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 1ah3_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHLVLYTGAK MPILGLGTWK SPPGKVTEAV KVAIDLGYRH IDCAHVYQNE DATA SEQUENCE NEVGLGLQEK LQGQVVKRED LFIVSKLWCT DHEKNLVKGA CQTTLRDLKL DATA SEQUENCE DYLDLYLIHW PTGFKPGKDP FPLDGDGNVV PDESDFVETW EAMEELVDEG DATA SEQUENCE LVKAIGVSNF NHLQVEKILN KPGLKYKPAV NQIEVHPYLT QEKLIEYCKS DATA SEQUENCE KGIVVTAYSP LGSPDRPWAK PEDPSLLEDP RIKAIAAKYN KTTAQVLIRF DATA SEQUENCE PMQRNLIVIP KSVTPERIAE NFQVFDFELS PEDMNTLLSY NRNWRVCALM DATA SEQUENCE SCASHKDYPF HEEY 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.711 174.600 0.185 0.000 1.055 2 S CA 0.000 58.303 58.200 0.171 0.000 1.107 2 S CB 0.000 63.257 63.200 0.095 0.000 0.593 3 H N -0.315 118.768 119.070 0.022 0.000 3.046 3 H HA 0.742 nan 4.556 nan 0.000 0.363 3 H C -1.973 173.323 175.328 -0.053 0.000 1.203 3 H CA -1.202 54.829 56.048 -0.028 0.000 1.169 3 H CB 2.815 32.552 29.762 -0.042 0.000 1.851 3 H HN -0.515 7.647 8.280 -0.196 0.000 0.546 4 L N 0.614 121.844 121.223 0.012 0.000 2.397 4 L HA 0.501 nan 4.340 nan 0.000 0.266 4 L C -1.200 175.716 176.870 0.077 0.000 1.040 4 L CA -1.104 53.718 54.840 -0.031 0.000 0.800 4 L CB 2.731 44.757 42.059 -0.055 0.000 1.324 4 L HN 0.411 8.646 8.230 0.009 0.000 0.469 5 V N -1.626 118.315 119.914 0.044 0.000 2.789 5 V HA 0.514 nan 4.120 nan 0.000 0.311 5 V C -0.978 175.139 176.094 0.038 0.000 1.073 5 V CA -1.239 61.103 62.300 0.069 0.000 0.921 5 V CB 2.531 34.407 31.823 0.089 0.000 1.009 5 V HN -0.144 8.050 8.190 0.008 0.000 0.426 6 L N 1.911 123.152 121.223 0.029 0.000 2.416 6 L HA 0.470 nan 4.340 nan 0.000 0.262 6 L C 1.415 178.317 176.870 0.055 0.000 1.093 6 L CA -1.225 53.642 54.840 0.046 0.000 0.801 6 L CB 1.285 43.351 42.059 0.012 0.000 1.191 6 L HN 0.404 8.646 8.230 0.020 0.000 0.459 7 Y N -0.461 119.860 120.300 0.036 0.000 2.651 7 Y HA -0.314 nan 4.550 nan 0.000 0.296 7 Y C -0.015 175.912 175.900 0.046 0.000 1.150 7 Y CA 2.219 60.340 58.100 0.036 0.000 1.348 7 Y CB -0.890 37.593 38.460 0.037 0.000 0.983 7 Y HN 0.589 9.080 8.280 0.352 0.000 0.555 8 T N -6.834 107.468 114.554 -0.421 0.000 3.054 8 T HA -0.017 nan 4.350 nan 0.000 0.259 8 T C 1.242 175.868 174.700 -0.124 0.000 1.092 8 T CA -0.234 61.657 62.100 -0.348 0.000 1.121 8 T CB 0.027 68.649 68.868 -0.410 0.000 0.912 8 T HN -0.391 7.538 8.240 -0.393 0.076 0.489 9 G N 1.985 110.744 108.800 -0.069 0.000 2.316 9 G HA2 -0.279 nan 3.960 nan 0.000 0.203 9 G HA3 -0.279 nan 3.960 nan 0.000 0.203 9 G C -1.234 173.660 174.900 -0.010 0.000 0.999 9 G CA -0.253 44.835 45.100 -0.020 0.000 0.649 9 G HN -0.110 7.979 8.290 -0.073 0.157 0.489 10 A N 1.978 124.790 122.820 -0.014 0.000 2.520 10 A HA -0.021 nan 4.320 nan 0.000 0.245 10 A C -1.043 176.556 177.584 0.024 0.000 1.072 10 A CA 0.401 52.458 52.037 0.033 0.000 0.761 10 A CB 0.598 19.666 19.000 0.113 0.000 1.004 10 A HN -0.617 7.445 8.150 -0.046 0.061 0.499 11 K N 4.410 124.792 120.400 -0.030 0.000 2.316 11 K HA 0.080 nan 4.320 nan 0.000 0.289 11 K C -0.959 175.509 176.600 -0.219 0.000 1.070 11 K CA 0.208 56.406 56.287 -0.149 0.000 0.928 11 K CB 0.401 32.601 32.500 -0.500 0.000 1.039 11 K HN 0.324 8.561 8.250 -0.021 0.000 0.480 12 M N 7.538 126.957 119.600 -0.303 0.000 2.063 12 M HA 0.360 nan 4.480 nan 0.000 0.348 12 M C -2.497 173.568 176.300 -0.390 0.000 1.180 12 M CA -2.566 52.276 55.300 -0.763 0.000 1.059 12 M CB 1.580 33.697 32.600 -0.806 0.000 1.544 12 M HN 0.501 8.618 8.290 -0.118 0.103 0.447 13 P HA -0.205 nan 4.420 nan 0.000 0.261 13 P C -0.574 176.756 177.300 0.050 0.000 1.173 13 P CA 0.543 63.642 63.100 -0.001 0.000 0.760 13 P CB 0.107 31.881 31.700 0.124 0.000 0.783 14 I N 3.515 124.163 120.570 0.131 0.000 2.676 14 I HA -0.242 nan 4.170 nan 0.000 0.259 14 I C -1.350 174.848 176.117 0.136 0.000 1.194 14 I CA 2.067 63.422 61.300 0.091 0.000 1.473 14 I CB 1.061 39.086 38.000 0.042 0.000 1.096 14 I HN 0.123 8.352 8.210 0.183 0.091 0.443 15 L N -3.281 118.082 121.223 0.234 0.000 2.346 15 L HA 0.555 nan 4.340 nan 0.000 0.276 15 L C -1.917 175.139 176.870 0.310 0.000 1.006 15 L CA -1.129 53.834 54.840 0.205 0.000 0.817 15 L CB 2.749 44.896 42.059 0.147 0.000 1.272 15 L HN -0.604 7.778 8.230 0.305 0.031 0.421 16 G N 3.230 112.166 108.800 0.227 0.000 2.680 16 G HA2 0.451 nan 3.960 nan 0.000 0.290 16 G HA3 0.451 nan 3.960 nan 0.000 0.290 16 G C -2.697 172.336 174.900 0.221 0.000 1.355 16 G CA -1.239 43.901 45.100 0.066 0.000 0.903 16 G HN 0.036 8.440 8.290 0.190 0.000 0.474 17 L N -0.571 120.738 121.223 0.143 0.000 2.307 17 L HA 0.348 nan 4.340 nan 0.000 0.282 17 L C -1.140 175.744 176.870 0.023 0.000 1.051 17 L CA -1.869 53.002 54.840 0.052 0.000 0.804 17 L CB 3.035 44.985 42.059 -0.182 0.000 1.197 17 L HN 0.221 8.497 8.230 0.076 0.000 0.431 18 G N 2.591 111.424 108.800 0.056 0.000 2.400 18 G HA2 0.411 nan 3.960 nan 0.000 0.301 18 G HA3 0.411 nan 3.960 nan 0.000 0.301 18 G C -1.146 173.793 174.900 0.065 0.000 1.154 18 G CA -0.520 44.633 45.100 0.088 0.000 0.852 18 G HN 0.077 8.312 8.290 0.066 0.095 0.511 19 T N -3.571 111.056 114.554 0.122 0.000 3.040 19 T HA 0.150 nan 4.350 nan 0.000 0.266 19 T C 0.110 174.802 174.700 -0.014 0.000 1.005 19 T CA -1.270 60.891 62.100 0.101 0.000 0.906 19 T CB 0.679 69.674 68.868 0.212 0.000 1.082 19 T HN -0.316 8.047 8.240 0.205 0.000 0.531 20 W N 2.962 123.943 121.300 -0.531 0.000 2.210 20 W HA -0.218 nan 4.660 nan 0.000 0.330 20 W C -0.663 175.621 176.519 -0.392 0.000 1.334 20 W CA 0.250 57.039 57.345 -0.927 0.000 1.227 20 W CB -0.285 28.519 29.460 -1.093 0.000 1.178 20 W HN -0.444 7.688 8.180 -0.080 0.000 0.560 21 K N -0.303 119.715 120.400 -0.637 0.000 3.547 21 K HA -0.461 nan 4.320 nan 0.000 0.309 21 K C -1.014 175.411 176.600 -0.291 0.000 1.324 21 K CA 1.419 57.357 56.287 -0.582 0.000 0.988 21 K CB -1.190 30.802 32.500 -0.847 0.000 1.261 21 K HN 0.109 8.143 8.250 -0.360 0.000 0.444 22 S N 2.478 118.069 115.700 -0.181 0.000 2.414 22 S HA 0.063 nan 4.470 nan 0.000 0.290 22 S C -1.258 173.305 174.600 -0.062 0.000 1.160 22 S CA -0.836 57.301 58.200 -0.104 0.000 1.069 22 S CB 0.250 63.414 63.200 -0.060 0.000 1.012 22 S HN -0.589 7.423 8.310 -0.168 0.197 0.510 23 P HA 0.214 nan 4.420 nan 0.000 0.268 23 P C -1.270 176.019 177.300 -0.019 0.000 1.205 23 P CA -1.153 61.922 63.100 -0.041 0.000 0.771 23 P CB -0.359 31.311 31.700 -0.051 0.000 0.858 24 P HA -0.262 nan 4.420 nan 0.000 0.217 24 P C 1.368 178.666 177.300 -0.004 0.000 1.162 24 P CA 3.113 66.216 63.100 0.005 0.000 0.901 24 P CB -0.111 31.594 31.700 0.009 0.000 0.793 25 G N -7.411 101.383 108.800 -0.010 0.000 2.708 25 G HA2 -0.125 nan 3.960 nan 0.000 0.210 25 G HA3 -0.125 nan 3.960 nan 0.000 0.210 25 G C 0.753 175.641 174.900 -0.019 0.000 1.141 25 G CA 0.861 45.953 45.100 -0.013 0.000 0.788 25 G HN 0.143 8.427 8.290 -0.009 0.000 0.531 26 K N -1.548 118.838 120.400 -0.024 0.000 2.436 26 K HA 0.265 nan 4.320 nan 0.000 0.198 26 K C 0.895 177.475 176.600 -0.034 0.000 1.174 26 K CA 0.634 56.902 56.287 -0.032 0.000 0.951 26 K CB 1.571 34.046 32.500 -0.040 0.000 1.040 26 K HN -0.292 7.755 8.250 -0.023 0.189 0.536 27 V N 1.355 121.253 119.914 -0.027 0.000 2.626 27 V HA -0.320 nan 4.120 nan 0.000 0.252 27 V C 1.200 177.278 176.094 -0.026 0.000 1.067 27 V CA 3.977 66.263 62.300 -0.025 0.000 1.081 27 V CB -0.327 31.494 31.823 -0.003 0.000 0.686 27 V HN 0.143 8.321 8.190 -0.021 0.000 0.468 28 T N 1.944 116.486 114.554 -0.021 0.000 2.777 28 T HA -0.277 nan 4.350 nan 0.000 0.266 28 T C 1.771 176.451 174.700 -0.033 0.000 1.040 28 T CA 5.226 67.313 62.100 -0.023 0.000 1.141 28 T CB -0.559 68.300 68.868 -0.016 0.000 0.868 28 T HN -0.129 8.089 8.240 -0.017 0.012 0.444 29 E N 1.687 121.866 120.200 -0.035 0.000 2.072 29 E HA -0.214 nan 4.350 nan 0.000 0.190 29 E C 1.424 177.989 176.600 -0.058 0.000 0.982 29 E CA 2.231 58.606 56.400 -0.041 0.000 0.803 29 E CB -0.676 29.003 29.700 -0.035 0.000 0.755 29 E HN -0.556 7.786 8.360 -0.031 0.000 0.453 30 A N -0.213 122.568 122.820 -0.066 0.000 1.892 30 A HA -0.322 nan 4.320 nan 0.000 0.218 30 A C 2.294 179.800 177.584 -0.130 0.000 1.188 30 A CA 3.433 55.413 52.037 -0.096 0.000 0.631 30 A CB -0.813 18.135 19.000 -0.088 0.000 0.822 30 A HN 0.005 8.122 8.150 -0.055 0.000 0.447 31 V N -1.330 118.525 119.914 -0.098 0.000 2.343 31 V HA -0.509 nan 4.120 nan 0.000 0.247 31 V C 2.222 178.259 176.094 -0.093 0.000 1.051 31 V CA 4.606 66.847 62.300 -0.098 0.000 1.036 31 V CB -0.954 30.837 31.823 -0.052 0.000 0.654 31 V HN 0.115 8.262 8.190 -0.072 0.000 0.451 32 K N -0.539 119.818 120.400 -0.071 0.000 2.025 32 K HA -0.329 nan 4.320 nan 0.000 0.207 32 K C 2.093 178.650 176.600 -0.072 0.000 1.049 32 K CA 3.664 59.916 56.287 -0.058 0.000 0.933 32 K CB -0.290 32.184 32.500 -0.043 0.000 0.714 32 K HN -0.508 7.620 8.250 -0.063 0.084 0.438 33 V N -0.417 119.445 119.914 -0.086 0.000 2.287 33 V HA -0.434 nan 4.120 nan 0.000 0.248 33 V C 1.817 177.832 176.094 -0.130 0.000 1.053 33 V CA 4.376 66.623 62.300 -0.089 0.000 1.027 33 V CB -0.974 30.798 31.823 -0.085 0.000 0.646 33 V HN 0.237 8.376 8.190 -0.085 0.000 0.447 34 A N -0.550 122.133 122.820 -0.227 0.000 1.865 34 A HA -0.373 nan 4.320 nan 0.000 0.217 34 A C 2.007 179.507 177.584 -0.141 0.000 1.191 34 A CA 3.455 55.260 52.037 -0.386 0.000 0.623 34 A CB -0.820 17.780 19.000 -0.667 0.000 0.826 34 A HN -0.145 7.870 8.150 -0.224 0.000 0.444 35 I N -2.316 118.202 120.570 -0.087 0.000 2.361 35 I HA -0.583 nan 4.170 nan 0.000 0.251 35 I C 1.986 178.080 176.117 -0.040 0.000 1.133 35 I CA 4.001 65.285 61.300 -0.026 0.000 1.413 35 I CB -0.467 37.523 38.000 -0.015 0.000 1.073 35 I HN -0.163 7.984 8.210 -0.106 0.000 0.424 36 D N 0.307 120.676 120.400 -0.053 0.000 2.144 36 D HA -0.211 nan 4.640 nan 0.000 0.200 36 D C 1.975 178.238 176.300 -0.062 0.000 0.978 36 D CA 2.889 56.863 54.000 -0.044 0.000 0.833 36 D CB -0.153 40.625 40.800 -0.036 0.000 0.961 36 D HN -0.145 8.110 8.370 -0.062 0.078 0.470 37 L N -3.840 117.320 121.223 -0.106 0.000 2.376 37 L HA -0.125 nan 4.340 nan 0.000 0.219 37 L C 0.970 177.615 176.870 -0.374 0.000 1.133 37 L CA 1.038 55.766 54.840 -0.188 0.000 0.816 37 L CB 0.551 42.486 42.059 -0.206 0.000 0.933 37 L HN -0.156 7.935 8.230 -0.099 0.080 0.449 38 G N -4.021 104.606 108.800 -0.289 0.000 2.192 38 G HA2 -0.317 nan 3.960 nan 0.000 0.193 38 G HA3 -0.317 nan 3.960 nan 0.000 0.193 38 G C -0.069 174.733 174.900 -0.163 0.000 0.999 38 G CA -0.760 44.226 45.100 -0.191 0.000 0.659 38 G HN -0.787 7.238 8.290 -0.164 0.167 0.503 39 Y N -0.303 119.738 120.300 -0.430 0.000 2.511 39 Y HA -0.193 nan 4.550 nan 0.000 0.332 39 Y C 0.183 176.115 175.900 0.054 0.000 1.177 39 Y CA 1.188 59.252 58.100 -0.061 0.000 1.422 39 Y CB 0.491 38.920 38.460 -0.051 0.000 1.271 39 Y HN -0.090 8.155 8.280 -0.058 0.000 0.550 40 R N 1.308 121.998 120.500 0.316 0.000 2.535 40 R HA 0.155 nan 4.340 nan 0.000 0.323 40 R C -2.065 174.442 176.300 0.345 0.000 0.979 40 R CA -0.639 55.614 56.100 0.255 0.000 1.120 40 R CB 0.741 31.161 30.300 0.200 0.000 1.306 40 R HN 0.438 8.924 8.270 0.360 0.000 0.540 41 H N -0.589 118.647 119.070 0.278 0.000 2.782 41 H HA 0.627 nan 4.556 nan 0.000 0.347 41 H C -2.519 172.969 175.328 0.267 0.000 1.038 41 H CA -1.901 54.323 56.048 0.292 0.000 1.255 41 H CB 2.913 32.835 29.762 0.267 0.000 1.623 41 H HN -0.409 8.137 8.280 0.445 0.000 0.525 42 I N 5.824 126.537 120.570 0.237 0.000 2.465 42 I HA 0.434 nan 4.170 nan 0.000 0.291 42 I C -2.171 174.012 176.117 0.110 0.000 1.014 42 I CA -2.736 58.615 61.300 0.085 0.000 1.093 42 I CB 2.095 40.147 38.000 0.087 0.000 1.267 42 I HN 0.415 8.867 8.210 0.402 0.000 0.431 43 D N 7.321 127.746 120.400 0.042 0.000 2.280 43 D HA 0.446 nan 4.640 nan 0.000 0.236 43 D C -1.509 174.900 176.300 0.182 0.000 1.082 43 D CA -1.053 53.027 54.000 0.132 0.000 0.834 43 D CB 1.864 42.735 40.800 0.117 0.000 1.100 43 D HN 0.402 8.780 8.370 0.013 0.000 0.486 44 C N 4.202 123.587 119.300 0.143 0.000 3.028 44 C HA 0.984 nan 4.460 nan 0.000 0.338 44 C C -1.856 173.060 174.990 -0.123 0.000 1.366 44 C CA -2.571 56.513 59.018 0.111 0.000 1.610 44 C CB 4.313 32.101 27.740 0.080 0.000 2.063 44 C HN 0.458 8.654 8.230 0.118 0.104 0.463 45 A N -1.804 120.807 122.820 -0.349 0.000 2.582 45 A HA 0.319 nan 4.320 nan 0.000 0.297 45 A C -0.776 176.644 177.584 -0.272 0.000 1.059 45 A CA -0.073 51.657 52.037 -0.512 0.000 0.705 45 A CB 2.439 20.703 19.000 -1.225 0.000 1.279 45 A HN 0.088 8.131 8.150 -0.179 0.000 0.404 46 H N 5.094 124.088 119.070 -0.126 0.000 2.387 46 H HA -0.266 nan 4.556 nan 0.000 0.299 46 H C 1.626 176.877 175.328 -0.129 0.000 1.090 46 H CA 3.724 59.742 56.048 -0.050 0.000 1.332 46 H CB 0.309 30.105 29.762 0.057 0.000 1.386 46 H HN 0.315 8.673 8.280 0.130 0.000 0.516 47 V N -1.717 117.961 119.914 -0.393 0.000 3.141 47 V HA -0.223 nan 4.120 nan 0.000 0.265 47 V C 0.699 176.694 176.094 -0.164 0.000 1.126 47 V CA 1.549 63.473 62.300 -0.626 0.000 1.141 47 V CB -0.878 30.214 31.823 -1.218 0.000 0.743 47 V HN 0.085 8.137 8.190 -0.212 0.011 0.492 48 Y N -3.594 116.666 120.300 -0.066 0.000 2.571 48 Y HA -0.121 nan 4.550 nan 0.000 0.294 48 Y C 0.532 176.443 175.900 0.020 0.000 1.141 48 Y CA -1.520 56.630 58.100 0.083 0.000 1.308 48 Y CB -0.618 37.945 38.460 0.173 0.000 1.002 48 Y HN -0.650 7.339 8.280 -0.209 0.166 0.551 49 Q N -4.115 115.718 119.800 0.055 0.000 2.494 49 Q HA -0.315 nan 4.340 nan 0.000 0.272 49 Q C -0.694 175.339 176.000 0.056 0.000 1.145 49 Q CA 1.403 57.208 55.803 0.004 0.000 0.943 49 Q CB -1.799 26.937 28.738 -0.003 0.000 1.338 49 Q HN -0.223 7.975 8.270 -0.047 0.044 0.492 50 N N -6.279 112.477 118.700 0.094 0.000 2.167 50 N HA 0.121 nan 4.740 nan 0.000 0.234 50 N C 0.219 175.776 175.510 0.079 0.000 1.312 50 N CA -0.369 52.731 53.050 0.083 0.000 0.861 50 N CB -0.044 38.500 38.487 0.095 0.000 1.217 50 N HN -0.081 8.345 8.380 0.121 0.027 0.504 51 E N 1.261 121.510 120.200 0.082 0.000 2.153 51 E HA -0.415 nan 4.350 nan 0.000 0.194 51 E C 1.144 177.770 176.600 0.044 0.000 0.988 51 E CA 3.708 60.150 56.400 0.069 0.000 0.811 51 E CB -0.693 29.054 29.700 0.078 0.000 0.746 51 E HN 0.309 8.719 8.360 0.084 0.000 0.466 52 N N -0.720 118.005 118.700 0.042 0.000 2.120 52 N HA -0.264 nan 4.740 nan 0.000 0.188 52 N C 2.108 177.628 175.510 0.016 0.000 1.024 52 N CA 3.275 56.340 53.050 0.025 0.000 0.852 52 N CB -0.167 38.336 38.487 0.026 0.000 1.003 52 N HN 0.284 8.681 8.380 0.052 0.014 0.424 53 E N -0.195 120.017 120.200 0.021 0.000 2.208 53 E HA -0.130 nan 4.350 nan 0.000 0.193 53 E C 2.894 179.499 176.600 0.009 0.000 0.988 53 E CA 2.485 58.892 56.400 0.012 0.000 0.828 53 E CB -0.139 29.569 29.700 0.013 0.000 0.763 53 E HN -0.506 7.781 8.360 0.030 0.092 0.478 54 V N 1.297 121.223 119.914 0.019 0.000 2.261 54 V HA -0.366 nan 4.120 nan 0.000 0.246 54 V C 1.878 177.973 176.094 0.001 0.000 1.047 54 V CA 4.857 67.167 62.300 0.015 0.000 1.015 54 V CB -0.923 30.922 31.823 0.036 0.000 0.642 54 V HN 0.293 8.420 8.190 0.031 0.082 0.446 55 G N -0.700 108.100 108.800 -0.000 0.000 2.513 55 G HA2 -0.398 nan 3.960 nan 0.000 0.219 55 G HA3 -0.398 nan 3.960 nan 0.000 0.219 55 G C 1.038 175.928 174.900 -0.016 0.000 1.160 55 G CA 2.401 47.493 45.100 -0.014 0.000 0.767 55 G HN 0.235 8.530 8.290 0.009 0.000 0.571 56 L N 1.494 122.711 121.223 -0.010 0.000 2.013 56 L HA -0.269 nan 4.340 nan 0.000 0.212 56 L C 2.585 179.446 176.870 -0.015 0.000 1.073 56 L CA 2.455 57.288 54.840 -0.012 0.000 0.753 56 L CB -1.034 41.020 42.059 -0.008 0.000 0.890 56 L HN 0.135 8.362 8.230 -0.005 0.000 0.432 57 G N -2.217 106.574 108.800 -0.015 0.000 2.418 57 G HA2 -0.309 nan 3.960 nan 0.000 0.217 57 G HA3 -0.309 nan 3.960 nan 0.000 0.217 57 G C 1.563 176.451 174.900 -0.021 0.000 1.158 57 G CA 1.987 47.075 45.100 -0.020 0.000 0.771 57 G HN -0.508 7.775 8.290 -0.013 0.000 0.545 58 L N 1.398 122.609 121.223 -0.020 0.000 2.017 58 L HA -0.484 nan 4.340 nan 0.000 0.208 58 L C 1.743 178.598 176.870 -0.025 0.000 1.073 58 L CA 2.823 57.650 54.840 -0.023 0.000 0.745 58 L CB -0.497 41.544 42.059 -0.031 0.000 0.894 58 L HN -0.195 7.947 8.230 -0.019 0.076 0.432 59 Q N -0.721 119.063 119.800 -0.025 0.000 2.096 59 Q HA -0.473 nan 4.340 nan 0.000 0.204 59 Q C 2.068 178.056 176.000 -0.018 0.000 0.982 59 Q CA 3.704 59.492 55.803 -0.024 0.000 0.850 59 Q CB -0.287 28.438 28.738 -0.023 0.000 0.901 59 Q HN 0.352 8.607 8.270 -0.025 0.000 0.422 60 E N -0.503 119.687 120.200 -0.017 0.000 2.058 60 E HA -0.385 nan 4.350 nan 0.000 0.194 60 E C 2.534 179.126 176.600 -0.013 0.000 0.997 60 E CA 3.161 59.553 56.400 -0.014 0.000 0.801 60 E CB -0.169 29.522 29.700 -0.015 0.000 0.746 60 E HN -0.301 8.048 8.360 -0.018 0.000 0.450 61 K N -0.741 119.651 120.400 -0.014 0.000 2.097 61 K HA -0.209 nan 4.320 nan 0.000 0.205 61 K C 2.544 179.139 176.600 -0.009 0.000 1.050 61 K CA 2.290 58.570 56.287 -0.011 0.000 0.938 61 K CB -0.389 32.104 32.500 -0.012 0.000 0.718 61 K HN -0.638 7.526 8.250 -0.016 0.077 0.442 62 L N -1.568 119.647 121.223 -0.012 0.000 2.023 62 L HA -0.341 nan 4.340 nan 0.000 0.205 62 L C 2.701 179.566 176.870 -0.009 0.000 1.073 62 L CA 3.356 58.190 54.840 -0.011 0.000 0.745 62 L CB -0.110 41.937 42.059 -0.020 0.000 0.900 62 L HN 0.288 8.508 8.230 -0.016 0.000 0.435 63 Q N -0.692 119.102 119.800 -0.010 0.000 2.230 63 Q HA -0.172 nan 4.340 nan 0.000 0.202 63 Q C 2.038 178.035 176.000 -0.006 0.000 0.963 63 Q CA 2.515 58.313 55.803 -0.008 0.000 0.866 63 Q CB -0.452 28.280 28.738 -0.010 0.000 0.931 63 Q HN 0.305 8.567 8.270 -0.013 0.000 0.452 64 G N -1.317 107.479 108.800 -0.007 0.000 2.956 64 G HA2 -0.156 nan 3.960 nan 0.000 0.207 64 G HA3 -0.156 nan 3.960 nan 0.000 0.207 64 G C -0.699 174.199 174.900 -0.003 0.000 1.162 64 G CA -0.327 44.770 45.100 -0.005 0.000 0.796 64 G HN -0.159 8.127 8.290 -0.008 0.000 0.527 65 Q N -3.037 116.762 119.800 -0.002 0.000 2.468 65 Q HA -0.491 nan 4.340 nan 0.000 0.256 65 Q C 0.517 176.519 176.000 0.002 0.000 0.984 65 Q CA 0.841 56.644 55.803 0.000 0.000 1.110 65 Q CB -1.590 27.149 28.738 0.001 0.000 1.527 65 Q HN -0.367 7.690 8.270 -0.003 0.211 0.535 66 V N -5.095 114.820 119.914 0.001 0.000 2.719 66 V HA -0.149 nan 4.120 nan 0.000 0.252 66 V C -0.655 175.443 176.094 0.007 0.000 1.065 66 V CA 2.137 64.438 62.300 0.002 0.000 1.086 66 V CB 0.437 32.258 31.823 -0.002 0.000 0.700 66 V HN -0.099 8.050 8.190 -0.001 0.040 0.467 67 V N -8.804 111.115 119.914 0.008 0.000 3.049 67 V HA 0.471 nan 4.120 nan 0.000 0.309 67 V C -1.380 174.722 176.094 0.014 0.000 1.148 67 V CA -3.019 59.290 62.300 0.015 0.000 0.990 67 V CB 2.574 34.409 31.823 0.021 0.000 1.039 67 V HN -0.829 7.329 8.190 0.005 0.034 0.430 68 K N 1.169 121.581 120.400 0.021 0.000 2.110 68 K HA 0.425 nan 4.320 nan 0.000 0.263 68 K C 1.168 177.785 176.600 0.028 0.000 0.975 68 K CA -1.849 54.451 56.287 0.022 0.000 0.895 68 K CB 1.564 34.079 32.500 0.025 0.000 1.060 68 K HN -0.083 8.438 8.250 0.025 -0.256 0.448 69 R N 4.835 125.350 120.500 0.026 0.000 2.103 69 R HA -0.360 nan 4.340 nan 0.000 0.242 69 R C 1.970 178.313 176.300 0.071 0.000 1.142 69 R CA 3.144 59.258 56.100 0.023 0.000 0.960 69 R CB -0.749 29.567 30.300 0.027 0.000 0.858 69 R HN 0.717 9.000 8.270 0.023 0.000 0.439 70 E N -3.907 116.348 120.200 0.091 0.000 2.265 70 E HA -0.210 nan 4.350 nan 0.000 0.196 70 E C 1.082 177.731 176.600 0.081 0.000 0.996 70 E CA 2.284 58.742 56.400 0.096 0.000 0.832 70 E CB -0.825 28.909 29.700 0.057 0.000 0.756 70 E HN 0.410 8.806 8.360 0.075 0.008 0.491 71 D N -2.908 117.533 120.400 0.068 0.000 2.340 71 D HA 0.045 nan 4.640 nan 0.000 0.220 71 D C -0.354 176.007 176.300 0.102 0.000 1.039 71 D CA 0.327 54.370 54.000 0.070 0.000 0.866 71 D CB 0.543 41.375 40.800 0.053 0.000 0.913 71 D HN -0.104 8.119 8.370 0.058 0.181 0.523 72 L N -0.590 120.694 121.223 0.102 0.000 2.329 72 L HA 0.318 nan 4.340 nan 0.000 0.279 72 L C -1.863 175.101 176.870 0.156 0.000 1.014 72 L CA -0.680 54.233 54.840 0.120 0.000 0.814 72 L CB 2.745 44.834 42.059 0.050 0.000 1.257 72 L HN -0.453 7.656 8.230 0.087 0.174 0.424 73 F N 6.955 126.955 119.950 0.083 0.000 2.403 73 F HA 0.340 nan 4.527 nan 0.000 0.355 73 F C -2.263 173.620 175.800 0.139 0.000 1.119 73 F CA -1.407 56.633 58.000 0.066 0.000 1.007 73 F CB 2.709 41.699 39.000 -0.016 0.000 1.194 73 F HN 0.975 9.479 8.300 0.341 0.000 0.443 74 I N 7.512 128.033 120.570 -0.083 0.000 2.406 74 I HA 0.624 nan 4.170 nan 0.000 0.290 74 I C -1.924 174.175 176.117 -0.029 0.000 0.999 74 I CA -2.210 59.103 61.300 0.022 0.000 1.124 74 I CB 1.912 39.866 38.000 -0.078 0.000 1.289 74 I HN 0.194 8.451 8.210 -0.380 -0.275 0.441 75 V N 6.962 126.958 119.914 0.137 0.000 2.628 75 V HA 0.711 nan 4.120 nan 0.000 0.306 75 V C -1.653 174.507 176.094 0.110 0.000 1.045 75 V CA -1.966 60.421 62.300 0.144 0.000 0.905 75 V CB 2.091 34.093 31.823 0.298 0.000 0.997 75 V HN 0.364 8.676 8.190 0.203 0.000 0.436 76 S N 3.969 119.747 115.700 0.131 0.000 2.697 76 S HA 0.513 nan 4.470 nan 0.000 0.289 76 S C -2.332 172.328 174.600 0.100 0.000 1.149 76 S CA -2.296 55.978 58.200 0.122 0.000 0.850 76 S CB 1.792 65.099 63.200 0.177 0.000 1.151 76 S HN 0.286 8.701 8.310 0.175 0.000 0.491 77 K N 0.219 120.604 120.400 -0.024 0.000 2.468 77 K HA 0.564 nan 4.320 nan 0.000 0.252 77 K C -1.654 174.877 176.600 -0.115 0.000 0.932 77 K CA -1.487 54.653 56.287 -0.246 0.000 0.794 77 K CB 3.463 35.710 32.500 -0.422 0.000 1.241 77 K HN 0.260 8.531 8.250 0.035 0.000 0.428 78 L N 2.902 123.887 121.223 -0.398 0.000 2.433 78 L HA -0.012 nan 4.340 nan 0.000 0.275 78 L C -1.101 175.910 176.870 0.235 0.000 1.128 78 L CA -0.146 54.645 54.840 -0.081 0.000 0.875 78 L CB 0.906 42.816 42.059 -0.247 0.000 1.171 78 L HN 0.410 8.202 8.230 -0.729 0.000 0.463 79 W N 5.379 126.765 121.300 0.143 0.000 2.161 79 W HA 0.030 nan 4.660 nan 0.000 0.344 79 W C 0.866 177.385 176.519 -0.000 0.000 1.262 79 W CA -0.173 57.228 57.345 0.094 0.000 1.270 79 W CB 1.940 31.455 29.460 0.091 0.000 1.126 79 W HN 0.048 8.499 8.180 0.452 0.000 0.598 80 C N 3.141 121.421 119.300 -1.699 0.000 2.410 80 C HA -0.352 nan 4.460 nan 0.000 0.281 80 C C 2.343 176.731 174.990 -1.004 0.000 1.318 80 C CA 3.050 61.052 59.018 -1.694 0.000 1.776 80 C CB -1.027 25.183 27.740 -2.550 0.000 1.942 80 C HN 0.700 6.945 8.230 -3.307 0.000 0.508 81 T N -4.731 109.494 114.554 -0.550 0.000 3.072 81 T HA -0.187 nan 4.350 nan 0.000 0.266 81 T C 0.745 175.450 174.700 0.009 0.000 1.127 81 T CA 2.095 64.147 62.100 -0.081 0.000 1.107 81 T CB -0.802 68.159 68.868 0.156 0.000 0.910 81 T HN 0.175 7.997 8.240 -0.670 0.016 0.513 82 D N 1.190 121.614 120.400 0.040 0.000 2.525 82 D HA 0.262 nan 4.640 nan 0.000 0.229 82 D C -0.163 176.257 176.300 0.201 0.000 1.202 82 D CA 0.055 54.136 54.000 0.135 0.000 0.828 82 D CB -0.237 40.662 40.800 0.166 0.000 1.008 82 D HN -0.195 7.983 8.370 -0.029 0.175 0.493 83 H N -1.578 117.489 119.070 -0.005 0.000 2.470 83 H HA -0.025 nan 4.556 nan 0.000 0.289 83 H C -0.255 175.103 175.328 0.050 0.000 1.033 83 H CA 0.797 56.858 56.048 0.022 0.000 1.331 83 H CB 0.818 30.584 29.762 0.007 0.000 1.414 83 H HN -0.820 7.463 8.280 0.130 0.074 0.545 84 E N -0.960 119.335 120.200 0.158 0.000 2.480 84 E HA -0.112 nan 4.350 nan 0.000 0.258 84 E C 0.583 177.234 176.600 0.086 0.000 0.984 84 E CA 0.551 57.015 56.400 0.106 0.000 0.930 84 E CB 0.643 30.392 29.700 0.082 0.000 0.936 84 E HN -0.223 8.225 8.360 0.146 0.000 0.466 85 K N 6.825 127.268 120.400 0.071 0.000 2.107 85 K HA -0.473 nan 4.320 nan 0.000 0.211 85 K C 1.641 178.269 176.600 0.046 0.000 1.049 85 K CA 4.387 60.707 56.287 0.056 0.000 0.927 85 K CB -0.199 32.329 32.500 0.048 0.000 0.714 85 K HN 0.809 9.102 8.250 0.072 0.000 0.452 86 N N -3.362 115.364 118.700 0.044 0.000 2.459 86 N HA -0.187 nan 4.740 nan 0.000 0.181 86 N C 0.950 176.483 175.510 0.039 0.000 1.046 86 N CA 2.326 55.397 53.050 0.035 0.000 0.904 86 N CB -1.152 37.354 38.487 0.032 0.000 0.964 86 N HN 0.130 8.505 8.380 0.048 0.034 0.444 87 L N -1.934 119.320 121.223 0.052 0.000 2.529 87 L HA 0.142 nan 4.340 nan 0.000 0.223 87 L C 1.047 177.954 176.870 0.062 0.000 1.113 87 L CA 0.711 55.585 54.840 0.057 0.000 0.861 87 L CB 0.082 42.184 42.059 0.072 0.000 1.012 87 L HN 0.052 8.161 8.230 0.060 0.157 0.461 88 V N 1.052 121.005 119.914 0.065 0.000 2.295 88 V HA -0.521 nan 4.120 nan 0.000 0.246 88 V C 1.754 177.886 176.094 0.064 0.000 1.049 88 V CA 4.810 67.160 62.300 0.084 0.000 1.024 88 V CB -0.835 31.028 31.823 0.067 0.000 0.648 88 V HN -0.543 7.636 8.190 0.059 0.046 0.447 89 K N -0.210 120.202 120.400 0.021 0.000 2.097 89 K HA -0.339 nan 4.320 nan 0.000 0.205 89 K C 1.955 178.537 176.600 -0.030 0.000 1.050 89 K CA 3.436 59.713 56.287 -0.017 0.000 0.938 89 K CB -0.574 31.912 32.500 -0.022 0.000 0.718 89 K HN 0.143 8.406 8.250 0.021 0.000 0.442 90 G N -1.882 106.912 108.800 -0.010 0.000 2.459 90 G HA2 -0.319 nan 3.960 nan 0.000 0.217 90 G HA3 -0.319 nan 3.960 nan 0.000 0.217 90 G C 0.785 175.662 174.900 -0.038 0.000 1.183 90 G CA 1.893 46.982 45.100 -0.019 0.000 0.776 90 G HN 0.054 8.336 8.290 0.006 0.012 0.552 91 A N 0.784 123.597 122.820 -0.011 0.000 1.940 91 A HA -0.262 nan 4.320 nan 0.000 0.219 91 A C 1.645 179.204 177.584 -0.041 0.000 1.176 91 A CA 3.216 55.236 52.037 -0.028 0.000 0.631 91 A CB -0.736 18.309 19.000 0.075 0.000 0.814 91 A HN -0.230 7.933 8.150 0.021 0.000 0.446 92 C N -0.735 118.529 119.300 -0.060 0.000 2.453 92 C HA -0.380 nan 4.460 nan 0.000 0.277 92 C C 2.044 176.886 174.990 -0.247 0.000 1.262 92 C CA 3.456 62.286 59.018 -0.313 0.000 1.718 92 C CB -1.737 25.739 27.740 -0.440 0.000 2.031 92 C HN 0.097 8.243 8.230 -0.013 0.076 0.480 93 Q N -0.903 118.802 119.800 -0.157 0.000 2.096 93 Q HA -0.469 nan 4.340 nan 0.000 0.204 93 Q C 2.590 178.528 176.000 -0.103 0.000 0.982 93 Q CA 3.764 59.496 55.803 -0.119 0.000 0.850 93 Q CB -0.200 28.489 28.738 -0.081 0.000 0.901 93 Q HN 0.387 8.581 8.270 -0.127 0.000 0.422 94 T N 2.651 117.144 114.554 -0.102 0.000 2.720 94 T HA -0.345 nan 4.350 nan 0.000 0.268 94 T C 2.183 176.833 174.700 -0.083 0.000 1.037 94 T CA 5.197 67.242 62.100 -0.093 0.000 1.144 94 T CB -0.601 68.185 68.868 -0.137 0.000 0.864 94 T HN 0.366 8.543 8.240 -0.105 0.000 0.444 95 T N 4.972 119.462 114.554 -0.107 0.000 2.788 95 T HA -0.202 nan 4.350 nan 0.000 0.268 95 T C 1.946 176.598 174.700 -0.080 0.000 1.044 95 T CA 5.110 67.173 62.100 -0.061 0.000 1.139 95 T CB -0.665 68.177 68.868 -0.043 0.000 0.867 95 T HN -0.462 7.696 8.240 -0.138 0.000 0.454 96 L N 0.856 122.005 121.223 -0.123 0.000 2.056 96 L HA -0.403 nan 4.340 nan 0.000 0.207 96 L C 1.617 178.437 176.870 -0.083 0.000 1.078 96 L CA 3.466 58.234 54.840 -0.120 0.000 0.749 96 L CB -0.515 41.463 42.059 -0.135 0.000 0.901 96 L HN 0.067 8.131 8.230 -0.150 0.076 0.433 97 R N -0.652 119.809 120.500 -0.066 0.000 2.066 97 R HA -0.367 nan 4.340 nan 0.000 0.232 97 R C 2.876 179.157 176.300 -0.031 0.000 1.131 97 R CA 3.586 59.659 56.100 -0.045 0.000 0.955 97 R CB -0.233 30.045 30.300 -0.036 0.000 0.851 97 R HN 0.079 8.305 8.270 -0.073 0.000 0.432 98 D N 0.618 121.006 120.400 -0.019 0.000 2.144 98 D HA -0.235 nan 4.640 nan 0.000 0.199 98 D C 1.956 178.251 176.300 -0.008 0.000 0.984 98 D CA 3.355 57.355 54.000 0.000 0.000 0.834 98 D CB -0.430 40.388 40.800 0.029 0.000 0.955 98 D HN -0.026 8.330 8.370 -0.023 0.000 0.465 99 L N -3.669 117.539 121.223 -0.025 0.000 2.492 99 L HA -0.127 nan 4.340 nan 0.000 0.223 99 L C -0.965 175.874 176.870 -0.052 0.000 1.132 99 L CA -0.285 54.533 54.840 -0.037 0.000 0.850 99 L CB -0.101 41.927 42.059 -0.053 0.000 0.966 99 L HN -0.403 7.798 8.230 -0.034 0.008 0.454 100 K N -3.979 116.390 120.400 -0.052 0.000 3.162 100 K HA -0.338 nan 4.320 nan 0.000 0.268 100 K C -1.126 175.428 176.600 -0.077 0.000 1.062 100 K CA 0.959 57.214 56.287 -0.053 0.000 0.769 100 K CB -2.534 29.942 32.500 -0.040 0.000 1.274 100 K HN -0.525 7.511 8.250 -0.048 0.186 0.478 101 L N -2.798 118.365 121.223 -0.101 0.000 2.309 101 L HA 0.204 nan 4.340 nan 0.000 0.261 101 L C -0.481 176.314 176.870 -0.124 0.000 1.021 101 L CA -1.270 53.480 54.840 -0.150 0.000 0.823 101 L CB 3.178 45.106 42.059 -0.219 0.000 1.366 101 L HN -0.172 8.003 8.230 -0.092 0.000 0.423 102 D N 1.120 121.445 120.400 -0.125 0.000 2.324 102 D HA -0.102 nan 4.640 nan 0.000 0.212 102 D C -1.596 174.718 176.300 0.024 0.000 0.984 102 D CA 2.112 56.098 54.000 -0.023 0.000 0.885 102 D CB 0.645 41.484 40.800 0.065 0.000 0.996 102 D HN 0.329 8.582 8.370 -0.195 0.000 0.505 103 Y N -8.020 112.212 120.300 -0.113 0.000 2.625 103 Y HA 0.498 nan 4.550 nan 0.000 0.338 103 Y C -2.438 173.366 175.900 -0.160 0.000 1.123 103 Y CA -3.199 54.814 58.100 -0.144 0.000 1.046 103 Y CB 2.078 40.456 38.460 -0.138 0.000 1.299 103 Y HN -1.056 6.983 8.280 -0.401 0.000 0.464 104 L N -0.970 120.204 121.223 -0.082 0.000 2.334 104 L HA 0.449 nan 4.340 nan 0.000 0.273 104 L C 0.132 176.965 176.870 -0.063 0.000 1.013 104 L CA -1.773 52.965 54.840 -0.171 0.000 0.816 104 L CB 2.177 44.137 42.059 -0.165 0.000 1.278 104 L HN 0.269 8.510 8.230 0.017 0.000 0.431 105 D N 2.985 123.230 120.400 -0.259 0.000 2.194 105 D HA -0.035 nan 4.640 nan 0.000 0.204 105 D C -0.351 175.706 176.300 -0.406 0.000 0.964 105 D CA 3.262 56.986 54.000 -0.458 0.000 0.846 105 D CB 1.294 41.382 40.800 -1.188 0.000 0.962 105 D HN 0.038 8.210 8.370 -0.331 0.000 0.490 106 L N -4.326 116.747 121.223 -0.251 0.000 2.526 106 L HA 0.339 nan 4.340 nan 0.000 0.263 106 L C -2.985 173.944 176.870 0.098 0.000 0.943 106 L CA 0.229 55.054 54.840 -0.024 0.000 0.859 106 L CB 3.957 46.088 42.059 0.121 0.000 1.313 106 L HN -0.858 7.231 8.230 -0.235 0.000 0.406 107 Y N 6.456 126.715 120.300 -0.067 0.000 2.331 107 Y HA 0.597 nan 4.550 nan 0.000 0.334 107 Y C -2.345 173.529 175.900 -0.044 0.000 0.960 107 Y CA -2.492 55.569 58.100 -0.065 0.000 1.130 107 Y CB 2.918 41.321 38.460 -0.096 0.000 1.164 107 Y HN 0.048 8.404 8.280 0.128 0.000 0.458 108 L N 5.956 127.029 121.223 -0.249 0.000 2.325 108 L HA 0.522 nan 4.340 nan 0.000 0.278 108 L C -0.797 175.875 176.870 -0.330 0.000 1.023 108 L CA -1.708 52.999 54.840 -0.222 0.000 0.811 108 L CB 2.644 44.615 42.059 -0.147 0.000 1.249 108 L HN 0.536 8.603 8.230 -0.272 0.000 0.431 109 I N 1.641 122.095 120.570 -0.192 0.000 2.505 109 I HA -0.329 nan 4.170 nan 0.000 0.287 109 I C -0.213 175.923 176.117 0.032 0.000 1.104 109 I CA 1.107 62.347 61.300 -0.100 0.000 1.387 109 I CB -0.519 37.469 38.000 -0.019 0.000 1.404 109 I HN 0.034 8.169 8.210 -0.125 0.000 0.528 110 H N 7.758 126.830 119.070 0.004 0.000 2.357 110 H HA -0.313 nan 4.556 nan 0.000 0.301 110 H C -1.344 173.928 175.328 -0.093 0.000 1.082 110 H CA 2.565 58.626 56.048 0.021 0.000 1.342 110 H CB 1.203 31.105 29.762 0.234 0.000 1.389 110 H HN -0.118 8.277 8.280 0.192 0.000 0.511 111 W N -7.454 113.922 121.300 0.125 0.000 3.217 111 W HA 0.256 nan 4.660 nan 0.000 0.323 111 W C -2.543 173.931 176.519 -0.075 0.000 1.216 111 W CA -2.776 54.534 57.345 -0.058 0.000 1.194 111 W CB 2.748 32.009 29.460 -0.331 0.000 1.397 111 W HN -0.657 7.725 8.180 0.337 0.000 0.537 112 P HA -0.069 nan 4.420 nan 0.000 0.226 112 P C -1.197 176.038 177.300 -0.109 0.000 1.153 112 P CA 0.965 63.767 63.100 -0.498 0.000 0.777 112 P CB 0.526 31.477 31.700 -1.249 0.000 0.794 113 T N -4.341 110.050 114.554 -0.271 0.000 2.738 113 T HA 0.044 nan 4.350 nan 0.000 0.293 113 T C 0.020 174.326 174.700 -0.657 0.000 0.913 113 T CA -1.197 60.532 62.100 -0.618 0.000 1.103 113 T CB -0.428 68.066 68.868 -0.623 0.000 0.880 113 T HN -0.687 7.380 8.240 -0.202 0.052 0.526 114 G N 3.994 112.604 108.800 -0.316 0.000 2.372 114 G HA2 0.289 nan 3.960 nan 0.000 0.283 114 G HA3 0.289 nan 3.960 nan 0.000 0.283 114 G C -2.156 172.776 174.900 0.054 0.000 1.177 114 G CA -0.787 44.060 45.100 -0.421 0.000 0.842 114 G HN 0.083 8.345 8.290 -0.047 0.000 0.503 115 F N 2.432 122.240 119.950 -0.237 0.000 2.541 115 F HA 0.553 nan 4.527 nan 0.000 0.331 115 F C -0.678 175.082 175.800 -0.067 0.000 1.057 115 F CA -3.610 54.326 58.000 -0.106 0.000 0.975 115 F CB 3.563 42.472 39.000 -0.153 0.000 1.246 115 F HN 0.215 8.217 8.300 -0.321 0.106 0.484 116 K N 2.105 122.606 120.400 0.169 0.000 2.491 116 K HA -0.153 nan 4.320 nan 0.000 0.279 116 K C -1.719 174.941 176.600 0.101 0.000 1.026 116 K CA -0.870 55.472 56.287 0.093 0.000 1.070 116 K CB 0.352 32.882 32.500 0.050 0.000 0.887 116 K HN 0.002 8.340 8.250 0.146 0.000 0.481 117 P HA -0.004 nan 4.420 nan 0.000 0.275 117 P C -1.410 175.939 177.300 0.081 0.000 1.228 117 P CA 0.102 63.252 63.100 0.084 0.000 0.786 117 P CB 0.731 32.474 31.700 0.072 0.000 0.927 118 G N -0.153 108.703 108.800 0.092 0.000 2.337 118 G HA2 -0.185 nan 3.960 nan 0.000 0.298 118 G HA3 -0.185 nan 3.960 nan 0.000 0.298 118 G C -0.396 174.562 174.900 0.098 0.000 1.335 118 G CA -0.111 45.038 45.100 0.082 0.000 0.875 118 G HN -0.643 7.712 8.290 0.108 0.000 0.579 119 K N -1.463 118.987 120.400 0.084 0.000 2.147 119 K HA -0.085 nan 4.320 nan 0.000 0.205 119 K C -0.220 176.434 176.600 0.090 0.000 1.049 119 K CA 1.449 57.788 56.287 0.086 0.000 0.936 119 K CB 0.292 32.832 32.500 0.067 0.000 0.722 119 K HN -0.143 8.150 8.250 0.071 0.000 0.446 120 D N -0.184 120.272 120.400 0.093 0.000 2.317 120 D HA 0.112 nan 4.640 nan 0.000 0.252 120 D C -0.617 175.753 176.300 0.118 0.000 1.174 120 D CA -2.889 51.170 54.000 0.099 0.000 0.866 120 D CB 0.511 41.372 40.800 0.102 0.000 1.127 120 D HN -0.379 8.005 8.370 0.091 0.041 0.467 121 P HA -0.042 nan 4.420 nan 0.000 0.223 121 P C -1.056 176.236 177.300 -0.014 0.000 1.151 121 P CA 1.184 64.271 63.100 -0.022 0.000 0.787 121 P CB 0.559 31.970 31.700 -0.480 0.000 0.788 122 F N -1.181 118.951 119.950 0.304 0.000 2.660 122 F HA 0.330 nan 4.527 nan 0.000 0.352 122 F C -2.630 173.175 175.800 0.008 0.000 1.257 122 F CA -3.255 54.851 58.000 0.176 0.000 1.200 122 F CB 0.493 39.567 39.000 0.123 0.000 1.473 122 F HN -0.755 7.855 8.300 0.232 -0.171 0.561 123 P HA 0.002 nan 4.420 nan 0.000 0.265 123 P C -1.712 175.556 177.300 -0.052 0.000 1.222 123 P CA 0.211 63.328 63.100 0.028 0.000 0.767 123 P CB 0.177 31.895 31.700 0.030 0.000 0.801 124 L N 3.560 124.768 121.223 -0.025 0.000 2.334 124 L HA 0.622 nan 4.340 nan 0.000 0.272 124 L C -0.306 176.534 176.870 -0.051 0.000 1.020 124 L CA -1.323 53.481 54.840 -0.060 0.000 0.812 124 L CB 2.111 44.147 42.059 -0.039 0.000 1.264 124 L HN -0.003 8.232 8.230 0.010 0.000 0.439 125 D N 0.282 120.643 120.400 -0.065 0.000 2.487 125 D HA 0.158 nan 4.640 nan 0.000 0.262 125 D C 1.638 177.913 176.300 -0.041 0.000 1.130 125 D CA -1.714 52.255 54.000 -0.050 0.000 1.038 125 D CB 1.325 42.089 40.800 -0.060 0.000 1.142 125 D HN 0.241 8.560 8.370 -0.084 0.000 0.575 126 G N -1.431 107.349 108.800 -0.034 0.000 2.505 126 G HA2 -0.319 nan 3.960 nan 0.000 0.220 126 G HA3 -0.319 nan 3.960 nan 0.000 0.220 126 G C 0.044 174.925 174.900 -0.032 0.000 1.145 126 G CA 2.028 47.111 45.100 -0.028 0.000 0.761 126 G HN 0.315 8.586 8.290 -0.032 0.000 0.571 127 D N 0.694 121.071 120.400 -0.039 0.000 2.324 127 D HA -0.008 nan 4.640 nan 0.000 0.235 127 D C 0.150 176.420 176.300 -0.050 0.000 1.095 127 D CA -0.265 53.710 54.000 -0.042 0.000 0.871 127 D CB -0.076 40.698 40.800 -0.044 0.000 0.906 127 D HN -0.051 8.373 8.370 -0.042 -0.080 0.522 128 G N -1.935 106.833 108.800 -0.054 0.000 2.273 128 G HA2 -0.464 nan 3.960 nan 0.000 0.280 128 G HA3 -0.464 nan 3.960 nan 0.000 0.280 128 G C -0.939 173.908 174.900 -0.088 0.000 1.047 128 G CA 0.439 45.501 45.100 -0.064 0.000 0.869 128 G HN 0.030 8.115 8.290 -0.048 0.176 0.502 129 N N -1.270 117.372 118.700 -0.097 0.000 2.314 129 N HA 0.478 nan 4.740 nan 0.000 0.304 129 N C -1.552 173.864 175.510 -0.157 0.000 1.073 129 N CA -1.138 51.840 53.050 -0.121 0.000 0.822 129 N CB 2.619 41.044 38.487 -0.102 0.000 1.280 129 N HN -0.586 7.965 8.380 -0.087 -0.223 0.489 130 V N 3.930 123.710 119.914 -0.223 0.000 2.686 130 V HA 0.308 nan 4.120 nan 0.000 0.295 130 V C -0.450 175.462 176.094 -0.303 0.000 1.055 130 V CA 0.270 62.352 62.300 -0.363 0.000 1.050 130 V CB 0.242 31.660 31.823 -0.674 0.000 0.984 130 V HN -0.483 7.583 8.190 -0.207 0.000 0.482 131 V N 6.523 126.269 119.914 -0.281 0.000 2.408 131 V HA 0.369 nan 4.120 nan 0.000 0.267 131 V C -1.497 174.533 176.094 -0.107 0.000 1.047 131 V CA -3.000 59.203 62.300 -0.162 0.000 0.937 131 V CB -0.163 31.603 31.823 -0.095 0.000 0.999 131 V HN 0.394 8.395 8.190 -0.315 0.000 0.472 132 P HA 0.379 nan 4.420 nan 0.000 0.277 132 P C -1.901 175.411 177.300 0.020 0.000 1.276 132 P CA -0.515 62.551 63.100 -0.057 0.000 0.788 132 P CB 0.857 32.312 31.700 -0.408 0.000 1.114 133 D N -1.770 118.673 120.400 0.071 0.000 2.758 133 D HA 0.051 nan 4.640 nan 0.000 0.262 133 D C -0.343 175.984 176.300 0.045 0.000 1.113 133 D CA -1.624 52.411 54.000 0.058 0.000 1.114 133 D CB 1.555 42.404 40.800 0.082 0.000 1.363 133 D HN -0.137 8.303 8.370 0.117 0.000 0.617 134 E N -1.195 119.032 120.200 0.044 0.000 2.341 134 E HA 0.212 nan 4.350 nan 0.000 0.279 134 E C -1.584 175.046 176.600 0.050 0.000 1.395 134 E CA -0.983 55.438 56.400 0.035 0.000 1.648 134 E CB -1.079 28.635 29.700 0.024 0.000 1.524 134 E HN 0.320 8.708 8.360 0.047 0.000 0.462 135 S N -1.885 113.860 115.700 0.075 0.000 2.588 135 S HA 0.208 nan 4.470 nan 0.000 0.275 135 S C -1.157 173.487 174.600 0.074 0.000 1.130 135 S CA -1.465 56.784 58.200 0.082 0.000 0.855 135 S CB 2.698 65.974 63.200 0.126 0.000 1.116 135 S HN -0.655 7.670 8.310 0.088 0.038 0.472 136 D N 3.362 123.776 120.400 0.023 0.000 2.256 136 D HA 0.345 nan 4.640 nan 0.000 0.246 136 D C 0.837 177.117 176.300 -0.033 0.000 1.042 136 D CA -0.534 53.408 54.000 -0.096 0.000 0.841 136 D CB 2.779 43.478 40.800 -0.168 0.000 1.223 136 D HN -0.100 8.577 8.370 0.030 -0.289 0.470 137 F N 1.384 121.381 119.950 0.078 0.000 2.408 137 F HA -0.185 nan 4.527 nan 0.000 0.300 137 F C 0.893 176.788 175.800 0.159 0.000 1.090 137 F CA 1.865 59.926 58.000 0.101 0.000 1.427 137 F CB -1.019 38.067 39.000 0.144 0.000 1.070 137 F HN 0.226 8.322 8.300 -0.340 0.000 0.549 138 V N 0.497 120.501 119.914 0.150 0.000 2.515 138 V HA -0.386 nan 4.120 nan 0.000 0.250 138 V C 1.865 178.086 176.094 0.212 0.000 1.058 138 V CA 3.294 65.720 62.300 0.210 0.000 1.064 138 V CB -1.096 30.727 31.823 -0.001 0.000 0.675 138 V HN -0.004 7.976 8.190 -0.295 0.033 0.461 139 E N -1.582 118.696 120.200 0.130 0.000 2.051 139 E HA -0.300 nan 4.350 nan 0.000 0.189 139 E C 2.340 179.021 176.600 0.134 0.000 0.979 139 E CA 2.935 59.402 56.400 0.111 0.000 0.803 139 E CB -0.298 29.444 29.700 0.069 0.000 0.761 139 E HN -0.070 8.209 8.360 0.079 0.129 0.451 140 T N 2.930 117.572 114.554 0.146 0.000 2.699 140 T HA -0.289 nan 4.350 nan 0.000 0.268 140 T C 1.241 176.019 174.700 0.130 0.000 1.036 140 T CA 4.715 66.876 62.100 0.101 0.000 1.147 140 T CB -0.784 68.091 68.868 0.013 0.000 0.862 140 T HN -0.594 7.735 8.240 0.147 0.000 0.446 141 W N 1.359 122.698 121.300 0.065 0.000 2.338 141 W HA -0.514 nan 4.660 nan 0.000 0.304 141 W C 1.154 177.718 176.519 0.074 0.000 1.212 141 W CA 3.325 60.710 57.345 0.066 0.000 1.264 141 W CB 0.180 29.702 29.460 0.102 0.000 1.142 141 W HN 0.350 8.684 8.180 0.443 0.112 0.512 142 E N -2.623 117.660 120.200 0.137 0.000 2.085 142 E HA -0.472 nan 4.350 nan 0.000 0.194 142 E C 2.159 178.742 176.600 -0.029 0.000 0.994 142 E CA 3.213 59.645 56.400 0.053 0.000 0.801 142 E CB -0.652 29.099 29.700 0.086 0.000 0.743 142 E HN -0.560 7.947 8.360 0.245 0.000 0.453 143 A N -0.688 122.118 122.820 -0.023 0.000 1.929 143 A HA -0.155 nan 4.320 nan 0.000 0.216 143 A C 2.363 179.896 177.584 -0.085 0.000 1.176 143 A CA 2.843 54.862 52.037 -0.030 0.000 0.628 143 A CB -0.759 18.243 19.000 0.004 0.000 0.816 143 A HN -0.724 7.344 8.150 0.015 0.091 0.444 144 M N -2.342 117.151 119.600 -0.178 0.000 2.202 144 M HA -0.401 nan 4.480 nan 0.000 0.262 144 M C 2.560 178.656 176.300 -0.341 0.000 1.063 144 M CA 2.528 57.653 55.300 -0.292 0.000 1.097 144 M CB -1.032 31.215 32.600 -0.587 0.000 1.382 144 M HN 0.087 8.277 8.290 -0.168 0.000 0.413 145 E N -0.596 119.410 120.200 -0.325 0.000 2.106 145 E HA -0.329 nan 4.350 nan 0.000 0.192 145 E C 2.354 178.971 176.600 0.030 0.000 0.984 145 E CA 2.982 59.342 56.400 -0.067 0.000 0.806 145 E CB -0.375 29.357 29.700 0.054 0.000 0.750 145 E HN 0.085 8.116 8.360 -0.381 0.100 0.458 146 E N -0.239 119.954 120.200 -0.012 0.000 2.204 146 E HA -0.308 nan 4.350 nan 0.000 0.195 146 E C 2.525 179.101 176.600 -0.041 0.000 0.990 146 E CA 2.758 59.157 56.400 -0.002 0.000 0.821 146 E CB -0.376 29.319 29.700 -0.008 0.000 0.750 146 E HN -0.636 7.700 8.360 -0.039 0.000 0.477 147 L N -1.859 119.315 121.223 -0.081 0.000 2.083 147 L HA -0.233 nan 4.340 nan 0.000 0.209 147 L C 1.729 178.514 176.870 -0.141 0.000 1.083 147 L CA 3.227 58.001 54.840 -0.109 0.000 0.752 147 L CB -0.904 41.084 42.059 -0.118 0.000 0.899 147 L HN -0.465 7.596 8.230 -0.090 0.114 0.433 148 V N -0.386 119.409 119.914 -0.198 0.000 2.270 148 V HA -0.459 nan 4.120 nan 0.000 0.245 148 V C 2.740 178.724 176.094 -0.183 0.000 1.043 148 V CA 4.123 66.236 62.300 -0.312 0.000 1.014 148 V CB -0.867 30.503 31.823 -0.754 0.000 0.645 148 V HN -0.658 7.308 8.190 -0.192 0.109 0.447 149 D N 0.676 121.048 120.400 -0.046 0.000 2.133 149 D HA -0.268 nan 4.640 nan 0.000 0.192 149 D C 2.117 178.405 176.300 -0.021 0.000 1.001 149 D CA 3.080 57.098 54.000 0.030 0.000 0.844 149 D CB -0.491 40.353 40.800 0.073 0.000 0.944 149 D HN -0.164 8.205 8.370 -0.003 0.000 0.447 150 E N -3.190 116.985 120.200 -0.042 0.000 2.482 150 E HA -0.045 nan 4.350 nan 0.000 0.196 150 E C 0.819 177.377 176.600 -0.069 0.000 1.047 150 E CA 0.022 56.392 56.400 -0.049 0.000 0.869 150 E CB 0.295 29.966 29.700 -0.048 0.000 0.836 150 E HN -0.487 7.846 8.360 -0.044 0.000 0.520 151 G N -2.261 106.481 108.800 -0.096 0.000 2.159 151 G HA2 -0.401 nan 3.960 nan 0.000 0.256 151 G HA3 -0.401 nan 3.960 nan 0.000 0.256 151 G C 0.374 175.216 174.900 -0.096 0.000 0.977 151 G CA 0.895 45.927 45.100 -0.114 0.000 0.652 151 G HN -0.089 7.953 8.290 -0.107 0.185 0.531 152 L N -1.588 119.578 121.223 -0.095 0.000 2.217 152 L HA -0.011 nan 4.340 nan 0.000 0.211 152 L C -0.621 176.196 176.870 -0.088 0.000 1.107 152 L CA 1.696 56.483 54.840 -0.088 0.000 0.783 152 L CB 0.297 42.276 42.059 -0.134 0.000 0.919 152 L HN -0.348 7.777 8.230 -0.105 0.042 0.442 153 V N -9.720 110.122 119.914 -0.119 0.000 2.925 153 V HA 0.399 nan 4.120 nan 0.000 0.311 153 V C -0.787 175.225 176.094 -0.137 0.000 1.104 153 V CA -2.711 59.527 62.300 -0.104 0.000 0.954 153 V CB 2.970 34.720 31.823 -0.122 0.000 1.022 153 V HN -0.822 7.283 8.190 -0.141 0.000 0.427 154 K N 0.735 121.064 120.400 -0.119 0.000 2.361 154 K HA 0.043 nan 4.320 nan 0.000 0.196 154 K C -0.461 176.026 176.600 -0.188 0.000 1.039 154 K CA 0.025 56.206 56.287 -0.176 0.000 1.001 154 K CB 0.695 33.099 32.500 -0.160 0.000 0.795 154 K HN 0.704 8.918 8.250 -0.060 0.000 0.495 155 A N -4.111 118.620 122.820 -0.149 0.000 2.605 155 A HA 0.364 nan 4.320 nan 0.000 0.294 155 A C -2.684 174.869 177.584 -0.053 0.000 1.062 155 A CA -0.612 51.356 52.037 -0.115 0.000 0.682 155 A CB 2.583 21.565 19.000 -0.030 0.000 1.278 155 A HN -0.573 7.505 8.150 -0.121 0.000 0.410 156 I N -4.977 115.585 120.570 -0.013 0.000 2.740 156 I HA 0.985 nan 4.170 nan 0.000 0.303 156 I C -1.507 174.740 176.117 0.216 0.000 1.044 156 I CA -2.899 58.402 61.300 0.000 0.000 1.064 156 I CB 3.249 41.071 38.000 -0.297 0.000 1.249 156 I HN 0.482 8.714 8.210 0.036 0.000 0.433 157 G N 0.021 108.946 108.800 0.209 0.000 2.782 157 G HA2 0.715 nan 3.960 nan 0.000 0.304 157 G HA3 0.715 nan 3.960 nan 0.000 0.304 157 G C -2.688 172.249 174.900 0.062 0.000 1.315 157 G CA -0.898 44.320 45.100 0.198 0.000 0.791 157 G HN -0.058 8.288 8.290 0.093 0.000 0.519 158 V N -7.411 112.397 119.914 -0.178 0.000 3.167 158 V HA 0.985 nan 4.120 nan 0.000 0.310 158 V C -2.175 173.757 176.094 -0.270 0.000 1.207 158 V CA -2.905 59.106 62.300 -0.482 0.000 1.059 158 V CB 3.718 34.733 31.823 -1.348 0.000 1.079 158 V HN 0.323 8.432 8.190 -0.136 0.000 0.446 159 S N 0.997 116.596 115.700 -0.168 0.000 2.543 159 S HA 0.362 nan 4.470 nan 0.000 0.271 159 S C -0.377 174.217 174.600 -0.009 0.000 1.148 159 S CA -1.202 56.964 58.200 -0.057 0.000 0.914 159 S CB 1.739 64.881 63.200 -0.095 0.000 1.096 159 S HN -0.167 8.063 8.310 -0.133 0.000 0.471 160 N N 0.806 119.474 118.700 -0.054 0.000 2.725 160 N HA -0.406 nan 4.740 nan 0.000 0.249 160 N C -0.964 174.502 175.510 -0.073 0.000 1.103 160 N CA 2.083 55.049 53.050 -0.141 0.000 0.707 160 N CB -1.159 36.901 38.487 -0.713 0.000 1.043 160 N HN 0.339 8.722 8.380 0.005 0.000 0.553 161 F N -1.144 118.653 119.950 -0.255 0.000 2.394 161 F HA 0.069 nan 4.527 nan 0.000 0.340 161 F C 0.352 176.023 175.800 -0.216 0.000 1.105 161 F CA -0.930 56.884 58.000 -0.309 0.000 1.124 161 F CB 1.131 39.915 39.000 -0.360 0.000 1.145 161 F HN -0.865 7.753 8.300 0.216 -0.188 0.505 162 N N 5.165 123.768 118.700 -0.161 0.000 2.424 162 N HA 0.057 nan 4.740 nan 0.000 0.257 162 N C 0.278 175.653 175.510 -0.226 0.000 1.250 162 N CA -0.874 52.085 53.050 -0.152 0.000 0.946 162 N CB 0.575 38.927 38.487 -0.225 0.000 1.175 162 N HN 0.502 9.072 8.380 -0.314 -0.379 0.477 163 H N -0.657 118.175 119.070 -0.397 0.000 2.457 163 H HA -0.273 nan 4.556 nan 0.000 0.297 163 H C 1.432 176.409 175.328 -0.585 0.000 1.092 163 H CA 3.256 58.844 56.048 -0.767 0.000 1.309 163 H CB -0.294 28.627 29.762 -1.401 0.000 1.382 163 H HN 0.594 8.611 8.280 -0.228 0.126 0.535 164 L N -0.543 120.122 121.223 -0.930 0.000 2.240 164 L HA -0.274 nan 4.340 nan 0.000 0.211 164 L C 2.400 179.152 176.870 -0.197 0.000 1.106 164 L CA 2.016 56.525 54.840 -0.552 0.000 0.793 164 L CB -0.458 41.285 42.059 -0.527 0.000 0.927 164 L HN -0.417 7.382 8.230 -0.944 -0.135 0.446 165 Q N -0.316 119.392 119.800 -0.152 0.000 2.096 165 Q HA -0.252 nan 4.340 nan 0.000 0.197 165 Q C 2.565 178.631 176.000 0.110 0.000 0.964 165 Q CA 3.395 59.222 55.803 0.040 0.000 0.838 165 Q CB 0.085 28.645 28.738 -0.297 0.000 0.906 165 Q HN -0.125 8.131 8.270 -0.264 -0.145 0.444 166 V N 0.738 120.685 119.914 0.056 0.000 2.332 166 V HA -0.470 nan 4.120 nan 0.000 0.248 166 V C 2.109 178.240 176.094 0.061 0.000 1.055 166 V CA 4.641 66.971 62.300 0.050 0.000 1.038 166 V CB -1.048 30.887 31.823 0.187 0.000 0.651 166 V HN 0.019 8.205 8.190 -0.007 0.000 0.450 167 E N -1.468 118.785 120.200 0.089 0.000 2.085 167 E HA -0.383 nan 4.350 nan 0.000 0.194 167 E C 2.481 179.111 176.600 0.050 0.000 0.994 167 E CA 3.088 59.540 56.400 0.087 0.000 0.801 167 E CB -0.803 28.929 29.700 0.054 0.000 0.743 167 E HN -0.221 8.158 8.360 0.032 0.000 0.453 168 K N -1.532 118.916 120.400 0.081 0.000 2.063 168 K HA -0.227 nan 4.320 nan 0.000 0.208 168 K C 2.066 178.712 176.600 0.075 0.000 1.048 168 K CA 2.340 58.687 56.287 0.101 0.000 0.928 168 K CB -0.526 32.106 32.500 0.220 0.000 0.713 168 K HN -0.629 7.594 8.250 0.091 0.082 0.442 169 I N -1.576 119.019 120.570 0.043 0.000 2.193 169 I HA -0.333 nan 4.170 nan 0.000 0.240 169 I C 2.150 178.178 176.117 -0.150 0.000 1.084 169 I CA 2.812 64.019 61.300 -0.154 0.000 1.365 169 I CB 0.283 37.983 38.000 -0.501 0.000 1.064 169 I HN -0.865 7.304 8.210 0.082 0.091 0.410 170 L N -0.409 120.744 121.223 -0.117 0.000 2.127 170 L HA -0.395 nan 4.340 nan 0.000 0.211 170 L C 1.678 178.527 176.870 -0.036 0.000 1.089 170 L CA 3.045 57.837 54.840 -0.079 0.000 0.757 170 L CB -0.513 41.517 42.059 -0.049 0.000 0.899 170 L HN 0.113 8.282 8.230 -0.102 0.000 0.434 171 N N -3.918 114.774 118.700 -0.013 0.000 2.276 171 N HA 0.046 nan 4.740 nan 0.000 0.212 171 N C -1.188 174.321 175.510 -0.000 0.000 1.127 171 N CA -0.089 52.959 53.050 -0.002 0.000 0.834 171 N CB 0.170 38.661 38.487 0.007 0.000 1.014 171 N HN -0.224 8.123 8.380 -0.008 0.028 0.491 172 K N 3.157 123.557 120.400 0.000 0.000 2.379 172 K HA 0.241 nan 4.320 nan 0.000 0.284 172 K C -1.469 175.144 176.600 0.022 0.000 1.044 172 K CA -1.837 54.461 56.287 0.018 0.000 0.974 172 K CB 0.551 33.074 32.500 0.039 0.000 0.962 172 K HN -0.230 7.832 8.250 -0.013 0.180 0.474 173 P HA -0.064 nan 4.420 nan 0.000 0.262 173 P C -0.014 177.299 177.300 0.023 0.000 1.199 173 P CA 0.927 64.035 63.100 0.015 0.000 0.763 173 P CB -0.489 31.217 31.700 0.010 0.000 0.790 174 G N 3.205 112.014 108.800 0.015 0.000 2.157 174 G HA2 -0.301 nan 3.960 nan 0.000 0.248 174 G HA3 -0.301 nan 3.960 nan 0.000 0.248 174 G C -0.103 174.811 174.900 0.023 0.000 0.979 174 G CA -0.251 44.858 45.100 0.014 0.000 0.650 174 G HN 0.086 8.381 8.290 0.008 0.000 0.529 175 L N 0.065 121.311 121.223 0.039 0.000 2.628 175 L HA -0.151 nan 4.340 nan 0.000 0.274 175 L C 0.330 177.200 176.870 -0.000 0.000 1.209 175 L CA 1.321 56.204 54.840 0.071 0.000 0.930 175 L CB 0.109 42.206 42.059 0.064 0.000 1.183 175 L HN -0.612 7.589 8.230 0.033 0.049 0.492 176 K N 7.185 127.557 120.400 -0.046 0.000 2.121 176 K HA -0.067 nan 4.320 nan 0.000 0.203 176 K C -0.254 176.090 176.600 -0.426 0.000 1.041 176 K CA 1.642 57.729 56.287 -0.333 0.000 0.969 176 K CB 1.159 33.314 32.500 -0.576 0.000 0.799 176 K HN 0.118 8.746 8.250 0.048 -0.349 0.456 177 Y N -2.727 117.713 120.300 0.234 0.000 2.462 177 Y HA 0.350 nan 4.550 nan 0.000 0.346 177 Y C -1.848 174.325 175.900 0.455 0.000 0.976 177 Y CA -1.847 56.441 58.100 0.314 0.000 1.044 177 Y CB 3.428 42.046 38.460 0.263 0.000 1.230 177 Y HN -0.457 8.258 8.280 0.214 -0.306 0.455 178 K N 0.948 121.631 120.400 0.472 0.000 2.139 178 K HA 0.572 nan 4.320 nan 0.000 0.243 178 K C -2.441 174.368 176.600 0.349 0.000 0.983 178 K CA -3.471 52.950 56.287 0.223 0.000 0.890 178 K CB -0.232 32.182 32.500 -0.144 0.000 1.090 178 K HN 0.099 8.669 8.250 0.534 0.000 0.445 179 P HA -0.243 nan 4.420 nan 0.000 0.261 179 P C -1.428 176.000 177.300 0.213 0.000 1.203 179 P CA 0.357 63.537 63.100 0.134 0.000 0.767 179 P CB -0.279 31.285 31.700 -0.227 0.000 0.785 180 A N 6.093 129.140 122.820 0.378 0.000 1.970 180 A HA -0.084 nan 4.320 nan 0.000 0.216 180 A C -1.398 176.303 177.584 0.195 0.000 1.170 180 A CA 2.116 54.386 52.037 0.388 0.000 0.645 180 A CB 0.950 20.117 19.000 0.279 0.000 0.816 180 A HN 0.648 9.054 8.150 0.427 0.000 0.447 181 V N -5.563 114.427 119.914 0.126 0.000 3.114 181 V HA 0.379 nan 4.120 nan 0.000 0.308 181 V C -2.188 173.910 176.094 0.007 0.000 1.168 181 V CA -1.112 61.228 62.300 0.067 0.000 1.015 181 V CB 3.880 35.756 31.823 0.088 0.000 1.050 181 V HN -0.687 7.557 8.190 0.137 0.028 0.433 182 N N 2.252 120.951 118.700 -0.001 0.000 2.519 182 N HA 0.382 nan 4.740 nan 0.000 0.286 182 N C -2.615 172.906 175.510 0.018 0.000 1.079 182 N CA -0.677 52.357 53.050 -0.026 0.000 0.878 182 N CB 3.037 41.517 38.487 -0.011 0.000 1.375 182 N HN 0.262 8.652 8.380 0.017 0.000 0.514 183 Q N 6.697 126.519 119.800 0.037 0.000 2.303 183 Q HA 0.756 nan 4.340 nan 0.000 0.257 183 Q C -1.215 174.873 176.000 0.147 0.000 0.941 183 Q CA -0.964 54.907 55.803 0.113 0.000 0.931 183 Q CB 1.713 30.541 28.738 0.151 0.000 1.215 183 Q HN 0.021 8.294 8.270 0.004 0.000 0.437 184 I N -0.560 120.024 120.570 0.024 0.000 3.191 184 I HA 0.505 nan 4.170 nan 0.000 0.313 184 I C -2.325 173.290 176.117 -0.836 0.000 1.193 184 I CA -2.344 58.809 61.300 -0.246 0.000 0.968 184 I CB 3.858 41.789 38.000 -0.115 0.000 1.262 184 I HN 1.010 9.226 8.210 0.009 0.000 0.456 185 E N 1.365 120.859 120.200 -1.176 0.000 2.257 185 E HA 0.136 nan 4.350 nan 0.000 0.278 185 E C -1.274 175.062 176.600 -0.439 0.000 1.049 185 E CA 0.663 56.457 56.400 -1.011 0.000 0.876 185 E CB 0.552 29.887 29.700 -0.608 0.000 1.035 185 E HN 0.321 8.217 8.360 -0.773 0.000 0.419 186 V N 6.790 126.545 119.914 -0.266 0.000 2.668 186 V HA 0.542 nan 4.120 nan 0.000 0.304 186 V C -1.673 174.387 176.094 -0.057 0.000 1.071 186 V CA -1.078 61.093 62.300 -0.216 0.000 0.894 186 V CB 1.775 33.489 31.823 -0.181 0.000 1.008 186 V HN 0.019 8.102 8.190 -0.179 0.000 0.425 187 H N 2.097 121.213 119.070 0.077 0.000 2.967 187 H HA 0.474 nan 4.556 nan 0.000 0.318 187 H C -2.462 173.051 175.328 0.308 0.000 1.375 187 H CA -1.655 54.501 56.048 0.179 0.000 1.132 187 H CB -0.026 29.796 29.762 0.101 0.000 1.848 187 H HN 0.590 8.560 8.280 -0.340 0.106 0.524 188 P HA -0.318 nan 4.420 nan 0.000 0.216 188 P C -0.255 177.334 177.300 0.481 0.000 1.154 188 P CA 2.883 66.194 63.100 0.352 0.000 0.865 188 P CB 0.173 31.956 31.700 0.139 0.000 0.789 189 Y N -7.488 113.099 120.300 0.479 0.000 2.632 189 Y HA -0.021 nan 4.550 nan 0.000 0.301 189 Y C -0.964 175.073 175.900 0.228 0.000 1.172 189 Y CA -1.784 56.572 58.100 0.426 0.000 1.328 189 Y CB -0.682 38.172 38.460 0.657 0.000 1.016 189 Y HN -0.229 8.307 8.280 0.428 0.000 0.529 190 L N -0.373 120.889 121.223 0.065 0.000 2.491 190 L HA 0.304 nan 4.340 nan 0.000 0.260 190 L C -1.206 175.581 176.870 -0.138 0.000 1.200 190 L CA 0.009 54.782 54.840 -0.111 0.000 0.882 190 L CB 0.616 42.472 42.059 -0.338 0.000 1.058 190 L HN 0.001 8.085 8.230 0.059 0.181 0.487 191 T N 1.885 116.451 114.554 0.020 0.000 3.088 191 T HA -0.021 nan 4.350 nan 0.000 0.259 191 T C 0.573 175.248 174.700 -0.042 0.000 1.122 191 T CA 1.286 63.410 62.100 0.039 0.000 1.095 191 T CB -0.006 68.956 68.868 0.157 0.000 0.930 191 T HN 0.028 8.482 8.240 0.077 -0.167 0.508 192 Q N -2.587 117.186 119.800 -0.046 0.000 2.439 192 Q HA -0.528 nan 4.340 nan 0.000 0.247 192 Q C 0.596 176.563 176.000 -0.055 0.000 0.899 192 Q CA 1.919 57.691 55.803 -0.051 0.000 1.201 192 Q CB -2.058 26.636 28.738 -0.075 0.000 1.608 192 Q HN 0.602 8.824 8.270 -0.028 0.031 0.563 193 E N -2.682 117.481 120.200 -0.063 0.000 2.219 193 E HA -0.379 nan 4.350 nan 0.000 0.198 193 E C 1.481 178.009 176.600 -0.120 0.000 0.998 193 E CA 2.459 58.812 56.400 -0.078 0.000 0.818 193 E CB -0.893 28.768 29.700 -0.065 0.000 0.741 193 E HN 0.527 8.800 8.360 -0.045 0.060 0.477 194 K N -0.112 120.164 120.400 -0.207 0.000 2.062 194 K HA -0.156 nan 4.320 nan 0.000 0.205 194 K C 2.269 178.747 176.600 -0.204 0.000 1.051 194 K CA 2.830 58.859 56.287 -0.430 0.000 0.941 194 K CB -0.565 31.313 32.500 -1.036 0.000 0.719 194 K HN -0.373 7.742 8.250 -0.179 0.028 0.440 195 L N 0.205 121.461 121.223 0.055 0.000 2.109 195 L HA -0.283 nan 4.340 nan 0.000 0.207 195 L C 1.878 178.869 176.870 0.202 0.000 1.086 195 L CA 2.816 57.836 54.840 0.300 0.000 0.760 195 L CB -0.077 42.125 42.059 0.238 0.000 0.910 195 L HN -0.554 7.681 8.230 0.007 0.000 0.437 196 I N -0.753 119.856 120.570 0.066 0.000 2.127 196 I HA -0.665 nan 4.170 nan 0.000 0.241 196 I C 1.513 177.640 176.117 0.016 0.000 1.075 196 I CA 4.747 66.058 61.300 0.019 0.000 1.334 196 I CB -0.414 37.561 38.000 -0.042 0.000 1.040 196 I HN 0.159 8.384 8.210 0.025 0.000 0.405 197 E N -0.242 119.959 120.200 0.001 0.000 2.085 197 E HA -0.424 nan 4.350 nan 0.000 0.194 197 E C 2.293 178.902 176.600 0.016 0.000 0.994 197 E CA 3.629 60.020 56.400 -0.015 0.000 0.801 197 E CB -0.142 29.531 29.700 -0.046 0.000 0.743 197 E HN -0.400 7.948 8.360 -0.020 0.000 0.453 198 Y N 0.179 120.480 120.300 0.002 0.000 2.097 198 Y HA -0.408 nan 4.550 nan 0.000 0.282 198 Y C 2.698 178.616 175.900 0.029 0.000 1.152 198 Y CA 3.674 61.804 58.100 0.050 0.000 1.136 198 Y CB -0.107 38.456 38.460 0.173 0.000 0.975 198 Y HN -0.209 8.201 8.280 0.217 0.000 0.498 199 C N -0.475 118.787 119.300 -0.064 0.000 2.432 199 C HA -0.448 nan 4.460 nan 0.000 0.277 199 C C 2.212 177.098 174.990 -0.172 0.000 1.249 199 C CA 4.523 63.460 59.018 -0.135 0.000 1.725 199 C CB -1.663 26.094 27.740 0.029 0.000 2.028 199 C HN 0.216 8.555 8.230 0.182 0.000 0.477 200 K N -0.282 120.054 120.400 -0.107 0.000 2.063 200 K HA -0.387 nan 4.320 nan 0.000 0.208 200 K C 3.010 179.533 176.600 -0.128 0.000 1.048 200 K CA 3.413 59.642 56.287 -0.096 0.000 0.928 200 K CB -0.248 32.211 32.500 -0.069 0.000 0.713 200 K HN 0.483 8.694 8.250 -0.065 0.000 0.442 201 S N -0.506 115.096 115.700 -0.163 0.000 2.442 201 S HA -0.167 nan 4.470 nan 0.000 0.236 201 S C 0.805 175.282 174.600 -0.206 0.000 1.007 201 S CA 3.069 61.172 58.200 -0.161 0.000 0.965 201 S CB -0.318 62.793 63.200 -0.149 0.000 0.773 201 S HN 0.033 8.246 8.310 -0.162 0.000 0.504 202 K N -0.688 119.531 120.400 -0.302 0.000 2.393 202 K HA 0.154 nan 4.320 nan 0.000 0.193 202 K C -0.216 176.264 176.600 -0.199 0.000 1.026 202 K CA -0.958 55.157 56.287 -0.288 0.000 1.064 202 K CB 0.395 32.632 32.500 -0.438 0.000 0.833 202 K HN -0.649 7.239 8.250 -0.367 0.142 0.521 203 G N -1.268 107.443 108.800 -0.148 0.000 2.142 203 G HA2 -0.364 nan 3.960 nan 0.000 0.225 203 G HA3 -0.364 nan 3.960 nan 0.000 0.225 203 G C -0.726 174.148 174.900 -0.044 0.000 1.015 203 G CA 0.137 45.188 45.100 -0.083 0.000 0.716 203 G HN -0.139 7.872 8.290 -0.155 0.186 0.508 204 I N 0.075 120.607 120.570 -0.064 0.000 2.339 204 I HA 0.173 nan 4.170 nan 0.000 0.290 204 I C -0.523 175.590 176.117 -0.006 0.000 0.994 204 I CA -0.408 60.880 61.300 -0.020 0.000 1.191 204 I CB 1.187 39.153 38.000 -0.057 0.000 1.343 204 I HN -0.227 7.820 8.210 -0.103 0.101 0.458 205 V N 8.254 128.182 119.914 0.024 0.000 2.811 205 V HA 0.035 nan 4.120 nan 0.000 0.302 205 V C -1.297 174.800 176.094 0.004 0.000 1.063 205 V CA 0.402 62.705 62.300 0.005 0.000 1.088 205 V CB 0.667 32.494 31.823 0.006 0.000 0.982 205 V HN 0.032 8.256 8.190 0.058 0.000 0.485 206 V N 4.722 124.630 119.914 -0.010 0.000 2.513 206 V HA 0.479 nan 4.120 nan 0.000 0.299 206 V C -0.950 175.144 176.094 0.001 0.000 1.035 206 V CA -0.990 61.306 62.300 -0.006 0.000 0.889 206 V CB 2.767 34.574 31.823 -0.026 0.000 0.988 206 V HN 0.491 8.666 8.190 -0.024 0.000 0.440 207 T N 7.933 122.506 114.554 0.032 0.000 2.809 207 T HA 0.634 nan 4.350 nan 0.000 0.284 207 T C -1.919 172.820 174.700 0.066 0.000 0.992 207 T CA -0.992 61.152 62.100 0.073 0.000 0.957 207 T CB 1.678 70.629 68.868 0.139 0.000 0.942 207 T HN 0.038 8.299 8.240 0.036 0.000 0.439 208 A N 7.355 130.200 122.820 0.041 0.000 2.269 208 A HA 0.754 nan 4.320 nan 0.000 0.302 208 A C -1.762 175.900 177.584 0.130 0.000 1.266 208 A CA -1.633 50.408 52.037 0.006 0.000 0.894 208 A CB 1.102 20.076 19.000 -0.043 0.000 1.147 208 A HN 0.993 9.167 8.150 0.039 0.000 0.537 209 Y N 1.098 121.453 120.300 0.092 0.000 2.519 209 Y HA 0.350 nan 4.550 nan 0.000 0.324 209 Y C -0.359 175.640 175.900 0.165 0.000 1.214 209 Y CA -3.721 54.458 58.100 0.132 0.000 1.260 209 Y CB 1.235 39.780 38.460 0.142 0.000 1.311 209 Y HN 0.712 8.837 8.280 -0.080 0.108 0.505 210 S N -1.504 114.509 115.700 0.523 0.000 3.550 210 S HA -0.385 nan 4.470 nan 0.000 0.372 210 S C -1.170 173.579 174.600 0.247 0.000 0.966 210 S CA -0.007 58.416 58.200 0.371 0.000 1.229 210 S CB -1.550 61.938 63.200 0.480 0.000 0.917 210 S HN 0.869 9.484 8.310 0.509 0.000 0.496 211 P HA -0.157 nan 4.420 nan 0.000 0.218 211 P C -0.534 176.845 177.300 0.130 0.000 1.148 211 P CA 1.726 64.927 63.100 0.168 0.000 0.822 211 P CB 0.188 31.967 31.700 0.131 0.000 0.784 212 L N -7.897 113.373 121.223 0.078 0.000 2.741 212 L HA 0.268 nan 4.340 nan 0.000 0.237 212 L C 0.064 176.910 176.870 -0.040 0.000 1.178 212 L CA -0.450 54.402 54.840 0.020 0.000 0.973 212 L CB -0.614 41.462 42.059 0.027 0.000 1.255 212 L HN -0.668 7.586 8.230 0.096 0.032 0.498 213 G N -0.262 108.476 108.800 -0.103 0.000 2.179 213 G HA2 -0.419 nan 3.960 nan 0.000 0.257 213 G HA3 -0.419 nan 3.960 nan 0.000 0.257 213 G C -0.574 174.289 174.900 -0.061 0.000 1.010 213 G CA 0.404 45.364 45.100 -0.233 0.000 0.736 213 G HN -0.201 7.873 8.290 -0.045 0.189 0.513 214 S N -2.838 112.863 115.700 0.000 0.000 3.484 214 S HA -0.326 nan 4.470 nan 0.000 0.384 214 S C -1.107 173.447 174.600 -0.078 0.000 0.932 214 S CA -0.483 57.705 58.200 -0.021 0.000 1.293 214 S CB -0.357 62.869 63.200 0.043 0.000 0.919 214 S HN 0.031 8.302 8.310 0.021 0.051 0.540 215 P HA -0.163 nan 4.420 nan 0.000 0.217 215 P C -0.670 176.556 177.300 -0.124 0.000 1.151 215 P CA 1.770 64.835 63.100 -0.058 0.000 0.849 215 P CB -0.260 31.414 31.700 -0.044 0.000 0.787 216 D N -5.521 114.766 120.400 -0.189 0.000 2.319 216 D HA -0.064 nan 4.640 nan 0.000 0.230 216 D C -0.291 175.758 176.300 -0.419 0.000 1.094 216 D CA -0.668 53.173 54.000 -0.265 0.000 0.856 216 D CB -0.910 39.730 40.800 -0.267 0.000 0.915 216 D HN 0.086 8.322 8.370 -0.176 0.028 0.517 217 R N 0.471 120.683 120.500 -0.480 0.000 2.590 217 R HA 0.152 nan 4.340 nan 0.000 0.274 217 R C -0.715 175.144 176.300 -0.736 0.000 1.061 217 R CA -0.827 54.799 56.100 -0.790 0.000 1.081 217 R CB -0.984 28.773 30.300 -0.904 0.000 0.984 217 R HN -0.462 7.522 8.270 -0.353 0.074 0.448 218 P HA -0.196 nan 4.420 nan 0.000 0.215 218 P C -0.155 177.072 177.300 -0.122 0.000 1.157 218 P CA 2.068 64.989 63.100 -0.299 0.000 0.874 218 P CB -0.175 31.478 31.700 -0.078 0.000 0.790 219 W N -6.557 114.775 121.300 0.054 0.000 3.391 219 W HA 0.073 nan 4.660 nan 0.000 0.275 219 W C -1.225 175.342 176.519 0.079 0.000 1.318 219 W CA -2.300 55.083 57.345 0.063 0.000 1.665 219 W CB -1.979 27.528 29.460 0.078 0.000 1.078 219 W HN -0.482 7.338 8.180 -0.600 0.000 0.732 220 A N 2.074 124.879 122.820 -0.025 0.000 2.639 220 A HA -0.109 nan 4.320 nan 0.000 0.295 220 A C -0.160 177.487 177.584 0.105 0.000 1.443 220 A CA 0.068 52.135 52.037 0.049 0.000 1.117 220 A CB -0.582 18.390 19.000 -0.046 0.000 1.098 220 A HN -0.626 7.337 8.150 -0.157 0.093 0.552 221 K N 6.081 126.583 120.400 0.171 0.000 2.350 221 K HA 0.100 nan 4.320 nan 0.000 0.279 221 K C -1.348 175.312 176.600 0.099 0.000 1.027 221 K CA -3.138 53.226 56.287 0.129 0.000 0.969 221 K CB -0.025 32.562 32.500 0.146 0.000 0.954 221 K HN -0.417 8.085 8.250 0.246 -0.104 0.474 222 P HA -0.118 nan 4.420 nan 0.000 0.226 222 P C -0.347 176.971 177.300 0.031 0.000 1.146 222 P CA 1.406 64.529 63.100 0.040 0.000 0.773 222 P CB 0.406 32.121 31.700 0.025 0.000 0.772 223 E N -0.996 119.225 120.200 0.036 0.000 3.012 223 E HA 0.250 nan 4.350 nan 0.000 0.228 223 E C -1.487 175.114 176.600 0.001 0.000 1.184 223 E CA -1.109 55.295 56.400 0.008 0.000 1.407 223 E CB -1.501 28.202 29.700 0.005 0.000 1.438 223 E HN 0.221 8.533 8.360 0.057 0.082 0.435 224 D N 1.917 122.325 120.400 0.013 0.000 2.619 224 D HA 0.314 nan 4.640 nan 0.000 0.241 224 D C -2.274 173.959 176.300 -0.112 0.000 1.087 224 D CA -2.490 51.506 54.000 -0.006 0.000 0.851 224 D CB 2.103 43.058 40.800 0.258 0.000 1.474 224 D HN -0.721 7.600 8.370 0.025 0.064 0.478 225 P HA 0.027 nan 4.420 nan 0.000 0.270 225 P C -1.181 176.139 177.300 0.034 0.000 1.242 225 P CA -0.165 62.793 63.100 -0.236 0.000 0.768 225 P CB 0.674 32.100 31.700 -0.456 0.000 0.820 226 S N 2.492 118.225 115.700 0.055 0.000 2.416 226 S HA 0.039 nan 4.470 nan 0.000 0.287 226 S C 0.609 175.228 174.600 0.031 0.000 1.139 226 S CA -1.718 56.524 58.200 0.070 0.000 1.058 226 S CB 0.256 63.475 63.200 0.031 0.000 0.967 226 S HN 0.070 8.387 8.310 0.012 0.000 0.495 227 L N 6.158 127.365 121.223 -0.026 0.000 2.079 227 L HA -0.317 nan 4.340 nan 0.000 0.210 227 L C 2.072 178.883 176.870 -0.098 0.000 1.081 227 L CA 2.821 57.551 54.840 -0.184 0.000 0.752 227 L CB -0.086 41.813 42.059 -0.267 0.000 0.896 227 L HN 0.637 8.884 8.230 0.028 0.000 0.433 228 L N -3.169 118.026 121.223 -0.047 0.000 2.093 228 L HA -0.271 nan 4.340 nan 0.000 0.208 228 L C 1.178 178.033 176.870 -0.025 0.000 1.085 228 L CA 2.496 57.319 54.840 -0.029 0.000 0.755 228 L CB -0.238 41.812 42.059 -0.015 0.000 0.904 228 L HN -0.273 7.922 8.230 -0.031 0.016 0.435 229 E N -4.834 115.353 120.200 -0.021 0.000 2.474 229 E HA 0.020 nan 4.350 nan 0.000 0.195 229 E C -0.728 175.856 176.600 -0.027 0.000 1.039 229 E CA -0.719 55.670 56.400 -0.019 0.000 0.881 229 E CB -0.214 29.479 29.700 -0.013 0.000 0.970 229 E HN -0.590 7.667 8.360 -0.016 0.093 0.486 230 D N 2.187 122.563 120.400 -0.040 0.000 2.349 230 D HA 0.073 nan 4.640 nan 0.000 0.266 230 D C -0.243 176.018 176.300 -0.066 0.000 1.293 230 D CA -2.209 51.757 54.000 -0.058 0.000 0.926 230 D CB 0.546 41.293 40.800 -0.089 0.000 1.090 230 D HN -0.869 7.287 8.370 -0.048 0.186 0.502 231 P HA -0.234 nan 4.420 nan 0.000 0.217 231 P C 1.463 178.752 177.300 -0.019 0.000 1.148 231 P CA 2.097 65.180 63.100 -0.028 0.000 0.828 231 P CB 0.144 31.831 31.700 -0.021 0.000 0.783 232 R N -2.051 118.423 120.500 -0.044 0.000 2.073 232 R HA -0.260 nan 4.340 nan 0.000 0.234 232 R C 2.570 178.890 176.300 0.033 0.000 1.134 232 R CA 3.413 59.513 56.100 -0.000 0.000 0.952 232 R CB -0.325 29.930 30.300 -0.076 0.000 0.850 232 R HN -0.632 7.553 8.270 -0.082 0.036 0.433 233 I N -1.191 119.360 120.570 -0.032 0.000 2.761 233 I HA -0.334 nan 4.170 nan 0.000 0.261 233 I C 1.843 177.968 176.117 0.014 0.000 1.198 233 I CA 2.797 64.101 61.300 0.006 0.000 1.482 233 I CB -0.603 37.366 38.000 -0.052 0.000 1.100 233 I HN -0.129 8.017 8.210 -0.107 0.000 0.445 234 K N 0.551 120.951 120.400 0.001 0.000 2.097 234 K HA -0.339 nan 4.320 nan 0.000 0.205 234 K C 2.077 178.696 176.600 0.033 0.000 1.050 234 K CA 3.740 60.034 56.287 0.012 0.000 0.938 234 K CB -0.190 32.310 32.500 0.001 0.000 0.718 234 K HN -0.068 8.100 8.250 -0.019 0.071 0.442 235 A N 0.361 123.205 122.820 0.040 0.000 1.855 235 A HA -0.220 nan 4.320 nan 0.000 0.215 235 A C 1.958 179.594 177.584 0.087 0.000 1.191 235 A CA 3.176 55.245 52.037 0.054 0.000 0.613 235 A CB -0.835 18.197 19.000 0.053 0.000 0.829 235 A HN 0.149 8.123 8.150 0.031 0.195 0.442 236 I N -1.662 118.976 120.570 0.113 0.000 2.286 236 I HA -0.411 nan 4.170 nan 0.000 0.248 236 I C 1.488 177.756 176.117 0.252 0.000 1.115 236 I CA 2.202 63.611 61.300 0.182 0.000 1.392 236 I CB -0.627 37.462 38.000 0.148 0.000 1.065 236 I HN -0.270 7.999 8.210 0.099 0.000 0.418 237 A N -1.125 121.781 122.820 0.143 0.000 1.930 237 A HA -0.295 nan 4.320 nan 0.000 0.217 237 A C 1.851 179.507 177.584 0.120 0.000 1.175 237 A CA 2.993 55.103 52.037 0.122 0.000 0.627 237 A CB -0.803 18.225 19.000 0.047 0.000 0.815 237 A HN -0.150 8.054 8.150 0.094 0.003 0.443 238 A N -1.274 121.595 122.820 0.081 0.000 1.883 238 A HA -0.306 nan 4.320 nan 0.000 0.217 238 A C 2.658 180.265 177.584 0.039 0.000 1.186 238 A CA 2.904 54.968 52.037 0.045 0.000 0.624 238 A CB -0.781 18.236 19.000 0.030 0.000 0.822 238 A HN 0.174 8.187 8.150 0.074 0.181 0.444 239 K N -1.449 118.985 120.400 0.055 0.000 2.160 239 K HA -0.339 nan 4.320 nan 0.000 0.206 239 K C 1.832 178.351 176.600 -0.134 0.000 1.047 239 K CA 2.678 58.946 56.287 -0.032 0.000 0.930 239 K CB -0.105 32.373 32.500 -0.037 0.000 0.720 239 K HN -0.244 8.059 8.250 0.089 0.000 0.450 240 Y N -5.143 115.146 120.300 -0.018 0.000 2.517 240 Y HA -0.097 nan 4.550 nan 0.000 0.281 240 Y C -1.053 174.769 175.900 -0.129 0.000 1.125 240 Y CA 0.732 58.797 58.100 -0.057 0.000 1.283 240 Y CB 0.187 38.616 38.460 -0.051 0.000 1.042 240 Y HN -0.785 7.542 8.280 0.288 0.125 0.547 241 N N -1.103 117.607 118.700 0.017 0.000 2.696 241 N HA -0.327 nan 4.740 nan 0.000 0.256 241 N C -1.312 174.146 175.510 -0.086 0.000 1.031 241 N CA 1.020 54.051 53.050 -0.032 0.000 0.730 241 N CB -0.827 37.635 38.487 -0.042 0.000 0.894 241 N HN -0.436 7.787 8.380 0.040 0.181 0.544 242 K N -1.811 118.538 120.400 -0.085 0.000 2.499 242 K HA 0.612 nan 4.320 nan 0.000 0.277 242 K C -1.497 175.061 176.600 -0.069 0.000 1.025 242 K CA -1.667 54.520 56.287 -0.166 0.000 0.900 242 K CB 3.629 35.894 32.500 -0.391 0.000 1.494 242 K HN -0.673 7.561 8.250 -0.027 0.000 0.442 243 T N -2.531 111.994 114.554 -0.048 0.000 2.936 243 T HA 0.429 nan 4.350 nan 0.000 0.282 243 T C 1.126 175.829 174.700 0.006 0.000 1.003 243 T CA -1.576 60.518 62.100 -0.009 0.000 1.005 243 T CB 2.586 71.456 68.868 0.004 0.000 1.097 243 T HN 0.300 8.778 8.240 -0.062 -0.275 0.532 244 T N 3.334 117.894 114.554 0.009 0.000 2.665 244 T HA -0.365 nan 4.350 nan 0.000 0.268 244 T C 1.235 175.948 174.700 0.023 0.000 1.035 244 T CA 4.454 66.559 62.100 0.009 0.000 1.151 244 T CB -0.737 68.128 68.868 -0.005 0.000 0.862 244 T HN 0.528 8.772 8.240 0.005 0.000 0.438 245 A N 1.041 123.878 122.820 0.028 0.000 1.873 245 A HA -0.392 nan 4.320 nan 0.000 0.218 245 A C 2.018 179.644 177.584 0.070 0.000 1.193 245 A CA 3.160 55.225 52.037 0.047 0.000 0.629 245 A CB -1.107 17.922 19.000 0.048 0.000 0.826 245 A HN 0.294 8.457 8.150 0.021 0.000 0.447 246 Q N -2.334 117.510 119.800 0.074 0.000 2.096 246 Q HA -0.352 nan 4.340 nan 0.000 0.204 246 Q C 2.483 178.603 176.000 0.200 0.000 0.982 246 Q CA 3.205 59.083 55.803 0.125 0.000 0.850 246 Q CB 0.077 28.860 28.738 0.075 0.000 0.901 246 Q HN -0.633 7.668 8.270 0.051 0.000 0.422 247 V N 1.134 121.137 119.914 0.149 0.000 2.591 247 V HA -0.228 nan 4.120 nan 0.000 0.249 247 V C 0.926 177.074 176.094 0.090 0.000 1.053 247 V CA 3.331 65.709 62.300 0.131 0.000 1.068 247 V CB -0.477 31.363 31.823 0.028 0.000 0.689 247 V HN -0.122 8.119 8.190 0.085 0.000 0.462 248 L N -0.356 120.918 121.223 0.086 0.000 2.201 248 L HA -0.374 nan 4.340 nan 0.000 0.212 248 L C 1.909 178.867 176.870 0.147 0.000 1.105 248 L CA 3.253 58.167 54.840 0.124 0.000 0.775 248 L CB -0.088 42.020 42.059 0.081 0.000 0.913 248 L HN 0.089 8.283 8.230 0.071 0.078 0.440 249 I N -2.213 118.413 120.570 0.093 0.000 2.585 249 I HA -0.284 nan 4.170 nan 0.000 0.254 249 I C 1.490 177.589 176.117 -0.029 0.000 1.129 249 I CA 2.966 64.290 61.300 0.040 0.000 1.455 249 I CB 0.068 38.088 38.000 0.034 0.000 1.111 249 I HN 0.021 8.177 8.210 0.092 0.109 0.433 250 R N -0.166 120.311 120.500 -0.039 0.000 2.081 250 R HA -0.316 nan 4.340 nan 0.000 0.235 250 R C 2.149 178.387 176.300 -0.103 0.000 1.131 250 R CA 2.363 58.346 56.100 -0.194 0.000 0.960 250 R CB -0.715 29.356 30.300 -0.381 0.000 0.856 250 R HN -0.193 7.917 8.270 0.036 0.181 0.436 251 F N 0.877 120.734 119.950 -0.155 0.000 2.032 251 F HA -0.246 nan 4.527 nan 0.000 0.297 251 F C -1.829 173.912 175.800 -0.099 0.000 1.125 251 F CA 4.596 62.529 58.000 -0.111 0.000 1.202 251 F CB -2.774 36.194 39.000 -0.053 0.000 0.958 251 F HN 0.086 8.489 8.300 0.171 0.000 0.491 252 P HA -0.293 nan 4.420 nan 0.000 0.216 252 P C 2.033 179.186 177.300 -0.244 0.000 1.153 252 P CA 3.113 66.000 63.100 -0.356 0.000 0.858 252 P CB -0.282 31.292 31.700 -0.211 0.000 0.789 253 M N -3.179 116.299 119.600 -0.204 0.000 2.080 253 M HA -0.413 nan 4.480 nan 0.000 0.260 253 M C 2.675 178.861 176.300 -0.189 0.000 1.068 253 M CA 4.251 59.426 55.300 -0.208 0.000 1.109 253 M CB -0.465 31.962 32.600 -0.288 0.000 1.342 253 M HN -0.759 7.418 8.290 -0.188 0.000 0.405 254 Q N -1.156 118.533 119.800 -0.185 0.000 2.170 254 Q HA -0.278 nan 4.340 nan 0.000 0.203 254 Q C 1.989 177.911 176.000 -0.129 0.000 0.976 254 Q CA 2.667 58.384 55.803 -0.144 0.000 0.858 254 Q CB -0.128 28.546 28.738 -0.106 0.000 0.907 254 Q HN -0.080 8.076 8.270 -0.190 0.000 0.433 255 R N -3.959 116.435 120.500 -0.176 0.000 2.325 255 R HA 0.010 nan 4.340 nan 0.000 0.214 255 R C -0.776 175.436 176.300 -0.147 0.000 0.961 255 R CA -0.335 55.660 56.100 -0.174 0.000 1.086 255 R CB -0.461 29.675 30.300 -0.274 0.000 1.037 255 R HN -0.538 7.477 8.270 -0.227 0.119 0.493 256 N N -2.381 116.238 118.700 -0.135 0.000 2.783 256 N HA -0.393 nan 4.740 nan 0.000 0.247 256 N C -1.520 173.927 175.510 -0.105 0.000 1.089 256 N CA 1.352 54.335 53.050 -0.111 0.000 0.690 256 N CB -1.084 37.348 38.487 -0.092 0.000 0.991 256 N HN -0.035 8.053 8.380 -0.143 0.207 0.552 257 L N -4.277 116.874 121.223 -0.121 0.000 2.362 257 L HA 0.352 nan 4.340 nan 0.000 0.271 257 L C -0.454 176.371 176.870 -0.075 0.000 1.002 257 L CA -1.610 53.170 54.840 -0.100 0.000 0.818 257 L CB 2.612 44.593 42.059 -0.131 0.000 1.298 257 L HN -0.307 7.837 8.230 -0.144 0.000 0.420 258 I N 2.042 122.593 120.570 -0.032 0.000 2.556 258 I HA 0.009 nan 4.170 nan 0.000 0.284 258 I C -0.649 175.493 176.117 0.043 0.000 1.114 258 I CA -0.386 60.924 61.300 0.016 0.000 1.418 258 I CB -0.364 37.664 38.000 0.046 0.000 1.394 258 I HN 0.523 8.716 8.210 -0.029 0.000 0.552 259 V N 4.725 124.672 119.914 0.055 0.000 2.513 259 V HA 0.726 nan 4.120 nan 0.000 0.299 259 V C -0.801 175.365 176.094 0.121 0.000 1.035 259 V CA -2.004 60.335 62.300 0.065 0.000 0.889 259 V CB 0.967 32.800 31.823 0.016 0.000 0.988 259 V HN 0.989 9.210 8.190 0.052 0.000 0.440 260 I N -1.580 119.073 120.570 0.139 0.000 2.833 260 I HA 0.611 nan 4.170 nan 0.000 0.286 260 I C -2.416 173.792 176.117 0.151 0.000 1.287 260 I CA -3.485 57.893 61.300 0.130 0.000 1.046 260 I CB -0.017 38.047 38.000 0.108 0.000 1.612 260 I HN -0.393 7.907 8.210 0.150 0.000 0.585 261 P HA 0.009 nan 4.420 nan 0.000 0.271 261 P C -1.287 176.085 177.300 0.121 0.000 1.216 261 P CA -0.518 62.668 63.100 0.144 0.000 0.776 261 P CB 0.882 32.669 31.700 0.145 0.000 0.881 262 K N 2.645 123.094 120.400 0.081 0.000 2.182 262 K HA 0.447 nan 4.320 nan 0.000 0.262 262 K C -1.600 175.001 176.600 0.002 0.000 0.957 262 K CA -1.191 55.115 56.287 0.030 0.000 0.842 262 K CB 1.845 34.347 32.500 0.002 0.000 1.099 262 K HN 0.054 8.352 8.250 0.080 0.000 0.438 263 S N 3.968 119.655 115.700 -0.022 0.000 2.542 263 S HA 0.191 nan 4.470 nan 0.000 0.276 263 S C -0.746 173.818 174.600 -0.060 0.000 1.148 263 S CA -0.148 58.031 58.200 -0.035 0.000 0.886 263 S CB 1.777 64.974 63.200 -0.005 0.000 1.109 263 S HN 0.123 8.414 8.310 -0.032 0.000 0.458 264 V N -3.376 116.501 119.914 -0.063 0.000 3.643 264 V HA 0.203 nan 4.120 nan 0.000 0.280 264 V C -0.056 176.006 176.094 -0.053 0.000 1.351 264 V CA -0.349 61.913 62.300 -0.064 0.000 1.073 264 V CB 0.250 32.034 31.823 -0.066 0.000 0.863 264 V HN 0.089 8.241 8.190 -0.063 0.000 0.436 265 T N 5.913 120.442 114.554 -0.041 0.000 2.761 265 T HA 0.385 nan 4.350 nan 0.000 0.296 265 T C -1.706 172.981 174.700 -0.021 0.000 0.934 265 T CA -1.263 60.820 62.100 -0.028 0.000 1.091 265 T CB -0.569 68.287 68.868 -0.020 0.000 0.896 265 T HN -0.460 7.757 8.240 -0.038 0.000 0.515 266 P HA -0.281 nan 4.420 nan 0.000 0.216 266 P C 1.262 178.567 177.300 0.008 0.000 1.153 266 P CA 2.871 65.961 63.100 -0.018 0.000 0.858 266 P CB -0.074 31.615 31.700 -0.018 0.000 0.789 267 E N -3.257 116.951 120.200 0.014 0.000 2.051 267 E HA -0.274 nan 4.350 nan 0.000 0.192 267 E C 2.614 179.244 176.600 0.051 0.000 0.991 267 E CA 3.327 59.745 56.400 0.030 0.000 0.799 267 E CB -1.409 28.304 29.700 0.021 0.000 0.748 267 E HN 0.751 9.113 8.360 0.004 0.000 0.449 268 R N -0.894 119.631 120.500 0.042 0.000 2.090 268 R HA -0.177 nan 4.340 nan 0.000 0.228 268 R C 2.578 178.938 176.300 0.099 0.000 1.110 268 R CA 2.618 58.754 56.100 0.059 0.000 0.973 268 R CB -0.164 30.157 30.300 0.035 0.000 0.869 268 R HN -0.699 7.570 8.270 0.023 0.015 0.440 269 I N -0.092 120.524 120.570 0.076 0.000 2.226 269 I HA -0.489 nan 4.170 nan 0.000 0.245 269 I C 1.584 177.853 176.117 0.254 0.000 1.100 269 I CA 3.687 65.053 61.300 0.110 0.000 1.374 269 I CB -0.358 37.607 38.000 -0.059 0.000 1.057 269 I HN 0.037 8.267 8.210 0.033 0.000 0.413 270 A N -1.899 121.026 122.820 0.175 0.000 1.930 270 A HA -0.322 nan 4.320 nan 0.000 0.217 270 A C 1.793 179.522 177.584 0.242 0.000 1.175 270 A CA 2.927 55.090 52.037 0.210 0.000 0.627 270 A CB -0.953 18.123 19.000 0.126 0.000 0.815 270 A HN -0.145 8.068 8.150 0.106 0.000 0.443 271 E N -0.920 119.389 120.200 0.182 0.000 2.051 271 E HA -0.336 nan 4.350 nan 0.000 0.192 271 E C 2.744 179.464 176.600 0.200 0.000 0.991 271 E CA 2.945 59.439 56.400 0.156 0.000 0.799 271 E CB 0.017 29.780 29.700 0.105 0.000 0.748 271 E HN -0.042 8.328 8.360 0.147 0.078 0.449 272 N N -1.394 117.451 118.700 0.242 0.000 2.519 272 N HA -0.225 nan 4.740 nan 0.000 0.186 272 N C 1.480 177.172 175.510 0.303 0.000 1.062 272 N CA 2.397 55.603 53.050 0.259 0.000 0.910 272 N CB -0.252 38.416 38.487 0.302 0.000 0.958 272 N HN 0.123 8.645 8.380 0.237 0.000 0.445 273 F N -0.540 119.505 119.950 0.158 0.000 2.698 273 F HA 0.057 nan 4.527 nan 0.000 0.295 273 F C -0.112 175.821 175.800 0.221 0.000 1.124 273 F CA 0.372 58.436 58.000 0.107 0.000 1.426 273 F CB 1.508 40.538 39.000 0.051 0.000 1.120 273 F HN -0.946 7.492 8.300 0.485 0.154 0.583 274 Q N 0.581 120.541 119.800 0.267 0.000 3.184 274 Q HA -0.012 nan 4.340 nan 0.000 0.288 274 Q C -0.493 175.623 176.000 0.192 0.000 1.412 274 Q CA 0.546 56.468 55.803 0.197 0.000 0.991 274 Q CB -1.433 27.403 28.738 0.163 0.000 1.688 274 Q HN -0.155 8.163 8.270 0.291 0.126 0.554 275 V N -7.962 112.062 119.914 0.184 0.000 3.359 275 V HA 0.243 nan 4.120 nan 0.000 0.270 275 V C 0.629 176.738 176.094 0.024 0.000 1.583 275 V CA 0.059 62.486 62.300 0.210 0.000 1.019 275 V CB 1.354 33.160 31.823 -0.028 0.000 0.831 275 V HN -0.212 8.010 8.190 0.173 0.072 0.426 276 F N 3.173 123.074 119.950 -0.082 0.000 2.811 276 F HA 0.111 nan 4.527 nan 0.000 0.292 276 F C -0.213 175.571 175.800 -0.025 0.000 1.240 276 F CA 0.355 58.281 58.000 -0.123 0.000 1.422 276 F CB -1.368 37.506 39.000 -0.210 0.000 1.045 276 F HN -0.166 8.368 8.300 0.391 0.000 0.512 277 D N -1.037 119.512 120.400 0.247 0.000 2.563 277 D HA 0.085 nan 4.640 nan 0.000 0.256 277 D C -0.789 175.717 176.300 0.344 0.000 1.400 277 D CA -0.170 53.978 54.000 0.246 0.000 0.800 277 D CB 1.343 42.274 40.800 0.218 0.000 1.145 277 D HN -0.272 8.197 8.370 0.307 0.085 0.501 278 F N -3.315 116.662 119.950 0.044 0.000 2.693 278 F HA 0.375 nan 4.527 nan 0.000 0.309 278 F C -2.289 173.538 175.800 0.046 0.000 1.129 278 F CA -0.828 57.219 58.000 0.077 0.000 0.948 278 F CB 1.452 40.529 39.000 0.129 0.000 1.315 278 F HN -0.844 7.508 8.300 0.087 0.000 0.447 279 E N 1.023 121.238 120.200 0.026 0.000 2.288 279 E HA 0.480 nan 4.350 nan 0.000 0.268 279 E C -1.975 174.668 176.600 0.071 0.000 0.885 279 E CA -1.402 54.928 56.400 -0.115 0.000 0.767 279 E CB 3.225 32.912 29.700 -0.022 0.000 1.220 279 E HN 0.309 8.849 8.360 0.299 0.000 0.427 280 L N 2.574 123.749 121.223 -0.079 0.000 2.292 280 L HA 0.308 nan 4.340 nan 0.000 0.284 280 L C -0.325 176.615 176.870 0.115 0.000 1.065 280 L CA -0.555 54.294 54.840 0.015 0.000 0.806 280 L CB 0.926 42.909 42.059 -0.126 0.000 1.175 280 L HN 0.454 8.982 8.230 -0.171 -0.401 0.431 281 S N 4.874 120.708 115.700 0.223 0.000 2.580 281 S HA 0.332 nan 4.470 nan 0.000 0.274 281 S C -0.763 173.885 174.600 0.080 0.000 1.329 281 S CA -2.503 55.773 58.200 0.127 0.000 1.036 281 S CB 0.248 63.523 63.200 0.126 0.000 0.919 281 S HN 0.326 9.067 8.310 0.400 -0.191 0.515 282 P HA -0.233 nan 4.420 nan 0.000 0.218 282 P C 1.190 178.502 177.300 0.021 0.000 1.146 282 P CA 2.558 65.674 63.100 0.028 0.000 0.820 282 P CB -0.009 31.701 31.700 0.017 0.000 0.778 283 E N -1.778 118.438 120.200 0.027 0.000 2.031 283 E HA -0.371 nan 4.350 nan 0.000 0.193 283 E C 2.318 178.921 176.600 0.004 0.000 0.994 283 E CA 3.589 59.997 56.400 0.014 0.000 0.800 283 E CB -0.538 29.177 29.700 0.024 0.000 0.752 283 E HN 0.461 8.800 8.360 0.038 0.043 0.447 284 D N -0.114 120.309 120.400 0.039 0.000 2.104 284 D HA -0.280 nan 4.640 nan 0.000 0.194 284 D C 2.368 178.638 176.300 -0.050 0.000 0.994 284 D CA 3.059 57.074 54.000 0.025 0.000 0.830 284 D CB -0.394 40.468 40.800 0.102 0.000 0.959 284 D HN -0.205 8.209 8.370 0.073 0.000 0.452 285 M N -1.200 118.392 119.600 -0.013 0.000 2.106 285 M HA -0.393 nan 4.480 nan 0.000 0.259 285 M C 2.371 178.660 176.300 -0.019 0.000 1.068 285 M CA 2.922 58.230 55.300 0.013 0.000 1.100 285 M CB -1.008 31.633 32.600 0.068 0.000 1.351 285 M HN -0.500 7.803 8.290 0.020 0.000 0.404 286 N N -0.781 117.899 118.700 -0.034 0.000 2.354 286 N HA -0.156 nan 4.740 nan 0.000 0.179 286 N C 2.557 177.978 175.510 -0.148 0.000 1.021 286 N CA 3.348 56.363 53.050 -0.058 0.000 0.887 286 N CB 0.441 38.904 38.487 -0.040 0.000 0.974 286 N HN -0.226 8.037 8.380 -0.022 0.104 0.437 287 T N 3.718 118.153 114.554 -0.197 0.000 2.812 287 T HA -0.204 nan 4.350 nan 0.000 0.264 287 T C 1.902 176.205 174.700 -0.663 0.000 1.042 287 T CA 4.406 66.288 62.100 -0.362 0.000 1.140 287 T CB -0.311 68.418 68.868 -0.231 0.000 0.870 287 T HN 0.030 8.105 8.240 -0.134 0.084 0.445 288 L N 0.680 121.629 121.223 -0.457 0.000 2.017 288 L HA -0.377 nan 4.340 nan 0.000 0.208 288 L C 2.176 178.811 176.870 -0.393 0.000 1.073 288 L CA 3.286 57.827 54.840 -0.497 0.000 0.745 288 L CB -0.440 41.077 42.059 -0.902 0.000 0.894 288 L HN 0.139 8.174 8.230 -0.325 0.000 0.432 289 L N -2.430 118.658 121.223 -0.226 0.000 2.079 289 L HA -0.408 nan 4.340 nan 0.000 0.210 289 L C 1.991 178.834 176.870 -0.045 0.000 1.081 289 L CA 3.149 58.004 54.840 0.026 0.000 0.752 289 L CB -0.524 41.587 42.059 0.087 0.000 0.896 289 L HN 0.046 8.143 8.230 -0.222 0.000 0.433 290 S N -1.333 114.239 115.700 -0.212 0.000 2.555 290 S HA -0.214 nan 4.470 nan 0.000 0.230 290 S C 1.012 175.547 174.600 -0.109 0.000 0.978 290 S CA 2.304 60.397 58.200 -0.180 0.000 0.934 290 S CB -0.384 62.674 63.200 -0.236 0.000 0.766 290 S HN -0.296 7.705 8.310 -0.320 0.118 0.533 291 Y N -0.576 119.775 120.300 0.084 0.000 2.578 291 Y HA -0.042 nan 4.550 nan 0.000 0.297 291 Y C -0.430 175.601 175.900 0.217 0.000 1.176 291 Y CA -0.784 57.415 58.100 0.166 0.000 1.315 291 Y CB -1.107 37.509 38.460 0.261 0.000 1.031 291 Y HN -0.537 7.417 8.280 -0.272 0.163 0.524 292 N N 0.661 119.527 118.700 0.277 0.000 2.394 292 N HA -0.236 nan 4.740 nan 0.000 0.277 292 N C -0.288 175.330 175.510 0.180 0.000 1.346 292 N CA 0.836 54.025 53.050 0.232 0.000 0.910 292 N CB -0.162 38.409 38.487 0.140 0.000 1.201 292 N HN -0.645 7.781 8.380 0.189 0.067 0.488 293 R N 4.548 125.175 120.500 0.212 0.000 2.334 293 R HA 0.037 nan 4.340 nan 0.000 0.212 293 R C -0.330 176.074 176.300 0.172 0.000 0.897 293 R CA -0.374 55.802 56.100 0.127 0.000 1.056 293 R CB 0.516 30.825 30.300 0.014 0.000 1.046 293 R HN -0.522 7.818 8.270 0.323 0.124 0.513 294 N N -3.171 115.645 118.700 0.193 0.000 2.747 294 N HA -0.320 nan 4.740 nan 0.000 0.249 294 N C -1.265 174.388 175.510 0.237 0.000 1.107 294 N CA 1.428 54.573 53.050 0.159 0.000 0.707 294 N CB -1.182 37.374 38.487 0.116 0.000 1.054 294 N HN -0.116 8.589 8.380 0.195 -0.208 0.555 295 W N 0.667 122.047 121.300 0.134 0.000 2.331 295 W HA 0.051 nan 4.660 nan 0.000 0.306 295 W C -2.187 174.492 176.519 0.267 0.000 1.162 295 W CA -0.695 56.761 57.345 0.185 0.000 1.232 295 W CB 1.095 30.686 29.460 0.219 0.000 1.235 295 W HN 0.170 8.609 8.180 0.470 0.022 0.479 296 R N 7.599 127.950 120.500 -0.248 0.000 2.320 296 R HA 0.258 nan 4.340 nan 0.000 0.319 296 R C -0.806 175.195 176.300 -0.499 0.000 0.969 296 R CA -0.944 54.973 56.100 -0.304 0.000 0.857 296 R CB 1.300 31.451 30.300 -0.250 0.000 1.160 296 R HN 0.143 8.305 8.270 -0.180 0.000 0.491 297 V N 5.701 125.317 119.914 -0.497 0.000 2.407 297 V HA -0.285 nan 4.120 nan 0.000 0.248 297 V C -0.175 176.073 176.094 0.257 0.000 1.055 297 V CA 3.377 65.535 62.300 -0.237 0.000 1.049 297 V CB 0.510 32.211 31.823 -0.203 0.000 0.662 297 V HN 0.264 8.370 8.190 -0.408 -0.161 0.455 298 C N -1.503 117.958 119.300 0.269 0.000 2.250 298 C HA 0.337 nan 4.460 nan 0.000 0.380 298 C C -0.566 174.563 174.990 0.233 0.000 1.075 298 C CA -1.585 57.688 59.018 0.425 0.000 1.577 298 C CB -2.336 25.817 27.740 0.689 0.000 1.608 298 C HN -0.368 8.414 8.230 0.154 -0.459 0.477 299 A N 1.664 124.524 122.820 0.067 0.000 1.943 299 A HA 0.190 nan 4.320 nan 0.000 0.213 299 A C -0.569 177.205 177.584 0.316 0.000 1.181 299 A CA 1.225 53.313 52.037 0.085 0.000 0.653 299 A CB 1.049 20.060 19.000 0.018 0.000 0.833 299 A HN -0.185 7.925 8.150 -0.001 0.040 0.451 300 L N -3.801 117.431 121.223 0.015 0.000 3.826 300 L HA -0.327 nan 4.340 nan 0.000 0.566 300 L C 0.856 177.712 176.870 -0.024 0.000 1.217 300 L CA 0.204 54.983 54.840 -0.101 0.000 0.823 300 L CB -2.053 39.910 42.059 -0.159 0.000 1.381 300 L HN 0.183 8.307 8.230 -0.177 0.000 0.825 301 M N 1.583 121.127 119.600 -0.093 0.000 2.202 301 M HA -0.222 nan 4.480 nan 0.000 0.262 301 M C 2.125 178.317 176.300 -0.181 0.000 1.063 301 M CA 2.689 57.916 55.300 -0.122 0.000 1.097 301 M CB -1.391 31.157 32.600 -0.087 0.000 1.382 301 M HN 0.249 8.453 8.290 -0.144 0.000 0.413 302 S N -0.115 115.480 115.700 -0.175 0.000 2.500 302 S HA -0.269 nan 4.470 nan 0.000 0.239 302 S C 1.198 175.696 174.600 -0.169 0.000 0.989 302 S CA 2.024 60.124 58.200 -0.168 0.000 0.951 302 S CB -0.820 62.274 63.200 -0.177 0.000 0.759 302 S HN 0.229 8.406 8.310 -0.190 0.020 0.523 303 C N -0.447 118.747 119.300 -0.176 0.000 3.065 303 C HA 0.351 nan 4.460 nan 0.000 0.285 303 C C 1.200 175.994 174.990 -0.326 0.000 1.257 303 C CA -1.055 57.896 59.018 -0.112 0.000 1.691 303 C CB -1.537 26.223 27.740 0.034 0.000 2.089 303 C HN 0.174 8.115 8.230 -0.182 0.179 0.630 304 A N 1.663 124.064 122.820 -0.697 0.000 2.093 304 A HA -0.405 nan 4.320 nan 0.000 0.222 304 A C 0.574 177.931 177.584 -0.379 0.000 1.162 304 A CA 3.233 54.596 52.037 -1.123 0.000 0.655 304 A CB -0.696 17.941 19.000 -0.605 0.000 0.805 304 A HN 0.166 7.900 8.150 -0.487 0.124 0.461 305 S N -5.515 110.092 115.700 -0.155 0.000 2.575 305 S HA -0.092 nan 4.470 nan 0.000 0.215 305 S C 0.268 174.892 174.600 0.039 0.000 0.966 305 S CA 0.324 58.514 58.200 -0.016 0.000 0.911 305 S CB 0.048 63.217 63.200 -0.050 0.000 0.780 305 S HN -0.401 7.755 8.310 -0.179 0.046 0.514 306 H N 5.260 124.317 119.070 -0.022 0.000 2.964 306 H HA -0.064 nan 4.556 nan 0.000 0.328 306 H C 1.409 176.791 175.328 0.090 0.000 1.030 306 H CA 0.896 56.970 56.048 0.044 0.000 1.445 306 H CB 1.517 31.331 29.762 0.086 0.000 1.449 306 H HN -0.125 8.023 8.280 0.062 0.169 0.581 307 K N 5.746 126.307 120.400 0.268 0.000 2.173 307 K HA -0.280 nan 4.320 nan 0.000 0.207 307 K C 0.332 177.079 176.600 0.245 0.000 1.046 307 K CA 2.528 58.952 56.287 0.227 0.000 0.929 307 K CB -0.251 32.328 32.500 0.131 0.000 0.720 307 K HN 0.508 8.773 8.250 0.024 0.000 0.453 308 D N -2.024 118.552 120.400 0.294 0.000 2.463 308 D HA 0.065 nan 4.640 nan 0.000 0.224 308 D C -1.254 174.998 176.300 -0.079 0.000 1.174 308 D CA -0.425 53.613 54.000 0.065 0.000 0.829 308 D CB 0.224 41.055 40.800 0.052 0.000 0.993 308 D HN -0.701 7.986 8.370 0.587 0.036 0.497 309 Y N 3.637 123.860 120.300 -0.128 0.000 2.677 309 Y HA -0.135 nan 4.550 nan 0.000 0.335 309 Y C -1.236 174.443 175.900 -0.370 0.000 1.162 309 Y CA -1.230 56.712 58.100 -0.264 0.000 1.483 309 Y CB 1.765 40.092 38.460 -0.222 0.000 1.209 309 Y HN -0.626 7.729 8.280 0.252 0.076 0.528 310 P HA -0.121 nan 4.420 nan 0.000 0.222 310 P C -0.358 176.516 177.300 -0.710 0.000 1.153 310 P CA 1.778 64.352 63.100 -0.877 0.000 0.798 310 P CB 0.196 31.313 31.700 -0.972 0.000 0.796 311 F N -4.097 115.375 119.950 -0.797 0.000 2.664 311 F HA 0.199 nan 4.527 nan 0.000 0.301 311 F C 0.552 176.294 175.800 -0.097 0.000 1.126 311 F CA -1.210 56.553 58.000 -0.396 0.000 1.373 311 F CB -1.582 37.216 39.000 -0.337 0.000 1.042 311 F HN -0.170 6.856 8.300 -2.063 0.036 0.535 312 H N -2.369 116.786 119.070 0.141 0.000 2.551 312 H HA 0.103 nan 4.556 nan 0.000 0.266 312 H C 0.299 175.689 175.328 0.103 0.000 0.964 312 H CA 0.550 56.712 56.048 0.190 0.000 1.180 312 H CB 0.319 30.200 29.762 0.197 0.000 1.408 312 H HN -0.289 7.886 8.280 -0.070 0.064 0.563 313 E N 0.141 120.431 120.200 0.150 0.000 2.313 313 E HA 0.071 nan 4.350 nan 0.000 0.272 313 E C -0.035 176.638 176.600 0.122 0.000 1.038 313 E CA -0.782 55.662 56.400 0.073 0.000 0.863 313 E CB 1.203 30.868 29.700 -0.058 0.000 1.060 313 E HN -0.862 7.498 8.360 0.092 0.054 0.402 314 E N 5.493 125.779 120.200 0.144 0.000 2.097 314 E HA -0.278 nan 4.350 nan 0.000 0.196 314 E C -0.625 176.167 176.600 0.320 0.000 1.000 314 E CA 2.058 58.593 56.400 0.224 0.000 0.804 314 E CB 0.373 30.236 29.700 0.272 0.000 0.740 314 E HN 0.463 8.891 8.360 0.115 0.000 0.454 315 Y N 0.000 120.375 120.300 0.125 0.000 2.660 315 Y HA 0.000 nan 4.550 nan 0.000 0.201 315 Y CA 0.000 58.178 58.100 0.130 0.000 1.940 315 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 315 Y HN 0.000 8.354 8.280 0.140 0.010 0.758