0.000 0.192 167 E C 1.973 178.486 176.600 -0.146 0.000 0.984 167 E CA 0.967 57.329 56.400 -0.063 0.000 0.806 167 E CB -0.078 29.619 29.700 -0.004 0.000 0.750 167 E HN 0.213 nan 8.360 nan 0.000 0.458 168 L N 0.163 121.261 121.223 -0.208 0.000 2.017 168 L HA -0.147 4.231 4.340 0.063 0.000 0.208 168 L C 1.848 178.473 176.870 -0.409 0.000 1.073 168 L CA 1.707 56.355 54.840 -0.320 0.000 0.745 168 L CB -0.466 41.335 42.059 -0.429 0.000 0.894 168 L HN 0.065 nan 8.230 nan 0.000 0.432 169 F N 0.049 119.800 119.950 -0.331 0.000 2.146 169 F HA -0.144 4.419 4.527 0.061 0.000 0.298 169 F C 2.415 177.930 175.800 -0.474 0.000 1.096 169 F CA 1.332 59.072 58.000 -0.433 0.000 1.275 169 F CB -0.315 38.325 39.000 -0.600 0.000 1.008 169 F HN 0.158 nan 8.300 nan 0.000 0.480 170 E N 0.020 119.993 120.200 -0.378 0.000 2.150 170 E HA -0.253 4.135 4.350 0.063 0.000 0.193 170 E C 1.904 178.429 176.600 -0.125 0.000 0.985 170 E CA 1.324 57.582 56.400 -0.236 0.000 0.814 170 E CB -0.201 29.396 29.700 -0.172 0.000 0.752 170 E HN 0.527 nan 8.360 nan 0.000 0.466 171 E N 0.658 120.772 120.200 -0.143 0.000 2.170 171 E HA -0.098 4.290 4.350 0.063 0.000 0.191 171 E C 1.702 178.209 176.600 -0.155 0.000 0.981 171 E CA 1.147 57.479 56.400 -0.114 0.000 0.830 171 E CB 0.549 30.193 29.700 -0.094 0.000 0.775 171 E HN 0.198 nan 8.360 nan 0.000 0.470 172 V N -3.438 116.328 119.914 -0.247 0.000 3.398 172 V HA 0.537 4.694 4.120 0.063 0.000 0.298 172 V C 0.644 176.573 176.094 -0.276 0.000 1.496 172 V CA 0.147 62.221 62.300 -0.378 0.000 1.044 172 V CB -0.029 31.273 31.823 -0.867 0.000 0.880 172 V HN 0.320 nan 8.190 nan 0.000 0.443 173 G N 1.079 109.801 108.800 -0.130 0.000 2.725 173 G HA2 -0.119 3.878 3.960 0.063 0.000 0.220 173 G HA3 -0.119 3.878 3.960 0.063 0.000 0.220 173 G C -2.751 172.207 174.900 0.097 0.000 1.357 173 G CA -0.355 44.734 45.100 -0.020 0.000 0.866 173 G HN 0.519 nan 8.290 nan 0.000 0.548 174 P HA 0.463 nan 4.420 nan 0.000 0.268 174 P C 0.136 177.531 177.300 0.158 0.000 1.208 174 P CA 0.029 63.205 63.100 0.127 0.000 0.777 174 P CB 0.399 32.111 31.700 0.020 0.000 0.875 175 L N 1.683 123.055 121.223 0.248 0.000 2.301 175 L HA 0.380 4.757 4.340 0.063 0.000 0.264 175 L C 1.036 177.999 176.870 0.155 0.000 1.016 175 L CA -0.654 54.307 54.840 0.201 0.000 0.821 175 L CB 1.682 43.876 42.059 0.226 0.000 1.346 175 L HN 0.282 nan 8.230 nan 0.000 0.429 176 D N 0.509 120.997 120.400 0.146 0.000 2.240 176 D HA 0.166 4.844 4.640 0.063 0.000 0.206 176 D C 0.204 176.565 176.300 0.102 0.000 0.963 176 D CA 0.745 54.813 54.000 0.114 0.000 0.863 176 D CB 0.878 41.755 40.800 0.127 0.000 0.973 176 D HN 0.494 nan 8.370 nan 0.000 0.501 177 A N 0.318 123.229 122.820 0.153 0.000 2.574 177 A HA 0.570 4.927 4.320 0.063 0.000 0.297 177 A C -1.950 175.730 177.584 0.160 0.000 1.062 177 A CA -0.577 51.524 52.037 0.107 0.000 0.686 177 A CB 1.768 20.940 19.000 0.287 0.000 1.285 177 A HN 0.054 nan 8.150 nan 0.000 0.403 178 L N 1.484 122.709 121.223 0.004 0.000 2.406 178 L HA 0.829 5.207 4.340 0.063 0.000 0.272 178 L C -1.940 174.932 176.870 0.003 0.000 0.980 178 L CA -0.316 54.574 54.840 0.084 0.000 0.831 178 L CB 1.023 43.121 42.059 0.066 0.000 1.253 178 L HN 0.529 nan 8.230 nan 0.000 0.406 179 F N 4.852 124.864 119.950 0.103 0.000 2.415 179 F HA 0.711 5.276 4.527 0.063 0.000 0.348 179 F C 0.008 175.844 175.800 0.060 0.000 1.119 179 F CA -0.645 57.433 58.000 0.130 0.000 1.069 179 F CB 1.787 40.870 39.000 0.137 0.000 1.124 179 F HN 0.136 nan 8.300 nan 0.000 0.472 180 V N 2.004 122.015 119.914 0.162 0.000 2.789 180 V HA 0.351 4.508 4.120 0.063 0.000 0.311 180 V C -0.443 175.686 176.094 0.058 0.000 1.073 180 V CA -1.240 61.099 62.300 0.064 0.000 0.921 180 V CB 1.808 33.623 31.823 -0.012 0.000 1.009 180 V HN 0.858 nan 8.190 nan 0.000 0.426 181 C N 4.398 123.715 119.300 0.029 0.000 2.652 181 C HA 0.555 5.052 4.460 0.063 0.000 0.412 181 C C 0.123 175.120 174.990 0.011 0.000 1.294 181 C CA -0.228 58.817 59.018 0.044 0.000 2.127 181 C CB 0.088 27.866 27.740 0.062 0.000 2.691 181 C HN 0.696 nan 8.230 nan 0.000 0.615 182 L N 2.837 124.075 121.223 0.024 0.000 2.372 182 L HA 0.696 5.074 4.340 0.063 0.000 0.274 182 L C 0.261 177.124 176.870 -0.012 0.000 0.988 182 L CA 0.445 55.285 54.840 -0.001 0.000 0.833 182 L CB 1.034 43.090 42.059 -0.006 0.000 1.236 182 L HN 0.821 nan 8.230 nan 0.000 0.410 183 G N 2.575 111.348 108.800 -0.046 0.000 2.727 183 G HA2 0.273 4.270 3.960 0.063 0.000 0.212 183 G HA3 0.273 4.270 3.960 0.063 0.000 0.212 183 G C 0.750 175.482 174.900 -0.280 0.000 2.076 183 G CA 0.288 45.330 45.100 -0.097 0.000 0.744 183 G HN 0.744 nan 8.290 nan 0.000 0.775 184 G N -0.644 107.776 108.800 -0.633 0.000 2.572 184 G HA2 0.362 4.360 3.960 0.063 0.000 0.216 184 G HA3 0.362 4.360 3.960 0.063 0.000 0.216 184 G C 1.209 175.737 174.900 -0.618 0.000 1.133 184 G CA 1.128 45.432 45.100 -1.326 0.000 0.791 184 G HN 1.912 nan 8.290 nan 0.000 0.538 185 G N -1.352 107.280 108.800 -0.280 0.000 2.184 185 G HA2 -0.095 3.902 3.960 0.063 0.000 0.206 185 G HA3 -0.095 3.902 3.960 0.063 0.000 0.206 185 G C 1.252 176.187 174.900 0.059 0.000 0.995 185 G CA 0.638 45.712 45.100 -0.044 0.000 0.651 185 G HN 0.915 nan 8.290 nan 0.000 0.511 186 G N 0.656 109.524 108.800 0.113 0.000 2.404 186 G HA2 0.114 4.112 3.960 0.063 0.000 0.215 186 G HA3 0.114 4.112 3.960 0.063 0.000 0.215 186 G C 1.758 176.745 174.900 0.145 0.000 1.174 186 G CA 1.688 46.906 45.100 0.197 0.000 0.780 186 G HN 1.048 nan 8.290 nan 0.000 0.537 187 L N 0.155 121.438 121.223 0.100 0.000 2.017 187 L HA 0.079 4.457 4.340 0.063 0.000 0.208 187 L C 2.529 179.353 176.870 -0.078 0.000 1.073 187 L CA 1.676 56.444 54.840 -0.120 0.000 0.745 187 L CB -0.657 41.068 42.059 -0.556 0.000 0.894 187 L HN 0.189 nan 8.230 nan 0.000 0.432 188 L N -0.518 120.682 121.223 -0.039 0.000 2.017 188 L HA -0.165 4.213 4.340 0.063 0.000 0.208 188 L C 2.768 179.655 176.870 0.028 0.000 1.073 188 L CA 2.203 57.035 54.840 -0.013 0.000 0.745 188 L CB -1.002 41.052 42.059 -0.007 0.000 0.894 188 L HN 0.613 nan 8.230 nan 0.000 0.432 189 S N -0.954 114.781 115.700 0.058 0.000 2.356 189 S HA -0.113 4.395 4.470 0.063 0.000 0.223 189 S C 2.149 176.802 174.600 0.088 0.000 1.032 189 S CA 0.941 59.189 58.200 0.081 0.000 1.005 189 S CB -1.779 61.488 63.200 0.112 0.000 0.867 189 S HN 0.492 nan 8.310 nan 0.000 0.449 190 G N 1.236 110.091 108.800 0.092 0.000 2.418 190 G HA2 -0.145 3.853 3.960 0.063 0.000 0.217 190 G HA3 -0.145 3.853 3.960 0.063 0.000 0.217 190 G C 1.631 176.606 174.900 0.126 0.000 1.158 190 G CA 1.059 46.223 45.100 0.107 0.000 0.771 190 G HN 0.588 nan 8.290 nan 0.000 0.545 191 S N 1.070 116.826 115.700 0.093 0.000 2.382 191 S HA -0.010 4.497 4.470 0.063 0.000 0.228 191 S C 2.764 177.460 174.600 0.159 0.000 1.027 191 S CA 1.157 59.430 58.200 0.122 0.000 0.991 191 S CB -0.353 62.876 63.200 0.049 0.000 0.823 191 S HN 0.593 nan 8.310 nan 0.000 0.469 192 A N 1.437 124.318 122.820 0.102 0.000 1.933 192 A HA 0.009 4.366 4.320 0.063 0.000 0.218 192 A C 2.082 179.725 177.584 0.098 0.000 1.175 192 A CA 1.036 53.120 52.037 0.079 0.000 0.628 192 A CB -0.658 18.368 19.000 0.043 0.000 0.814 192 A HN 0.455 nan 8.150 nan 0.000 0.444 193 L N -0.962 120.340 121.223 0.131 0.000 2.046 193 L HA -0.189 4.189 4.340 0.063 0.000 0.208 193 L C 3.107 180.114 176.870 0.229 0.000 1.077 193 L CA 1.090 56.028 54.840 0.162 0.000 0.747 193 L CB -0.593 41.573 42.059 0.179 0.000 0.896 193 L HN 0.451 nan 8.230 nan 0.000 0.432 194 A N 0.038 123.048 122.820 0.316 0.000 1.898 194 A HA -0.128 4.229 4.320 0.063 0.000 0.216 194 A C 2.542 180.257 177.584 0.218 0.000 1.181 194 A CA 1.609 53.907 52.037 0.435 0.000 0.620 194 A CB -0.650 18.698 19.000 0.580 0.000 0.819 194 A HN 0.388 nan 8.150 nan 0.000 0.442 195 A N -0.331 122.592 122.820 0.171 0.000 1.877 195 A HA -0.169 4.188 4.320 0.063 0.000 0.216 195 A C 2.180 179.623 177.584 -0.235 0.000 1.186 195 A CA 1.496 53.457 52.037 -0.127 0.000 0.620 195 A CB -0.481 18.588 19.000 0.114 0.000 0.822 195 A HN 0.381 nan 8.150 nan 0.000 0.443 196 R N -1.180 119.255 120.500 -0.108 0.000 2.152 196 R HA -0.143 4.235 4.340 0.063 0.000 0.232 196 R C 1.989 178.163 176.300 -0.210 0.000 1.117 196 R CA 1.780 57.803 56.100 -0.129 0.000 0.981 196 R CB -0.869 29.397 30.300 -0.057 0.000 0.870 196 R HN 0.869 nan 8.270 nan 0.000 0.451 197 H N -0.392 118.430 119.070 -0.413 0.000 2.306 197 H HA 0.023 4.617 4.556 0.063 0.000 0.307 197 H C 1.674 176.577 175.328 -0.709 0.000 1.061 197 H CA 1.596 57.234 56.048 -0.684 0.000 1.359 197 H CB -0.322 28.641 29.762 -1.331 0.000 1.407 197 H HN 0.031 nan 8.280 nan 0.000 0.517 198 F N -0.015 119.582 119.950 -0.588 0.000 2.259 198 F HA 0.200 4.764 4.527 0.062 0.000 0.298 198 F C 1.173 176.617 175.800 -0.595 0.000 1.088 198 F CA 0.783 58.411 58.000 -0.620 0.000 1.358 198 F CB 0.316 38.926 39.000 -0.651 0.000 1.040 198 F HN 0.274 nan 8.300 nan 0.000 0.505 199 A N -0.069 122.462 122.820 -0.482 0.000 3.156 199 A HA 0.336 4.693 4.320 0.063 0.000 0.311 199 A C -1.830 175.604 177.584 -0.249 0.000 1.129 199 A CA -0.868 50.972 52.037 -0.328 0.000 0.809 199 A CB -0.158 18.655 19.000 -0.312 0.000 1.257 199 A HN -0.069 nan 8.150 nan 0.000 0.491 200 P HA -0.184 nan 4.420 nan 0.000 0.219 200 P C 0.369 177.600 177.300 -0.115 0.000 1.144 200 P CA 1.225 64.229 63.100 -0.160 0.000 0.806 200 P CB 0.209 31.816 31.700 -0.154 0.000 0.771 201 N N -1.374 117.264 118.700 -0.103 0.000 2.235 201 N HA 0.050 4.828 4.740 0.063 0.000 0.209 201 N C 0.097 175.568 175.510 -0.066 0.000 1.122 201 N CA -0.104 52.902 53.050 -0.073 0.000 0.845 201 N CB -0.021 38.434 38.487 -0.054 0.000 1.004 201 N HN 0.145 nan 8.380 nan 0.000 0.499 202 C N 2.131 121.386 119.300 -0.076 0.000 2.644 202 C HA 0.132 4.629 4.460 0.063 0.000 0.417 202 C C 0.895 175.812 174.990 -0.122 0.000 1.304 202 C CA -0.511 58.476 59.018 -0.052 0.000 2.035 202 C CB 0.327 28.071 27.740 0.005 0.000 2.673 202 C HN 0.249 nan 8.230 nan 0.000 0.602 203 E N 2.207 122.294 120.200 -0.189 0.000 2.223 203 E HA 0.240 4.627 4.350 0.063 0.000 0.282 203 E C -0.668 175.565 176.600 -0.612 0.000 1.046 203 E CA 0.051 56.191 56.400 -0.434 0.000 0.857 203 E CB 1.169 30.556 29.700 -0.521 0.000 1.055 203 E HN 0.428 nan 8.360 nan 0.000 0.409 204 V N 5.360 124.945 119.914 -0.547 0.000 2.370 204 V HA 0.254 4.411 4.120 0.063 0.000 0.279 204 V C -0.563 175.198 176.094 -0.555 0.000 1.029 204 V CA -0.608 61.433 62.300 -0.430 0.000 0.870 204 V CB 0.110 31.823 31.823 -0.183 0.000 0.984 204 V HN 0.500 nan 8.190 nan 0.000 0.451 205 Y N 2.374 122.479 120.300 -0.324 0.000 2.352 205 Y HA 0.689 5.276 4.550 0.062 0.000 0.339 205 Y C 0.859 176.619 175.900 -0.233 0.000 0.992 205 Y CA -0.728 57.150 58.100 -0.369 0.000 1.100 205 Y CB 2.110 40.179 38.460 -0.652 0.000 1.192 205 Y HN 0.706 nan 8.280 nan 0.000 0.458 206 G N 1.649 110.429 108.800 -0.034 0.000 2.389 206 G HA2 0.573 4.571 3.960 0.063 0.000 0.317 206 G HA3 0.573 4.571 3.960 0.063 0.000 0.317 206 G C -1.434 173.470 174.900 0.005 0.000 1.137 206 G CA -0.575 44.508 45.100 -0.028 0.000 0.870 206 G HN 0.434 nan 8.290 nan 0.000 0.496 207 V N 1.659 121.596 119.914 0.039 0.000 2.577 207 V HA 0.455 4.612 4.120 0.063 0.000 0.303 207 V C -0.425 175.694 176.094 0.042 0.000 1.042 207 V CA -0.757 61.576 62.300 0.055 0.000 0.872 207 V CB 1.553 33.446 31.823 0.115 0.000 0.998 207 V HN 0.863 nan 8.190 nan 0.000 0.423 208 E N 5.406 125.623 120.200 0.029 0.000 2.299 208 E HA 0.509 4.897 4.350 0.063 0.000 0.265 208 E C -2.769 173.849 176.600 0.030 0.000 0.911 208 E CA -2.176 54.241 56.400 0.028 0.000 0.789 208 E CB 2.890 32.602 29.700 0.019 0.000 1.246 208 E HN 0.423 nan 8.360 nan 0.000 0.427 209 P HA -0.042 nan 4.420 nan 0.000 0.275 209 P C 0.062 177.379 177.300 0.028 0.000 1.227 209 P CA 0.153 63.272 63.100 0.031 0.000 0.781 209 P CB 0.819 32.542 31.700 0.039 0.000 0.906 210 E N 2.791 123.004 120.200 0.022 0.000 2.114 210 E HA -0.263 4.125 4.350 0.063 0.000 0.199 210 E C 1.730 178.348 176.600 0.030 0.000 1.008 210 E CA 1.658 58.071 56.400 0.022 0.000 0.810 210 E CB -1.001 28.708 29.700 0.015 0.000 0.739 210 E HN 0.445 nan 8.360 nan 0.000 0.456 211 A N 1.395 124.237 122.820 0.037 0.000 2.015 211 A HA 0.036 4.394 4.320 0.063 0.000 0.219 211 A C 2.029 179.644 177.584 0.051 0.000 1.163 211 A CA 1.137 53.202 52.037 0.047 0.000 0.646 211 A CB -0.399 18.636 19.000 0.058 0.000 0.806 211 A HN 0.352 nan 8.150 nan 0.000 0.448 212 G N 0.531 109.359 108.800 0.047 0.000 4.699 212 G HA2 0.339 4.337 3.960 0.063 0.000 0.308 212 G HA3 0.339 4.337 3.960 0.063 0.000 0.308 212 G C 0.075 174.993 174.900 0.031 0.000 1.399 212 G CA 0.116 45.242 45.100 0.043 0.000 1.221 212 G HN 0.734 nan 8.290 nan 0.000 0.596 213 N N 0.164 118.884 118.700 0.032 0.000 2.389 213 N HA 0.003 4.781 4.740 0.063 0.000 0.237 213 N C 1.111 176.639 175.510 0.030 0.000 1.148 213 N CA -0.045 53.023 53.050 0.030 0.000 0.854 213 N CB 0.347 38.853 38.487 0.032 0.000 1.115 213 N HN 0.329 nan 8.380 nan 0.000 0.492 214 D N 0.699 121.111 120.400 0.020 0.000 2.123 214 D HA -0.197 4.480 4.640 0.063 0.000 0.196 214 D C 1.886 178.187 176.300 0.001 0.000 0.992 214 D CA 1.471 55.473 54.000 0.004 0.000 0.833 214 D CB -0.735 40.060 40.800 -0.008 0.000 0.954 214 D HN 0.403 nan 8.370 nan 0.000 0.455 215 G N 0.739 109.546 108.800 0.012 0.000 2.446 215 G HA2 -0.367 3.631 3.960 0.063 0.000 0.217 215 G HA3 -0.367 3.631 3.960 0.063 0.000 0.217 215 G C 1.615 176.586 174.900 0.118 0.000 1.168 215 G CA 1.013 46.143 45.100 0.050 0.000 0.771 215 G HN 0.432 nan 8.290 nan 0.000 0.551 216 Q N -0.308 119.545 119.800 0.089 0.000 2.050 216 Q HA -0.173 4.204 4.340 0.063 0.000 0.202 216 Q C 2.674 178.776 176.000 0.170 0.000 0.980 216 Q CA 1.670 57.546 55.803 0.123 0.000 0.840 216 Q CB -0.187 28.592 28.738 0.069 0.000 0.898 216 Q HN 0.628 nan 8.270 nan 0.000 0.424 217 Q N -0.436 119.425 119.800 0.101 0.000 2.096 217 Q HA -0.152 4.225 4.340 0.063 0.000 0.204 217 Q C 2.292 178.341 176.000 0.082 0.000 0.982 217 Q CA 1.749 57.600 55.803 0.079 0.000 0.850 217 Q CB 0.007 28.768 28.738 0.038 0.000 0.901 217 Q HN 0.305 nan 8.270 nan 0.000 0.422 218 S N 0.475 116.206 115.700 0.053 0.000 2.356 218 S HA -0.157 4.351 4.470 0.063 0.000 0.223 218 S C 1.509 176.263 174.600 0.256 0.000 1.032 218 S CA 1.054 59.242 58.200 -0.021 0.000 1.005 218 S CB -0.382 62.646 63.200 -0.288 0.000 0.867 218 S HN 0.364 nan 8.310 nan 0.000 0.449 219 F N 2.934 123.027 119.950 0.237 0.000 2.161 219 F HA -0.142 4.421 4.527 0.060 0.000 0.300 219 F C 2.291 178.185 175.800 0.156 0.000 1.089 219 F CA 1.280 59.435 58.000 0.259 0.000 1.282 219 F CB -0.024 39.075 39.000 0.165 0.000 1.010 219 F HN 0.008 nan 8.300 nan 0.000 0.485 220 R N 0.497 121.112 120.500 0.191 0.000 2.055 220 R HA -0.093 4.285 4.340 0.063 0.000 0.226 220 R C 2.272 178.580 176.300 0.012 0.000 1.135 220 R CA 1.396 57.540 56.100 0.073 0.000 0.959 220 R CB -1.112 29.258 30.300 0.117 0.000 0.854 220 R HN 0.292 nan 8.270 nan 0.000 0.431 221 K N -0.308 120.120 120.400 0.047 0.000 2.057 221 K HA -0.133 4.225 4.320 0.063 0.000 0.207 221 K C 0.834 177.458 176.600 0.039 0.000 1.049 221 K CA 1.836 58.143 56.287 0.033 0.000 0.931 221 K CB -0.012 32.504 32.500 0.027 0.000 0.714 221 K HN 0.408 nan 8.250 nan 0.000 0.440 222 G N 0.012 108.874 108.800 0.102 0.000 2.179 222 G HA2 -0.217 3.781 3.960 0.063 0.000 0.220 222 G HA3 -0.217 3.781 3.960 0.063 0.000 0.220 222 G C -0.106 174.957 174.900 0.271 0.000 0.990 222 G CA 0.352 45.544 45.100 0.154 0.000 0.646 222 G HN 0.629 nan 8.290 nan 0.000 0.517 223 S N -0.945 114.841 115.700 0.143 0.000 2.607 223 S HA 0.766 5.274 4.470 0.063 0.000 0.273 223 S C -0.269 174.111 174.600 -0.368 0.000 1.148 223 S CA -0.985 57.205 58.200 -0.016 0.000 0.833 223 S CB 1.867 65.071 63.200 0.006 0.000 1.130 223 S HN 0.708 nan 8.310 nan 0.000 0.470 224 I N 2.054 122.332 120.570 -0.486 0.000 2.533 224 I HA 0.215 4.423 4.170 0.063 0.000 0.284 224 I C -0.508 175.382 176.117 -0.379 0.000 1.109 224 I CA -0.437 60.512 61.300 -0.585 0.000 1.412 224 I CB 0.722 38.413 38.000 -0.516 0.000 1.396 224 I HN 0.378 nan 8.210 nan 0.000 0.543 225 V N 6.593 126.299 119.914 -0.346 0.000 2.472 225 V HA 0.248 4.405 4.120 0.063 0.000 0.290 225 V C -0.379 175.561 176.094 -0.256 0.000 1.037 225 V CA -0.639 61.560 62.300 -0.168 0.000 0.908 225 V CB 1.278 33.059 31.823 -0.070 0.000 0.985 225 V HN 0.575 nan 8.190 nan 0.000 0.454 226 H N 4.418 123.483 119.070 -0.009 0.000 2.457 226 H HA 0.766 5.354 4.556 0.054 0.000 0.335 226 H C -0.016 175.342 175.328 0.049 0.000 1.115 226 H CA -0.490 55.584 56.048 0.042 0.000 1.219 226 H CB 1.416 31.179 29.762 0.001 0.000 1.471 226 H HN 0.710 nan 8.280 nan 0.000 0.491 227 I N -1.773 118.897 120.570 0.167 0.000 3.145 227 I HA 0.526 4.733 4.170 0.063 0.000 0.313 227 I C -0.713 175.477 176.117 0.122 0.000 1.122 227 I CA -1.261 60.109 61.300 0.117 0.000 0.987 227 I CB 2.434 40.483 38.000 0.082 0.000 1.236 227 I HN 0.271 nan 8.210 nan 0.000 0.453 228 D N 2.093 122.555 120.400 0.104 0.000 2.339 228 D HA 0.139 4.817 4.640 0.063 0.000 0.245 228 D C -0.173 176.196 176.300 0.114 0.000 1.115 228 D CA 0.113 54.179 54.000 0.109 0.000 0.917 228 D CB 1.320 42.183 40.800 0.105 0.000 1.192 228 D HN 0.568 nan 8.370 nan 0.000 0.428 229 T N 3.712 118.337 114.554 0.118 0.000 2.822 229 T HA 0.082 4.470 4.350 0.063 0.000 0.288 229 T C -1.921 172.876 174.700 0.161 0.000 0.991 229 T CA -0.688 61.468 62.100 0.093 0.000 1.176 229 T CB 0.197 69.062 68.868 -0.005 0.000 0.951 229 T HN 0.234 nan 8.240 nan 0.000 0.526 230 P HA 0.310 nan 4.420 nan 0.000 0.275 230 P C -0.583 176.844 177.300 0.212 0.000 1.228 230 P CA -0.681 62.505 63.100 0.142 0.000 0.786 230 P CB 0.804 32.561 31.700 0.094 0.000 0.927 231 K N 1.217 121.732 120.400 0.192 0.000 2.267 231 K HA 0.545 4.902 4.320 0.063 0.000 0.282 231 K C -0.051 176.633 176.600 0.140 0.000 1.078 231 K CA 0.049 56.455 56.287 0.198 0.000 0.903 231 K CB 0.212 32.780 32.500 0.113 0.000 1.111 231 K HN 0.506 nan 8.250 nan 0.000 0.475 232 T N 1.513 116.158 114.554 0.151 0.000 2.830 232 T HA 0.234 4.622 4.350 0.063 0.000 0.322 232 T C 0.634 175.407 174.700 0.122 0.000 1.501 232 T CA -0.843 61.322 62.100 0.108 0.000 1.036 232 T CB 0.439 69.357 68.868 0.082 0.000 1.379 232 T HN 0.471 nan 8.240 nan 0.000 0.493 233 I N 1.090 121.714 120.570 0.089 0.000 3.111 233 I HA 0.444 4.651 4.170 0.063 0.000 0.272 233 I C 1.329 177.497 176.117 0.085 0.000 1.268 233 I CA 0.330 61.693 61.300 0.104 0.000 1.467 233 I CB -0.308 37.684 38.000 -0.014 0.000 1.087 233 I HN 0.527 nan 8.210 nan 0.000 0.467 234 A N 3.343 126.203 122.820 0.067 0.000 3.026 234 A HA 0.038 4.396 4.320 0.063 0.000 0.272 234 A C 1.393 179.034 177.584 0.094 0.000 1.782 234 A CA 0.002 52.083 52.037 0.073 0.000 1.451 234 A CB -0.927 18.110 19.000 0.061 0.000 1.081 234 A HN 0.637 nan 8.150 nan 0.000 0.611 235 D N 1.081 121.549 120.400 0.113 0.000 2.354 235 D HA -0.142 4.536 4.640 0.063 0.000 0.216 235 D C 1.083 177.442 176.300 0.098 0.000 0.970 235 D CA 1.290 55.356 54.000 0.110 0.000 0.905 235 D CB 0.004 40.877 40.800 0.121 0.000 0.903 235 D HN 0.450 nan 8.370 nan 0.000 0.508 236 G N -0.363 108.499 108.800 0.104 0.000 3.088 236 G HA2 0.368 4.366 3.960 0.063 0.000 0.217 236 G HA3 0.368 4.366 3.960 0.063 0.000 0.217 236 G C 0.953 175.915 174.900 0.103 0.000 1.159 236 G CA 0.240 45.407 45.100 0.112 0.000 0.760 236 G HN 0.432 nan 8.290 nan 0.000 0.550 237 A N -0.189 122.680 122.820 0.081 0.000 2.594 237 A HA 0.420 4.778 4.320 0.063 0.000 0.292 237 A C 0.937 178.545 177.584 0.040 0.000 1.026 237 A CA -0.258 51.811 52.037 0.053 0.000 0.983 237 A CB 0.186 19.218 19.000 0.054 0.000 1.233 237 A HN 0.242 nan 8.150 nan 0.000 0.519 238 Q N 1.237 121.065 119.800 0.047 0.000 2.228 238 Q HA 0.063 4.441 4.340 0.063 0.000 0.211 238 Q C 0.117 176.129 176.000 0.021 0.000 0.890 238 Q CA 0.114 55.938 55.803 0.034 0.000 0.953 238 Q CB 0.070 28.819 28.738 0.017 0.000 1.053 238 Q HN 0.737 nan 8.270 nan 0.000 0.471 239 T N -1.797 112.762 114.554 0.009 0.000 2.932 239 T HA -0.011 4.376 4.350 0.063 0.000 0.312 239 T C 0.905 175.586 174.700 -0.032 0.000 1.071 239 T CA -0.115 61.973 62.100 -0.020 0.000 1.128 239 T CB 1.010 69.814 68.868 -0.107 0.000 0.984 239 T HN 0.252 nan 8.240 nan 0.000 0.549 240 Q N 0.911 120.683 119.800 -0.046 0.000 2.398 240 Q HA 0.109 4.487 4.340 0.063 0.000 0.204 240 Q C 0.051 176.093 176.000 0.069 0.000 0.932 240 Q CA 0.591 56.417 55.803 0.039 0.000 0.916 240 Q CB 0.029 28.845 28.738 0.129 0.000 1.024 240 Q HN 1.014 nan 8.270 nan 0.000 0.504 241 H N -3.747 115.312 119.070 -0.019 0.000 2.969 241 H HA 0.355 4.941 4.556 0.051 0.000 0.304 241 H C -1.331 173.947 175.328 -0.084 0.000 1.400 241 H CA -0.947 55.021 56.048 -0.133 0.000 1.182 241 H CB 0.068 29.640 29.762 -0.316 0.000 1.865 241 H HN -0.146 nan 8.280 nan 0.000 0.512 242 L N 1.138 122.371 121.223 0.017 0.000 2.466 242 L HA 0.489 4.867 4.340 0.063 0.000 0.257 242 L C 1.364 178.378 176.870 0.240 0.000 1.189 242 L CA -0.030 54.830 54.840 0.033 0.000 0.813 242 L CB 0.552 42.639 42.059 0.047 0.000 1.118 242 L HN 0.945 nan 8.230 nan 0.000 0.471 243 G N 0.096 109.072 108.800 0.292 0.000 2.572 243 G HA2 0.063 4.061 3.960 0.063 0.000 0.261 243 G HA3 0.063 4.061 3.960 0.063 0.000 0.261 243 G C 0.543 175.653 174.900 0.350 0.000 1.197 243 G CA -0.504 44.860 45.100 0.440 0.000 0.870 243 G HN 0.744 nan 8.290 nan 0.000 0.548 244 N N -0.225 118.656 118.700 0.302 0.000 2.135 244 N HA -0.116 4.662 4.740 0.063 0.000 0.186 244 N C 1.828 177.440 175.510 0.170 0.000 1.027 244 N CA 1.223 54.390 53.050 0.195 0.000 0.849 244 N CB -0.297 38.228 38.487 0.062 0.000 1.002 244 N HN 0.635 nan 8.380 nan 0.000 0.425 245 Y N 1.831 122.226 120.300 0.159 0.000 2.114 245 Y HA -0.204 4.366 4.550 0.035 0.000 0.284 245 Y C 3.038 179.016 175.900 0.130 0.000 1.143 245 Y CA 1.912 60.079 58.100 0.112 0.000 1.135 245 Y CB -0.958 37.548 38.460 0.077 0.000 0.980 245 Y HN 0.206 nan 8.280 nan 0.000 0.499 246 T N -1.944 112.823 114.554 0.354 0.000 2.720 246 T HA -0.295 4.093 4.350 0.063 0.000 0.268 246 T C 1.788 176.634 174.700 0.243 0.000 1.037 246 T CA 1.428 63.684 62.100 0.261 0.000 1.144 246 T CB -1.086 67.928 68.868 0.244 0.000 0.864 246 T HN 0.293 nan 8.240 nan 0.000 0.444 247 F N 2.467 122.491 119.950 0.125 0.000 2.171 247 F HA 0.033 4.594 4.527 0.057 0.000 0.300 247 F C 2.490 178.340 175.800 0.084 0.000 1.090 247 F CA 0.980 59.040 58.000 0.099 0.000 1.293 247 F CB -0.671 38.379 39.000 0.083 0.000 1.013 247 F HN 0.152 nan 8.300 nan 0.000 0.486 248 S N 0.747 116.438 115.700 -0.014 0.000 2.400 248 S HA -0.165 4.343 4.470 0.063 0.000 0.232 248 S C 2.134 176.657 174.600 -0.128 0.000 1.025 248 S CA 1.683 59.805 58.200 -0.131 0.000 0.993 248 S CB -0.418 62.766 63.200 -0.027 0.000 0.808 248 S HN 0.432 nan 8.310 nan 0.000 0.478 249 I N 0.773 121.325 120.570 -0.030 0.000 2.339 249 I HA -0.042 4.166 4.170 0.063 0.000 0.245 249 I C 1.949 178.053 176.117 -0.022 0.000 1.096 249 I CA 0.821 62.118 61.300 -0.004 0.000 1.408 249 I CB -0.317 37.718 38.000 0.058 0.000 1.092 249 I HN 0.202 nan 8.210 nan 0.000 0.423 250 I N 1.208 121.774 120.570 -0.006 0.000 2.264 250 I HA -0.341 3.866 4.170 0.063 0.000 0.248 250 I C 2.604 178.748 176.117 0.045 0.000 1.111 250 I CA 1.515 62.841 61.300 0.044 0.000 1.382 250 I CB -0.389 37.689 38.000 0.130 0.000 1.060 250 I HN 0.226 nan 8.210 nan 0.000 0.418 251 K N 1.085 121.350 120.400 -0.224 0.000 2.147 251 K HA -0.190 4.167 4.320 0.063 0.000 0.205 251 K C 1.689 178.195 176.600 -0.157 0.000 1.049 251 K CA 1.584 57.666 56.287 -0.342 0.000 0.936 251 K CB 0.113 32.149 32.500 -0.773 0.000 0.722 251 K HN 0.425 nan 8.250 nan 0.000 0.446 252 E N -0.759 119.380 120.200 -0.101 0.000 2.340 252 E HA 0.024 4.411 4.350 0.063 0.000 0.198 252 E C 0.919 177.513 176.600 -0.009 0.000 0.961 252 E CA 0.321 56.687 56.400 -0.058 0.000 0.905 252 E CB 0.586 30.247 29.700 -0.064 0.000 0.884 252 E HN 0.156 nan 8.360 nan 0.000 0.491 253 K N 0.737 121.142 120.400 0.009 0.000 2.387 253 K HA 0.225 4.583 4.320 0.063 0.000 0.203 253 K C -0.362 176.244 176.600 0.010 0.000 1.030 253 K CA -0.023 56.269 56.287 0.008 0.000 1.099 253 K CB 1.839 34.343 32.500 0.007 0.000 0.863 253 K HN -0.137 nan 8.250 nan 0.000 0.529 254 V N 1.745 121.694 119.914 0.059 0.000 2.513 254 V HA 0.089 4.247 4.120 0.063 0.000 0.299 254 V C 0.458 176.578 176.094 0.043 0.000 1.035 254 V CA -0.473 61.825 62.300 -0.004 0.000 0.889 254 V CB 1.823 33.618 31.823 -0.046 0.000 0.988 254 V HN 0.149 nan 8.190 nan 0.000 0.440 255 D N 1.750 122.081 120.400 -0.115 0.000 2.271 255 D HA 0.106 4.783 4.640 0.063 0.000 0.206 255 D C 0.095 176.383 176.300 -0.021 0.000 0.967 255 D CA 0.921 54.897 54.000 -0.039 0.000 0.867 255 D CB 0.767 41.449 40.800 -0.196 0.000 0.960 255 D HN 0.612 nan 8.370 nan 0.000 0.509 256 D N -0.798 119.446 120.400 -0.260 0.000 2.728 256 D HA 0.206 4.883 4.640 0.063 0.000 0.249 256 D C -1.793 174.284 176.300 -0.371 0.000 1.225 256 D CA -0.536 53.288 54.000 -0.294 0.000 0.748 256 D CB 1.647 42.529 40.800 0.137 0.000 1.326 256 D HN -0.305 nan 8.370 nan 0.000 0.426 257 I N 2.644 122.992 120.570 -0.370 0.000 2.418 257 I HA 0.435 4.642 4.170 0.063 0.000 0.287 257 I C -0.192 175.872 176.117 -0.088 0.000 1.008 257 I CA -0.481 60.691 61.300 -0.213 0.000 1.104 257 I CB 1.003 38.889 38.000 -0.189 0.000 1.264 257 I HN 0.356 nan 8.210 nan 0.000 0.438 258 L N 5.080 126.268 121.223 -0.059 0.000 2.304 258 L HA 0.790 5.167 4.340 0.063 0.000 0.268 258 L C 0.416 177.280 176.870 -0.009 0.000 1.010 258 L CA -0.612 54.203 54.840 -0.042 0.000 0.813 258 L CB 2.072 44.093 42.059 -0.063 0.000 1.315 258 L HN 0.669 nan 8.230 nan 0.000 0.445 259 T N -1.313 113.236 114.554 -0.008 0.000 2.906 259 T HA 0.814 5.202 4.350 0.063 0.000 0.295 259 T C -0.695 174.002 174.700 -0.005 0.000 1.061 259 T CA -0.762 61.340 62.100 0.003 0.000 1.000 259 T CB 1.945 70.817 68.868 0.007 0.000 1.103 259 T HN 0.629 nan 8.240 nan 0.000 0.486 260 V N -1.153 118.761 119.914 -0.001 0.000 3.049 260 V HA 0.909 5.067 4.120 0.063 0.000 0.309 260 V C 0.032 176.121 176.094 -0.008 0.000 1.148 260 V CA -0.886 61.406 62.300 -0.013 0.000 0.990 260 V CB 1.420 33.233 31.823 -0.016 0.000 1.039 260 V HN 1.360 nan 8.190 nan 0.000 0.430 261 S N 0.385 116.075 115.700 -0.017 0.000 2.632 261 S HA 0.350 4.857 4.470 0.063 0.000 0.267 261 S C 0.442 175.031 174.600 -0.018 0.000 1.276 261 S CA 0.063 58.255 58.200 -0.012 0.000 0.998 261 S CB 1.181 64.372 63.200 -0.016 0.000 0.953 261 S HN 0.799 nan 8.310 nan 0.000 0.547 262 D N 0.603 120.994 120.400 -0.015 0.000 2.178 262 D HA -0.086 4.592 4.640 0.063 0.000 0.201 262 D C 1.695 177.961 176.300 -0.057 0.000 0.980 262 D CA 1.340 55.318 54.000 -0.038 0.000 0.842 262 D CB -0.253 40.534 40.800 -0.021 0.000 0.948 262 D HN 0.845 nan 8.370 nan 0.000 0.472 263 E N 0.567 120.745 120.200 -0.036 0.000 2.051 263 E HA -0.192 4.195 4.350 0.063 0.000 0.192 263 E C 1.667 178.240 176.600 -0.045 0.000 0.991 263 E CA 0.970 57.348 56.400 -0.036 0.000 0.799 263 E CB 0.126 29.812 29.700 -0.025 0.000 0.748 263 E HN 0.310 nan 8.360 nan 0.000 0.449 264 E N 0.200 120.372 120.200 -0.046 0.000 2.150 264 E HA -0.161 4.227 4.350 0.063 0.000 0.193 264 E C 2.221 178.794 176.600 -0.045 0.000 0.985 264 E CA 0.718 57.084 56.400 -0.056 0.000 0.814 264 E CB 0.022 29.684 29.700 -0.064 0.000 0.752 264 E HN 0.326 nan 8.360 nan 0.000 0.466 265 L N 0.592 121.791 121.223 -0.040 0.000 2.017 265 L HA -0.187 4.191 4.340 0.063 0.000 0.208 265 L C 2.437 179.285 176.870 -0.036 0.000 1.073 265 L CA 1.005 55.829 54.840 -0.026 0.000 0.745 265 L CB -0.367 41.660 42.059 -0.053 0.000 0.894 265 L HN 0.188 nan 8.230 nan 0.000 0.432 266 I N -0.065 120.450 120.570 -0.091 0.000 2.226 266 I HA -0.319 3.888 4.170 0.063 0.000 0.245 266 I C 2.076 178.190 176.117 -0.004 0.000 1.100 266 I CA 1.541 62.788 61.300 -0.088 0.000 1.374 266 I CB -0.297 37.643 38.000 -0.100 0.000 1.057 266 I HN 0.283 nan 8.210 nan 0.000 0.413 267 D N -0.085 120.312 120.400 -0.005 0.000 2.144 267 D HA -0.218 4.460 4.640 0.063 0.000 0.199 267 D C 2.291 178.632 176.300 0.069 0.000 0.984 267 D CA 1.011 55.021 54.000 0.018 0.000 0.834 267 D CB -0.011 40.777 40.800 -0.020 0.000 0.955 267 D HN 0.378 nan 8.370 nan 0.000 0.465 268 C N -0.238 119.096 119.300 0.058 0.000 2.440 268 C HA 0.034 4.531 4.460 0.063 0.000 0.278 268 C C 2.606 177.729 174.990 0.221 0.000 1.295 268 C CA 0.364 59.449 59.018 0.112 0.000 1.738 268 C CB -1.394 26.409 27.740 0.105 0.000 1.987 268 C HN 0.486 nan 8.230 nan 0.000 0.492 269 L N 0.852 122.209 121.223 0.224 0.000 2.046 269 L HA -0.136 4.242 4.340 0.063 0.000 0.208 269 L C 2.604 179.628 176.870 0.256 0.000 1.077 269 L CA 1.869 56.892 54.840 0.305 0.000 0.747 269 L CB -0.543 41.649 42.059 0.223 0.000 0.896 269 L HN 0.329 nan 8.230 nan 0.000 0.432 270 K N -0.837 119.657 120.400 0.157 0.000 2.097 270 K HA -0.184 4.174 4.320 0.063 0.000 0.205 270 K C 1.943 178.616 176.600 0.121 0.000 1.050 270 K CA 1.623 57.970 56.287 0.101 0.000 0.938 270 K CB -0.323 32.215 32.500 0.063 0.000 0.718 270 K HN 0.257 nan 8.250 nan 0.000 0.442 271 F N 0.639 120.604 119.950 0.025 0.000 2.102 271 F HA -0.237 4.328 4.527 0.062 0.000 0.298 271 F C 1.823 177.619 175.800 -0.006 0.000 1.105 271 F CA 1.426 59.421 58.000 -0.010 0.000 1.239 271 F CB -0.237 38.743 39.000 -0.033 0.000 0.991 271 F HN -0.036 nan 8.300 nan 0.000 0.474 272 Y N 0.348 120.676 120.300 0.046 0.000 2.181 272 Y HA -0.151 4.437 4.550 0.062 0.000 0.288 272 Y C 2.603 178.407 175.900 -0.160 0.000 1.146 272 Y CA 1.146 59.170 58.100 -0.128 0.000 1.164 272 Y CB -1.407 37.049 38.460 -0.008 0.000 0.982 272 Y HN 0.166 nan 8.280 nan 0.000 0.515 273 A N -0.245 122.655 122.820 0.132 0.000 1.841 273 A HA -0.072 4.286 4.320 0.063 0.000 0.214 273 A C 2.483 180.051 177.584 -0.027 0.000 1.195 273 A CA 1.961 54.053 52.037 0.091 0.000 0.611 273 A CB -1.336 17.752 19.000 0.146 0.000 0.835 273 A HN 0.373 nan 8.150 nan 0.000 0.443 274 A N -0.706 122.068 122.820 -0.077 0.000 1.858 274 A HA -0.132 4.226 4.320 0.063 0.000 0.216 274 A C 2.225 179.681 177.584 -0.213 0.000 1.190 274 A CA 1.686 53.651 52.037 -0.119 0.000 0.617 274 A CB -0.366 18.579 19.000 -0.092 0.000 0.827 274 A HN 0.382 nan 8.150 nan 0.000 0.443 275 R N -1.251 118.987 120.500 -0.437 0.000 2.156 275 R HA 0.265 4.643 4.340 0.063 0.000 0.207 275 R C 1.581 177.640 176.300 -0.402 0.000 1.040 275 R CA 0.996 56.791 56.100 -0.508 0.000 1.013 275 R CB -0.476 29.253 30.300 -0.951 0.000 0.931 275 R HN 0.593 nan 8.270 nan 0.000 0.465 276 M N 0.372 119.736 119.600 -0.394 0.000 2.333 276 M HA 0.158 4.675 4.480 0.063 0.000 0.257 276 M C -0.408 175.812 176.300 -0.134 0.000 1.078 276 M CA -0.099 55.047 55.300 -0.257 0.000 1.005 276 M CB 0.455 32.877 32.600 -0.298 0.000 1.444 276 M HN -0.238 nan 8.290 nan 0.000 0.496 277 K N 1.601 121.941 120.400 -0.100 0.000 3.035 277 K HA -0.147 4.210 4.320 0.063 0.000 0.262 277 K C -0.681 175.926 176.600 0.012 0.000 1.024 277 K CA 0.763 57.032 56.287 -0.030 0.000 0.748 277 K CB -2.206 30.279 32.500 -0.026 0.000 1.247 277 K HN 0.732 nan 8.250 nan 0.000 0.482 278 I N -4.665 115.903 120.570 -0.004 0.000 2.730 278 I HA 0.592 4.800 4.170 0.063 0.000 0.298 278 I C -0.158 175.947 176.117 -0.021 0.000 1.089 278 I CA -1.620 59.665 61.300 -0.025 0.000 1.041 278 I CB 2.285 40.173 38.000 -0.187 0.000 1.235 278 I HN -0.255 nan 8.210 nan 0.000 0.423 279 V N 5.352 125.227 119.914 -0.065 0.000 2.406 279 V HA 0.385 4.542 4.120 0.063 0.000 0.272 279 V C 0.063 176.029 176.094 -0.213 0.000 1.043 279 V CA -0.335 61.871 62.300 -0.156 0.000 0.915 279 V CB 1.344 32.974 31.823 -0.320 0.000 0.988 279 V HN 0.532 nan 8.190 nan 0.000 0.466 280 V N 5.554 125.401 119.914 -0.113 0.000 2.588 280 V HA 0.390 4.548 4.120 0.063 0.000 0.304 280 V C 0.097 176.212 176.094 0.035 0.000 1.042 280 V CA -0.903 61.334 62.300 -0.105 0.000 0.877 280 V CB 2.047 33.767 31.823 -0.172 0.000 0.996 280 V HN 1.011 nan 8.190 nan 0.000 0.425 281 E N 5.248 125.460 120.200 0.021 0.000 2.373 281 E HA 0.249 4.637 4.350 0.063 0.000 0.263 281 E C -2.103 174.573 176.600 0.125 0.000 1.073 281 E CA -1.505 54.954 56.400 0.098 0.000 0.894 281 E CB 0.670 30.418 29.700 0.080 0.000 1.008 281 E HN 0.318 nan 8.360 nan 0.000 0.420 282 P HA -0.245 nan 4.420 nan 0.000 0.217 282 P C 1.067 178.413 177.300 0.078 0.000 1.158 282 P CA 1.856 64.982 63.100 0.043 0.000 0.887 282 P CB -0.046 31.627 31.700 -0.046 0.000 0.792 283 T N -1.460 113.152 114.554 0.096 0.000 2.833 283 T HA -0.083 4.304 4.350 0.063 0.000 0.269 283 T C 1.918 176.694 174.700 0.126 0.000 1.054 283 T CA 1.613 63.778 62.100 0.107 0.000 1.135 283 T CB -1.211 67.729 68.868 0.120 0.000 0.869 283 T HN 0.237 nan 8.240 nan 0.000 0.466 284 G N -0.347 108.529 108.800 0.126 0.000 2.679 284 G HA2 -0.104 3.893 3.960 0.063 0.000 0.212 284 G HA3 -0.104 3.893 3.960 0.063 0.000 0.212 284 G C 1.381 176.396 174.900 0.190 0.000 1.137 284 G CA 0.325 45.499 45.100 0.124 0.000 0.787 284 G HN 0.528 nan 8.290 nan 0.000 0.534 285 C N 0.202 119.635 119.300 0.222 0.000 2.697 285 C HA 0.351 4.848 4.460 0.063 0.000 0.267 285 C C 2.593 177.728 174.990 0.241 0.000 1.278 285 C CA -0.454 58.758 59.018 0.323 0.000 1.708 285 C CB -0.927 26.976 27.740 0.271 0.000 1.860 285 C HN 0.437 nan 8.230 nan 0.000 0.589 286 L N 1.680 123.009 121.223 0.176 0.000 1.994 286 L HA -0.173 4.205 4.340 0.063 0.000 0.208 286 L C 2.817 179.787 176.870 0.166 0.000 1.071 286 L CA 2.214 57.135 54.840 0.136 0.000 0.745 286 L CB -0.809 41.316 42.059 0.110 0.000 0.892 286 L HN 0.463 nan 8.230 nan 0.000 0.431 287 S N -0.154 115.676 115.700 0.217 0.000 2.359 287 S HA -0.279 4.228 4.470 0.063 0.000 0.223 287 S C 1.987 176.720 174.600 0.222 0.000 1.039 287 S CA 1.444 59.810 58.200 0.277 0.000 1.042 287 S CB -1.057 62.313 63.200 0.284 0.000 0.915 287 S HN 0.324 nan 8.310 nan 0.000 0.439 288 F N 3.104 123.104 119.950 0.083 0.000 2.186 288 F HA 0.260 4.824 4.527 0.062 0.000 0.299 288 F C 2.589 178.337 175.800 -0.086 0.000 1.090 288 F CA 0.220 58.207 58.000 -0.022 0.000 1.307 288 F CB -1.083 37.986 39.000 0.116 0.000 1.019 288 F HN 0.291 nan 8.300 nan 0.000 0.489 289 A N 0.326 123.112 122.820 -0.057 0.000 1.908 289 A HA -0.110 4.248 4.320 0.063 0.000 0.218 289 A C 2.462 179.922 177.584 -0.207 0.000 1.181 289 A CA 2.046 53.976 52.037 -0.179 0.000 0.627 289 A CB -1.521 17.451 19.000 -0.047 0.000 0.818 289 A HN 0.446 nan 8.150 nan 0.000 0.445 290 A N -0.242 122.517 122.820 -0.101 0.000 1.873 290 A HA 0.195 4.553 4.320 0.063 0.000 0.215 290 A C 2.537 180.009 177.584 -0.185 0.000 1.186 290 A CA 2.060 54.062 52.037 -0.059 0.000 0.616 290 A CB -1.114 17.962 19.000 0.128 0.000 0.823 290 A HN 1.117 nan 8.150 nan 0.000 0.442 291 A N -0.005 122.527 122.820 -0.480 0.000 1.908 291 A HA -0.214 4.144 4.320 0.063 0.000 0.218 291 A C 2.251 179.602 177.584 -0.388 0.000 1.181 291 A CA 1.616 53.185 52.037 -0.781 0.000 0.627 291 A CB -0.524 17.824 19.000 -1.086 0.000 0.818 291 A HN 0.528 nan 8.150 nan 0.000 0.445 292 R N -0.611 119.606 120.500 -0.472 0.000 2.081 292 R HA -0.091 4.287 4.340 0.063 0.000 0.235 292 R C 2.410 178.449 176.300 -0.435 0.000 1.131 292 R CA 1.272 57.063 56.100 -0.516 0.000 0.960 292 R CB -0.741 29.191 30.300 -0.613 0.000 0.856 292 R HN 0.516 nan 8.270 nan 0.000 0.436 293 A N 1.870 124.501 122.820 -0.315 0.000 2.076 293 A HA -0.137 4.221 4.320 0.063 0.000 0.220 293 A C 1.849 179.310 177.584 -0.204 0.000 1.160 293 A CA 1.511 53.412 52.037 -0.226 0.000 0.653 293 A CB -0.374 18.530 19.000 -0.160 0.000 0.801 293 A HN 0.477 nan 8.150 nan 0.000 0.455 294 M N -1.391 118.081 119.600 -0.212 0.000 2.876 294 M HA 0.311 4.829 4.480 0.063 0.000 0.367 294 M C 0.749 176.932 176.300 -0.196 0.000 1.242 294 M CA -0.060 55.145 55.300 -0.158 0.000 0.889 294 M CB 0.389 32.937 32.600 -0.086 0.000 1.353 294 M HN 0.227 nan 8.290 nan 0.000 0.511 295 K N -0.240 119.935 120.400 -0.374 0.000 2.113 295 K HA -0.145 4.213 4.320 0.063 0.000 0.208 295 K C 0.946 177.385 176.600 -0.269 0.000 1.047 295 K CA 1.799 57.766 56.287 -0.534 0.000 0.928 295 K CB -0.491 31.452 32.500 -0.929 0.000 0.716 295 K HN 0.362 nan 8.250 nan 0.000 0.446 296 E N 1.626 121.707 120.200 -0.199 0.000 2.130 296 E HA -0.226 4.162 4.350 0.063 0.000 0.196 296 E C 1.877 178.446 176.600 -0.052 0.000 0.998 296 E CA 1.453 57.786 56.400 -0.112 0.000 0.806 296 E CB -0.197 29.448 29.700 -0.092 0.000 0.738 296 E HN 0.567 nan 8.360 nan 0.000 0.459 297 K N 0.805 121.185 120.400 -0.033 0.000 2.296 297 K HA -0.019 4.338 4.320 0.063 0.000 0.200 297 K C 1.733 178.379 176.600 0.076 0.000 1.048 297 K CA 0.346 56.650 56.287 0.028 0.000 0.966 297 K CB 0.110 32.636 32.500 0.043 0.000 0.754 297 K HN 0.112 nan 8.250 nan 0.000 0.466 298 L N 1.089 122.357 121.223 0.076 0.000 2.592 298 L HA 0.161 4.539 4.340 0.063 0.000 0.227 298 L C 0.617 177.562 176.870 0.125 0.000 1.127 298 L CA -0.254 54.676 54.840 0.149 0.000 0.884 298 L CB -0.125 42.074 42.059 0.233 0.000 1.065 298 L HN 0.018 nan 8.230 nan 0.000 0.457 299 K N 1.848 122.288 120.400 0.066 0.000 2.484 299 K HA -0.081 4.276 4.320 0.063 0.000 0.280 299 K C 0.290 176.933 176.600 0.072 0.000 1.013 299 K CA 0.230 56.552 56.287 0.059 0.000 1.029 299 K CB 0.188 32.702 32.500 0.023 0.000 0.902 299 K HN 0.165 nan 8.250 nan 0.000 0.481 300 N N 2.444 121.190 118.700 0.077 0.000 2.727 300 N HA -0.197 4.581 4.740 0.063 0.000 0.249 300 N C -1.367 174.194 175.510 0.086 0.000 1.048 300 N CA 1.280 54.373 53.050 0.073 0.000 0.714 300 N CB -0.641 37.880 38.487 0.055 0.000 0.959 300 N HN 0.583 nan 8.380 nan 0.000 0.544 301 K N 0.056 120.521 120.400 0.109 0.000 2.409 301 K HA 0.514 4.872 4.320 0.063 0.000 0.252 301 K C -0.125 176.563 176.600 0.147 0.000 1.036 301 K CA -0.775 55.587 56.287 0.126 0.000 0.871 301 K CB 1.873 34.458 32.500 0.142 0.000 1.374 301 K HN -0.037 nan 8.250 nan 0.000 0.459 302 R N 1.267 121.871 120.500 0.173 0.000 2.310 302 R HA 0.425 4.803 4.340 0.063 0.000 0.324 302 R C -0.850 175.595 176.300 0.241 0.000 0.955 302 R CA -0.763 55.479 56.100 0.238 0.000 0.830 302 R CB 0.443 30.905 30.300 0.270 0.000 1.154 302 R HN 0.356 nan 8.270 nan 0.000 0.458 303 I N 1.016 121.718 120.570 0.220 0.000 2.441 303 I HA 0.367 4.574 4.170 0.063 0.000 0.295 303 I C 0.664 176.874 176.117 0.155 0.000 0.994 303 I CA -0.392 61.031 61.300 0.205 0.000 1.144 303 I CB 2.101 40.200 38.000 0.166 0.000 1.314 303 I HN 0.604 nan 8.210 nan 0.000 0.445 304 G N 6.279 115.169 108.800 0.150 0.000 2.372 304 G HA2 0.704 4.702 3.960 0.063 0.000 0.323 304 G HA3 0.704 4.702 3.960 0.063 0.000 0.323 304 G C -0.875 174.040 174.900 0.024 0.000 1.152 304 G CA -0.276 44.843 45.100 0.031 0.000 0.906 304 G HN 0.330 nan 8.290 nan 0.000 0.460 305 I N 3.592 124.074 120.570 -0.147 0.000 2.418 305 I HA 0.283 4.491 4.170 0.063 0.000 0.287 305 I C -0.455 175.658 176.117 -0.007 0.000 1.008 305 I CA -1.021 60.220 61.300 -0.098 0.000 1.104 305 I CB 1.678 39.420 38.000 -0.431 0.000 1.264 305 I HN 0.218 nan 8.210 nan 0.000 0.438 306 I N 6.851 127.454 120.570 0.055 0.000 2.352 306 I HA 0.280 4.488 4.170 0.063 0.000 0.290 306 I C 0.456 176.609 176.117 0.061 0.000 1.036 306 I CA -0.273 61.040 61.300 0.022 0.000 1.336 306 I CB 1.065 39.045 38.000 -0.033 0.000 1.407 306 I HN 0.343 nan 8.210 nan 0.000 0.497 307 I N 6.227 126.814 120.570 0.027 0.000 2.310 307 I HA 0.059 4.267 4.170 0.063 0.000 0.287 307 I C 1.538 177.648 176.117 -0.010 0.000 1.073 307 I CA -0.118 61.167 61.300 -0.025 0.000 1.216 307 I CB 0.998 38.885 38.000 -0.189 0.000 1.415 307 I HN 0.663 nan 8.210 nan 0.000 0.480 308 S N 3.908 119.642 115.700 0.058 0.000 2.382 308 S HA 0.045 4.553 4.470 0.063 0.000 0.228 308 S C 0.927 175.686 174.600 0.265 0.000 1.027 308 S CA 0.652 58.976 58.200 0.207 0.000 0.991 308 S CB 0.046 63.393 63.200 0.244 0.000 0.823 308 S HN 0.711 nan 8.310 nan 0.000 0.469 309 G N -1.814 107.049 108.800 0.106 0.000 2.576 309 G HA2 0.511 4.509 3.960 0.063 0.000 0.290 309 G HA3 0.511 4.509 3.960 0.063 0.000 0.290 309 G C -0.248 174.632 174.900 -0.033 0.000 1.442 309 G CA -0.276 44.855 45.100 0.052 0.000 0.792 309 G HN 0.619 nan 8.290 nan 0.000 0.491 310 G N -0.380 108.390 108.800 -0.049 0.000 4.299 310 G HA2 0.236 4.234 3.960 0.063 0.000 0.290 310 G HA3 0.236 4.234 3.960 0.063 0.000 0.290 310 G C -0.232 174.623 174.900 -0.076 0.000 1.019 310 G CA -0.326 44.717 45.100 -0.095 0.000 0.790 310 G HN 0.364 nan 8.290 nan 0.000 0.452 311 N N 1.363 120.048 118.700 -0.025 0.000 2.439 311 N HA 0.456 5.234 4.740 0.063 0.000 0.243 311 N C -0.668 174.847 175.510 0.009 0.000 1.088 311 N CA 0.208 53.249 53.050 -0.014 0.000 0.940 311 N CB 2.181 40.672 38.487 0.006 0.000 1.180 311 N HN -0.023 nan 8.380 nan 0.000 0.505 312 V N 0.900 120.807 119.914 -0.012 0.000 3.114 312 V HA 0.248 4.405 4.120 0.063 0.000 0.308 312 V C -0.472 175.642 176.094 0.033 0.000 1.168 312 V CA -1.043 61.285 62.300 0.047 0.000 1.015 312 V CB 2.800 34.678 31.823 0.091 0.000 1.050 312 V HN 0.370 nan 8.190 nan 0.000 0.433 313 D N 1.974 122.410 120.400 0.061 0.000 2.348 313 D HA 0.276 4.953 4.640 0.063 0.000 0.253 313 D C 1.190 177.529 176.300 0.065 0.000 1.161 313 D CA -0.290 53.731 54.000 0.035 0.000 0.876 313 D CB 1.465 42.276 40.800 0.018 0.000 1.160 313 D HN 0.250 nan 8.370 nan 0.000 0.459 314 I N 2.366 122.970 120.570 0.057 0.000 2.194 314 I HA -0.288 3.920 4.170 0.063 0.000 0.246 314 I C 1.875 178.057 176.117 0.108 0.000 1.093 314 I CA 1.473 62.840 61.300 0.112 0.000 1.355 314 I CB -0.691 37.353 38.000 0.073 0.000 1.046 314 I HN 0.392 nan 8.210 nan 0.000 0.413 315 E N 0.281 120.504 120.200 0.037 0.000 2.085 315 E HA -0.240 4.147 4.350 0.063 0.000 0.194 315 E C 2.315 178.889 176.600 -0.043 0.000 0.994 315 E CA 1.228 57.626 56.400 -0.003 0.000 0.801 315 E CB -0.297 29.385 29.700 -0.030 0.000 0.743 315 E HN 0.260 nan 8.360 nan 0.000 0.453 316 R N -0.490 119.966 120.500 -0.073 0.000 2.075 316 R HA -0.139 4.239 4.340 0.063 0.000 0.232 316 R C 2.142 178.244 176.300 -0.330 0.000 1.126 316 R CA 1.158 57.107 56.100 -0.252 0.000 0.963 316 R CB -0.699 29.491 30.300 -0.184 0.000 0.858 316 R HN 0.274 nan 8.270 nan 0.000 0.435 317 Y N 0.339 120.561 120.300 -0.131 0.000 2.181 317 Y HA -0.117 4.470 4.550 0.063 0.000 0.288 317 Y C 1.978 177.899 175.900 0.035 0.000 1.146 317 Y CA 1.520 59.648 58.100 0.046 0.000 1.164 317 Y CB -0.726 37.790 38.460 0.094 0.000 0.982 317 Y HN 0.163 nan 8.280 nan 0.000 0.515 318 A N -0.735 122.073 122.820 -0.019 0.000 1.902 318 A HA -0.276 4.081 4.320 0.063 0.000 0.217 318 A C 2.090 179.623 177.584 -0.084 0.000 1.181 318 A CA 2.034 54.020 52.037 -0.084 0.000 0.623 318 A CB -1.312 17.687 19.000 -0.001 0.000 0.818 318 A HN 0.712 nan 8.150 nan 0.000 0.443 319 H N -1.228 117.728 119.070 -0.191 0.000 2.353 319 H HA -0.125 4.468 4.556 0.062 0.000 0.300 319 H C 1.567 176.837 175.328 -0.097 0.000 1.090 319 H CA 2.067 58.003 56.048 -0.186 0.000 1.327 319 H CB -0.342 29.246 29.762 -0.290 0.000 1.383 319 H HN 0.414 nan 8.280 nan 0.000 0.508 320 F N 0.285 120.158 119.950 -0.127 0.000 2.134 320 F HA -0.097 4.467 4.527 0.062 0.000 0.299 320 F C 2.487 178.162 175.800 -0.208 0.000 1.097 320 F CA 0.847 58.742 58.000 -0.175 0.000 1.264 320 F CB -0.996 37.980 39.000 -0.040 0.000 1.001 320 F HN 0.158 nan 8.300 nan 0.000 0.479 321 L N -0.874 120.302 121.223 -0.079 0.000 2.265 321 L HA -0.203 4.174 4.340 0.063 0.000 0.215 321 L C 2.140 178.953 176.870 -0.095 0.000 1.117 321 L CA 1.071 55.826 54.840 -0.142 0.000 0.782 321 L CB -0.698 41.193 42.059 -0.280 0.000 0.914 321 L HN 0.063 nan 8.230 nan 0.000 0.441 322 S N -1.458 114.178 115.700 -0.106 0.000 2.522 322 S HA -0.010 4.497 4.470 0.063 0.000 0.227 322 S C 0.963 175.512 174.600 -0.086 0.000 0.986 322 S CA 0.166 58.314 58.200 -0.086 0.000 0.929 322 S CB -0.024 63.131 63.200 -0.074 0.000 0.769 322 S HN 0.321 nan 8.310 nan 0.000 0.529 323 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 323 Q HA 0.000 4.378 4.340 0.063 0.000 0.214 323 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 323 Q CB 0.000 28.703 28.738 -0.059 0.000 1.108 323 Q HN 0.000 nan 8.270 nan 0.000 0.481