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 2qs1_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNCN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE N 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.332 176.300 0.053 0.000 0.893 4 R CA 0.000 56.131 56.100 0.052 0.000 0.921 4 R CB 0.000 30.340 30.300 0.066 0.000 0.687 5 T N 5.647 120.222 114.554 0.036 0.000 2.752 5 T HA 0.252 4.558 4.350 -0.073 0.000 0.295 5 T C 0.570 175.271 174.700 0.001 0.000 0.923 5 T CA -0.079 62.047 62.100 0.043 0.000 1.112 5 T CB 0.180 69.066 68.868 0.030 0.000 0.884 5 T HN 0.304 nan 8.240 nan 0.000 0.525 6 L N 4.567 125.774 121.223 -0.027 0.000 2.410 6 L HA 0.280 4.576 4.340 -0.073 0.000 0.273 6 L C 0.376 177.203 176.870 -0.072 0.000 1.152 6 L CA -0.745 53.993 54.840 -0.169 0.000 0.855 6 L CB 0.324 42.094 42.059 -0.482 0.000 1.129 6 L HN 0.389 nan 8.230 nan 0.000 0.463 7 I N 4.236 124.748 120.570 -0.098 0.000 2.352 7 I HA 0.174 4.301 4.170 -0.073 0.000 0.290 7 I C 0.156 176.215 176.117 -0.096 0.000 1.036 7 I CA -0.223 61.043 61.300 -0.057 0.000 1.336 7 I CB 1.283 39.254 38.000 -0.048 0.000 1.407 7 I HN 0.180 nan 8.210 nan 0.000 0.497 8 V N 5.725 125.604 119.914 -0.057 0.000 2.357 8 V HA 0.249 4.326 4.120 -0.073 0.000 0.284 8 V C 0.518 176.548 176.094 -0.106 0.000 1.018 8 V CA -0.595 61.643 62.300 -0.103 0.000 0.841 8 V CB 1.609 33.376 31.823 -0.094 0.000 0.991 8 V HN 0.825 nan 8.190 nan 0.000 0.437 9 T N 3.883 118.363 114.554 -0.124 0.000 2.897 9 T HA 0.549 4.856 4.350 -0.073 0.000 0.294 9 T C -0.083 174.519 174.700 -0.164 0.000 1.004 9 T CA 0.333 62.354 62.100 -0.133 0.000 1.106 9 T CB 1.100 69.899 68.868 -0.115 0.000 0.949 9 T HN 0.931 nan 8.240 nan 0.000 0.520 10 T N 3.255 117.685 114.554 -0.206 0.000 2.671 10 T HA 0.665 4.972 4.350 -0.073 0.000 0.300 10 T C -1.844 172.685 174.700 -0.285 0.000 1.238 10 T CA -0.657 61.298 62.100 -0.241 0.000 1.020 10 T CB 1.047 69.755 68.868 -0.267 0.000 1.503 10 T HN 0.668 nan 8.240 nan 0.000 0.497 11 I N 1.526 121.908 120.570 -0.314 0.000 2.722 11 I HA 0.518 4.645 4.170 -0.073 0.000 0.295 11 I C -1.151 174.807 176.117 -0.266 0.000 1.161 11 I CA -1.202 59.896 61.300 -0.337 0.000 1.032 11 I CB 1.654 39.321 38.000 -0.555 0.000 1.244 11 I HN 0.604 nan 8.210 nan 0.000 0.421 12 L N 6.166 127.268 121.223 -0.202 0.000 2.477 12 L HA 0.261 4.557 4.340 -0.073 0.000 0.272 12 L C -0.497 176.330 176.870 -0.071 0.000 1.157 12 L CA 0.606 55.372 54.840 -0.123 0.000 0.889 12 L CB 0.071 42.105 42.059 -0.040 0.000 1.158 12 L HN 0.508 nan 8.230 nan 0.000 0.473 13 E N 2.741 122.919 120.200 -0.035 0.000 2.415 13 E HA 0.109 4.416 4.350 -0.073 0.000 0.302 13 E C -1.036 175.588 176.600 0.040 0.000 0.907 13 E CA -0.446 55.977 56.400 0.039 0.000 0.798 13 E CB 1.124 30.874 29.700 0.083 0.000 1.315 13 E HN 0.487 nan 8.360 nan 0.000 0.396 14 E N 5.265 125.424 120.200 -0.068 0.000 2.344 14 E HA 0.172 4.478 4.350 -0.073 0.000 0.270 14 E C -1.679 174.546 176.600 -0.626 0.000 1.021 14 E CA -1.562 54.673 56.400 -0.274 0.000 0.887 14 E CB 0.794 30.367 29.700 -0.212 0.000 0.997 14 E HN 0.280 nan 8.360 nan 0.000 0.429 15 P HA 0.072 nan 4.420 nan 0.000 0.262 15 P C -0.326 176.523 177.300 -0.751 0.000 1.651 15 P CA 0.044 62.689 63.100 -0.759 0.000 1.119 15 P CB -0.019 31.256 31.700 -0.707 0.000 1.552 16 Y N -0.213 119.870 120.300 -0.362 0.000 2.206 16 Y HA 0.059 4.561 4.550 -0.081 0.000 0.292 16 Y C 1.333 177.060 175.900 -0.289 0.000 1.123 16 Y CA 0.800 58.768 58.100 -0.220 0.000 1.142 16 Y CB 0.015 38.428 38.460 -0.079 0.000 1.006 16 Y HN -0.249 nan 8.280 nan 0.000 0.518 17 V N 1.237 121.091 119.914 -0.101 0.000 2.655 17 V HA 0.372 4.449 4.120 -0.073 0.000 0.301 17 V C -0.713 175.299 176.094 -0.136 0.000 1.082 17 V CA -0.889 61.310 62.300 -0.169 0.000 0.899 17 V CB 1.756 33.444 31.823 -0.225 0.000 1.014 17 V HN 0.105 nan 8.190 nan 0.000 0.429 18 M N 3.553 123.101 119.600 -0.087 0.000 2.484 18 M HA 0.557 4.993 4.480 -0.073 0.000 0.289 18 M C -1.430 174.938 176.300 0.114 0.000 1.206 18 M CA -0.555 54.753 55.300 0.014 0.000 0.892 18 M CB 3.056 35.666 32.600 0.015 0.000 1.712 18 M HN 0.521 nan 8.290 nan 0.000 0.462 19 Y N 1.778 122.182 120.300 0.172 0.000 2.526 19 Y HA 0.188 4.695 4.550 -0.072 0.000 0.330 19 Y C 0.629 176.556 175.900 0.046 0.000 1.156 19 Y CA 0.119 58.274 58.100 0.091 0.000 1.419 19 Y CB 0.534 39.013 38.460 0.031 0.000 1.250 19 Y HN 0.397 nan 8.280 nan 0.000 0.540 20 R N 2.751 123.347 120.500 0.161 0.000 2.623 20 R HA 0.000 4.297 4.340 -0.073 0.000 0.271 20 R C 0.133 176.488 176.300 0.092 0.000 1.043 20 R CA -0.349 55.819 56.100 0.114 0.000 1.083 20 R CB 0.392 30.732 30.300 0.068 0.000 0.974 20 R HN 0.542 nan 8.270 nan 0.000 0.436 21 K N 2.208 122.658 120.400 0.083 0.000 2.155 21 K HA 0.042 4.319 4.320 -0.073 0.000 0.240 21 K C -0.913 175.702 176.600 0.025 0.000 1.193 21 K CA 0.179 56.498 56.287 0.053 0.000 1.104 21 K CB 0.140 32.675 32.500 0.059 0.000 1.558 21 K HN 0.430 nan 8.250 nan 0.000 0.313 22 S N 1.938 117.639 115.700 0.003 0.000 2.535 22 S HA 0.207 4.633 4.470 -0.073 0.000 0.272 22 S C -0.847 173.725 174.600 -0.046 0.000 1.149 22 S CA -0.795 57.394 58.200 -0.018 0.000 0.888 22 S CB 1.334 64.523 63.200 -0.018 0.000 1.110 22 S HN 0.534 nan 8.310 nan 0.000 0.463 23 D N 2.164 122.535 120.400 -0.048 0.000 2.368 23 D HA 0.186 4.782 4.640 -0.073 0.000 0.218 23 D C 0.030 176.285 176.300 -0.075 0.000 1.112 23 D CA 0.056 54.017 54.000 -0.065 0.000 0.834 23 D CB 0.458 41.228 40.800 -0.050 0.000 0.953 23 D HN 0.418 nan 8.370 nan 0.000 0.505 24 K N 1.739 122.096 120.400 -0.072 0.000 2.276 24 K HA 0.124 4.400 4.320 -0.073 0.000 0.259 24 K C -2.252 174.263 176.600 -0.141 0.000 1.001 24 K CA -1.084 55.157 56.287 -0.076 0.000 0.927 24 K CB 0.271 32.740 32.500 -0.053 0.000 0.969 24 K HN -0.098 nan 8.250 nan 0.000 0.490 25 P HA 0.119 nan 4.420 nan 0.000 0.271 25 P C -1.099 175.957 177.300 -0.406 0.000 1.380 25 P CA 0.289 63.224 63.100 -0.275 0.000 0.992 25 P CB 0.097 31.782 31.700 -0.026 0.000 1.230 26 L N 4.775 125.638 121.223 -0.600 0.000 2.362 26 L HA 0.520 4.816 4.340 -0.073 0.000 0.275 26 L C -0.304 176.197 176.870 -0.614 0.000 0.998 26 L CA -0.949 53.642 54.840 -0.414 0.000 0.820 26 L CB 1.428 43.350 42.059 -0.227 0.000 1.270 26 L HN 0.255 nan 8.230 nan 0.000 0.415 27 Y N 0.507 120.780 120.300 -0.046 0.000 2.570 27 Y HA 0.701 5.207 4.550 -0.073 0.000 0.345 27 Y C 0.999 176.874 175.900 -0.041 0.000 1.014 27 Y CA 0.038 58.113 58.100 -0.042 0.000 1.063 27 Y CB 1.999 40.444 38.460 -0.026 0.000 1.272 27 Y HN 0.771 nan 8.280 nan 0.000 0.477 28 G N 1.592 110.478 108.800 0.143 0.000 2.611 28 G HA2 -0.411 3.505 3.960 -0.073 0.000 0.301 28 G HA3 -0.411 3.505 3.960 -0.073 0.000 0.301 28 G C 0.810 175.773 174.900 0.106 0.000 1.233 28 G CA 0.782 45.949 45.100 0.112 0.000 0.993 28 G HN 0.713 nan 8.290 nan 0.000 0.553 29 N N 1.661 120.439 118.700 0.131 0.000 2.364 29 N HA -0.040 4.657 4.740 -0.073 0.000 0.183 29 N C 1.466 177.074 175.510 0.163 0.000 1.022 29 N CA 1.587 54.775 53.050 0.230 0.000 0.883 29 N CB -0.357 38.216 38.487 0.144 0.000 0.965 29 N HN 0.543 nan 8.380 nan 0.000 0.438 30 D N 0.529 120.957 120.400 0.046 0.000 2.348 30 D HA -0.026 4.570 4.640 -0.073 0.000 0.216 30 D C 1.587 177.835 176.300 -0.087 0.000 0.970 30 D CA 0.306 54.311 54.000 0.008 0.000 0.889 30 D CB -0.040 40.764 40.800 0.007 0.000 0.912 30 D HN 0.311 nan 8.370 nan 0.000 0.524 31 R N -0.625 119.720 120.500 -0.257 0.000 2.237 31 R HA 0.042 4.338 4.340 -0.073 0.000 0.219 31 R C 0.269 176.249 176.300 -0.533 0.000 1.080 31 R CA 0.480 56.298 56.100 -0.471 0.000 0.995 31 R CB 0.119 29.958 30.300 -0.769 0.000 0.875 31 R HN 0.136 nan 8.270 nan 0.000 0.462 32 F N 0.191 120.137 119.950 -0.006 0.000 2.556 32 F HA 0.307 4.791 4.527 -0.072 0.000 0.327 32 F C 0.316 176.109 175.800 -0.011 0.000 1.059 32 F CA -1.139 56.820 58.000 -0.068 0.000 0.953 32 F CB 1.600 40.523 39.000 -0.128 0.000 1.227 32 F HN -0.081 nan 8.300 nan 0.000 0.478 33 E N 0.357 120.662 120.200 0.175 0.000 2.449 33 E HA 0.837 5.143 4.350 -0.073 0.000 0.278 33 E C -0.812 175.690 176.600 -0.162 0.000 0.992 33 E CA -1.347 55.119 56.400 0.110 0.000 0.807 33 E CB 2.519 32.361 29.700 0.236 0.000 1.350 33 E HN 0.948 nan 8.360 nan 0.000 0.462 34 G N -0.308 108.206 108.800 -0.477 0.000 2.340 34 G HA2 -0.154 3.762 3.960 -0.073 0.000 0.527 34 G HA3 -0.154 3.762 3.960 -0.073 0.000 0.527 34 G C -0.501 173.796 174.900 -1.005 0.000 1.381 34 G CA -0.321 44.002 45.100 -1.295 0.000 1.001 34 G HN 0.688 nan 8.290 nan 0.000 0.626 35 Y N -0.177 119.313 120.300 -1.349 0.000 2.139 35 Y HA -0.221 4.289 4.550 -0.067 0.000 0.282 35 Y C 2.982 178.793 175.900 -0.148 0.000 1.179 35 Y CA 3.238 61.058 58.100 -0.467 0.000 1.161 35 Y CB -0.262 38.132 38.460 -0.111 0.000 0.970 35 Y HN 0.580 nan 8.280 nan 0.000 0.511 36 C N -0.272 119.055 119.300 0.044 0.000 2.446 36 C HA -0.090 4.326 4.460 -0.073 0.000 0.279 36 C C 2.637 177.535 174.990 -0.152 0.000 1.366 36 C CA 0.301 59.299 59.018 -0.033 0.000 1.763 36 C CB -1.279 26.484 27.740 0.039 0.000 1.929 36 C HN 0.584 nan 8.230 nan 0.000 0.509 37 L N 0.918 122.064 121.223 -0.130 0.000 2.056 37 L HA -0.087 4.209 4.340 -0.073 0.000 0.207 37 L C 2.164 179.005 176.870 -0.048 0.000 1.078 37 L CA 2.004 56.808 54.840 -0.060 0.000 0.749 37 L CB -1.482 40.589 42.059 0.021 0.000 0.901 37 L HN 0.330 nan 8.230 nan 0.000 0.433 38 D N -0.223 120.149 120.400 -0.047 0.000 2.117 38 D HA -0.180 4.416 4.640 -0.073 0.000 0.197 38 D C 2.176 178.386 176.300 -0.151 0.000 0.987 38 D CA 0.792 54.776 54.000 -0.026 0.000 0.829 38 D CB -0.142 40.706 40.800 0.081 0.000 0.961 38 D HN 0.115 nan 8.370 nan 0.000 0.460 39 L N 0.571 121.615 121.223 -0.298 0.000 2.012 39 L HA -0.125 4.172 4.340 -0.073 0.000 0.210 39 L C 2.076 178.801 176.870 -0.241 0.000 1.073 39 L CA 1.360 56.001 54.840 -0.331 0.000 0.748 39 L CB -0.738 41.025 42.059 -0.493 0.000 0.891 39 L HN 0.025 nan 8.230 nan 0.000 0.431 40 L N -0.259 120.813 121.223 -0.251 0.000 2.046 40 L HA -0.195 4.101 4.340 -0.073 0.000 0.208 40 L C 2.530 179.195 176.870 -0.341 0.000 1.077 40 L CA 2.070 56.720 54.840 -0.317 0.000 0.747 40 L CB -0.942 40.872 42.059 -0.408 0.000 0.896 40 L HN 0.330 nan 8.230 nan 0.000 0.432 41 K N -0.126 120.169 120.400 -0.175 0.000 2.032 41 K HA -0.171 4.105 4.320 -0.073 0.000 0.209 41 K C 2.001 178.538 176.600 -0.105 0.000 1.048 41 K CA 1.669 57.925 56.287 -0.052 0.000 0.927 41 K CB -0.241 32.283 32.500 0.040 0.000 0.712 41 K HN 0.398 nan 8.250 nan 0.000 0.441 42 E N 0.394 120.529 120.200 -0.108 0.000 2.077 42 E HA -0.167 4.139 4.350 -0.073 0.000 0.193 42 E C 2.124 178.653 176.600 -0.118 0.000 0.989 42 E CA 1.236 57.580 56.400 -0.093 0.000 0.800 42 E CB -0.225 29.430 29.700 -0.075 0.000 0.746 42 E HN 0.346 nan 8.360 nan 0.000 0.452 43 L N 1.342 122.484 121.223 -0.136 0.000 2.017 43 L HA -0.208 4.088 4.340 -0.073 0.000 0.208 43 L C 2.818 179.496 176.870 -0.321 0.000 1.073 43 L CA 1.589 56.375 54.840 -0.090 0.000 0.745 43 L CB -0.725 41.355 42.059 0.035 0.000 0.894 43 L HN 0.168 nan 8.230 nan 0.000 0.432 44 S N -0.090 115.207 115.700 -0.672 0.000 2.370 44 S HA -0.194 4.232 4.470 -0.073 0.000 0.226 44 S C 1.784 176.064 174.600 -0.534 0.000 1.033 44 S CA 1.493 58.976 58.200 -1.196 0.000 1.011 44 S CB -0.534 62.258 63.200 -0.681 0.000 0.852 44 S HN 0.415 nan 8.310 nan 0.000 0.457 45 N N 1.734 120.274 118.700 -0.266 0.000 2.244 45 N HA 0.131 4.827 4.740 -0.073 0.000 0.183 45 N C 1.746 177.199 175.510 -0.094 0.000 1.016 45 N CA 1.331 54.300 53.050 -0.136 0.000 0.866 45 N CB -0.468 37.973 38.487 -0.077 0.000 0.980 45 N HN 0.527 nan 8.380 nan 0.000 0.430 46 I N -0.023 120.495 120.570 -0.086 0.000 2.277 46 I HA -0.164 3.962 4.170 -0.073 0.000 0.243 46 I C 1.526 177.645 176.117 0.004 0.000 1.094 46 I CA 0.739 62.024 61.300 -0.026 0.000 1.393 46 I CB 0.019 38.019 38.000 0.000 0.000 1.078 46 I HN -0.014 nan 8.210 nan 0.000 0.417 47 L N 0.293 121.523 121.223 0.012 0.000 2.307 47 L HA 0.210 4.506 4.340 -0.073 0.000 0.211 47 L C 1.231 178.173 176.870 0.120 0.000 1.099 47 L CA 0.885 55.805 54.840 0.134 0.000 0.816 47 L CB -0.569 41.715 42.059 0.375 0.000 0.952 47 L HN 0.372 nan 8.230 nan 0.000 0.455 48 G N 0.114 108.904 108.800 -0.017 0.000 2.401 48 G HA2 -0.257 3.659 3.960 -0.073 0.000 0.283 48 G HA3 -0.257 3.659 3.960 -0.073 0.000 0.283 48 G C -0.130 174.836 174.900 0.110 0.000 1.117 48 G CA 0.192 45.293 45.100 0.003 0.000 1.051 48 G HN 0.247 nan 8.290 nan 0.000 0.510 49 F N -1.292 118.722 119.950 0.106 0.000 2.561 49 F HA 0.882 5.364 4.527 -0.075 0.000 0.321 49 F C -0.139 175.744 175.800 0.138 0.000 1.065 49 F CA -2.523 55.543 58.000 0.111 0.000 0.934 49 F CB 1.193 40.244 39.000 0.086 0.000 1.215 49 F HN 0.089 nan 8.300 nan 0.000 0.471 50 L N 2.852 124.298 121.223 0.370 0.000 2.379 50 L HA 0.534 4.831 4.340 -0.073 0.000 0.269 50 L C -0.824 176.295 176.870 0.415 0.000 1.084 50 L CA -0.994 53.989 54.840 0.237 0.000 0.802 50 L CB 1.231 43.344 42.059 0.090 0.000 1.175 50 L HN 0.879 nan 8.230 nan 0.000 0.448 51 Y N -0.895 119.513 120.300 0.181 0.000 2.609 51 Y HA 0.658 5.166 4.550 -0.070 0.000 0.336 51 Y C -1.536 174.408 175.900 0.074 0.000 1.129 51 Y CA -1.547 56.636 58.100 0.139 0.000 1.040 51 Y CB 1.553 40.160 38.460 0.246 0.000 1.310 51 Y HN 0.415 nan 8.280 nan 0.000 0.460 52 D N 1.494 122.007 120.400 0.187 0.000 2.542 52 D HA 0.400 4.996 4.640 -0.073 0.000 0.252 52 D C -1.587 174.803 176.300 0.149 0.000 1.222 52 D CA -0.344 53.719 54.000 0.106 0.000 0.895 52 D CB 2.069 42.900 40.800 0.052 0.000 1.207 52 D HN 0.598 nan 8.370 nan 0.000 0.558 53 V N 4.770 124.795 119.914 0.184 0.000 2.508 53 V HA 0.281 4.357 4.120 -0.073 0.000 0.281 53 V C 0.378 176.492 176.094 0.034 0.000 1.041 53 V CA -0.004 62.345 62.300 0.083 0.000 1.016 53 V CB 0.865 32.716 31.823 0.046 0.000 0.984 53 V HN 0.409 nan 8.190 nan 0.000 0.478 54 K N 5.623 125.994 120.400 -0.049 0.000 2.535 54 K HA 0.504 4.781 4.320 -0.073 0.000 0.253 54 K C -0.945 175.586 176.600 -0.116 0.000 0.953 54 K CA -0.634 55.631 56.287 -0.037 0.000 0.863 54 K CB 1.878 34.370 32.500 -0.013 0.000 1.111 54 K HN 0.521 nan 8.250 nan 0.000 0.431 55 L N 2.672 123.818 121.223 -0.128 0.000 2.499 55 L HA 0.046 4.342 4.340 -0.073 0.000 0.273 55 L C 0.712 177.523 176.870 -0.099 0.000 1.195 55 L CA -0.282 54.460 54.840 -0.164 0.000 0.882 55 L CB 0.527 42.516 42.059 -0.116 0.000 1.133 55 L HN 0.363 nan 8.230 nan 0.000 0.483 56 V N 7.249 127.087 119.914 -0.127 0.000 2.509 56 V HA -0.011 4.065 4.120 -0.073 0.000 0.297 56 V C -1.115 174.945 176.094 -0.057 0.000 1.014 56 V CA -0.803 61.440 62.300 -0.094 0.000 1.127 56 V CB 1.083 32.832 31.823 -0.124 0.000 0.925 56 V HN 0.667 nan 8.190 nan 0.000 0.480 57 P HA -0.146 nan 4.420 nan 0.000 0.216 57 P C 0.916 178.212 177.300 -0.006 0.000 1.153 57 P CA 1.660 64.756 63.100 -0.007 0.000 0.858 57 P CB 0.057 31.758 31.700 0.001 0.000 0.789 58 D N -1.934 118.459 120.400 -0.012 0.000 2.340 58 D HA 0.084 4.680 4.640 -0.073 0.000 0.220 58 D C 1.251 177.542 176.300 -0.016 0.000 1.039 58 D CA 0.496 54.493 54.000 -0.004 0.000 0.866 58 D CB -1.206 39.598 40.800 0.007 0.000 0.913 58 D HN 0.170 nan 8.370 nan 0.000 0.523 59 G N 0.382 109.155 108.800 -0.044 0.000 2.283 59 G HA2 -0.340 3.577 3.960 -0.073 0.000 0.280 59 G HA3 -0.340 3.577 3.960 -0.073 0.000 0.280 59 G C -0.041 174.800 174.900 -0.097 0.000 1.029 59 G CA 0.549 45.603 45.100 -0.076 0.000 0.840 59 G HN 0.501 nan 8.290 nan 0.000 0.505 60 K N -1.704 118.643 120.400 -0.088 0.000 2.267 60 K HA 0.578 4.854 4.320 -0.073 0.000 0.246 60 K C 0.648 177.189 176.600 -0.098 0.000 0.954 60 K CA -1.104 55.160 56.287 -0.039 0.000 0.824 60 K CB 1.245 33.770 32.500 0.042 0.000 1.167 60 K HN 0.011 nan 8.250 nan 0.000 0.431 61 Y N 0.700 121.013 120.300 0.022 0.000 2.153 61 Y HA 0.016 4.525 4.550 -0.069 0.000 0.289 61 Y C 1.166 177.114 175.900 0.081 0.000 1.127 61 Y CA 1.321 59.437 58.100 0.026 0.000 1.131 61 Y CB 0.428 38.898 38.460 0.018 0.000 0.995 61 Y HN 0.793 nan 8.280 nan 0.000 0.505 62 G N -0.709 108.269 108.800 0.296 0.000 2.400 62 G HA2 0.457 4.374 3.960 -0.073 0.000 0.199 62 G HA3 0.457 4.374 3.960 -0.073 0.000 0.199 62 G C -1.577 173.592 174.900 0.449 0.000 1.383 62 G CA -0.534 44.778 45.100 0.354 0.000 1.117 62 G HN 0.446 nan 8.290 nan 0.000 0.621 63 A N 2.200 125.196 122.820 0.293 0.000 2.527 63 A HA 1.012 5.288 4.320 -0.073 0.000 0.293 63 A C -0.308 177.022 177.584 -0.423 0.000 1.117 63 A CA -0.448 51.583 52.037 -0.012 0.000 0.723 63 A CB 1.791 20.788 19.000 -0.006 0.000 1.313 63 A HN 1.661 nan 8.150 nan 0.000 0.411 64 Q N 0.764 120.069 119.800 -0.825 0.000 2.337 64 Q HA 0.569 4.865 4.340 -0.073 0.000 0.266 64 Q C -0.434 175.292 176.000 -0.457 0.000 1.023 64 Q CA -0.999 54.238 55.803 -0.943 0.000 0.829 64 Q CB 1.559 29.262 28.738 -1.725 0.000 1.306 64 Q HN 0.778 nan 8.270 nan 0.000 0.449 65 N N 1.318 119.829 118.700 -0.314 0.000 2.366 65 N HA 0.046 4.742 4.740 -0.073 0.000 0.277 65 N C -0.342 175.079 175.510 -0.149 0.000 1.275 65 N CA -0.383 52.562 53.050 -0.175 0.000 0.964 65 N CB 0.243 38.664 38.487 -0.111 0.000 1.167 65 N HN 0.592 nan 8.380 nan 0.000 0.568 66 D N -1.385 118.960 120.400 -0.092 0.000 2.332 66 D HA 0.030 4.626 4.640 -0.073 0.000 0.244 66 D C 0.027 176.294 176.300 -0.054 0.000 1.136 66 D CA 0.642 54.602 54.000 -0.066 0.000 0.884 66 D CB -0.138 40.637 40.800 -0.043 0.000 0.906 66 D HN 0.586 nan 8.370 nan 0.000 0.520 67 K N -1.015 119.345 120.400 -0.066 0.000 2.517 67 K HA 0.279 4.555 4.320 -0.073 0.000 0.210 67 K C 0.879 177.455 176.600 -0.041 0.000 1.166 67 K CA 0.116 56.378 56.287 -0.042 0.000 1.030 67 K CB 1.628 34.110 32.500 -0.031 0.000 0.974 67 K HN 0.036 nan 8.250 nan 0.000 0.585 68 G N 1.977 110.728 108.800 -0.083 0.000 2.136 68 G HA2 -0.266 3.650 3.960 -0.073 0.000 0.242 68 G HA3 -0.266 3.650 3.960 -0.073 0.000 0.242 68 G C -0.545 174.319 174.900 -0.059 0.000 0.989 68 G CA -0.026 45.032 45.100 -0.071 0.000 0.682 68 G HN 0.328 nan 8.290 nan 0.000 0.522 69 E N -0.756 119.376 120.200 -0.114 0.000 2.174 69 E HA 0.489 4.795 4.350 -0.073 0.000 0.282 69 E C -0.187 176.338 176.600 -0.126 0.000 0.992 69 E CA -0.794 55.585 56.400 -0.035 0.000 0.803 69 E CB 0.886 30.576 29.700 -0.015 0.000 1.090 69 E HN 0.365 nan 8.360 nan 0.000 0.396 70 W N 2.559 123.857 121.300 -0.002 0.000 2.436 70 W HA 0.217 4.832 4.660 -0.075 0.000 0.347 70 W C 0.606 177.125 176.519 0.001 0.000 1.136 70 W CA -0.225 57.122 57.345 0.003 0.000 1.286 70 W CB 0.796 30.255 29.460 -0.001 0.000 1.253 70 W HN 0.548 nan 8.180 nan 0.000 0.617 71 N N 0.130 119.000 118.700 0.284 0.000 3.091 71 N HA 0.768 5.464 4.740 -0.073 0.000 0.329 71 N C 0.373 175.984 175.510 0.170 0.000 1.430 71 N CA -0.026 53.124 53.050 0.165 0.000 0.755 71 N CB 0.202 38.744 38.487 0.092 0.000 1.626 71 N HN 0.752 nan 8.380 nan 0.000 0.614 72 G N -0.403 108.450 108.800 0.089 0.000 2.601 72 G HA2 -0.313 3.603 3.960 -0.073 0.000 0.261 72 G HA3 -0.313 3.603 3.960 -0.073 0.000 0.261 72 G C 0.684 175.594 174.900 0.016 0.000 1.289 72 G CA 0.595 45.723 45.100 0.047 0.000 0.920 72 G HN 0.678 nan 8.290 nan 0.000 0.571 73 M N -0.483 119.105 119.600 -0.020 0.000 2.159 73 M HA -0.092 4.344 4.480 -0.073 0.000 0.263 73 M C 2.778 179.042 176.300 -0.061 0.000 1.063 73 M CA 1.929 57.195 55.300 -0.057 0.000 1.110 73 M CB -0.514 32.037 32.600 -0.082 0.000 1.374 73 M HN 0.378 nan 8.290 nan 0.000 0.411 74 V N 0.541 120.437 119.914 -0.031 0.000 2.287 74 V HA -0.280 3.796 4.120 -0.073 0.000 0.248 74 V C 2.372 178.386 176.094 -0.133 0.000 1.053 74 V CA 1.996 64.210 62.300 -0.143 0.000 1.027 74 V CB -0.752 30.954 31.823 -0.195 0.000 0.646 74 V HN 0.392 nan 8.190 nan 0.000 0.447 75 K N 0.383 120.788 120.400 0.010 0.000 2.057 75 K HA -0.177 4.100 4.320 -0.073 0.000 0.207 75 K C 2.049 178.636 176.600 -0.021 0.000 1.049 75 K CA 1.448 57.754 56.287 0.031 0.000 0.931 75 K CB -0.349 32.212 32.500 0.103 0.000 0.714 75 K HN 0.407 nan 8.250 nan 0.000 0.440 76 E N 0.524 120.706 120.200 -0.030 0.000 2.085 76 E HA -0.175 4.131 4.350 -0.073 0.000 0.194 76 E C 2.093 178.667 176.600 -0.043 0.000 0.994 76 E CA 1.226 57.604 56.400 -0.037 0.000 0.801 76 E CB -0.278 29.393 29.700 -0.049 0.000 0.743 76 E HN 0.361 nan 8.360 nan 0.000 0.453 77 L N 0.307 121.483 121.223 -0.079 0.000 2.027 77 L HA -0.132 4.164 4.340 -0.073 0.000 0.206 77 L C 2.597 179.455 176.870 -0.021 0.000 1.074 77 L CA 0.835 55.628 54.840 -0.078 0.000 0.745 77 L CB -0.418 41.543 42.059 -0.164 0.000 0.898 77 L HN 0.070 nan 8.230 nan 0.000 0.433 78 I N 0.031 120.544 120.570 -0.095 0.000 2.208 78 I HA -0.306 3.820 4.170 -0.073 0.000 0.245 78 I C 1.547 177.577 176.117 -0.145 0.000 1.097 78 I CA 1.268 62.499 61.300 -0.115 0.000 1.363 78 I CB -0.327 37.583 38.000 -0.150 0.000 1.051 78 I HN 0.263 nan 8.210 nan 0.000 0.413 79 D N -0.645 119.698 120.400 -0.095 0.000 2.349 79 D HA -0.062 4.534 4.640 -0.073 0.000 0.224 79 D C 0.327 176.587 176.300 -0.067 0.000 1.029 79 D CA 0.460 54.389 54.000 -0.119 0.000 0.879 79 D CB -0.163 40.607 40.800 -0.050 0.000 0.906 79 D HN 0.272 nan 8.370 nan 0.000 0.528 80 H N -1.037 117.999 119.070 -0.057 0.000 2.861 80 H HA -0.170 4.342 4.556 -0.073 0.000 0.289 80 H C 0.970 176.268 175.328 -0.049 0.000 1.176 80 H CA 0.510 56.525 56.048 -0.055 0.000 1.146 80 H CB -1.963 27.774 29.762 -0.041 0.000 1.330 80 H HN 0.329 nan 8.280 nan 0.000 0.379 81 R N -0.526 120.007 120.500 0.055 0.000 2.317 81 R HA 0.529 4.825 4.340 -0.073 0.000 0.208 81 R C 0.647 176.937 176.300 -0.017 0.000 0.914 81 R CA 0.786 56.894 56.100 0.013 0.000 1.060 81 R CB 0.903 31.204 30.300 0.001 0.000 1.015 81 R HN 0.285 nan 8.270 nan 0.000 0.498 82 A N 0.063 122.863 122.820 -0.033 0.000 2.486 82 A HA 0.294 4.570 4.320 -0.073 0.000 0.300 82 A C -0.577 176.941 177.584 -0.109 0.000 1.048 82 A CA -0.822 51.169 52.037 -0.077 0.000 0.696 82 A CB 1.604 20.551 19.000 -0.089 0.000 1.278 82 A HN -0.043 nan 8.150 nan 0.000 0.405 83 D N 0.456 120.758 120.400 -0.163 0.000 2.216 83 D HA 0.142 4.738 4.640 -0.073 0.000 0.208 83 D C 0.175 176.322 176.300 -0.255 0.000 0.960 83 D CA 1.308 55.171 54.000 -0.228 0.000 0.861 83 D CB 0.290 40.894 40.800 -0.327 0.000 0.985 83 D HN 0.470 nan 8.370 nan 0.000 0.493 84 L N -0.016 121.053 121.223 -0.255 0.000 2.388 84 L HA 0.589 4.886 4.340 -0.073 0.000 0.264 84 L C -0.837 175.926 176.870 -0.178 0.000 0.998 84 L CA -1.093 53.607 54.840 -0.234 0.000 0.817 84 L CB 2.446 44.327 42.059 -0.297 0.000 1.338 84 L HN -0.253 nan 8.230 nan 0.000 0.414 85 A N 2.198 124.928 122.820 -0.150 0.000 2.277 85 A HA 0.692 4.968 4.320 -0.073 0.000 0.318 85 A C -0.705 176.843 177.584 -0.059 0.000 1.339 85 A CA -0.425 51.544 52.037 -0.113 0.000 0.875 85 A CB 0.842 19.776 19.000 -0.111 0.000 1.158 85 A HN 0.376 nan 8.150 nan 0.000 0.514 86 V N 2.460 122.324 119.914 -0.083 0.000 2.275 86 V HA 0.717 4.793 4.120 -0.073 0.000 0.272 86 V C 0.338 176.401 176.094 -0.051 0.000 1.028 86 V CA 0.482 62.744 62.300 -0.063 0.000 0.810 86 V CB 0.219 31.955 31.823 -0.145 0.000 1.043 86 V HN 1.290 nan 8.190 nan 0.000 0.453 87 A N 6.537 129.390 122.820 0.056 0.000 2.601 87 A HA 0.844 5.121 4.320 -0.073 0.000 0.291 87 A C -3.044 174.567 177.584 0.045 0.000 1.075 87 A CA -1.158 50.880 52.037 0.002 0.000 0.671 87 A CB 1.817 20.779 19.000 -0.064 0.000 1.277 87 A HN 0.407 nan 8.150 nan 0.000 0.417 88 P HA 0.282 nan 4.420 nan 0.000 0.241 88 P C -0.885 175.946 177.300 -0.782 0.000 1.760 88 P CA 0.255 62.701 63.100 -1.089 0.000 1.081 88 P CB -0.336 30.279 31.700 -1.809 0.000 1.975 89 L N 2.468 123.567 121.223 -0.206 0.000 2.280 89 L HA 0.381 4.677 4.340 -0.073 0.000 0.287 89 L C -0.008 176.949 176.870 0.146 0.000 1.023 89 L CA -0.085 54.810 54.840 0.092 0.000 0.819 89 L CB 1.225 43.451 42.059 0.279 0.000 1.212 89 L HN -0.051 nan 8.230 nan 0.000 0.420 90 T N 6.293 120.900 114.554 0.088 0.000 2.870 90 T HA 0.333 4.640 4.350 -0.073 0.000 0.300 90 T C 0.557 175.097 174.700 -0.266 0.000 0.989 90 T CA 0.071 62.176 62.100 0.008 0.000 1.139 90 T CB 0.009 68.873 68.868 -0.006 0.000 0.920 90 T HN 0.417 nan 8.240 nan 0.000 0.537 91 I N 4.614 124.844 120.570 -0.566 0.000 2.494 91 I HA 0.176 4.302 4.170 -0.073 0.000 0.289 91 I C 1.132 176.968 176.117 -0.468 0.000 1.106 91 I CA -0.028 60.644 61.300 -1.046 0.000 1.369 91 I CB -0.152 37.352 38.000 -0.827 0.000 1.410 91 I HN 0.689 nan 8.210 nan 0.000 0.523 92 T N 1.856 116.221 114.554 -0.316 0.000 2.906 92 T HA 0.249 4.555 4.350 -0.073 0.000 0.295 92 T C 0.634 175.379 174.700 0.074 0.000 1.075 92 T CA -0.704 61.372 62.100 -0.039 0.000 1.005 92 T CB 1.456 70.360 68.868 0.059 0.000 1.136 92 T HN 0.493 nan 8.240 nan 0.000 0.498 93 Y N 2.348 122.653 120.300 0.008 0.000 2.069 93 Y HA -0.162 4.343 4.550 -0.075 0.000 0.278 93 Y C 2.392 178.351 175.900 0.099 0.000 1.175 93 Y CA 2.431 60.557 58.100 0.042 0.000 1.134 93 Y CB -0.678 37.800 38.460 0.031 0.000 0.965 93 Y HN 0.497 nan 8.280 nan 0.000 0.498 94 V N 0.855 120.880 119.914 0.185 0.000 2.343 94 V HA -0.293 3.784 4.120 -0.073 0.000 0.247 94 V C 2.369 178.584 176.094 0.201 0.000 1.051 94 V CA 2.439 64.845 62.300 0.177 0.000 1.036 94 V CB -0.417 31.601 31.823 0.325 0.000 0.654 94 V HN 0.493 nan 8.190 nan 0.000 0.451 95 R N -0.420 120.208 120.500 0.213 0.000 2.115 95 R HA -0.071 4.225 4.340 -0.073 0.000 0.230 95 R C 2.187 178.519 176.300 0.053 0.000 1.111 95 R CA 1.376 57.525 56.100 0.082 0.000 0.976 95 R CB -0.261 30.211 30.300 0.286 0.000 0.870 95 R HN 0.548 nan 8.270 nan 0.000 0.445 96 E N 0.725 120.994 120.200 0.116 0.000 2.338 96 E HA -0.139 4.167 4.350 -0.073 0.000 0.197 96 E C 1.414 177.976 176.600 -0.062 0.000 1.007 96 E CA 0.689 57.133 56.400 0.073 0.000 0.849 96 E CB 0.129 29.870 29.700 0.069 0.000 0.774 96 E HN 0.261 nan 8.360 nan 0.000 0.506 97 K N 0.523 120.851 120.400 -0.120 0.000 2.288 97 K HA -0.060 4.216 4.320 -0.073 0.000 0.201 97 K C 2.008 178.550 176.600 -0.097 0.000 1.048 97 K CA 1.046 57.262 56.287 -0.118 0.000 0.956 97 K CB 0.364 32.803 32.500 -0.101 0.000 0.746 97 K HN 0.165 nan 8.250 nan 0.000 0.461 98 V N -2.377 117.435 119.914 -0.170 0.000 3.497 98 V HA 0.288 4.365 4.120 -0.073 0.000 0.272 98 V C 0.623 176.551 176.094 -0.276 0.000 1.474 98 V CA -0.463 61.687 62.300 -0.250 0.000 1.025 98 V CB -0.183 31.367 31.823 -0.454 0.000 0.820 98 V HN 0.122 nan 8.190 nan 0.000 0.437 99 I N -2.598 117.806 120.570 -0.277 0.000 3.174 99 I HA 0.807 4.934 4.170 -0.073 0.000 0.313 99 I C -1.442 174.539 176.117 -0.226 0.000 1.155 99 I CA -0.771 60.352 61.300 -0.295 0.000 0.977 99 I CB 2.170 39.895 38.000 -0.458 0.000 1.248 99 I HN -0.188 nan 8.210 nan 0.000 0.453 100 D N 1.306 121.565 120.400 -0.234 0.000 2.326 100 D HA 0.651 5.247 4.640 -0.073 0.000 0.251 100 D C -1.380 174.776 176.300 -0.241 0.000 1.023 100 D CA 0.151 54.083 54.000 -0.114 0.000 0.966 100 D CB 1.892 42.658 40.800 -0.056 0.000 1.156 100 D HN 0.386 nan 8.370 nan 0.000 0.494 101 F N -0.060 119.883 119.950 -0.011 0.000 2.578 101 F HA 0.220 4.708 4.527 -0.065 0.000 0.311 101 F C 0.680 176.498 175.800 0.031 0.000 1.094 101 F CA -0.941 57.066 58.000 0.012 0.000 0.923 101 F CB 1.650 40.656 39.000 0.010 0.000 1.230 101 F HN 0.164 nan 8.300 nan 0.000 0.450 102 S N 2.097 117.951 115.700 0.258 0.000 2.580 102 S HA 0.250 4.676 4.470 -0.073 0.000 0.266 102 S C -0.054 174.661 174.600 0.190 0.000 1.354 102 S CA -0.814 57.506 58.200 0.201 0.000 1.008 102 S CB 0.465 63.790 63.200 0.209 0.000 0.898 102 S HN 0.591 nan 8.310 nan 0.000 0.555 103 K N 1.697 122.176 120.400 0.131 0.000 2.397 103 K HA 0.177 4.453 4.320 -0.073 0.000 0.265 103 K C -2.251 174.404 176.600 0.092 0.000 0.982 103 K CA -1.142 55.196 56.287 0.085 0.000 0.931 103 K CB -0.303 32.236 32.500 0.065 0.000 0.943 103 K HN 0.550 nan 8.250 nan 0.000 0.501 104 P HA -0.032 nan 4.420 nan 0.000 0.271 104 P C -0.137 177.174 177.300 0.018 0.000 1.216 104 P CA 0.032 63.087 63.100 -0.075 0.000 0.776 104 P CB 0.239 31.831 31.700 -0.180 0.000 0.881 105 F N 0.487 120.510 119.950 0.120 0.000 2.754 105 F HA 0.457 4.946 4.527 -0.063 0.000 0.297 105 F C 0.697 176.576 175.800 0.132 0.000 1.122 105 F CA -0.195 57.895 58.000 0.150 0.000 1.400 105 F CB 0.068 39.203 39.000 0.224 0.000 1.117 105 F HN 0.097 nan 8.300 nan 0.000 0.587 106 M N 1.442 120.877 119.600 -0.275 0.000 2.365 106 M HA 0.404 4.840 4.480 -0.073 0.000 0.287 106 M C -1.346 174.714 176.300 -0.400 0.000 1.154 106 M CA -0.475 54.684 55.300 -0.235 0.000 0.941 106 M CB 2.248 34.742 32.600 -0.176 0.000 1.704 106 M HN 0.153 nan 8.290 nan 0.000 0.479 107 T N 2.573 116.940 114.554 -0.311 0.000 2.912 107 T HA 0.911 5.218 4.350 -0.073 0.000 0.288 107 T C -0.585 173.916 174.700 -0.331 0.000 1.030 107 T CA -0.711 61.196 62.100 -0.322 0.000 1.020 107 T CB 1.741 70.487 68.868 -0.205 0.000 1.056 107 T HN 0.823 nan 8.240 nan 0.000 0.480 108 L N -1.632 119.388 121.223 -0.337 0.000 2.963 108 L HA 1.014 5.310 4.340 -0.073 0.000 0.273 108 L C -0.441 176.278 176.870 -0.253 0.000 1.078 108 L CA -1.157 53.503 54.840 -0.300 0.000 0.970 108 L CB 1.158 42.977 42.059 -0.400 0.000 1.564 108 L HN 1.137 nan 8.230 nan 0.000 0.381 109 G N -0.323 108.347 108.800 -0.217 0.000 2.576 109 G HA2 0.567 4.483 3.960 -0.073 0.000 0.290 109 G HA3 0.567 4.483 3.960 -0.073 0.000 0.290 109 G C -1.524 173.250 174.900 -0.210 0.000 1.442 109 G CA -0.960 44.001 45.100 -0.232 0.000 0.792 109 G HN 0.707 nan 8.290 nan 0.000 0.491 110 I N 1.142 121.537 120.570 -0.292 0.000 2.710 110 I HA 0.369 4.496 4.170 -0.073 0.000 0.286 110 I C 0.893 176.918 176.117 -0.153 0.000 1.181 110 I CA 0.759 61.917 61.300 -0.236 0.000 1.430 110 I CB 1.255 39.018 38.000 -0.394 0.000 1.367 110 I HN 0.432 nan 8.210 nan 0.000 0.577 111 S N 5.565 121.229 115.700 -0.060 0.000 2.819 111 S HA 0.700 5.126 4.470 -0.073 0.000 0.299 111 S C -0.949 173.660 174.600 0.015 0.000 1.192 111 S CA -0.690 57.495 58.200 -0.025 0.000 0.847 111 S CB 1.132 64.322 63.200 -0.016 0.000 1.224 111 S HN 0.377 nan 8.310 nan 0.000 0.537 112 I N 2.239 122.820 120.570 0.019 0.000 2.433 112 I HA 0.496 4.623 4.170 -0.073 0.000 0.292 112 I C -1.101 175.053 176.117 0.061 0.000 1.001 112 I CA -0.707 60.605 61.300 0.019 0.000 1.119 112 I CB 1.751 39.736 38.000 -0.026 0.000 1.289 112 I HN 0.381 nan 8.210 nan 0.000 0.438 113 L N 7.840 129.113 121.223 0.084 0.000 2.272 113 L HA 0.576 4.872 4.340 -0.073 0.000 0.289 113 L C -1.338 175.659 176.870 0.211 0.000 1.032 113 L CA 0.059 54.978 54.840 0.133 0.000 0.810 113 L CB 0.712 42.852 42.059 0.136 0.000 1.205 113 L HN 0.509 nan 8.230 nan 0.000 0.422 114 Y N 3.424 123.740 120.300 0.025 0.000 2.764 114 Y HA 0.546 5.051 4.550 -0.076 0.000 0.331 114 Y C -0.681 175.237 175.900 0.029 0.000 1.280 114 Y CA -1.357 56.755 58.100 0.020 0.000 1.065 114 Y CB 1.168 39.622 38.460 -0.009 0.000 1.319 114 Y HN 0.655 nan 8.280 nan 0.000 0.453 115 R N 2.174 122.315 120.500 -0.598 0.000 2.582 115 R HA 0.330 4.626 4.340 -0.073 0.000 0.271 115 R C -0.625 175.513 176.300 -0.269 0.000 1.078 115 R CA -0.203 55.647 56.100 -0.416 0.000 1.127 115 R CB 0.507 30.503 30.300 -0.507 0.000 1.038 115 R HN 0.600 nan 8.270 nan 0.000 0.500 116 K N 1.073 121.392 120.400 -0.135 0.000 2.219 116 K HA 0.239 4.516 4.320 -0.073 0.000 0.258 116 K C 0.116 176.670 176.600 -0.075 0.000 1.008 116 K CA 0.719 56.965 56.287 -0.069 0.000 0.928 116 K CB 0.716 33.193 32.500 -0.038 0.000 0.983 116 K HN 0.867 nan 8.250 nan 0.000 0.484 117 G N 1.592 110.373 108.800 -0.033 0.000 2.291 117 G HA2 -0.203 3.713 3.960 -0.073 0.000 0.271 117 G HA3 -0.203 3.713 3.960 -0.073 0.000 0.271 117 G C -0.423 174.470 174.900 -0.011 0.000 1.099 117 G CA 0.029 45.117 45.100 -0.020 0.000 0.919 117 G HN 0.497 nan 8.290 nan 0.000 0.496 118 T N 0.003 114.569 114.554 0.020 0.000 2.916 118 T HA 0.618 4.925 4.350 -0.073 0.000 0.298 118 T C -0.962 173.783 174.700 0.075 0.000 1.031 118 T CA -0.582 61.558 62.100 0.067 0.000 0.993 118 T CB 2.586 71.547 68.868 0.154 0.000 1.045 118 T HN -0.008 nan 8.240 nan 0.000 0.454 119 P HA -0.010 nan 4.420 nan 0.000 0.223 119 P C 0.346 177.667 177.300 0.036 0.000 1.144 119 P CA 0.482 63.606 63.100 0.039 0.000 0.783 119 P CB -0.049 31.668 31.700 0.028 0.000 0.771 120 I N 1.403 122.010 120.570 0.061 0.000 2.598 120 I HA -0.032 4.094 4.170 -0.073 0.000 0.284 120 I C 1.032 177.165 176.117 0.027 0.000 1.140 120 I CA 0.832 62.145 61.300 0.021 0.000 1.420 120 I CB 0.022 38.018 38.000 -0.006 0.000 1.387 120 I HN -0.072 nan 8.210 nan 0.000 0.553 121 D N 2.888 123.284 120.400 -0.006 0.000 2.525 121 D HA 0.102 4.699 4.640 -0.073 0.000 0.231 121 D C -0.000 176.294 176.300 -0.011 0.000 1.216 121 D CA 0.203 54.204 54.000 0.002 0.000 0.813 121 D CB 0.786 41.588 40.800 0.003 0.000 1.108 121 D HN 0.653 nan 8.370 nan 0.000 0.524 122 S N -1.801 113.878 115.700 -0.034 0.000 2.661 122 S HA 0.604 5.031 4.470 -0.073 0.000 0.268 122 S C 0.855 175.417 174.600 -0.063 0.000 1.162 122 S CA -0.268 57.915 58.200 -0.029 0.000 0.817 122 S CB 0.771 63.964 63.200 -0.012 0.000 1.141 122 S HN -0.074 nan 8.310 nan 0.000 0.477 123 A N 0.427 123.239 122.820 -0.013 0.000 2.015 123 A HA 0.035 4.312 4.320 -0.073 0.000 0.219 123 A C 1.429 178.976 177.584 -0.061 0.000 1.163 123 A CA 1.971 54.000 52.037 -0.013 0.000 0.646 123 A CB -1.334 17.789 19.000 0.205 0.000 0.806 123 A HN 0.831 nan 8.150 nan 0.000 0.448 124 D N 0.158 120.536 120.400 -0.037 0.000 2.144 124 D HA -0.111 4.485 4.640 -0.073 0.000 0.199 124 D C 1.155 177.394 176.300 -0.102 0.000 0.984 124 D CA 1.403 55.365 54.000 -0.063 0.000 0.834 124 D CB -0.147 40.624 40.800 -0.048 0.000 0.955 124 D HN 0.398 nan 8.370 nan 0.000 0.465 125 D N -0.529 119.801 120.400 -0.117 0.000 2.178 125 D HA -0.049 4.547 4.640 -0.073 0.000 0.202 125 D C 1.987 178.159 176.300 -0.215 0.000 0.974 125 D CA 0.497 54.417 54.000 -0.133 0.000 0.841 125 D CB -0.082 40.653 40.800 -0.109 0.000 0.953 125 D HN 0.243 nan 8.370 nan 0.000 0.478 126 L N 0.172 121.195 121.223 -0.334 0.000 2.179 126 L HA 0.056 4.352 4.340 -0.073 0.000 0.208 126 L C 2.373 178.888 176.870 -0.591 0.000 1.096 126 L CA 0.663 55.156 54.840 -0.578 0.000 0.779 126 L CB -0.270 41.241 42.059 -0.914 0.000 0.922 126 L HN -0.029 nan 8.230 nan 0.000 0.443 127 A N 1.307 123.899 122.820 -0.380 0.000 1.898 127 A HA -0.201 4.075 4.320 -0.073 0.000 0.216 127 A C 2.130 179.652 177.584 -0.104 0.000 1.181 127 A CA 1.787 53.716 52.037 -0.180 0.000 0.620 127 A CB -0.346 18.620 19.000 -0.057 0.000 0.819 127 A HN 0.511 nan 8.150 nan 0.000 0.442 128 K N -0.279 120.056 120.400 -0.108 0.000 2.437 128 K HA 0.131 4.408 4.320 -0.073 0.000 0.198 128 K C 0.065 176.627 176.600 -0.064 0.000 1.024 128 K CA 0.079 56.329 56.287 -0.061 0.000 1.148 128 K CB -0.021 32.451 32.500 -0.046 0.000 0.860 128 K HN 0.607 nan 8.250 nan 0.000 0.515 129 Q N -0.896 118.838 119.800 -0.110 0.000 2.458 129 Q HA 0.400 4.696 4.340 -0.073 0.000 0.282 129 Q C -0.148 175.783 176.000 -0.114 0.000 1.106 129 Q CA -0.884 54.868 55.803 -0.085 0.000 0.814 129 Q CB 1.782 30.471 28.738 -0.083 0.000 1.425 129 Q HN -0.053 nan 8.270 nan 0.000 0.437 130 T N -1.036 113.507 114.554 -0.019 0.000 2.978 130 T HA 0.142 4.448 4.350 -0.073 0.000 0.248 130 T C 0.987 175.760 174.700 0.123 0.000 1.018 130 T CA -0.124 62.026 62.100 0.084 0.000 1.026 130 T CB 0.157 69.125 68.868 0.167 0.000 1.032 130 T HN 0.425 nan 8.240 nan 0.000 0.485 131 K N 1.571 122.013 120.400 0.070 0.000 2.057 131 K HA 0.072 4.348 4.320 -0.073 0.000 0.207 131 K C 0.800 177.464 176.600 0.106 0.000 1.049 131 K CA 0.849 57.187 56.287 0.086 0.000 0.931 131 K CB -0.398 32.139 32.500 0.062 0.000 0.714 131 K HN 0.399 nan 8.250 nan 0.000 0.440 132 I N 2.764 123.376 120.570 0.069 0.000 2.325 132 I HA 0.037 4.163 4.170 -0.073 0.000 0.291 132 I C 0.368 176.564 176.117 0.131 0.000 1.019 132 I CA -0.395 60.953 61.300 0.080 0.000 1.302 132 I CB 0.955 38.927 38.000 -0.046 0.000 1.401 132 I HN -0.093 nan 8.210 nan 0.000 0.485 133 E N 6.611 126.939 120.200 0.213 0.000 2.313 133 E HA 0.275 4.581 4.350 -0.073 0.000 0.276 133 E C -1.190 175.489 176.600 0.132 0.000 1.031 133 E CA -0.162 56.412 56.400 0.291 0.000 0.857 133 E CB 1.477 31.398 29.700 0.367 0.000 1.040 133 E HN 0.508 nan 8.360 nan 0.000 0.408 134 Y N -0.872 119.401 120.300 -0.044 0.000 2.534 134 Y HA 0.749 5.256 4.550 -0.071 0.000 0.345 134 Y C -0.068 175.772 175.900 -0.099 0.000 1.031 134 Y CA -0.895 56.994 58.100 -0.352 0.000 1.022 134 Y CB 1.591 39.837 38.460 -0.358 0.000 1.292 134 Y HN 0.537 nan 8.280 nan 0.000 0.459 135 G N 0.446 109.201 108.800 -0.074 0.000 2.578 135 G HA2 0.791 4.708 3.960 -0.073 0.000 0.302 135 G HA3 0.791 4.708 3.960 -0.073 0.000 0.302 135 G C -1.865 173.109 174.900 0.123 0.000 1.243 135 G CA -0.404 44.739 45.100 0.072 0.000 0.843 135 G HN 1.378 nan 8.290 nan 0.000 0.486 136 A N -1.614 121.311 122.820 0.174 0.000 2.533 136 A HA 0.803 5.080 4.320 -0.073 0.000 0.293 136 A C -0.918 176.773 177.584 0.178 0.000 1.228 136 A CA -0.385 51.758 52.037 0.176 0.000 0.689 136 A CB 0.912 20.008 19.000 0.161 0.000 1.303 136 A HN 1.492 nan 8.150 nan 0.000 0.444 137 V N 1.467 121.473 119.914 0.153 0.000 2.637 137 V HA 0.229 4.305 4.120 -0.073 0.000 0.296 137 V C 1.049 177.218 176.094 0.125 0.000 1.046 137 V CA -0.104 62.271 62.300 0.125 0.000 1.066 137 V CB 0.789 32.676 31.823 0.107 0.000 0.968 137 V HN 0.833 nan 8.190 nan 0.000 0.483 138 R N 3.548 124.113 120.500 0.109 0.000 2.570 138 R HA 0.019 4.316 4.340 -0.073 0.000 0.277 138 R C 0.356 176.715 176.300 0.099 0.000 1.039 138 R CA 0.171 56.338 56.100 0.111 0.000 1.065 138 R CB -0.043 30.308 30.300 0.085 0.000 0.964 138 R HN 0.895 nan 8.270 nan 0.000 0.428 139 D N 1.157 121.621 120.400 0.106 0.000 2.983 139 D HA -0.170 4.426 4.640 -0.073 0.000 0.225 139 D C 0.144 176.487 176.300 0.071 0.000 1.174 139 D CA 1.581 55.629 54.000 0.081 0.000 0.831 139 D CB -1.097 39.743 40.800 0.067 0.000 1.104 139 D HN 0.765 nan 8.370 nan 0.000 0.421 140 G N -0.457 108.391 108.800 0.080 0.000 2.537 140 G HA2 0.421 4.337 3.960 -0.073 0.000 0.297 140 G HA3 0.421 4.337 3.960 -0.073 0.000 0.297 140 G C 1.214 176.148 174.900 0.057 0.000 1.310 140 G CA 0.304 45.443 45.100 0.065 0.000 1.027 140 G HN 0.149 nan 8.290 nan 0.000 0.505 141 S N -1.111 114.608 115.700 0.031 0.000 2.356 141 S HA -0.166 4.260 4.470 -0.073 0.000 0.223 141 S C 2.111 176.753 174.600 0.071 0.000 1.032 141 S CA 2.240 60.456 58.200 0.025 0.000 1.005 141 S CB -0.835 62.351 63.200 -0.023 0.000 0.867 141 S HN 0.468 nan 8.310 nan 0.000 0.449 142 T N 2.161 116.772 114.554 0.096 0.000 2.777 142 T HA 0.046 4.352 4.350 -0.073 0.000 0.266 142 T C 1.768 176.670 174.700 0.337 0.000 1.040 142 T CA 1.455 63.668 62.100 0.187 0.000 1.141 142 T CB -0.404 68.573 68.868 0.183 0.000 0.868 142 T HN 0.379 nan 8.240 nan 0.000 0.444 143 M N 1.054 120.791 119.600 0.228 0.000 2.086 143 M HA -0.155 4.281 4.480 -0.073 0.000 0.261 143 M C 2.208 178.506 176.300 -0.005 0.000 1.067 143 M CA 1.617 57.026 55.300 0.183 0.000 1.116 143 M CB -0.573 32.131 32.600 0.173 0.000 1.348 143 M HN 0.217 nan 8.290 nan 0.000 0.407 144 T N 0.507 115.066 114.554 0.008 0.000 2.803 144 T HA -0.190 4.116 4.350 -0.073 0.000 0.269 144 T C 1.309 175.953 174.700 -0.092 0.000 1.052 144 T CA 1.625 63.684 62.100 -0.068 0.000 1.136 144 T CB -0.607 68.255 68.868 -0.011 0.000 0.864 144 T HN 0.494 nan 8.240 nan 0.000 0.467 145 F N 1.166 121.028 119.950 -0.148 0.000 2.075 145 F HA -0.036 4.457 4.527 -0.056 0.000 0.297 145 F C 1.777 177.391 175.800 -0.310 0.000 1.113 145 F CA 1.146 59.008 58.000 -0.230 0.000 1.218 145 F CB -0.559 38.276 39.000 -0.276 0.000 0.984 145 F HN 0.085 nan 8.300 nan 0.000 0.472 146 F N 0.955 120.766 119.950 -0.231 0.000 2.171 146 F HA -0.151 4.332 4.527 -0.073 0.000 0.300 146 F C 2.557 177.879 175.800 -0.796 0.000 1.090 146 F CA 1.841 59.631 58.000 -0.351 0.000 1.293 146 F CB -0.596 38.422 39.000 0.030 0.000 1.013 146 F HN -0.053 nan 8.300 nan 0.000 0.486 147 K N 0.344 120.134 120.400 -1.016 0.000 2.097 147 K HA -0.168 4.108 4.320 -0.073 0.000 0.206 147 K C 1.817 178.054 176.600 -0.604 0.000 1.049 147 K CA 1.151 56.646 56.287 -1.320 0.000 0.933 147 K CB 0.099 32.007 32.500 -0.987 0.000 0.717 147 K HN 0.022 nan 8.250 nan 0.000 0.442 148 K N 0.567 120.689 120.400 -0.462 0.000 2.305 148 K HA 0.046 4.323 4.320 -0.073 0.000 0.199 148 K C 0.965 177.367 176.600 -0.330 0.000 1.047 148 K CA 0.130 56.226 56.287 -0.319 0.000 0.976 148 K CB -0.030 32.316 32.500 -0.257 0.000 0.765 148 K HN -0.006 nan 8.250 nan 0.000 0.474 149 S N 1.449 116.863 115.700 -0.476 0.000 2.558 149 S HA 0.023 4.449 4.470 -0.073 0.000 0.288 149 S C 0.783 175.270 174.600 -0.189 0.000 1.318 149 S CA 0.135 58.070 58.200 -0.441 0.000 1.056 149 S CB 0.424 63.252 63.200 -0.619 0.000 0.853 149 S HN 0.040 nan 8.310 nan 0.000 0.505 150 K N 3.237 123.557 120.400 -0.134 0.000 2.447 150 K HA 0.294 4.571 4.320 -0.073 0.000 0.205 150 K C -0.221 176.352 176.600 -0.045 0.000 1.059 150 K CA -0.040 56.209 56.287 -0.064 0.000 1.065 150 K CB 0.187 32.650 32.500 -0.062 0.000 0.885 150 K HN 0.595 nan 8.250 nan 0.000 0.545 151 I N 1.362 121.906 120.570 -0.044 0.000 2.496 151 I HA -0.052 4.074 4.170 -0.073 0.000 0.285 151 I C 2.035 178.089 176.117 -0.104 0.000 1.080 151 I CA 0.043 61.300 61.300 -0.072 0.000 1.404 151 I CB 1.288 39.252 38.000 -0.059 0.000 1.403 151 I HN 0.036 nan 8.210 nan 0.000 0.539 152 S N 3.847 119.478 115.700 -0.114 0.000 2.380 152 S HA -0.314 4.112 4.470 -0.073 0.000 0.229 152 S C 2.067 176.617 174.600 -0.082 0.000 1.050 152 S CA 2.781 60.932 58.200 -0.081 0.000 1.100 152 S CB -0.249 62.902 63.200 -0.082 0.000 0.984 152 S HN 0.892 nan 8.310 nan 0.000 0.434 153 T N -0.721 113.705 114.554 -0.213 0.000 2.904 153 T HA -0.002 4.304 4.350 -0.073 0.000 0.267 153 T C 1.471 176.192 174.700 0.035 0.000 1.059 153 T CA 1.374 63.377 62.100 -0.163 0.000 1.137 153 T CB -0.473 68.231 68.868 -0.273 0.000 0.879 153 T HN 0.721 nan 8.240 nan 0.000 0.467 154 Y N 0.631 121.032 120.300 0.167 0.000 2.475 154 Y HA 0.225 4.730 4.550 -0.074 0.000 0.289 154 Y C 2.613 178.724 175.900 0.351 0.000 1.121 154 Y CA 0.196 58.479 58.100 0.306 0.000 1.257 154 Y CB 0.057 38.555 38.460 0.063 0.000 1.026 154 Y HN 0.303 nan 8.280 nan 0.000 0.555 155 E N 0.966 121.352 120.200 0.311 0.000 2.072 155 E HA -0.194 4.112 4.350 -0.073 0.000 0.190 155 E C 1.973 178.761 176.600 0.314 0.000 0.982 155 E CA 0.825 57.398 56.400 0.289 0.000 0.803 155 E CB -0.019 29.774 29.700 0.155 0.000 0.755 155 E HN 0.333 nan 8.360 nan 0.000 0.453 156 K N 0.508 121.055 120.400 0.245 0.000 2.148 156 K HA -0.077 4.200 4.320 -0.073 0.000 0.204 156 K C 2.073 178.853 176.600 0.300 0.000 1.050 156 K CA 0.848 57.265 56.287 0.217 0.000 0.942 156 K CB 0.090 32.678 32.500 0.146 0.000 0.724 156 K HN 0.065 nan 8.250 nan 0.000 0.446 157 M N -0.534 119.307 119.600 0.401 0.000 2.175 157 M HA -0.164 4.272 4.480 -0.073 0.000 0.264 157 M C 1.959 178.508 176.300 0.414 0.000 1.063 157 M CA 1.283 56.881 55.300 0.496 0.000 1.119 157 M CB -0.313 32.626 32.600 0.564 0.000 1.377 157 M HN 0.399 nan 8.290 nan 0.000 0.415 158 W N 1.063 122.520 121.300 0.262 0.000 2.402 158 W HA -0.150 4.467 4.660 -0.072 0.000 0.286 158 W C 2.073 178.655 176.519 0.104 0.000 1.221 158 W CA 1.263 58.710 57.345 0.170 0.000 1.257 158 W CB -0.008 29.592 29.460 0.233 0.000 1.120 158 W HN 0.208 nan 8.180 nan 0.000 0.551 159 A N 0.320 123.145 122.820 0.008 0.000 1.902 159 A HA -0.257 4.020 4.320 -0.073 0.000 0.217 159 A C 1.753 179.234 177.584 -0.171 0.000 1.181 159 A CA 1.544 53.496 52.037 -0.142 0.000 0.623 159 A CB -1.541 17.472 19.000 0.020 0.000 0.818 159 A HN 0.394 nan 8.150 nan 0.000 0.443 160 F N -0.412 119.421 119.950 -0.195 0.000 2.502 160 F HA 0.009 4.493 4.527 -0.072 0.000 0.298 160 F C 2.146 177.709 175.800 -0.394 0.000 1.111 160 F CA 1.340 59.169 58.000 -0.285 0.000 1.445 160 F CB -0.038 38.757 39.000 -0.343 0.000 1.081 160 F HN 0.143 nan 8.300 nan 0.000 0.558 161 M N -1.721 117.711 119.600 -0.280 0.000 2.545 161 M HA -0.028 4.408 4.480 -0.073 0.000 0.264 161 M C 2.249 178.226 176.300 -0.538 0.000 1.155 161 M CA 1.131 56.232 55.300 -0.332 0.000 1.162 161 M CB -0.075 32.447 32.600 -0.130 0.000 1.330 161 M HN 0.120 nan 8.290 nan 0.000 0.479 162 S N -0.194 114.983 115.700 -0.870 0.000 2.398 162 S HA -0.032 4.394 4.470 -0.073 0.000 0.220 162 S C 2.020 176.338 174.600 -0.470 0.000 1.046 162 S CA 0.816 58.498 58.200 -0.862 0.000 0.953 162 S CB -0.661 61.730 63.200 -1.348 0.000 0.856 162 S HN 0.443 nan 8.310 nan 0.000 0.506 163 S N 1.266 116.715 115.700 -0.418 0.000 2.406 163 S HA 0.127 4.553 4.470 -0.073 0.000 0.228 163 S C 1.510 175.936 174.600 -0.290 0.000 1.020 163 S CA 0.264 58.293 58.200 -0.285 0.000 0.965 163 S CB -0.472 62.591 63.200 -0.228 0.000 0.798 163 S HN 0.282 nan 8.310 nan 0.000 0.488 164 R N 1.852 122.123 120.500 -0.383 0.000 4.306 164 R HA 0.270 4.567 4.340 -0.073 0.000 0.266 164 R C 1.208 177.309 176.300 -0.332 0.000 1.624 164 R CA -0.219 55.631 56.100 -0.417 0.000 1.487 164 R CB -0.282 29.578 30.300 -0.733 0.000 1.441 164 R HN 0.512 nan 8.270 nan 0.000 0.750 165 Q N 0.524 120.174 119.800 -0.249 0.000 2.119 165 Q HA -0.173 4.124 4.340 -0.073 0.000 0.201 165 Q C 1.377 177.298 176.000 -0.131 0.000 0.972 165 Q CA 1.323 57.013 55.803 -0.189 0.000 0.847 165 Q CB 0.357 29.003 28.738 -0.153 0.000 0.903 165 Q HN 0.468 nan 8.270 nan 0.000 0.433 166 Q N 0.626 120.351 119.800 -0.125 0.000 1.927 166 Q HA -0.121 4.176 4.340 -0.073 0.000 0.210 166 Q C 0.861 176.814 176.000 -0.078 0.000 1.001 166 Q CA 1.964 57.713 55.803 -0.090 0.000 0.862 166 Q CB -0.327 28.359 28.738 -0.086 0.000 0.934 166 Q HN 0.341 nan 8.270 nan 0.000 0.420 167 S N -0.845 114.804 115.700 -0.085 0.000 3.513 167 S HA 0.584 5.010 4.470 -0.073 0.000 0.209 167 S C 0.222 174.819 174.600 -0.004 0.000 1.446 167 S CA 0.083 58.254 58.200 -0.049 0.000 1.150 167 S CB 0.769 63.951 63.200 -0.031 0.000 1.266 167 S HN 0.490 nan 8.310 nan 0.000 0.502 168 A N 1.542 124.362 122.820 0.001 0.000 1.703 168 A HA 0.472 4.749 4.320 -0.073 0.000 0.211 168 A C 0.192 177.863 177.584 0.145 0.000 1.773 168 A CA -0.207 51.883 52.037 0.088 0.000 1.186 168 A CB 0.159 19.123 19.000 -0.061 0.000 1.117 168 A HN 0.506 nan 8.150 nan 0.000 0.501 169 L N 1.743 123.000 121.223 0.057 0.000 2.399 169 L HA 0.580 4.876 4.340 -0.073 0.000 0.266 169 L C -0.006 176.889 176.870 0.043 0.000 1.114 169 L CA -0.851 54.039 54.840 0.083 0.000 0.804 169 L CB 1.551 43.654 42.059 0.074 0.000 1.146 169 L HN 0.399 nan 8.230 nan 0.000 0.451 170 V N -0.801 119.151 119.914 0.062 0.000 3.074 170 V HA 0.418 4.494 4.120 -0.073 0.000 0.314 170 V C 0.528 176.648 176.094 0.043 0.000 1.117 170 V CA -0.867 61.447 62.300 0.024 0.000 1.014 170 V CB 1.925 33.753 31.823 0.008 0.000 1.057 170 V HN 0.763 nan 8.190 nan 0.000 0.438 171 K N 1.096 121.513 120.400 0.028 0.000 2.062 171 K HA 0.012 4.288 4.320 -0.073 0.000 0.205 171 K C 0.473 177.104 176.600 0.051 0.000 1.051 171 K CA 1.727 58.036 56.287 0.037 0.000 0.941 171 K CB 0.060 32.575 32.500 0.025 0.000 0.719 171 K HN 1.038 nan 8.250 nan 0.000 0.440 172 N N -2.699 116.033 118.700 0.053 0.000 3.039 172 N HA 0.092 4.788 4.740 -0.073 0.000 0.257 172 N C 0.142 175.697 175.510 0.075 0.000 1.497 172 N CA -0.456 52.633 53.050 0.065 0.000 0.861 172 N CB 0.884 39.406 38.487 0.058 0.000 1.479 172 N HN -0.248 nan 8.380 nan 0.000 0.547 173 S N -0.146 115.604 115.700 0.083 0.000 2.359 173 S HA -0.189 4.237 4.470 -0.073 0.000 0.223 173 S C 0.743 175.396 174.600 0.089 0.000 1.039 173 S CA 1.772 60.029 58.200 0.095 0.000 1.042 173 S CB -0.611 62.647 63.200 0.096 0.000 0.915 173 S HN 0.669 nan 8.310 nan 0.000 0.439 174 D N 0.912 121.356 120.400 0.074 0.000 2.116 174 D HA -0.151 4.446 4.640 -0.073 0.000 0.193 174 D C 1.971 178.302 176.300 0.052 0.000 0.998 174 D CA 1.211 55.250 54.000 0.064 0.000 0.836 174 D CB -0.428 40.404 40.800 0.053 0.000 0.951 174 D HN 0.562 nan 8.370 nan 0.000 0.449 175 E N 0.104 120.328 120.200 0.040 0.000 2.106 175 E HA -0.097 4.209 4.350 -0.073 0.000 0.192 175 E C 2.138 178.740 176.600 0.004 0.000 0.984 175 E CA 0.986 57.393 56.400 0.012 0.000 0.806 175 E CB -0.166 29.533 29.700 -0.001 0.000 0.750 175 E HN 0.266 nan 8.360 nan 0.000 0.458 176 G N 1.238 110.067 108.800 0.050 0.000 2.421 176 G HA2 -0.239 3.677 3.960 -0.073 0.000 0.216 176 G HA3 -0.239 3.677 3.960 -0.073 0.000 0.216 176 G C 1.553 176.546 174.900 0.154 0.000 1.171 176 G CA 0.865 46.030 45.100 0.107 0.000 0.775 176 G HN 0.223 nan 8.290 nan 0.000 0.543 177 I N 0.201 120.850 120.570 0.131 0.000 2.315 177 I HA -0.162 3.965 4.170 -0.073 0.000 0.248 177 I C 2.776 178.952 176.117 0.099 0.000 1.117 177 I CA 1.287 62.666 61.300 0.130 0.000 1.404 177 I CB -0.189 37.877 38.000 0.110 0.000 1.071 177 I HN 0.162 nan 8.210 nan 0.000 0.419 178 Q N 0.963 120.800 119.800 0.062 0.000 2.096 178 Q HA -0.195 4.102 4.340 -0.073 0.000 0.204 178 Q C 2.305 178.319 176.000 0.024 0.000 0.982 178 Q CA 1.652 57.475 55.803 0.034 0.000 0.850 178 Q CB -0.053 28.693 28.738 0.014 0.000 0.901 178 Q HN 0.234 nan 8.270 nan 0.000 0.422 179 R N -0.678 119.814 120.500 -0.012 0.000 2.092 179 R HA -0.053 4.243 4.340 -0.073 0.000 0.231 179 R C 2.201 178.580 176.300 0.132 0.000 1.119 179 R CA 1.287 57.339 56.100 -0.080 0.000 0.970 179 R CB -0.658 29.341 30.300 -0.501 0.000 0.864 179 R HN 0.252 nan 8.270 nan 0.000 0.440 180 V N 1.428 121.499 119.914 0.262 0.000 2.358 180 V HA -0.200 3.876 4.120 -0.073 0.000 0.246 180 V C 2.435 178.625 176.094 0.160 0.000 1.047 180 V CA 1.455 63.940 62.300 0.308 0.000 1.035 180 V CB -0.423 31.571 31.823 0.284 0.000 0.658 180 V HN 0.170 nan 8.190 nan 0.000 0.452 181 L N 0.373 121.659 121.223 0.104 0.000 2.044 181 L HA -0.119 4.178 4.340 -0.073 0.000 0.205 181 L C 2.795 179.693 176.870 0.047 0.000 1.075 181 L CA 2.093 56.967 54.840 0.056 0.000 0.747 181 L CB -0.974 41.112 42.059 0.044 0.000 0.903 181 L HN 0.556 nan 8.230 nan 0.000 0.435 182 T N -4.144 110.439 114.554 0.049 0.000 2.937 182 T HA -0.010 4.296 4.350 -0.073 0.000 0.260 182 T C 0.968 175.697 174.700 0.048 0.000 1.051 182 T CA 0.776 62.898 62.100 0.036 0.000 1.141 182 T CB -0.550 68.331 68.868 0.021 0.000 0.879 182 T HN 0.392 nan 8.240 nan 0.000 0.459 183 T N -0.546 114.053 114.554 0.076 0.000 2.940 183 T HA 0.469 4.776 4.350 -0.073 0.000 0.288 183 T C -0.853 173.951 174.700 0.173 0.000 1.045 183 T CA -0.832 61.330 62.100 0.104 0.000 1.018 183 T CB 1.589 70.511 68.868 0.091 0.000 1.151 183 T HN -0.048 nan 8.240 nan 0.000 0.529 184 D N 0.876 121.389 120.400 0.189 0.000 2.545 184 D HA 0.197 4.793 4.640 -0.073 0.000 0.227 184 D C -1.298 175.225 176.300 0.371 0.000 1.150 184 D CA -0.052 54.102 54.000 0.256 0.000 1.046 184 D CB -1.019 39.903 40.800 0.203 0.000 1.098 184 D HN 0.514 nan 8.370 nan 0.000 0.502 185 Y N 1.015 121.474 120.300 0.265 0.000 2.477 185 Y HA 0.595 5.102 4.550 -0.071 0.000 0.347 185 Y C -1.314 174.764 175.900 0.296 0.000 0.981 185 Y CA -1.185 57.051 58.100 0.226 0.000 1.033 185 Y CB 1.670 40.220 38.460 0.151 0.000 1.245 185 Y HN 0.183 nan 8.280 nan 0.000 0.455 186 A N 5.855 128.390 122.820 -0.476 0.000 2.318 186 A HA 0.644 4.920 4.320 -0.073 0.000 0.317 186 A C -2.136 175.080 177.584 -0.612 0.000 1.159 186 A CA -0.658 51.161 52.037 -0.363 0.000 0.799 186 A CB 0.987 19.703 19.000 -0.473 0.000 1.194 186 A HN 0.732 nan 8.150 nan 0.000 0.479 187 L N 3.461 124.581 121.223 -0.171 0.000 2.295 187 L HA 0.529 4.825 4.340 -0.073 0.000 0.285 187 L C -1.033 175.854 176.870 0.027 0.000 1.035 187 L CA -0.459 54.381 54.840 -0.000 0.000 0.806 187 L CB 1.121 43.322 42.059 0.236 0.000 1.214 187 L HN 0.531 nan 8.230 nan 0.000 0.426 188 L N 7.223 128.473 121.223 0.045 0.000 2.264 188 L HA 0.572 4.868 4.340 -0.073 0.000 0.289 188 L C 0.032 176.971 176.870 0.114 0.000 1.044 188 L CA 0.006 54.895 54.840 0.081 0.000 0.807 188 L CB 0.785 42.906 42.059 0.102 0.000 1.192 188 L HN 0.927 nan 8.230 nan 0.000 0.425 189 M N 1.235 120.892 119.600 0.094 0.000 3.084 189 M HA 0.485 4.921 4.480 -0.073 0.000 0.273 189 M C -1.159 175.170 176.300 0.048 0.000 1.242 189 M CA -0.895 54.456 55.300 0.085 0.000 0.819 189 M CB 2.165 34.828 32.600 0.107 0.000 1.625 189 M HN 0.313 nan 8.290 nan 0.000 0.493 190 E N 1.658 121.884 120.200 0.044 0.000 2.465 190 E HA 0.056 4.362 4.350 -0.073 0.000 0.260 190 E C 0.889 177.525 176.600 0.060 0.000 0.980 190 E CA 0.543 56.956 56.400 0.022 0.000 0.927 190 E CB 0.884 30.615 29.700 0.053 0.000 0.934 190 E HN 0.742 nan 8.360 nan 0.000 0.459 191 S N 1.838 117.543 115.700 0.009 0.000 2.419 191 S HA -0.232 4.194 4.470 -0.073 0.000 0.235 191 S C 1.941 176.608 174.600 0.112 0.000 1.019 191 S CA 1.626 59.846 58.200 0.034 0.000 0.982 191 S CB -0.631 62.551 63.200 -0.030 0.000 0.789 191 S HN 0.707 nan 8.310 nan 0.000 0.490 192 T N 0.135 114.772 114.554 0.138 0.000 2.684 192 T HA -0.144 4.162 4.350 -0.073 0.000 0.267 192 T C 1.992 177.011 174.700 0.531 0.000 1.036 192 T CA 1.694 63.988 62.100 0.323 0.000 1.148 192 T CB -1.189 67.926 68.868 0.411 0.000 0.863 192 T HN 0.433 nan 8.240 nan 0.000 0.436 193 S N 0.942 116.866 115.700 0.374 0.000 2.368 193 S HA -0.030 4.397 4.470 -0.073 0.000 0.225 193 S C 2.060 176.838 174.600 0.297 0.000 1.030 193 S CA 1.103 59.489 58.200 0.309 0.000 0.999 193 S CB -0.720 62.607 63.200 0.213 0.000 0.844 193 S HN 0.569 nan 8.310 nan 0.000 0.459 194 I N 1.221 121.933 120.570 0.236 0.000 2.163 194 I HA -0.197 3.929 4.170 -0.073 0.000 0.243 194 I C 2.546 178.795 176.117 0.219 0.000 1.085 194 I CA 1.613 63.029 61.300 0.192 0.000 1.347 194 I CB -0.467 37.613 38.000 0.133 0.000 1.044 194 I HN 0.394 nan 8.210 nan 0.000 0.408 195 E N -0.061 120.308 120.200 0.281 0.000 2.085 195 E HA -0.284 4.022 4.350 -0.073 0.000 0.194 195 E C 2.102 178.950 176.600 0.412 0.000 0.994 195 E CA 1.539 58.133 56.400 0.323 0.000 0.801 195 E CB -0.262 29.633 29.700 0.325 0.000 0.743 195 E HN 0.473 nan 8.360 nan 0.000 0.453 196 Y N 0.893 121.391 120.300 0.329 0.000 2.181 196 Y HA -0.240 4.263 4.550 -0.078 0.000 0.288 196 Y C 2.093 178.000 175.900 0.012 0.000 1.146 196 Y CA 1.127 59.220 58.100 -0.012 0.000 1.164 196 Y CB -0.087 38.193 38.460 -0.299 0.000 0.982 196 Y HN -0.157 nan 8.280 nan 0.000 0.515 197 V N -0.395 119.605 119.914 0.143 0.000 2.323 197 V HA -0.283 3.793 4.120 -0.073 0.000 0.244 197 V C 2.517 178.622 176.094 0.018 0.000 1.041 197 V CA 2.346 64.686 62.300 0.066 0.000 1.025 197 V CB -1.285 30.615 31.823 0.129 0.000 0.656 197 V HN 0.650 nan 8.190 nan 0.000 0.451 198 T N -2.555 112.034 114.554 0.058 0.000 2.867 198 T HA -0.225 4.081 4.350 -0.073 0.000 0.268 198 T C 1.806 176.513 174.700 0.012 0.000 1.057 198 T CA 1.004 63.129 62.100 0.042 0.000 1.136 198 T CB -0.309 68.598 68.868 0.065 0.000 0.874 198 T HN 0.348 nan 8.240 nan 0.000 0.466 199 Q N 0.913 120.712 119.800 -0.001 0.000 2.226 199 Q HA 0.045 4.341 4.340 -0.073 0.000 0.204 199 Q C 2.200 178.151 176.000 -0.083 0.000 0.975 199 Q CA 1.224 57.007 55.803 -0.033 0.000 0.866 199 Q CB -0.130 28.587 28.738 -0.034 0.000 0.915 199 Q HN 0.616 nan 8.270 nan 0.000 0.440 200 R N -0.503 119.927 120.500 -0.117 0.000 2.307 200 R HA 0.109 4.406 4.340 -0.073 0.000 0.200 200 R C -0.196 176.070 176.300 -0.057 0.000 0.893 200 R CA 0.090 56.120 56.100 -0.117 0.000 1.042 200 R CB 0.566 30.749 30.300 -0.195 0.000 1.059 200 R HN 0.080 nan 8.270 nan 0.000 0.530 201 N N -0.700 117.981 118.700 -0.032 0.000 2.623 201 N HA 0.135 4.832 4.740 -0.073 0.000 0.256 201 N C -0.592 174.915 175.510 -0.005 0.000 1.045 201 N CA -0.296 52.748 53.050 -0.011 0.000 0.863 201 N CB 1.467 39.958 38.487 0.006 0.000 1.182 201 N HN -0.026 nan 8.380 nan 0.000 0.523 202 C N 0.412 119.707 119.300 -0.008 0.000 2.466 202 C HA 0.027 4.443 4.460 -0.073 0.000 0.283 202 C C 1.700 176.685 174.990 -0.008 0.000 1.472 202 C CA 0.218 59.232 59.018 -0.006 0.000 1.765 202 C CB -0.894 26.842 27.740 -0.008 0.000 1.724 202 C HN 0.687 nan 8.230 nan 0.000 0.560 203 N N 0.341 119.035 118.700 -0.010 0.000 2.412 203 N HA 0.109 4.805 4.740 -0.073 0.000 0.184 203 N C -0.073 175.421 175.510 -0.026 0.000 1.101 203 N CA 0.588 53.626 53.050 -0.020 0.000 0.881 203 N CB 0.185 38.659 38.487 -0.021 0.000 0.969 203 N HN 0.329 nan 8.380 nan 0.000 0.459 204 L N -0.402 120.817 121.223 -0.007 0.000 2.334 204 L HA 0.478 4.774 4.340 -0.073 0.000 0.273 204 L C 0.389 177.272 176.870 0.021 0.000 1.013 204 L CA -0.273 54.571 54.840 0.006 0.000 0.816 204 L CB 1.943 44.022 42.059 0.032 0.000 1.278 204 L HN -0.230 nan 8.230 nan 0.000 0.431 205 T N 0.990 115.566 114.554 0.036 0.000 2.883 205 T HA 0.353 4.659 4.350 -0.073 0.000 0.301 205 T C -1.100 173.646 174.700 0.076 0.000 1.158 205 T CA -0.534 61.596 62.100 0.049 0.000 1.007 205 T CB 1.415 70.304 68.868 0.036 0.000 1.186 205 T HN 0.613 nan 8.240 nan 0.000 0.499 206 Q N 2.653 122.493 119.800 0.068 0.000 2.314 206 Q HA 0.420 4.717 4.340 -0.073 0.000 0.258 206 Q C -0.831 175.206 176.000 0.063 0.000 0.954 206 Q CA -0.471 55.372 55.803 0.067 0.000 0.890 206 Q CB 0.457 29.227 28.738 0.054 0.000 1.210 206 Q HN 0.490 nan 8.270 nan 0.000 0.410 207 I N 3.939 124.545 120.570 0.061 0.000 2.378 207 I HA 0.436 4.562 4.170 -0.073 0.000 0.291 207 I C 0.846 176.975 176.117 0.019 0.000 0.992 207 I CA 0.588 61.916 61.300 0.048 0.000 1.154 207 I CB 0.231 38.264 38.000 0.054 0.000 1.315 207 I HN 0.979 nan 8.210 nan 0.000 0.448 208 G N 4.974 113.783 108.800 0.015 0.000 2.698 208 G HA2 -0.070 3.846 3.960 -0.073 0.000 0.233 208 G HA3 -0.070 3.846 3.960 -0.073 0.000 0.233 208 G C 0.160 175.062 174.900 0.003 0.000 1.352 208 G CA -0.250 44.854 45.100 0.007 0.000 0.879 208 G HN 0.976 nan 8.290 nan 0.000 0.567 209 G N -1.440 107.359 108.800 -0.002 0.000 2.695 209 G HA2 0.649 4.565 3.960 -0.073 0.000 0.213 209 G HA3 0.649 4.565 3.960 -0.073 0.000 0.213 209 G C 0.080 174.962 174.900 -0.030 0.000 1.406 209 G CA -0.655 44.437 45.100 -0.014 0.000 1.049 209 G HN 1.020 nan 8.290 nan 0.000 0.573 210 L N 0.671 121.863 121.223 -0.051 0.000 2.276 210 L HA 0.330 4.626 4.340 -0.073 0.000 0.286 210 L C 1.199 178.004 176.870 -0.108 0.000 1.061 210 L CA -0.402 54.382 54.840 -0.093 0.000 0.807 210 L CB 1.718 43.711 42.059 -0.111 0.000 1.177 210 L HN 0.417 nan 8.230 nan 0.000 0.429 211 I N 1.146 121.606 120.570 -0.184 0.000 2.286 211 I HA -0.141 3.985 4.170 -0.073 0.000 0.245 211 I C 0.866 176.776 176.117 -0.346 0.000 1.104 211 I CA 1.093 62.233 61.300 -0.267 0.000 1.397 211 I CB 0.054 37.779 38.000 -0.459 0.000 1.072 211 I HN 0.808 nan 8.210 nan 0.000 0.417 212 D N -1.297 118.829 120.400 -0.457 0.000 2.758 212 D HA 0.340 4.936 4.640 -0.073 0.000 0.262 212 D C -0.619 175.529 176.300 -0.253 0.000 1.113 212 D CA -0.587 53.188 54.000 -0.375 0.000 1.114 212 D CB 1.537 41.962 40.800 -0.625 0.000 1.363 212 D HN -0.166 nan 8.370 nan 0.000 0.617 213 S N -1.308 114.270 115.700 -0.203 0.000 2.619 213 S HA 0.611 5.037 4.470 -0.073 0.000 0.280 213 S C -1.433 173.060 174.600 -0.177 0.000 1.150 213 S CA -0.781 57.315 58.200 -0.175 0.000 0.978 213 S CB 0.330 63.455 63.200 -0.125 0.000 1.041 213 S HN 0.689 nan 8.310 nan 0.000 0.485 214 K N 1.956 122.228 120.400 -0.214 0.000 2.615 214 K HA 0.741 5.017 4.320 -0.073 0.000 0.291 214 K C -0.616 175.804 176.600 -0.300 0.000 1.017 214 K CA -1.270 54.882 56.287 -0.226 0.000 0.882 214 K CB 0.978 33.352 32.500 -0.210 0.000 1.522 214 K HN 0.659 nan 8.250 nan 0.000 0.412 215 G N 0.419 109.034 108.800 -0.309 0.000 2.612 215 G HA2 0.522 4.438 3.960 -0.073 0.000 0.298 215 G HA3 0.522 4.438 3.960 -0.073 0.000 0.298 215 G C -1.685 173.006 174.900 -0.347 0.000 1.336 215 G CA -0.854 44.013 45.100 -0.388 0.000 0.953 215 G HN 0.438 nan 8.290 nan 0.000 0.482 216 Y N 0.270 120.293 120.300 -0.462 0.000 2.316 216 Y HA 0.515 5.039 4.550 -0.043 0.000 0.331 216 Y C 1.117 176.620 175.900 -0.662 0.000 1.083 216 Y CA -0.491 57.274 58.100 -0.558 0.000 1.206 216 Y CB 1.871 39.879 38.460 -0.754 0.000 1.195 216 Y HN 0.656 nan 8.280 nan 0.000 0.497 217 G N 1.473 110.268 108.800 -0.008 0.000 2.630 217 G HA2 0.513 4.430 3.960 -0.073 0.000 0.296 217 G HA3 0.513 4.430 3.960 -0.073 0.000 0.296 217 G C -1.553 173.695 174.900 0.578 0.000 1.285 217 G CA -0.797 44.467 45.100 0.274 0.000 0.958 217 G HN 0.402 nan 8.290 nan 0.000 0.479 218 V N 0.705 120.923 119.914 0.507 0.000 2.455 218 V HA 0.515 4.592 4.120 -0.073 0.000 0.273 218 V C 1.188 177.352 176.094 0.117 0.000 1.045 218 V CA 0.045 62.522 62.300 0.295 0.000 0.976 218 V CB 0.862 32.792 31.823 0.177 0.000 0.993 218 V HN 0.895 nan 8.190 nan 0.000 0.475 219 G N 3.608 112.358 108.800 -0.084 0.000 2.420 219 G HA2 0.614 4.531 3.960 -0.073 0.000 0.284 219 G HA3 0.614 4.531 3.960 -0.073 0.000 0.284 219 G C -0.047 174.677 174.900 -0.294 0.000 1.177 219 G CA 0.157 44.981 45.100 -0.460 0.000 0.841 219 G HN 0.868 nan 8.290 nan 0.000 0.527 220 T N -0.547 113.816 114.554 -0.318 0.000 2.864 220 T HA 0.740 5.046 4.350 -0.073 0.000 0.299 220 T C -3.068 171.510 174.700 -0.202 0.000 1.166 220 T CA -1.744 60.235 62.100 -0.203 0.000 1.007 220 T CB 2.589 71.390 68.868 -0.111 0.000 1.219 220 T HN 0.372 nan 8.240 nan 0.000 0.506 221 P HA 0.275 nan 4.420 nan 0.000 0.270 221 P C 0.049 177.296 177.300 -0.088 0.000 1.223 221 P CA -0.490 62.552 63.100 -0.096 0.000 0.785 221 P CB 0.444 32.099 31.700 -0.075 0.000 0.923 222 I N 0.966 121.496 120.570 -0.066 0.000 2.752 222 I HA 0.007 4.133 4.170 -0.073 0.000 0.289 222 I C 1.716 177.811 176.117 -0.036 0.000 1.197 222 I CA 1.552 62.820 61.300 -0.053 0.000 1.432 222 I CB -0.681 37.293 38.000 -0.043 0.000 1.359 222 I HN 0.784 nan 8.210 nan 0.000 0.571 223 G N 3.938 112.717 108.800 -0.036 0.000 2.176 223 G HA2 -0.288 3.628 3.960 -0.073 0.000 0.253 223 G HA3 -0.288 3.628 3.960 -0.073 0.000 0.253 223 G C 0.490 175.363 174.900 -0.044 0.000 0.979 223 G CA 0.274 45.354 45.100 -0.034 0.000 0.641 223 G HN 0.720 nan 8.290 nan 0.000 0.530 224 S N 1.574 117.247 115.700 -0.044 0.000 2.546 224 S HA 0.389 4.815 4.470 -0.073 0.000 0.290 224 S C 0.060 174.635 174.600 -0.042 0.000 1.290 224 S CA 0.052 58.236 58.200 -0.027 0.000 1.069 224 S CB 1.102 64.309 63.200 0.011 0.000 0.846 224 S HN 0.272 nan 8.310 nan 0.000 0.495 225 P HA 0.024 nan 4.420 nan 0.000 0.245 225 P C 0.224 177.346 177.300 -0.297 0.000 1.212 225 P CA 0.685 63.654 63.100 -0.219 0.000 0.774 225 P CB -0.117 31.395 31.700 -0.312 0.000 0.999 226 Y N -0.343 119.917 120.300 -0.067 0.000 2.490 226 Y HA 0.116 4.622 4.550 -0.074 0.000 0.285 226 Y C 2.871 178.750 175.900 -0.035 0.000 1.117 226 Y CA 0.153 58.215 58.100 -0.063 0.000 1.262 226 Y CB -0.388 37.989 38.460 -0.137 0.000 1.043 226 Y HN -0.167 nan 8.280 nan 0.000 0.553 227 R N 0.974 121.527 120.500 0.089 0.000 2.080 227 R HA -0.189 4.108 4.340 -0.073 0.000 0.236 227 R C 1.114 177.458 176.300 0.072 0.000 1.137 227 R CA 2.250 58.392 56.100 0.070 0.000 0.943 227 R CB -0.451 29.872 30.300 0.038 0.000 0.846 227 R HN 0.255 nan 8.270 nan 0.000 0.431 228 D N 0.402 120.829 120.400 0.045 0.000 2.178 228 D HA -0.089 4.507 4.640 -0.073 0.000 0.202 228 D C 1.890 178.222 176.300 0.054 0.000 0.974 228 D CA 1.067 55.093 54.000 0.043 0.000 0.841 228 D CB 0.019 40.831 40.800 0.020 0.000 0.953 228 D HN 0.306 nan 8.370 nan 0.000 0.478 229 K N 0.175 120.609 120.400 0.056 0.000 2.097 229 K HA -0.042 4.234 4.320 -0.073 0.000 0.206 229 K C 2.231 178.899 176.600 0.113 0.000 1.049 229 K CA 0.616 56.950 56.287 0.079 0.000 0.933 229 K CB 0.055 32.609 32.500 0.090 0.000 0.717 229 K HN 0.193 nan 8.250 nan 0.000 0.442 230 I N 0.842 121.491 120.570 0.132 0.000 2.252 230 I HA -0.248 3.879 4.170 -0.073 0.000 0.245 230 I C 2.176 178.367 176.117 0.124 0.000 1.102 230 I CA 1.147 62.530 61.300 0.138 0.000 1.385 230 I CB -0.486 37.595 38.000 0.135 0.000 1.064 230 I HN 0.170 nan 8.210 nan 0.000 0.414 231 T N 1.530 116.152 114.554 0.113 0.000 2.635 231 T HA -0.167 4.139 4.350 -0.073 0.000 0.267 231 T C 1.953 176.706 174.700 0.089 0.000 1.040 231 T CA 1.381 63.544 62.100 0.105 0.000 1.156 231 T CB -0.143 68.777 68.868 0.086 0.000 0.863 231 T HN 0.118 nan 8.240 nan 0.000 0.430 232 I N 1.647 122.261 120.570 0.075 0.000 2.208 232 I HA -0.146 3.980 4.170 -0.073 0.000 0.245 232 I C 2.892 179.048 176.117 0.065 0.000 1.097 232 I CA 1.222 62.559 61.300 0.062 0.000 1.363 232 I CB -1.727 36.304 38.000 0.052 0.000 1.051 232 I HN 0.197 nan 8.210 nan 0.000 0.413 233 A N 0.975 123.840 122.820 0.076 0.000 1.902 233 A HA -0.163 4.114 4.320 -0.073 0.000 0.217 233 A C 2.411 180.038 177.584 0.071 0.000 1.181 233 A CA 1.354 53.432 52.037 0.068 0.000 0.623 233 A CB -0.778 18.268 19.000 0.077 0.000 0.818 233 A HN 0.362 nan 8.150 nan 0.000 0.443 234 I N -0.294 120.333 120.570 0.095 0.000 2.163 234 I HA -0.290 3.836 4.170 -0.073 0.000 0.243 234 I C 2.393 178.572 176.117 0.103 0.000 1.085 234 I CA 1.269 62.642 61.300 0.120 0.000 1.347 234 I CB -0.325 37.782 38.000 0.178 0.000 1.044 234 I HN 0.309 nan 8.210 nan 0.000 0.408 235 L N -0.008 121.265 121.223 0.085 0.000 2.046 235 L HA -0.267 4.029 4.340 -0.073 0.000 0.208 235 L C 2.696 179.600 176.870 0.056 0.000 1.077 235 L CA 1.464 56.344 54.840 0.066 0.000 0.747 235 L CB -0.697 41.395 42.059 0.054 0.000 0.896 235 L HN 0.372 nan 8.230 nan 0.000 0.432 236 Q N 0.612 120.442 119.800 0.051 0.000 2.061 236 Q HA -0.235 4.061 4.340 -0.073 0.000 0.204 236 Q C 2.383 178.409 176.000 0.044 0.000 0.984 236 Q CA 1.746 57.573 55.803 0.041 0.000 0.846 236 Q CB -0.146 28.614 28.738 0.036 0.000 0.902 236 Q HN 0.503 nan 8.270 nan 0.000 0.421 237 L N 0.720 121.973 121.223 0.051 0.000 2.079 237 L HA -0.236 4.061 4.340 -0.073 0.000 0.210 237 L C 2.930 179.843 176.870 0.072 0.000 1.081 237 L CA 1.293 56.166 54.840 0.055 0.000 0.752 237 L CB -0.591 41.499 42.059 0.053 0.000 0.896 237 L HN 0.397 nan 8.230 nan 0.000 0.433 238 Q N 0.733 120.582 119.800 0.082 0.000 2.020 238 Q HA -0.230 4.067 4.340 -0.073 0.000 0.202 238 Q C 1.974 178.010 176.000 0.059 0.000 0.982 238 Q CA 1.876 57.730 55.803 0.085 0.000 0.838 238 Q CB -0.046 28.742 28.738 0.082 0.000 0.899 238 Q HN 0.567 nan 8.270 nan 0.000 0.423 239 E N 0.194 120.421 120.200 0.045 0.000 2.150 239 E HA -0.160 4.146 4.350 -0.073 0.000 0.193 239 E C 1.704 178.319 176.600 0.024 0.000 0.985 239 E CA 0.884 57.301 56.400 0.029 0.000 0.814 239 E CB 0.022 29.737 29.700 0.025 0.000 0.752 239 E HN 0.468 nan 8.360 nan 0.000 0.466 240 E N -0.542 119.676 120.200 0.031 0.000 2.482 240 E HA -0.002 4.304 4.350 -0.073 0.000 0.196 240 E C 0.981 177.600 176.600 0.032 0.000 1.047 240 E CA 0.309 56.725 56.400 0.026 0.000 0.869 240 E CB 0.325 30.041 29.700 0.027 0.000 0.836 240 E HN 0.382 nan 8.360 nan 0.000 0.520 241 G N 1.600 110.426 108.800 0.044 0.000 2.157 241 G HA2 -0.340 3.576 3.960 -0.073 0.000 0.248 241 G HA3 -0.340 3.576 3.960 -0.073 0.000 0.248 241 G C 0.874 175.844 174.900 0.115 0.000 0.979 241 G CA 0.609 45.746 45.100 0.062 0.000 0.650 241 G HN 0.234 nan 8.290 nan 0.000 0.529 242 K N -0.327 120.129 120.400 0.093 0.000 2.116 242 K HA 0.266 4.542 4.320 -0.073 0.000 0.203 242 K C 2.523 179.191 176.600 0.113 0.000 1.052 242 K CA 1.049 57.389 56.287 0.088 0.000 0.952 242 K CB -0.132 32.398 32.500 0.051 0.000 0.729 242 K HN 0.442 nan 8.250 nan 0.000 0.446 243 L N 0.098 121.403 121.223 0.137 0.000 2.083 243 L HA -0.212 4.084 4.340 -0.073 0.000 0.209 243 L C 2.580 179.586 176.870 0.227 0.000 1.083 243 L CA 1.422 56.378 54.840 0.194 0.000 0.752 243 L CB -0.615 41.575 42.059 0.220 0.000 0.899 243 L HN 0.302 nan 8.230 nan 0.000 0.433 244 H N 1.142 120.275 119.070 0.104 0.000 2.321 244 H HA -0.226 4.281 4.556 -0.082 0.000 0.300 244 H C 2.385 177.773 175.328 0.100 0.000 1.087 244 H CA 2.367 58.464 56.048 0.081 0.000 1.319 244 H CB -0.036 29.755 29.762 0.048 0.000 1.379 244 H HN 0.314 nan 8.280 nan 0.000 0.501 245 M N -1.268 118.431 119.600 0.166 0.000 2.254 245 M HA -0.043 4.393 4.480 -0.073 0.000 0.265 245 M C 2.063 178.413 176.300 0.084 0.000 1.066 245 M CA 1.652 57.009 55.300 0.095 0.000 1.123 245 M CB -0.220 32.454 32.600 0.124 0.000 1.388 245 M HN 0.240 nan 8.290 nan 0.000 0.425 246 M N 0.927 120.611 119.600 0.141 0.000 2.132 246 M HA -0.117 4.319 4.480 -0.073 0.000 0.263 246 M C 2.311 178.908 176.300 0.496 0.000 1.065 246 M CA 1.701 57.142 55.300 0.234 0.000 1.122 246 M CB -0.331 32.309 32.600 0.067 0.000 1.365 246 M HN 0.253 nan 8.290 nan 0.000 0.411 247 K N 0.733 121.381 120.400 0.414 0.000 2.026 247 K HA -0.153 4.123 4.320 -0.073 0.000 0.208 247 K C 1.753 178.517 176.600 0.273 0.000 1.048 247 K CA 1.495 57.959 56.287 0.294 0.000 0.929 247 K CB -0.171 32.275 32.500 -0.089 0.000 0.713 247 K HN 0.161 nan 8.250 nan 0.000 0.439 248 E N 0.878 121.103 120.200 0.042 0.000 2.058 248 E HA -0.233 4.073 4.350 -0.073 0.000 0.194 248 E C 1.939 178.587 176.600 0.080 0.000 0.997 248 E CA 1.213 57.623 56.400 0.017 0.000 0.801 248 E CB -0.231 29.395 29.700 -0.122 0.000 0.746 248 E HN 0.431 nan 8.360 nan 0.000 0.450 249 K N -0.276 120.141 120.400 0.028 0.000 2.089 249 K HA -0.201 4.075 4.320 -0.073 0.000 0.210 249 K C 1.847 178.284 176.600 -0.271 0.000 1.048 249 K CA 1.906 58.077 56.287 -0.195 0.000 0.926 249 K CB -0.183 32.107 32.500 -0.349 0.000 0.714 249 K HN 0.136 nan 8.250 nan 0.000 0.448 250 W N -1.411 120.065 121.300 0.293 0.000 2.762 250 W HA 0.101 4.714 4.660 -0.079 0.000 0.265 250 W C 1.991 178.659 176.519 0.249 0.000 1.263 250 W CA -0.610 56.893 57.345 0.265 0.000 1.411 250 W CB -0.009 29.628 29.460 0.294 0.000 1.065 250 W HN 0.145 nan 8.180 nan 0.000 0.609 251 W N 1.602 123.072 121.300 0.283 0.000 2.588 251 W HA 0.044 4.678 4.660 -0.044 0.000 0.277 251 W C 0.864 177.399 176.519 0.027 0.000 1.221 251 W CA 0.170 57.641 57.345 0.209 0.000 1.355 251 W CB -0.133 29.422 29.460 0.158 0.000 1.083 251 W HN -0.269 nan 8.180 nan 0.000 0.581 252 R N 1.150 121.776 120.500 0.210 0.000 2.522 252 R HA 0.343 4.639 4.340 -0.073 0.000 0.284 252 R C 0.297 176.592 176.300 -0.007 0.000 1.032 252 R CA 0.673 56.820 56.100 0.078 0.000 1.049 252 R CB -0.039 30.290 30.300 0.048 0.000 0.956 252 R HN -0.104 nan 8.270 nan 0.000 0.422 253 G N 1.612 110.393 108.800 -0.032 0.000 2.736 253 G HA2 0.220 4.136 3.960 -0.073 0.000 0.229 253 G HA3 0.220 4.136 3.960 -0.073 0.000 0.229 253 G C -0.547 174.328 174.900 -0.041 0.000 1.380 253 G CA -1.007 44.052 45.100 -0.068 0.000 1.040 253 G HN 0.605 nan 8.290 nan 0.000 0.568 254 N N 0.000 118.675 118.700 -0.041 0.000 1.763 254 N HA 0.000 4.696 4.740 -0.073 0.000 0.220 254 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 254 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667